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 3gpt_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 0.000 177.491 177.584 -0.155 0.000 1.274 6 A CA 0.000 51.974 52.037 -0.105 0.000 0.836 6 A CB 0.000 18.943 19.000 -0.095 0.000 0.831 7 G N -1.071 107.540 108.800 -0.315 0.000 2.882 7 G HA2 0.154 4.114 3.960 -0.000 0.000 0.206 7 G HA3 0.154 4.114 3.960 -0.000 0.000 0.206 7 G C 0.754 175.446 174.900 -0.348 0.000 1.155 7 G CA 1.156 46.073 45.100 -0.305 0.000 0.800 7 G HN 0.451 nan 8.290 nan 0.000 0.524 8 Y N 1.016 121.193 120.300 -0.206 0.000 2.490 8 Y HA 0.040 4.590 4.550 -0.000 0.000 0.281 8 Y C 1.989 177.825 175.900 -0.107 0.000 1.174 8 Y CA -0.408 57.513 58.100 -0.299 0.000 1.295 8 Y CB 0.177 38.535 38.460 -0.171 0.000 1.062 8 Y HN 0.371 nan 8.280 nan 0.000 0.522 9 D N -0.198 120.260 120.400 0.096 0.000 2.390 9 D HA -0.112 4.528 4.640 -0.000 0.000 0.235 9 D C 1.145 177.552 176.300 0.178 0.000 1.040 9 D CA 0.492 54.572 54.000 0.133 0.000 0.923 9 D CB -0.022 40.860 40.800 0.136 0.000 0.886 9 D HN 0.329 nan 8.370 nan 0.000 0.532 10 R N -1.000 119.592 120.500 0.153 0.000 2.446 10 R HA 0.180 4.520 4.340 -0.000 0.000 0.254 10 R C 1.286 177.812 176.300 0.377 0.000 0.918 10 R CA -0.131 56.099 56.100 0.217 0.000 1.069 10 R CB 0.227 30.596 30.300 0.115 0.000 1.194 10 R HN 0.424 nan 8.270 nan 0.000 0.534 11 H N 0.394 119.563 119.070 0.166 0.000 2.476 11 H HA 0.203 4.759 4.556 -0.000 0.000 0.292 11 H C 1.145 176.518 175.328 0.075 0.000 1.019 11 H CA 0.308 56.434 56.048 0.130 0.000 1.330 11 H CB 0.737 30.572 29.762 0.121 0.000 1.451 11 H HN 0.044 nan 8.280 nan 0.000 0.535 12 I N -0.532 120.154 120.570 0.194 0.000 3.023 12 I HA 0.377 4.547 4.170 -0.000 0.000 0.312 12 I C 0.892 177.043 176.117 0.056 0.000 1.056 12 I CA -0.935 60.424 61.300 0.097 0.000 1.033 12 I CB 2.040 40.083 38.000 0.073 0.000 1.233 12 I HN -0.038 nan 8.210 nan 0.000 0.462 13 T N -0.795 113.766 114.554 0.012 0.000 4.022 13 T HA 0.360 4.710 4.350 -0.000 0.000 0.347 13 T C 0.680 175.307 174.700 -0.121 0.000 1.227 13 T CA 0.870 62.940 62.100 -0.051 0.000 0.898 13 T CB 0.359 69.194 68.868 -0.057 0.000 2.033 13 T HN 0.948 nan 8.240 nan 0.000 0.525 14 E N -0.328 119.886 120.200 0.023 0.000 3.948 14 E HA -0.223 4.127 4.350 -0.000 0.000 0.200 14 E C -0.827 175.788 176.600 0.025 0.000 1.198 14 E CA 1.905 58.313 56.400 0.013 0.000 2.232 14 E CB -1.096 28.603 29.700 -0.003 0.000 1.824 14 E HN 0.578 nan 8.360 nan 0.000 0.346 15 F N -1.445 118.524 119.950 0.031 0.000 2.641 15 F HA 0.243 4.770 4.527 -0.000 0.000 0.308 15 F C 0.834 176.658 175.800 0.040 0.000 1.105 15 F CA 0.072 58.081 58.000 0.015 0.000 0.964 15 F CB 1.671 40.676 39.000 0.008 0.000 1.294 15 F HN 0.189 nan 8.300 nan 0.000 0.442 16 S N 0.800 116.651 115.700 0.252 0.000 2.433 16 S HA 0.126 4.596 4.470 -0.000 0.000 0.216 16 S C 1.303 176.001 174.600 0.164 0.000 1.031 16 S CA 0.291 58.620 58.200 0.216 0.000 0.931 16 S CB -0.080 63.294 63.200 0.290 0.000 0.875 16 S HN 0.635 nan 8.310 nan 0.000 0.553 17 K N 2.205 122.586 120.400 -0.031 0.000 2.361 17 K HA 0.146 4.466 4.320 -0.000 0.000 0.196 17 K C 0.919 177.520 176.600 0.001 0.000 1.039 17 K CA 0.624 56.905 56.287 -0.009 0.000 1.001 17 K CB -0.132 32.362 32.500 -0.009 0.000 0.795 17 K HN 0.599 nan 8.250 nan 0.000 0.495 18 S N 1.295 116.997 115.700 0.003 0.000 3.319 18 S HA -0.214 4.256 4.470 -0.000 0.000 0.183 18 S C 1.110 175.701 174.600 -0.014 0.000 0.374 18 S CA 0.424 58.592 58.200 -0.054 0.000 1.366 18 S CB -2.277 60.815 63.200 -0.179 0.000 0.664 18 S HN 0.527 nan 8.310 nan 0.000 0.243 19 G N 0.418 109.239 108.800 0.034 0.000 2.475 19 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.321 19 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.321 19 G C 0.277 175.292 174.900 0.192 0.000 0.922 19 G CA 1.062 46.189 45.100 0.046 0.000 0.843 19 G HN 0.829 nan 8.290 nan 0.000 0.511 20 R N -1.521 119.026 120.500 0.078 0.000 2.828 20 R HA 0.721 5.061 4.340 -0.000 0.000 0.264 20 R C -0.039 176.147 176.300 -0.190 0.000 1.022 20 R CA -0.987 55.037 56.100 -0.126 0.000 1.021 20 R CB 1.260 31.300 30.300 -0.433 0.000 1.163 20 R HN 0.119 nan 8.270 nan 0.000 0.494 21 L N 2.966 124.024 121.223 -0.274 0.000 2.408 21 L HA 0.279 4.619 4.340 -0.000 0.000 0.257 21 L C 0.035 176.727 176.870 -0.296 0.000 1.053 21 L CA -0.410 54.286 54.840 -0.240 0.000 0.922 21 L CB 0.648 42.596 42.059 -0.184 0.000 1.261 21 L HN 0.708 nan 8.230 nan 0.000 0.458 22 Y N 0.145 120.320 120.300 -0.208 0.000 2.193 22 Y HA -0.265 4.285 4.550 -0.000 0.000 0.285 22 Y C 2.461 177.959 175.900 -0.669 0.000 1.166 22 Y CA 1.269 59.063 58.100 -0.511 0.000 1.181 22 Y CB -0.034 38.106 38.460 -0.534 0.000 0.976 22 Y HN 0.565 nan 8.280 nan 0.000 0.520 23 Q N -0.451 119.245 119.800 -0.174 0.000 2.170 23 Q HA -0.121 4.219 4.340 -0.000 0.000 0.203 23 Q C 2.506 178.512 176.000 0.010 0.000 0.976 23 Q CA 1.204 56.975 55.803 -0.054 0.000 0.858 23 Q CB -0.596 28.158 28.738 0.026 0.000 0.907 23 Q HN 0.409 nan 8.270 nan 0.000 0.433 24 V N 0.951 120.868 119.914 0.005 0.000 2.453 24 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 24 V C 2.037 178.292 176.094 0.269 0.000 1.048 24 V CA 1.475 63.846 62.300 0.118 0.000 1.049 24 V CB -0.354 31.540 31.823 0.119 0.000 0.672 24 V HN 0.355 nan 8.190 nan 0.000 0.457 25 E N -0.533 119.740 120.200 0.121 0.000 2.047 25 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 25 E C 2.190 179.017 176.600 0.379 0.000 0.987 25 E CA 1.417 57.930 56.400 0.189 0.000 0.799 25 E CB -0.181 29.529 29.700 0.017 0.000 0.752 25 E HN 0.621 nan 8.360 nan 0.000 0.449 26 Y N 0.281 120.704 120.300 0.204 0.000 2.421 26 Y HA -0.014 4.536 4.550 -0.000 0.000 0.292 26 Y C 2.203 178.185 175.900 0.136 0.000 1.136 26 Y CA 0.426 58.621 58.100 0.158 0.000 1.255 26 Y CB -0.937 37.602 38.460 0.133 0.000 0.991 26 Y HN 0.042 nan 8.280 nan 0.000 0.552 27 A N -0.675 122.312 122.820 0.279 0.000 1.929 27 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 27 A C 1.999 179.649 177.584 0.111 0.000 1.176 27 A CA 0.813 52.932 52.037 0.137 0.000 0.628 27 A CB -1.159 17.872 19.000 0.051 0.000 0.816 27 A HN 0.312 nan 8.150 nan 0.000 0.444 28 F N 0.121 120.132 119.950 0.101 0.000 2.171 28 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 28 F C 2.279 178.126 175.800 0.079 0.000 1.090 28 F CA 1.834 59.883 58.000 0.081 0.000 1.293 28 F CB -0.013 39.030 39.000 0.072 0.000 1.013 28 F HN 0.051 nan 8.300 nan 0.000 0.486 29 K N 0.452 121.030 120.400 0.296 0.000 2.057 29 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 29 K C 2.132 178.802 176.600 0.117 0.000 1.049 29 K CA 1.229 57.627 56.287 0.186 0.000 0.931 29 K CB -0.807 31.792 32.500 0.165 0.000 0.714 29 K HN 0.160 nan 8.250 nan 0.000 0.440 30 A N 0.072 122.955 122.820 0.105 0.000 2.019 30 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 30 A C 2.077 179.687 177.584 0.042 0.000 1.164 30 A CA 2.213 54.286 52.037 0.060 0.000 0.644 30 A CB -1.221 17.809 19.000 0.050 0.000 0.805 30 A HN 0.556 nan 8.150 nan 0.000 0.449 31 T N -1.988 112.592 114.554 0.043 0.000 2.849 31 T HA -0.134 4.216 4.350 -0.000 0.000 0.270 31 T C 1.330 176.041 174.700 0.018 0.000 1.066 31 T CA 1.590 63.702 62.100 0.021 0.000 1.130 31 T CB -0.460 68.418 68.868 0.016 0.000 0.864 31 T HN 0.390 nan 8.240 nan 0.000 0.481 32 N N 0.976 119.696 118.700 0.033 0.000 2.336 32 N HA 0.060 4.800 4.740 -0.000 0.000 0.189 32 N C 1.218 176.728 175.510 -0.000 0.000 1.113 32 N CA 0.083 53.142 53.050 0.014 0.000 0.858 32 N CB -0.257 38.249 38.487 0.032 0.000 0.970 32 N HN 0.612 nan 8.380 nan 0.000 0.471 33 Q N 1.056 120.860 119.800 0.008 0.000 2.437 33 Q HA -0.057 4.283 4.340 -0.000 0.000 0.177 33 Q C -0.377 175.617 176.000 -0.010 0.000 0.839 33 Q CA 0.638 56.444 55.803 0.006 0.000 1.094 33 Q CB -0.835 27.913 28.738 0.018 0.000 1.116 33 Q HN 0.318 nan 8.270 nan 0.000 0.542 34 N N -0.451 118.212 118.700 -0.061 0.000 3.560 34 N HA 0.052 4.792 4.740 -0.000 0.000 0.139 34 N C -1.406 174.067 175.510 -0.062 0.000 0.998 34 N CA -0.221 52.804 53.050 -0.043 0.000 2.848 34 N CB 0.322 38.796 38.487 -0.022 0.000 1.325 34 N HN 0.048 nan 8.380 nan 0.000 0.781 35 I N 0.812 121.318 120.570 -0.105 0.000 2.569 35 I HA 0.440 4.610 4.170 -0.000 0.000 0.296 35 I C -0.558 175.506 176.117 -0.088 0.000 1.028 35 I CA -0.672 60.555 61.300 -0.122 0.000 1.082 35 I CB 1.878 39.727 38.000 -0.251 0.000 1.264 35 I HN 0.118 nan 8.210 nan 0.000 0.429 36 N N 3.263 121.930 118.700 -0.055 0.000 2.319 36 N HA 0.558 5.298 4.740 -0.000 0.000 0.305 36 N C -0.889 174.591 175.510 -0.049 0.000 1.103 36 N CA -0.320 52.709 53.050 -0.034 0.000 0.815 36 N CB 2.552 41.043 38.487 0.007 0.000 1.288 36 N HN 0.702 nan 8.380 nan 0.000 0.493 37 S N 0.117 115.790 115.700 -0.044 0.000 2.588 37 S HA 0.807 5.277 4.470 -0.000 0.000 0.275 37 S C -1.063 173.515 174.600 -0.038 0.000 1.130 37 S CA -0.817 57.354 58.200 -0.048 0.000 0.855 37 S CB 1.720 64.890 63.200 -0.051 0.000 1.116 37 S HN 0.475 nan 8.310 nan 0.000 0.472 38 L N -1.119 120.084 121.223 -0.032 0.000 2.469 38 L HA 1.085 5.425 4.340 -0.000 0.000 0.256 38 L C -0.903 175.953 176.870 -0.022 0.000 1.006 38 L CA -0.917 53.907 54.840 -0.027 0.000 0.832 38 L CB 1.359 43.420 42.059 0.004 0.000 1.421 38 L HN 1.215 nan 8.230 nan 0.000 0.410 39 A N 1.502 124.303 122.820 -0.033 0.000 2.449 39 A HA 0.958 5.278 4.320 -0.000 0.000 0.302 39 A C -0.878 176.692 177.584 -0.023 0.000 1.048 39 A CA -0.105 51.920 52.037 -0.020 0.000 0.708 39 A CB 1.889 20.874 19.000 -0.024 0.000 1.274 39 A HN 1.939 nan 8.150 nan 0.000 0.410 40 V N -0.856 119.045 119.914 -0.023 0.000 3.078 40 V HA 0.768 4.888 4.120 -0.000 0.000 0.311 40 V C -0.663 175.395 176.094 -0.060 0.000 1.138 40 V CA -1.209 61.051 62.300 -0.066 0.000 1.007 40 V CB 1.848 33.590 31.823 -0.134 0.000 1.045 40 V HN 0.910 nan 8.190 nan 0.000 0.432 41 R N 1.390 121.841 120.500 -0.081 0.000 2.393 41 R HA 0.712 5.052 4.340 -0.000 0.000 0.310 41 R C 0.418 176.671 176.300 -0.078 0.000 0.968 41 R CA -0.052 56.019 56.100 -0.049 0.000 0.867 41 R CB 2.002 32.286 30.300 -0.025 0.000 1.124 41 R HN 1.117 nan 8.270 nan 0.000 0.450 42 G N 0.849 109.629 108.800 -0.033 0.000 2.531 42 G HA2 0.065 4.025 3.960 -0.000 0.000 0.281 42 G HA3 0.065 4.025 3.960 -0.000 0.000 0.281 42 G C 0.322 175.220 174.900 -0.003 0.000 1.382 42 G CA -0.430 44.655 45.100 -0.025 0.000 1.045 42 G HN 0.527 nan 8.290 nan 0.000 0.533 43 K N -0.862 119.547 120.400 0.015 0.000 2.103 43 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 43 K C 0.363 176.987 176.600 0.039 0.000 1.052 43 K CA 1.708 58.008 56.287 0.023 0.000 0.945 43 K CB 0.173 32.690 32.500 0.028 0.000 0.722 43 K HN 0.563 nan 8.250 nan 0.000 0.443 44 D N -1.005 119.430 120.400 0.059 0.000 2.996 44 D HA 0.082 4.722 4.640 -0.000 0.000 0.343 44 D C -0.498 175.854 176.300 0.086 0.000 1.574 44 D CA -0.650 53.392 54.000 0.070 0.000 0.773 44 D CB -0.847 39.998 40.800 0.075 0.000 1.241 44 D HN 0.203 nan 8.370 nan 0.000 0.469 45 C N -1.784 117.563 119.300 0.078 0.000 3.332 45 C HA 0.952 5.412 4.460 -0.000 0.000 0.329 45 C C -0.934 174.084 174.990 0.047 0.000 1.434 45 C CA -0.496 58.566 59.018 0.073 0.000 1.314 45 C CB 1.589 29.407 27.740 0.130 0.000 1.664 45 C HN 0.154 nan 8.230 nan 0.000 0.457 46 T N 1.272 115.842 114.554 0.026 0.000 2.991 46 T HA 0.640 4.990 4.350 -0.000 0.000 0.303 46 T C -0.858 173.845 174.700 0.005 0.000 1.015 46 T CA -0.318 61.799 62.100 0.028 0.000 1.007 46 T CB 1.542 70.446 68.868 0.060 0.000 1.034 46 T HN 0.838 nan 8.240 nan 0.000 0.446 47 V N 3.480 123.399 119.914 0.008 0.000 2.628 47 V HA 0.811 4.931 4.120 -0.000 0.000 0.306 47 V C -0.300 175.802 176.094 0.014 0.000 1.045 47 V CA -0.827 61.472 62.300 -0.002 0.000 0.905 47 V CB 1.931 33.775 31.823 0.035 0.000 0.997 47 V HN 0.817 nan 8.190 nan 0.000 0.436 48 V N 2.945 122.866 119.914 0.011 0.000 2.577 48 V HA 0.680 4.800 4.120 -0.000 0.000 0.303 48 V C -0.960 175.132 176.094 -0.005 0.000 1.042 48 V CA -0.615 61.695 62.300 0.016 0.000 0.872 48 V CB 1.800 33.651 31.823 0.047 0.000 0.998 48 V HN 0.565 nan 8.190 nan 0.000 0.423 49 I N 3.556 124.116 120.570 -0.017 0.000 2.441 49 I HA 0.789 4.959 4.170 -0.000 0.000 0.295 49 I C 0.165 176.242 176.117 -0.067 0.000 0.994 49 I CA -0.113 61.158 61.300 -0.049 0.000 1.144 49 I CB 1.692 39.662 38.000 -0.049 0.000 1.314 49 I HN 0.956 nan 8.210 nan 0.000 0.445 50 S N 5.132 120.774 115.700 -0.096 0.000 2.566 50 S HA 0.398 4.868 4.470 -0.000 0.000 0.273 50 S C -0.861 173.656 174.600 -0.138 0.000 1.157 50 S CA -0.631 57.512 58.200 -0.095 0.000 0.938 50 S CB 1.360 64.530 63.200 -0.050 0.000 1.087 50 S HN 0.581 nan 8.310 nan 0.000 0.474 51 Q N 2.331 122.046 119.800 -0.142 0.000 2.395 51 Q HA 0.226 4.566 4.340 -0.000 0.000 0.271 51 Q C -0.459 175.492 176.000 -0.082 0.000 1.026 51 Q CA 0.362 56.082 55.803 -0.138 0.000 0.900 51 Q CB 0.628 29.334 28.738 -0.052 0.000 1.266 51 Q HN 0.488 nan 8.270 nan 0.000 0.430 52 K N 2.200 122.569 120.400 -0.052 0.000 2.376 52 K HA 0.334 4.654 4.320 -0.000 0.000 0.257 52 K C -1.386 175.227 176.600 0.021 0.000 0.939 52 K CA -0.533 55.752 56.287 -0.003 0.000 0.809 52 K CB 0.887 33.386 32.500 -0.003 0.000 1.121 52 K HN 0.341 nan 8.250 nan 0.000 0.425 53 K N 3.459 123.878 120.400 0.032 0.000 2.579 53 K HA 0.295 4.615 4.320 -0.000 0.000 0.250 53 K C -1.300 175.328 176.600 0.046 0.000 0.952 53 K CA -0.846 55.463 56.287 0.037 0.000 0.857 53 K CB 2.192 34.707 32.500 0.025 0.000 1.123 53 K HN 0.234 nan 8.250 nan 0.000 0.433 54 V N 4.767 124.706 119.914 0.041 0.000 2.257 54 V HA 0.138 4.258 4.120 -0.000 0.000 0.269 54 V C -0.945 175.167 176.094 0.030 0.000 1.040 54 V CA -1.094 61.228 62.300 0.038 0.000 0.813 54 V CB 0.562 32.403 31.823 0.031 0.000 1.065 54 V HN 0.761 nan 8.190 nan 0.000 0.457 55 P HA -0.044 nan 4.420 nan 0.000 0.214 55 P C 0.354 177.666 177.300 0.019 0.000 1.162 55 P CA 0.650 63.764 63.100 0.023 0.000 0.874 55 P CB 0.426 32.139 31.700 0.023 0.000 0.784 56 D N 0.521 120.932 120.400 0.020 0.000 2.383 56 D HA 0.022 4.662 4.640 -0.000 0.000 0.252 56 D C 0.992 177.301 176.300 0.014 0.000 1.166 56 D CA 0.053 54.062 54.000 0.016 0.000 0.879 56 D CB 1.053 41.862 40.800 0.015 0.000 1.164 56 D HN 0.005 nan 8.370 nan 0.000 0.462 57 K N 2.921 123.328 120.400 0.011 0.000 2.365 57 K HA 0.022 4.342 4.320 -0.000 0.000 0.199 57 K C 1.549 178.155 176.600 0.009 0.000 1.045 57 K CA 0.418 56.712 56.287 0.010 0.000 0.962 57 K CB 0.316 32.821 32.500 0.009 0.000 0.759 57 K HN 0.468 nan 8.250 nan 0.000 0.469 58 L N 1.194 122.421 121.223 0.008 0.000 2.599 58 L HA 0.067 4.407 4.340 -0.000 0.000 0.230 58 L C 0.671 177.545 176.870 0.006 0.000 1.141 58 L CA 0.040 54.884 54.840 0.007 0.000 0.877 58 L CB -0.147 41.915 42.059 0.006 0.000 1.009 58 L HN 0.085 nan 8.230 nan 0.000 0.447 59 L N -0.054 121.174 121.223 0.008 0.000 2.399 59 L HA 0.162 4.502 4.340 -0.000 0.000 0.266 59 L C 0.185 177.058 176.870 0.005 0.000 1.114 59 L CA -0.370 54.475 54.840 0.007 0.000 0.804 59 L CB 0.726 42.791 42.059 0.011 0.000 1.146 59 L HN -0.098 nan 8.230 nan 0.000 0.451 60 D N 3.083 123.484 120.400 0.001 0.000 2.441 60 D HA 0.188 4.828 4.640 -0.000 0.000 0.221 60 D C -1.730 174.568 176.300 -0.003 0.000 1.156 60 D CA -2.139 51.861 54.000 -0.001 0.000 0.896 60 D CB 1.420 42.217 40.800 -0.004 0.000 1.028 60 D HN 0.139 nan 8.370 nan 0.000 0.509 61 P HA -0.205 nan 4.420 nan 0.000 0.218 61 P C 1.279 178.574 177.300 -0.007 0.000 1.150 61 P CA 1.728 64.829 63.100 0.002 0.000 0.841 61 P CB 0.041 31.745 31.700 0.006 0.000 0.784 62 T N -4.692 109.856 114.554 -0.010 0.000 2.962 62 T HA -0.116 4.234 4.350 -0.000 0.000 0.270 62 T C 1.534 176.214 174.700 -0.032 0.000 1.088 62 T CA 1.703 63.792 62.100 -0.018 0.000 1.127 62 T CB -1.474 67.386 68.868 -0.013 0.000 0.883 62 T HN 0.237 nan 8.240 nan 0.000 0.493 63 T N -0.656 113.879 114.554 -0.032 0.000 3.122 63 T HA 0.363 4.713 4.350 -0.000 0.000 0.250 63 T C 0.318 174.975 174.700 -0.072 0.000 1.067 63 T CA -0.484 61.587 62.100 -0.048 0.000 0.966 63 T CB -0.273 68.575 68.868 -0.034 0.000 1.002 63 T HN 0.206 nan 8.240 nan 0.000 0.542 64 V N 2.149 122.027 119.914 -0.059 0.000 2.304 64 V HA 0.679 4.799 4.120 -0.000 0.000 0.269 64 V C -0.077 175.968 176.094 -0.082 0.000 1.036 64 V CA -0.433 61.830 62.300 -0.062 0.000 0.840 64 V CB 0.522 32.349 31.823 0.007 0.000 1.036 64 V HN 0.505 nan 8.190 nan 0.000 0.466 65 S N 3.546 119.118 115.700 -0.215 0.000 2.556 65 S HA 0.673 5.143 4.470 -0.000 0.000 0.271 65 S C -0.908 173.393 174.600 -0.497 0.000 1.135 65 S CA -0.343 57.715 58.200 -0.237 0.000 0.858 65 S CB 1.566 64.597 63.200 -0.281 0.000 1.114 65 S HN 0.506 nan 8.310 nan 0.000 0.468 66 Y N 1.612 121.750 120.300 -0.270 0.000 2.675 66 Y HA 0.531 5.081 4.550 -0.000 0.000 0.248 66 Y C -0.117 175.633 175.900 -0.250 0.000 1.161 66 Y CA -0.185 57.789 58.100 -0.209 0.000 1.203 66 Y CB 0.585 39.019 38.460 -0.044 0.000 1.262 66 Y HN 0.434 nan 8.280 nan 0.000 0.544 67 I N 0.172 120.544 120.570 -0.329 0.000 2.460 67 I HA 0.381 4.551 4.170 -0.000 0.000 0.298 67 I C -0.990 174.866 176.117 -0.436 0.000 0.989 67 I CA -0.471 60.730 61.300 -0.165 0.000 1.173 67 I CB 1.305 39.303 38.000 -0.004 0.000 1.338 67 I HN -0.164 nan 8.210 nan 0.000 0.456 68 F N 3.454 123.401 119.950 -0.004 0.000 2.588 68 F HA 0.393 4.920 4.527 -0.000 0.000 0.310 68 F C -0.491 175.289 175.800 -0.034 0.000 1.082 68 F CA -0.729 57.265 58.000 -0.010 0.000 0.929 68 F CB 1.531 40.501 39.000 -0.052 0.000 1.254 68 F HN 0.211 nan 8.300 nan 0.000 0.455 69 C N 4.614 124.058 119.300 0.240 0.000 2.192 69 C HA 0.296 4.756 4.460 -0.000 0.000 0.337 69 C C 1.927 176.977 174.990 0.100 0.000 1.103 69 C CA -0.580 58.545 59.018 0.178 0.000 1.581 69 C CB -1.300 26.605 27.740 0.276 0.000 2.070 69 C HN 0.657 nan 8.230 nan 0.000 0.485 70 I N 2.340 122.913 120.570 0.006 0.000 2.202 70 I HA -0.040 4.130 4.170 -0.000 0.000 0.242 70 I C 1.539 177.669 176.117 0.021 0.000 1.091 70 I CA 1.526 62.837 61.300 0.019 0.000 1.368 70 I CB -0.810 37.205 38.000 0.024 0.000 1.058 70 I HN 0.731 nan 8.210 nan 0.000 0.410 71 S N -0.842 114.869 115.700 0.017 0.000 2.705 71 S HA 0.422 4.892 4.470 -0.000 0.000 0.280 71 S C 0.607 175.252 174.600 0.075 0.000 1.174 71 S CA -0.731 57.489 58.200 0.035 0.000 0.823 71 S CB 2.324 65.526 63.200 0.004 0.000 1.162 71 S HN 0.037 nan 8.310 nan 0.000 0.487 72 R N 0.713 121.261 120.500 0.080 0.000 2.139 72 R HA -0.073 4.267 4.340 -0.000 0.000 0.243 72 R C 1.891 178.273 176.300 0.137 0.000 1.145 72 R CA 2.906 59.070 56.100 0.107 0.000 0.976 72 R CB -1.184 29.166 30.300 0.084 0.000 0.866 72 R HN 0.902 nan 8.270 nan 0.000 0.449 73 T N -3.502 111.113 114.554 0.101 0.000 3.001 73 T HA 0.357 4.707 4.350 -0.000 0.000 0.251 73 T C 0.728 175.477 174.700 0.081 0.000 1.040 73 T CA -0.283 61.884 62.100 0.110 0.000 0.985 73 T CB 0.159 69.071 68.868 0.074 0.000 1.011 73 T HN 0.053 nan 8.240 nan 0.000 0.509 74 I N 1.818 122.388 120.570 0.000 0.000 2.404 74 I HA 0.646 4.816 4.170 -0.000 0.000 0.293 74 I C 0.401 176.272 176.117 -0.410 0.000 0.992 74 I CA -1.209 60.023 61.300 -0.114 0.000 1.149 74 I CB 1.887 39.849 38.000 -0.063 0.000 1.315 74 I HN 0.237 nan 8.210 nan 0.000 0.446 75 G N 6.089 114.387 108.800 -0.836 0.000 2.453 75 G HA2 0.735 4.695 3.960 -0.000 0.000 0.323 75 G HA3 0.735 4.695 3.960 -0.000 0.000 0.323 75 G C -1.146 173.398 174.900 -0.594 0.000 1.198 75 G CA -0.614 43.534 45.100 -1.587 0.000 0.959 75 G HN 0.559 nan 8.290 nan 0.000 0.482 76 M N 2.649 122.019 119.600 -0.384 0.000 2.267 76 M HA 0.595 5.075 4.480 -0.000 0.000 0.289 76 M C -1.786 174.460 176.300 -0.089 0.000 1.043 76 M CA -0.866 54.251 55.300 -0.306 0.000 0.928 76 M CB 2.226 34.599 32.600 -0.379 0.000 1.613 76 M HN 0.470 nan 8.290 nan 0.000 0.450 77 V N 5.956 125.797 119.914 -0.121 0.000 2.513 77 V HA 0.730 4.850 4.120 -0.000 0.000 0.299 77 V C -1.269 174.825 176.094 0.001 0.000 1.035 77 V CA -0.364 61.945 62.300 0.016 0.000 0.889 77 V CB 2.073 33.897 31.823 0.001 0.000 0.988 77 V HN 0.748 nan 8.190 nan 0.000 0.440 78 V N 5.794 125.798 119.914 0.151 0.000 2.513 78 V HA 0.505 4.625 4.120 -0.000 0.000 0.299 78 V C -0.295 175.873 176.094 0.123 0.000 1.035 78 V CA -0.725 61.653 62.300 0.130 0.000 0.889 78 V CB 1.958 33.924 31.823 0.238 0.000 0.988 78 V HN 0.963 nan 8.190 nan 0.000 0.440 79 N N 2.927 121.646 118.700 0.032 0.000 2.511 79 N HA 0.739 5.479 4.740 -0.000 0.000 0.249 79 N C 0.014 175.526 175.510 0.005 0.000 0.971 79 N CA 0.273 53.312 53.050 -0.019 0.000 0.938 79 N CB 1.592 40.060 38.487 -0.031 0.000 1.131 79 N HN 1.131 nan 8.380 nan 0.000 0.505 80 G N 1.923 110.734 108.800 0.018 0.000 2.352 80 G HA2 0.069 4.029 3.960 -0.000 0.000 0.302 80 G HA3 0.069 4.029 3.960 -0.000 0.000 0.302 80 G C -3.193 171.792 174.900 0.143 0.000 1.370 80 G CA -1.028 44.102 45.100 0.050 0.000 0.918 80 G HN 0.176 nan 8.290 nan 0.000 0.610 81 P HA 0.139 nan 4.420 nan 0.000 0.266 81 P C 1.039 178.459 177.300 0.200 0.000 1.186 81 P CA -0.284 62.906 63.100 0.149 0.000 0.767 81 P CB 0.658 32.403 31.700 0.074 0.000 0.820 82 I N 6.220 126.913 120.570 0.204 0.000 2.315 82 I HA -0.093 4.077 4.170 -0.000 0.000 0.248 82 I C -0.901 175.239 176.117 0.037 0.000 1.117 82 I CA 1.333 62.681 61.300 0.080 0.000 1.404 82 I CB -1.314 36.655 38.000 -0.052 0.000 1.071 82 I HN 0.425 nan 8.210 nan 0.000 0.419 83 P HA -0.131 nan 4.420 nan 0.000 0.216 83 P C 1.023 178.312 177.300 -0.017 0.000 1.153 83 P CA 1.559 64.659 63.100 -0.000 0.000 0.848 83 P CB -0.095 31.604 31.700 -0.003 0.000 0.787 84 D N -0.112 120.283 120.400 -0.009 0.000 2.178 84 D HA -0.050 4.590 4.640 -0.000 0.000 0.202 84 D C 2.138 178.412 176.300 -0.043 0.000 0.974 84 D CA 1.313 55.294 54.000 -0.032 0.000 0.841 84 D CB -0.693 40.093 40.800 -0.023 0.000 0.953 84 D HN 0.099 nan 8.370 nan 0.000 0.478 85 A N 0.569 123.384 122.820 -0.008 0.000 1.898 85 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 85 A C 2.140 179.589 177.584 -0.224 0.000 1.181 85 A CA 1.065 53.079 52.037 -0.039 0.000 0.620 85 A CB -0.302 18.783 19.000 0.142 0.000 0.819 85 A HN 0.103 nan 8.150 nan 0.000 0.442 86 R N -0.738 119.682 120.500 -0.134 0.000 2.148 86 R HA -0.086 4.254 4.340 -0.000 0.000 0.223 86 R C 2.103 178.289 176.300 -0.189 0.000 1.088 86 R CA 1.275 57.259 56.100 -0.192 0.000 0.985 86 R CB -0.374 29.909 30.300 -0.029 0.000 0.880 86 R HN 0.786 nan 8.270 nan 0.000 0.451 87 N N 0.718 119.340 118.700 -0.130 0.000 2.142 87 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 87 N C 1.745 177.184 175.510 -0.119 0.000 1.023 87 N CA 1.301 54.288 53.050 -0.105 0.000 0.852 87 N CB -0.012 38.422 38.487 -0.088 0.000 0.998 87 N HN 0.178 nan 8.380 nan 0.000 0.424 88 A N 0.341 123.076 122.820 -0.141 0.000 1.930 88 A HA 0.075 4.394 4.320 -0.000 0.000 0.217 88 A C 2.325 179.799 177.584 -0.183 0.000 1.175 88 A CA 1.592 53.557 52.037 -0.120 0.000 0.627 88 A CB -1.089 17.847 19.000 -0.106 0.000 0.815 88 A HN 0.499 nan 8.150 nan 0.000 0.443 89 A N -0.468 122.123 122.820 -0.381 0.000 1.898 89 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 89 A C 2.116 179.564 177.584 -0.228 0.000 1.181 89 A CA 1.657 53.408 52.037 -0.476 0.000 0.620 89 A CB -0.627 17.709 19.000 -1.107 0.000 0.819 89 A HN 0.637 nan 8.150 nan 0.000 0.442 90 L N -0.322 120.793 121.223 -0.179 0.000 2.017 90 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 90 L C 2.400 179.233 176.870 -0.062 0.000 1.073 90 L CA 2.465 57.250 54.840 -0.092 0.000 0.745 90 L CB -0.636 41.380 42.059 -0.071 0.000 0.894 90 L HN 0.375 nan 8.230 nan 0.000 0.432 91 R N 0.159 120.624 120.500 -0.058 0.000 2.073 91 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 91 R C 2.159 178.443 176.300 -0.028 0.000 1.134 91 R CA 1.794 57.876 56.100 -0.030 0.000 0.952 91 R CB -1.065 29.229 30.300 -0.010 0.000 0.850 91 R HN 0.491 nan 8.270 nan 0.000 0.433 92 A N 0.542 123.345 122.820 -0.028 0.000 1.933 92 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 92 A C 2.007 179.573 177.584 -0.030 0.000 1.175 92 A CA 1.768 53.794 52.037 -0.018 0.000 0.628 92 A CB -0.398 18.645 19.000 0.072 0.000 0.814 92 A HN 0.399 nan 8.150 nan 0.000 0.444 93 K N -0.383 120.001 120.400 -0.027 0.000 2.057 93 K HA -0.002 4.318 4.320 -0.000 0.000 0.206 93 K C 2.339 178.931 176.600 -0.013 0.000 1.050 93 K CA 1.052 57.329 56.287 -0.016 0.000 0.935 93 K CB -0.303 32.191 32.500 -0.010 0.000 0.715 93 K HN 0.428 nan 8.250 nan 0.000 0.439 94 A N 1.744 124.554 122.820 -0.017 0.000 1.902 94 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 94 A C 1.960 179.543 177.584 -0.001 0.000 1.181 94 A CA 1.395 53.425 52.037 -0.012 0.000 0.623 94 A CB -0.278 18.713 19.000 -0.016 0.000 0.818 94 A HN 0.163 nan 8.150 nan 0.000 0.443 95 E N 0.031 120.227 120.200 -0.007 0.000 2.051 95 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 95 E C 2.362 178.977 176.600 0.025 0.000 0.991 95 E CA 1.301 57.704 56.400 0.005 0.000 0.799 95 E CB -0.621 29.058 29.700 -0.035 0.000 0.748 95 E HN 0.575 nan 8.360 nan 0.000 0.449 96 A N 1.446 124.254 122.820 -0.021 0.000 1.933 96 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 96 A C 2.408 180.019 177.584 0.046 0.000 1.175 96 A CA 2.046 54.065 52.037 -0.030 0.000 0.628 96 A CB -0.497 18.465 19.000 -0.063 0.000 0.814 96 A HN 0.270 nan 8.150 nan 0.000 0.444 97 A N -0.500 122.343 122.820 0.039 0.000 1.898 97 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 97 A C 2.041 179.673 177.584 0.080 0.000 1.181 97 A CA 1.663 53.729 52.037 0.049 0.000 0.620 97 A CB -0.478 18.530 19.000 0.014 0.000 0.819 97 A HN 0.662 nan 8.150 nan 0.000 0.442 98 E N -1.225 119.021 120.200 0.075 0.000 2.072 98 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 98 E C 1.777 178.447 176.600 0.116 0.000 0.985 98 E CA 1.242 57.694 56.400 0.087 0.000 0.801 98 E CB -0.276 29.458 29.700 0.057 0.000 0.750 98 E HN 0.548 nan 8.360 nan 0.000 0.452 99 F N 1.787 121.736 119.950 -0.001 0.000 2.120 99 F HA -0.225 4.302 4.527 -0.000 0.000 0.300 99 F C 2.463 178.238 175.800 -0.041 0.000 1.095 99 F CA 1.992 60.010 58.000 0.030 0.000 1.249 99 F CB -0.217 38.779 39.000 -0.007 0.000 0.995 99 F HN -0.034 nan 8.300 nan 0.000 0.480 100 R N -0.367 120.286 120.500 0.255 0.000 2.081 100 R HA -0.245 4.095 4.340 -0.000 0.000 0.235 100 R C 2.173 178.490 176.300 0.029 0.000 1.131 100 R CA 2.143 58.326 56.100 0.138 0.000 0.960 100 R CB -1.683 28.697 30.300 0.132 0.000 0.856 100 R HN 0.486 nan 8.270 nan 0.000 0.436 101 Y N 0.982 121.229 120.300 -0.087 0.000 2.145 101 Y HA -0.146 4.404 4.550 -0.000 0.000 0.286 101 Y C 1.548 177.305 175.900 -0.237 0.000 1.145 101 Y CA 2.146 60.170 58.100 -0.127 0.000 1.148 101 Y CB -0.038 38.357 38.460 -0.107 0.000 0.981 101 Y HN 0.069 nan 8.280 nan 0.000 0.507 102 K N -1.506 118.596 120.400 -0.496 0.000 2.116 102 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 102 K C 1.183 177.185 176.600 -0.997 0.000 1.052 102 K CA 1.526 57.287 56.287 -0.877 0.000 0.952 102 K CB -0.188 31.664 32.500 -1.079 0.000 0.729 102 K HN 0.333 nan 8.250 nan 0.000 0.446 103 Y N -0.748 119.294 120.300 -0.430 0.000 2.444 103 Y HA 0.265 4.815 4.550 -0.000 0.000 0.249 103 Y C 1.333 177.158 175.900 -0.125 0.000 1.134 103 Y CA -0.060 57.811 58.100 -0.381 0.000 1.261 103 Y CB 0.728 38.712 38.460 -0.793 0.000 1.143 103 Y HN 0.191 nan 8.280 nan 0.000 0.523 104 G N 0.231 109.004 108.800 -0.044 0.000 2.148 104 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 104 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 104 G C -0.210 174.836 174.900 0.243 0.000 0.981 104 G CA 0.598 45.745 45.100 0.079 0.000 0.670 104 G HN 0.568 nan 8.290 nan 0.000 0.528 105 Y N -1.720 118.669 120.300 0.147 0.000 2.609 105 Y HA 0.651 5.201 4.550 -0.000 0.000 0.336 105 Y C -0.609 175.465 175.900 0.290 0.000 1.129 105 Y CA -1.792 56.416 58.100 0.181 0.000 1.040 105 Y CB 0.616 39.171 38.460 0.158 0.000 1.310 105 Y HN -0.010 nan 8.280 nan 0.000 0.460 106 D N 3.339 123.883 120.400 0.239 0.000 2.458 106 D HA 0.038 4.678 4.640 -0.000 0.000 0.243 106 D C -0.124 176.117 176.300 -0.099 0.000 1.146 106 D CA 0.462 54.516 54.000 0.089 0.000 0.877 106 D CB 0.981 41.836 40.800 0.093 0.000 1.176 106 D HN 0.826 nan 8.370 nan 0.000 0.461 107 M N 3.512 122.891 119.600 -0.369 0.000 2.269 107 M HA 0.130 4.610 4.480 -0.000 0.000 0.350 107 M C -2.366 173.620 176.300 -0.523 0.000 1.429 107 M CA -0.760 53.932 55.300 -1.013 0.000 1.063 107 M CB 0.646 32.616 32.600 -1.049 0.000 1.841 107 M HN 0.001 nan 8.290 nan 0.000 0.455 108 P HA 0.066 nan 4.420 nan 0.000 0.275 108 P C 0.163 177.269 177.300 -0.323 0.000 1.228 108 P CA -0.499 62.452 63.100 -0.249 0.000 0.786 108 P CB 0.775 32.378 31.700 -0.162 0.000 0.927 109 C N 2.596 121.763 119.300 -0.222 0.000 2.398 109 C HA -0.190 4.270 4.460 -0.000 0.000 0.276 109 C C 2.266 177.005 174.990 -0.417 0.000 1.222 109 C CA 2.050 60.935 59.018 -0.222 0.000 1.746 109 C CB -1.589 26.148 27.740 -0.005 0.000 2.039 109 C HN 0.716 nan 8.230 nan 0.000 0.470 110 D N 0.355 120.384 120.400 -0.618 0.000 2.144 110 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 110 D C 2.096 178.056 176.300 -0.566 0.000 0.984 110 D CA 1.677 55.105 54.000 -0.954 0.000 0.834 110 D CB -0.795 39.287 40.800 -1.197 0.000 0.955 110 D HN 0.456 nan 8.370 nan 0.000 0.465 111 V N 0.988 120.623 119.914 -0.465 0.000 2.358 111 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 111 V C 2.615 178.417 176.094 -0.487 0.000 1.047 111 V CA 1.167 63.219 62.300 -0.413 0.000 1.035 111 V CB -0.637 30.953 31.823 -0.389 0.000 0.658 111 V HN 0.144 nan 8.190 nan 0.000 0.452 112 L N 1.115 121.999 121.223 -0.565 0.000 2.083 112 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 112 L C 2.394 178.809 176.870 -0.759 0.000 1.083 112 L CA 2.302 56.772 54.840 -0.617 0.000 0.752 112 L CB -0.972 40.687 42.059 -0.668 0.000 0.899 112 L HN 0.208 nan 8.230 nan 0.000 0.433 113 A N -0.376 121.956 122.820 -0.815 0.000 1.877 113 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 113 A C 2.466 179.592 177.584 -0.764 0.000 1.186 113 A CA 1.920 53.539 52.037 -0.697 0.000 0.620 113 A CB -0.647 18.188 19.000 -0.276 0.000 0.822 113 A HN 0.521 nan 8.150 nan 0.000 0.443 114 K N -0.638 119.172 120.400 -0.983 0.000 2.026 114 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 114 K C 2.297 178.569 176.600 -0.546 0.000 1.048 114 K CA 1.754 57.394 56.287 -1.077 0.000 0.929 114 K CB -0.168 31.916 32.500 -0.694 0.000 0.713 114 K HN 0.271 nan 8.250 nan 0.000 0.439 115 R N 0.624 120.876 120.500 -0.414 0.000 2.083 115 R HA -0.071 4.269 4.340 -0.000 0.000 0.237 115 R C 2.129 178.289 176.300 -0.233 0.000 1.137 115 R CA 1.919 57.860 56.100 -0.266 0.000 0.951 115 R CB -0.388 29.779 30.300 -0.222 0.000 0.851 115 R HN 0.250 nan 8.270 nan 0.000 0.434 116 M N -0.125 119.320 119.600 -0.258 0.000 2.229 116 M HA 0.065 4.545 4.480 -0.000 0.000 0.264 116 M C 2.213 178.440 176.300 -0.121 0.000 1.063 116 M CA 1.638 56.855 55.300 -0.138 0.000 1.114 116 M CB -1.168 31.404 32.600 -0.046 0.000 1.387 116 M HN 0.330 nan 8.290 nan 0.000 0.420 117 A N 0.810 123.521 122.820 -0.182 0.000 1.898 117 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 117 A C 2.031 179.538 177.584 -0.129 0.000 1.181 117 A CA 1.892 53.861 52.037 -0.115 0.000 0.620 117 A CB -1.070 17.839 19.000 -0.151 0.000 0.819 117 A HN 0.618 nan 8.150 nan 0.000 0.442 118 N N -0.433 118.163 118.700 -0.173 0.000 2.120 118 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 118 N C 1.471 176.851 175.510 -0.217 0.000 1.024 118 N CA 1.018 53.976 53.050 -0.152 0.000 0.852 118 N CB -0.172 38.233 38.487 -0.136 0.000 1.003 118 N HN 0.236 nan 8.380 nan 0.000 0.424 119 L N 1.094 122.168 121.223 -0.249 0.000 2.042 119 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 119 L C 2.328 178.693 176.870 -0.842 0.000 1.076 119 L CA 1.498 56.094 54.840 -0.407 0.000 0.749 119 L CB -1.126 40.801 42.059 -0.221 0.000 0.893 119 L HN 0.061 nan 8.230 nan 0.000 0.432 120 S N -1.133 114.268 115.700 -0.497 0.000 2.356 120 S HA -0.225 4.245 4.470 -0.000 0.000 0.223 120 S C 1.863 176.261 174.600 -0.336 0.000 1.032 120 S CA 0.978 58.941 58.200 -0.396 0.000 1.005 120 S CB -0.221 62.933 63.200 -0.076 0.000 0.867 120 S HN 0.472 nan 8.310 nan 0.000 0.449 121 Q N 0.993 120.663 119.800 -0.216 0.000 2.112 121 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 121 Q C 2.005 177.904 176.000 -0.170 0.000 0.987 121 Q CA 1.344 57.074 55.803 -0.122 0.000 0.858 121 Q CB -0.398 28.299 28.738 -0.069 0.000 0.905 121 Q HN 0.421 nan 8.270 nan 0.000 0.420 122 I N 0.552 120.943 120.570 -0.299 0.000 2.208 122 I HA -0.278 3.891 4.170 -0.000 0.000 0.245 122 I C 2.144 178.181 176.117 -0.132 0.000 1.097 122 I CA 1.278 62.440 61.300 -0.230 0.000 1.363 122 I CB -1.838 36.002 38.000 -0.266 0.000 1.051 122 I HN 0.199 nan 8.210 nan 0.000 0.413 123 Y N 0.975 121.237 120.300 -0.062 0.000 2.421 123 Y HA -0.093 4.457 4.550 -0.000 0.000 0.292 123 Y C 2.781 178.637 175.900 -0.074 0.000 1.136 123 Y CA 0.683 58.726 58.100 -0.096 0.000 1.255 123 Y CB -1.909 36.491 38.460 -0.101 0.000 0.991 123 Y HN 0.124 nan 8.280 nan 0.000 0.552 124 T N -0.721 113.854 114.554 0.034 0.000 2.985 124 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 124 T C 1.850 176.520 174.700 -0.050 0.000 1.076 124 T CA 1.368 63.463 62.100 -0.008 0.000 1.135 124 T CB 0.036 68.895 68.868 -0.016 0.000 0.890 124 T HN 0.415 nan 8.240 nan 0.000 0.480 125 Q N -0.293 119.487 119.800 -0.032 0.000 2.402 125 Q HA 0.177 4.517 4.340 -0.000 0.000 0.231 125 Q C 0.313 176.319 176.000 0.011 0.000 0.888 125 Q CA 0.035 55.819 55.803 -0.031 0.000 0.938 125 Q CB 0.586 29.316 28.738 -0.013 0.000 1.086 125 Q HN 0.243 nan 8.270 nan 0.000 0.543 126 R N -0.127 120.402 120.500 0.048 0.000 2.265 126 R HA 0.394 4.734 4.340 -0.000 0.000 0.319 126 R C 0.402 176.759 176.300 0.095 0.000 1.006 126 R CA 0.276 56.444 56.100 0.114 0.000 0.880 126 R CB 1.397 31.819 30.300 0.203 0.000 1.077 126 R HN 0.147 nan 8.270 nan 0.000 0.454 127 A N 3.373 126.267 122.820 0.123 0.000 1.933 127 A HA -0.218 4.101 4.320 -0.000 0.000 0.218 127 A C 1.795 179.447 177.584 0.114 0.000 1.175 127 A CA 1.223 53.318 52.037 0.097 0.000 0.628 127 A CB -0.596 18.458 19.000 0.091 0.000 0.814 127 A HN 0.917 nan 8.150 nan 0.000 0.444 128 Y N -2.133 118.177 120.300 0.016 0.000 2.509 128 Y HA 0.271 4.821 4.550 -0.000 0.000 0.293 128 Y C 0.599 176.498 175.900 -0.003 0.000 1.133 128 Y CA 0.012 58.115 58.100 0.004 0.000 1.283 128 Y CB -0.091 38.372 38.460 0.004 0.000 1.001 128 Y HN 0.078 nan 8.280 nan 0.000 0.555 129 M N 3.242 122.503 119.600 -0.564 0.000 2.238 129 M HA 0.309 4.789 4.480 -0.000 0.000 0.350 129 M C -0.233 175.919 176.300 -0.247 0.000 1.138 129 M CA -0.689 54.283 55.300 -0.547 0.000 1.040 129 M CB 1.644 33.947 32.600 -0.496 0.000 1.639 129 M HN 0.377 nan 8.290 nan 0.000 0.451 130 R N 2.987 123.329 120.500 -0.264 0.000 2.500 130 R HA 0.769 5.109 4.340 -0.000 0.000 0.277 130 R C -2.780 173.421 176.300 -0.166 0.000 1.026 130 R CA -1.406 54.604 56.100 -0.150 0.000 1.058 130 R CB 0.010 30.238 30.300 -0.119 0.000 1.078 130 R HN 0.248 nan 8.270 nan 0.000 0.509 131 P HA 0.101 nan 4.420 nan 0.000 0.274 131 P C -0.827 176.447 177.300 -0.043 0.000 1.237 131 P CA -0.420 62.704 63.100 0.039 0.000 0.793 131 P CB 0.569 32.303 31.700 0.055 0.000 0.977 132 L N 1.014 122.230 121.223 -0.012 0.000 2.312 132 L HA 0.390 4.730 4.340 -0.000 0.000 0.281 132 L C 1.474 178.316 176.870 -0.046 0.000 1.070 132 L CA -0.384 54.426 54.840 -0.050 0.000 0.805 132 L CB 0.783 42.823 42.059 -0.032 0.000 1.174 132 L HN 0.513 nan 8.230 nan 0.000 0.434 133 G N 3.497 112.274 108.800 -0.038 0.000 3.353 133 G HA2 0.368 4.328 3.960 -0.000 0.000 0.247 133 G HA3 0.368 4.328 3.960 -0.000 0.000 0.247 133 G C -0.103 174.771 174.900 -0.043 0.000 1.025 133 G CA 0.017 45.095 45.100 -0.037 0.000 1.863 133 G HN 0.403 nan 8.290 nan 0.000 0.635 134 V N -2.138 117.733 119.914 -0.072 0.000 3.114 134 V HA 0.722 4.842 4.120 -0.000 0.000 0.308 134 V C -0.703 175.339 176.094 -0.087 0.000 1.168 134 V CA -1.615 60.653 62.300 -0.053 0.000 1.015 134 V CB 2.218 34.031 31.823 -0.017 0.000 1.050 134 V HN 0.064 nan 8.190 nan 0.000 0.433 135 I N 2.790 123.327 120.570 -0.055 0.000 2.436 135 I HA 0.513 4.683 4.170 -0.000 0.000 0.289 135 I C -0.920 175.172 176.117 -0.043 0.000 1.010 135 I CA -0.598 60.679 61.300 -0.037 0.000 1.098 135 I CB 1.909 39.906 38.000 -0.005 0.000 1.266 135 I HN 0.496 nan 8.210 nan 0.000 0.434 136 L N 5.842 127.036 121.223 -0.049 0.000 2.296 136 L HA 0.532 4.872 4.340 -0.000 0.000 0.286 136 L C -0.352 176.375 176.870 -0.238 0.000 1.023 136 L CA -0.483 54.228 54.840 -0.214 0.000 0.812 136 L CB 1.688 43.584 42.059 -0.273 0.000 1.223 136 L HN 0.489 nan 8.230 nan 0.000 0.421 137 T N 2.759 117.110 114.554 -0.338 0.000 2.772 137 T HA 0.564 4.914 4.350 -0.000 0.000 0.288 137 T C -0.537 173.966 174.700 -0.329 0.000 0.994 137 T CA -0.273 61.713 62.100 -0.190 0.000 0.951 137 T CB 0.421 69.223 68.868 -0.110 0.000 0.933 137 T HN 0.099 nan 8.240 nan 0.000 0.447 138 F N 2.665 122.653 119.950 0.063 0.000 2.450 138 F HA 0.685 5.212 4.527 -0.000 0.000 0.332 138 F C 0.404 176.233 175.800 0.049 0.000 1.093 138 F CA -0.907 57.105 58.000 0.020 0.000 1.003 138 F CB 1.584 40.599 39.000 0.025 0.000 1.151 138 F HN 0.349 nan 8.300 nan 0.000 0.474 139 V N -0.188 119.810 119.914 0.140 0.000 3.049 139 V HA 0.980 5.099 4.120 -0.000 0.000 0.309 139 V C -0.696 175.446 176.094 0.079 0.000 1.148 139 V CA -0.671 61.697 62.300 0.115 0.000 0.990 139 V CB 1.442 33.316 31.823 0.086 0.000 1.039 139 V HN 1.017 nan 8.190 nan 0.000 0.430 140 S N 1.154 116.923 115.700 0.115 0.000 2.683 140 S HA 0.594 5.064 4.470 -0.000 0.000 0.264 140 S C -1.494 173.168 174.600 0.103 0.000 1.066 140 S CA -0.221 58.042 58.200 0.107 0.000 0.846 140 S CB 1.301 64.544 63.200 0.071 0.000 1.114 140 S HN 1.772 nan 8.310 nan 0.000 0.476 141 V N 2.080 122.049 119.914 0.091 0.000 2.250 141 V HA 0.404 4.524 4.120 -0.000 0.000 0.268 141 V C -0.148 175.990 176.094 0.072 0.000 1.043 141 V CA -0.353 61.996 62.300 0.081 0.000 0.814 141 V CB 0.037 31.905 31.823 0.076 0.000 1.072 141 V HN 0.934 nan 8.190 nan 0.000 0.451 142 D N 2.645 123.088 120.400 0.071 0.000 2.472 142 D HA -0.027 4.613 4.640 -0.000 0.000 0.237 142 D C 1.439 177.769 176.300 0.051 0.000 1.141 142 D CA 0.122 54.155 54.000 0.055 0.000 0.875 142 D CB 0.946 41.777 40.800 0.051 0.000 1.192 142 D HN 0.767 nan 8.370 nan 0.000 0.450 143 E N 3.787 124.016 120.200 0.048 0.000 2.482 143 E HA -0.100 4.250 4.350 -0.000 0.000 0.200 143 E C 1.527 178.143 176.600 0.027 0.000 1.147 143 E CA 0.005 56.429 56.400 0.041 0.000 0.912 143 E CB -0.446 29.280 29.700 0.045 0.000 0.938 143 E HN 0.594 nan 8.360 nan 0.000 0.519 144 L N 0.565 121.811 121.223 0.039 0.000 2.647 144 L HA -0.383 3.957 4.340 -0.000 0.000 0.214 144 L C 1.396 178.305 176.870 0.064 0.000 1.112 144 L CA 1.410 56.285 54.840 0.058 0.000 0.808 144 L CB -1.880 40.232 42.059 0.088 0.000 0.882 144 L HN 0.656 nan 8.230 nan 0.000 0.446 145 G N -1.602 107.234 108.800 0.060 0.000 2.632 145 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.224 145 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.224 145 G C -2.547 172.397 174.900 0.074 0.000 1.341 145 G CA -0.565 44.571 45.100 0.059 0.000 0.880 145 G HN 0.112 nan 8.290 nan 0.000 0.566 146 P HA 0.344 nan 4.420 nan 0.000 0.261 146 P C -0.340 177.015 177.300 0.091 0.000 1.173 146 P CA 0.762 63.904 63.100 0.070 0.000 0.760 146 P CB 0.724 32.452 31.700 0.047 0.000 0.783 147 S N 2.783 118.557 115.700 0.124 0.000 2.541 147 S HA 0.635 5.105 4.470 -0.000 0.000 0.280 147 S C -0.552 174.157 174.600 0.180 0.000 1.112 147 S CA -0.531 57.782 58.200 0.188 0.000 0.925 147 S CB 1.034 64.450 63.200 0.359 0.000 1.067 147 S HN 0.233 nan 8.310 nan 0.000 0.479 148 I N 2.822 123.430 120.570 0.063 0.000 2.478 148 I HA 0.443 4.613 4.170 -0.000 0.000 0.287 148 I C -1.725 174.352 176.117 -0.067 0.000 1.042 148 I CA -0.544 60.804 61.300 0.081 0.000 1.067 148 I CB 1.499 39.530 38.000 0.052 0.000 1.233 148 I HN 0.590 nan 8.210 nan 0.000 0.431 149 Y N 4.959 125.427 120.300 0.279 0.000 2.386 149 Y HA 0.482 5.032 4.550 -0.000 0.000 0.334 149 Y C -0.290 175.859 175.900 0.416 0.000 1.002 149 Y CA -0.744 57.565 58.100 0.349 0.000 1.068 149 Y CB 2.356 40.986 38.460 0.283 0.000 1.203 149 Y HN 0.396 nan 8.280 nan 0.000 0.443 150 K N 1.869 122.602 120.400 0.555 0.000 2.316 150 K HA 0.724 5.044 4.320 -0.000 0.000 0.251 150 K C -0.971 175.900 176.600 0.452 0.000 0.934 150 K CA -0.583 55.958 56.287 0.424 0.000 0.802 150 K CB 1.543 34.199 32.500 0.261 0.000 1.171 150 K HN 0.733 nan 8.250 nan 0.000 0.426 151 T N -0.161 114.608 114.554 0.359 0.000 2.907 151 T HA 0.554 4.904 4.350 -0.000 0.000 0.292 151 T C -0.804 174.025 174.700 0.215 0.000 1.043 151 T CA -0.821 61.472 62.100 0.322 0.000 1.003 151 T CB 1.534 70.569 68.868 0.278 0.000 1.084 151 T HN 0.655 nan 8.240 nan 0.000 0.483 152 D N 0.530 121.053 120.400 0.206 0.000 2.585 152 D HA 0.520 5.160 4.640 -0.000 0.000 0.254 152 D C -2.408 173.829 176.300 -0.106 0.000 1.067 152 D CA -2.288 51.717 54.000 0.008 0.000 1.090 152 D CB 0.429 41.299 40.800 0.116 0.000 1.408 152 D HN 0.233 nan 8.370 nan 0.000 0.554 153 P HA 0.070 nan 4.420 nan 0.000 0.236 153 P C 0.563 177.845 177.300 -0.029 0.000 1.172 153 P CA 1.116 64.055 63.100 -0.267 0.000 0.759 153 P CB 0.069 31.483 31.700 -0.475 0.000 0.843 154 A N -1.052 121.841 122.820 0.122 0.000 2.267 154 A HA 0.486 4.806 4.320 -0.000 0.000 0.213 154 A C 1.720 179.416 177.584 0.187 0.000 1.192 154 A CA 0.697 52.883 52.037 0.248 0.000 0.851 154 A CB -0.861 18.385 19.000 0.409 0.000 0.881 154 A HN 0.224 nan 8.150 nan 0.000 0.494 155 G N -2.010 106.886 108.800 0.159 0.000 2.157 155 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.248 155 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.248 155 G C 0.060 175.095 174.900 0.225 0.000 0.979 155 G CA 0.360 45.533 45.100 0.122 0.000 0.650 155 G HN 0.911 nan 8.290 nan 0.000 0.529 156 Y N 0.947 121.355 120.300 0.181 0.000 2.301 156 Y HA 0.615 5.165 4.550 -0.000 0.000 0.328 156 Y C 0.091 176.181 175.900 0.317 0.000 1.242 156 Y CA -0.464 57.767 58.100 0.219 0.000 1.323 156 Y CB 0.679 39.254 38.460 0.193 0.000 1.266 156 Y HN 0.830 nan 8.280 nan 0.000 0.527 157 Y N 3.594 123.492 120.300 -0.670 0.000 2.592 157 Y HA 0.677 5.227 4.550 -0.000 0.000 0.334 157 Y C -2.294 173.289 175.900 -0.528 0.000 1.136 157 Y CA -1.428 56.463 58.100 -0.347 0.000 1.042 157 Y CB 0.728 39.151 38.460 -0.062 0.000 1.325 157 Y HN 0.735 nan 8.280 nan 0.000 0.457 158 V N 1.401 121.058 119.914 -0.429 0.000 3.282 158 V HA 0.864 4.984 4.120 -0.000 0.000 0.295 158 V C -0.526 175.324 176.094 -0.406 0.000 1.451 158 V CA -0.188 61.771 62.300 -0.568 0.000 1.062 158 V CB 2.125 33.602 31.823 -0.577 0.000 1.128 158 V HN 1.518 nan 8.190 nan 0.000 0.456 159 G N 1.399 109.839 108.800 -0.600 0.000 2.425 159 G HA2 0.644 4.604 3.960 -0.000 0.000 0.302 159 G HA3 0.644 4.604 3.960 -0.000 0.000 0.302 159 G C -1.776 172.675 174.900 -0.749 0.000 1.159 159 G CA -0.181 44.334 45.100 -0.976 0.000 0.865 159 G HN 0.621 nan 8.290 nan 0.000 0.515 160 Y N -0.656 119.423 120.300 -0.369 0.000 2.570 160 Y HA 0.386 4.936 4.550 -0.000 0.000 0.345 160 Y C 1.295 177.110 175.900 -0.142 0.000 1.014 160 Y CA -0.959 57.035 58.100 -0.177 0.000 1.063 160 Y CB 2.733 41.130 38.460 -0.105 0.000 1.272 160 Y HN 0.499 nan 8.280 nan 0.000 0.477 161 K N 1.246 121.696 120.400 0.084 0.000 2.137 161 K HA 0.456 4.776 4.320 -0.000 0.000 0.202 161 K C -0.019 176.599 176.600 0.030 0.000 1.052 161 K CA 0.977 57.281 56.287 0.028 0.000 0.961 161 K CB 0.360 32.874 32.500 0.025 0.000 0.741 161 K HN 0.604 nan 8.250 nan 0.000 0.452 162 A N 0.056 122.919 122.820 0.071 0.000 2.601 162 A HA 0.581 4.901 4.320 -0.000 0.000 0.291 162 A C -1.093 176.489 177.584 -0.004 0.000 1.075 162 A CA -0.551 51.494 52.037 0.015 0.000 0.671 162 A CB 1.927 20.919 19.000 -0.013 0.000 1.277 162 A HN -0.061 nan 8.150 nan 0.000 0.417 163 T N -1.213 113.276 114.554 -0.108 0.000 2.749 163 T HA 0.800 5.150 4.350 -0.000 0.000 0.310 163 T C -1.509 173.093 174.700 -0.163 0.000 1.496 163 T CA 0.434 62.382 62.100 -0.253 0.000 1.006 163 T CB 1.453 69.874 68.868 -0.745 0.000 1.457 163 T HN 2.436 nan 8.240 nan 0.000 0.497 164 A N 1.349 124.078 122.820 -0.152 0.000 2.539 164 A HA 0.874 5.194 4.320 -0.000 0.000 0.296 164 A C -0.847 176.692 177.584 -0.076 0.000 1.073 164 A CA -0.597 51.392 52.037 -0.080 0.000 0.700 164 A CB 2.030 21.015 19.000 -0.027 0.000 1.296 164 A HN 0.832 nan 8.150 nan 0.000 0.405 165 T N -0.105 114.420 114.554 -0.049 0.000 2.956 165 T HA 0.828 5.178 4.350 -0.000 0.000 0.312 165 T C -0.038 174.652 174.700 -0.017 0.000 1.151 165 T CA 0.214 62.297 62.100 -0.028 0.000 1.024 165 T CB 1.724 70.570 68.868 -0.037 0.000 1.140 165 T HN 2.513 nan 8.240 nan 0.000 0.473 166 G N 2.657 111.458 108.800 0.001 0.000 2.347 166 G HA2 0.139 4.099 3.960 -0.000 0.000 0.341 166 G HA3 0.139 4.099 3.960 -0.000 0.000 0.341 166 G C -2.682 172.225 174.900 0.012 0.000 1.287 166 G CA -0.646 44.452 45.100 -0.004 0.000 0.984 166 G HN 0.494 nan 8.290 nan 0.000 0.526 167 P HA -0.023 nan 4.420 nan 0.000 0.215 167 P C 1.095 178.405 177.300 0.017 0.000 1.157 167 P CA 1.718 64.827 63.100 0.014 0.000 0.874 167 P CB 0.031 31.736 31.700 0.008 0.000 0.790 168 K N -0.323 120.087 120.400 0.017 0.000 2.811 168 K HA 0.077 4.397 4.320 -0.000 0.000 0.217 168 K C 1.612 178.226 176.600 0.023 0.000 1.115 168 K CA -0.202 56.098 56.287 0.021 0.000 1.179 168 K CB 0.002 32.517 32.500 0.025 0.000 0.994 168 K HN 0.070 nan 8.250 nan 0.000 0.464 169 Q N 1.557 121.369 119.800 0.020 0.000 2.061 169 Q HA -0.282 4.057 4.340 -0.000 0.000 0.204 169 Q C 1.851 177.864 176.000 0.021 0.000 0.984 169 Q CA 1.946 57.759 55.803 0.017 0.000 0.846 169 Q CB 0.204 28.953 28.738 0.017 0.000 0.902 169 Q HN 0.345 nan 8.270 nan 0.000 0.421 170 Q N 0.696 120.510 119.800 0.023 0.000 2.096 170 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 170 Q C 1.716 177.733 176.000 0.030 0.000 0.982 170 Q CA 2.372 58.190 55.803 0.025 0.000 0.850 170 Q CB -0.130 28.621 28.738 0.021 0.000 0.901 170 Q HN 0.458 nan 8.270 nan 0.000 0.422 171 E N -0.361 119.857 120.200 0.029 0.000 2.077 171 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 171 E C 1.818 178.445 176.600 0.045 0.000 0.989 171 E CA 1.315 57.735 56.400 0.034 0.000 0.800 171 E CB -0.192 29.525 29.700 0.028 0.000 0.746 171 E HN 0.363 nan 8.360 nan 0.000 0.452 172 I N 0.941 121.538 120.570 0.046 0.000 2.226 172 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 172 I C 2.029 178.181 176.117 0.059 0.000 1.100 172 I CA 1.424 62.758 61.300 0.057 0.000 1.374 172 I CB -1.665 36.362 38.000 0.045 0.000 1.057 172 I HN 0.122 nan 8.210 nan 0.000 0.413 173 T N 1.172 115.753 114.554 0.044 0.000 2.674 173 T HA -0.167 4.183 4.350 -0.000 0.000 0.265 173 T C 1.970 176.708 174.700 0.062 0.000 1.039 173 T CA 2.520 64.648 62.100 0.046 0.000 1.150 173 T CB -0.603 68.288 68.868 0.038 0.000 0.864 173 T HN 0.581 nan 8.240 nan 0.000 0.427 174 T N 1.512 116.101 114.554 0.058 0.000 2.746 174 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 174 T C 1.921 176.671 174.700 0.084 0.000 1.039 174 T CA 1.352 63.490 62.100 0.062 0.000 1.142 174 T CB -0.581 68.317 68.868 0.049 0.000 0.866 174 T HN 0.302 nan 8.240 nan 0.000 0.444 175 N N 1.819 120.575 118.700 0.094 0.000 2.043 175 N HA -0.096 4.644 4.740 -0.000 0.000 0.193 175 N C 1.989 177.607 175.510 0.181 0.000 1.037 175 N CA 1.690 54.822 53.050 0.137 0.000 0.851 175 N CB -0.481 38.090 38.487 0.142 0.000 1.027 175 N HN 0.483 nan 8.380 nan 0.000 0.422 176 L N 0.929 122.237 121.223 0.141 0.000 2.046 176 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 176 L C 2.483 179.441 176.870 0.148 0.000 1.077 176 L CA 1.158 56.072 54.840 0.123 0.000 0.747 176 L CB -0.464 41.638 42.059 0.072 0.000 0.896 176 L HN 0.239 nan 8.230 nan 0.000 0.432 177 E N 0.315 120.585 120.200 0.116 0.000 2.058 177 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 177 E C 1.933 178.600 176.600 0.113 0.000 0.997 177 E CA 1.728 58.189 56.400 0.102 0.000 0.801 177 E CB -0.187 29.560 29.700 0.077 0.000 0.746 177 E HN 0.561 nan 8.360 nan 0.000 0.450 178 N N -0.134 118.638 118.700 0.121 0.000 2.069 178 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 178 N C 1.260 176.852 175.510 0.135 0.000 1.031 178 N CA 0.371 53.488 53.050 0.111 0.000 0.852 178 N CB -0.254 38.299 38.487 0.109 0.000 1.018 178 N HN 0.206 nan 8.380 nan 0.000 0.423 187 E N 2.231 122.061 120.200 -0.617 0.000 2.085 187 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 187 E C 2.008 178.530 176.600 -0.131 0.000 0.994 187 E CA 2.212 58.290 56.400 -0.537 0.000 0.801 187 E CB -0.080 29.191 29.700 -0.715 0.000 0.743 187 E HN -0.066 nan 8.360 nan 0.000 0.453 188 K N 0.129 120.474 120.400 -0.091 0.000 2.155 188 K HA -0.011 4.309 4.320 -0.000 0.000 0.203 188 K C 2.097 178.758 176.600 0.100 0.000 1.052 188 K CA 0.556 56.851 56.287 0.013 0.000 0.948 188 K CB -0.343 32.165 32.500 0.012 0.000 0.728 188 K HN 0.087 nan 8.250 nan 0.000 0.448 189 V N 0.978 120.951 119.914 0.100 0.000 2.427 189 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 189 V C 2.438 178.635 176.094 0.172 0.000 1.051 189 V CA 1.136 63.503 62.300 0.112 0.000 1.048 189 V CB -0.357 31.515 31.823 0.081 0.000 0.666 189 V HN -0.060 nan 8.190 nan 0.000 0.456 190 V N 0.037 120.063 119.914 0.187 0.000 2.343 190 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 190 V C 2.411 178.601 176.094 0.160 0.000 1.051 190 V CA 2.149 64.559 62.300 0.183 0.000 1.036 190 V CB -0.660 31.303 31.823 0.234 0.000 0.654 190 V HN 0.612 nan 8.190 nan 0.000 0.451 191 E N -0.589 119.696 120.200 0.141 0.000 2.077 191 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 191 E C 2.021 178.720 176.600 0.166 0.000 0.989 191 E CA 1.591 58.064 56.400 0.120 0.000 0.800 191 E CB -0.263 29.486 29.700 0.082 0.000 0.746 191 E HN 0.616 nan 8.360 nan 0.000 0.452 192 F N 1.715 121.704 119.950 0.066 0.000 2.069 192 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 192 F C 2.203 178.076 175.800 0.121 0.000 1.113 192 F CA 1.534 59.595 58.000 0.101 0.000 1.214 192 F CB -0.679 38.336 39.000 0.024 0.000 0.978 192 F HN -0.038 nan 8.300 nan 0.000 0.474 193 A N 1.139 124.251 122.820 0.488 0.000 1.884 193 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 193 A C 2.375 180.056 177.584 0.163 0.000 1.197 193 A CA 2.493 54.718 52.037 0.313 0.000 0.637 193 A CB -1.443 17.668 19.000 0.185 0.000 0.827 193 A HN 0.544 nan 8.150 nan 0.000 0.450 194 I N -0.881 119.759 120.570 0.117 0.000 2.315 194 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 194 I C 2.582 178.754 176.117 0.093 0.000 1.117 194 I CA 1.632 62.981 61.300 0.082 0.000 1.404 194 I CB -0.812 37.228 38.000 0.067 0.000 1.071 194 I HN 0.275 nan 8.210 nan 0.000 0.419 195 T N -0.470 114.104 114.554 0.034 0.000 2.652 195 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 195 T C 1.829 176.443 174.700 -0.143 0.000 1.039 195 T CA 1.432 63.489 62.100 -0.071 0.000 1.153 195 T CB -0.421 68.349 68.868 -0.165 0.000 0.863 195 T HN 0.411 nan 8.240 nan 0.000 0.428 196 H N -0.167 118.776 119.070 -0.212 0.000 2.495 196 H HA 0.079 4.635 4.556 -0.000 0.000 0.287 196 H C 2.281 177.595 175.328 -0.023 0.000 1.033 196 H CA 1.279 57.229 56.048 -0.164 0.000 1.307 196 H CB -0.146 29.466 29.762 -0.249 0.000 1.401 196 H HN 0.291 nan 8.280 nan 0.000 0.555 197 M N 0.934 120.618 119.600 0.140 0.000 2.067 197 M HA -0.115 4.365 4.480 -0.000 0.000 0.260 197 M C 2.039 178.468 176.300 0.214 0.000 1.069 197 M CA 1.470 56.876 55.300 0.176 0.000 1.117 197 M CB -0.382 32.321 32.600 0.172 0.000 1.334 197 M HN 0.090 nan 8.290 nan 0.000 0.407 198 I N 0.337 121.034 120.570 0.212 0.000 2.127 198 I HA -0.338 3.832 4.170 -0.000 0.000 0.241 198 I C 1.887 177.989 176.117 -0.025 0.000 1.075 198 I CA 1.609 62.954 61.300 0.075 0.000 1.334 198 I CB -0.956 37.062 38.000 0.030 0.000 1.040 198 I HN 0.311 nan 8.210 nan 0.000 0.405 199 D N 1.232 121.597 120.400 -0.059 0.000 2.106 199 D HA -0.212 4.428 4.640 -0.000 0.000 0.191 199 D C 2.219 178.497 176.300 -0.037 0.000 0.997 199 D CA 1.843 55.791 54.000 -0.086 0.000 0.834 199 D CB -0.406 40.292 40.800 -0.170 0.000 0.956 199 D HN 0.393 nan 8.370 nan 0.000 0.448 200 A N 0.397 123.219 122.820 0.003 0.000 1.902 200 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 200 A C 2.294 179.891 177.584 0.021 0.000 1.181 200 A CA 0.985 53.039 52.037 0.028 0.000 0.623 200 A CB -0.640 18.398 19.000 0.063 0.000 0.818 200 A HN 0.243 nan 8.150 nan 0.000 0.443 201 L N -1.133 120.107 121.223 0.029 0.000 2.558 201 L HA 0.176 4.516 4.340 -0.000 0.000 0.225 201 L C 1.548 178.393 176.870 -0.041 0.000 1.128 201 L CA 0.410 55.259 54.840 0.014 0.000 0.868 201 L CB -0.455 41.642 42.059 0.063 0.000 1.006 201 L HN 0.575 nan 8.230 nan 0.000 0.454 202 G N 1.470 110.234 108.800 -0.059 0.000 2.323 202 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.292 202 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.292 202 G C 0.071 174.887 174.900 -0.141 0.000 1.040 202 G CA 0.633 45.682 45.100 -0.086 0.000 0.942 202 G HN 0.332 nan 8.290 nan 0.000 0.506 203 T N -0.924 113.489 114.554 -0.235 0.000 2.903 203 T HA 0.580 4.930 4.350 -0.000 0.000 0.299 203 T C -0.511 173.834 174.700 -0.593 0.000 1.093 203 T CA -0.647 61.221 62.100 -0.386 0.000 1.002 203 T CB 2.404 70.997 68.868 -0.458 0.000 1.127 203 T HN 0.253 nan 8.240 nan 0.000 0.488 204 E N 0.565 120.460 120.200 -0.508 0.000 2.248 204 E HA 0.679 5.029 4.350 -0.000 0.000 0.272 204 E C -1.495 174.768 176.600 -0.562 0.000 1.008 204 E CA -0.473 55.680 56.400 -0.411 0.000 0.856 204 E CB 0.665 30.252 29.700 -0.188 0.000 1.120 204 E HN 0.443 nan 8.360 nan 0.000 0.397 205 F N 0.978 120.923 119.950 -0.008 0.000 2.551 205 F HA 0.396 4.923 4.527 -0.000 0.000 0.316 205 F C 0.467 176.268 175.800 0.000 0.000 1.089 205 F CA -0.912 57.087 58.000 -0.003 0.000 0.915 205 F CB 1.927 40.927 39.000 0.001 0.000 1.186 205 F HN 0.445 nan 8.300 nan 0.000 0.456 206 S N 1.299 117.128 115.700 0.216 0.000 2.738 206 S HA 0.315 4.785 4.470 -0.000 0.000 0.284 206 S C 0.907 175.572 174.600 0.109 0.000 1.146 206 S CA -0.667 57.604 58.200 0.119 0.000 0.997 206 S CB 1.424 64.672 63.200 0.080 0.000 1.081 206 S HN 0.815 nan 8.310 nan 0.000 0.553 207 K N 0.338 120.779 120.400 0.068 0.000 2.362 207 K HA -0.002 4.318 4.320 -0.000 0.000 0.200 207 K C 0.332 176.953 176.600 0.034 0.000 1.046 207 K CA 1.132 57.447 56.287 0.047 0.000 0.952 207 K CB -0.517 32.005 32.500 0.037 0.000 0.753 207 K HN 0.457 nan 8.250 nan 0.000 0.466 208 N N 1.066 119.791 118.700 0.042 0.000 2.235 208 N HA 0.010 4.750 4.740 -0.000 0.000 0.209 208 N C -0.177 175.356 175.510 0.038 0.000 1.122 208 N CA 0.269 53.339 53.050 0.032 0.000 0.845 208 N CB 0.767 39.273 38.487 0.031 0.000 1.004 208 N HN 0.264 nan 8.380 nan 0.000 0.499 209 D N -0.066 120.367 120.400 0.056 0.000 2.389 209 D HA 0.194 4.834 4.640 -0.000 0.000 0.206 209 D C 0.677 176.936 176.300 -0.068 0.000 1.055 209 D CA 0.244 54.291 54.000 0.079 0.000 0.856 209 D CB 1.351 42.320 40.800 0.282 0.000 0.957 209 D HN 0.179 nan 8.370 nan 0.000 0.509 210 L N 0.007 121.156 121.223 -0.124 0.000 2.271 210 L HA 0.537 4.877 4.340 -0.000 0.000 0.265 210 L C -0.192 176.614 176.870 -0.107 0.000 1.013 210 L CA -0.795 53.916 54.840 -0.213 0.000 0.820 210 L CB 2.291 44.179 42.059 -0.286 0.000 1.352 210 L HN -0.260 nan 8.230 nan 0.000 0.443 211 E N 0.167 120.304 120.200 -0.106 0.000 2.304 211 E HA 0.564 4.914 4.350 -0.000 0.000 0.277 211 E C -2.041 174.522 176.600 -0.062 0.000 0.898 211 E CA -0.464 55.900 56.400 -0.061 0.000 0.764 211 E CB 2.649 32.325 29.700 -0.040 0.000 1.216 211 E HN 0.266 nan 8.360 nan 0.000 0.419 212 V N 2.246 122.129 119.914 -0.053 0.000 2.709 212 V HA 0.800 4.920 4.120 -0.000 0.000 0.308 212 V C 0.143 176.162 176.094 -0.125 0.000 1.062 212 V CA -0.584 61.678 62.300 -0.063 0.000 0.901 212 V CB 1.955 33.758 31.823 -0.034 0.000 1.003 212 V HN 0.721 nan 8.190 nan 0.000 0.425 213 G N 2.129 110.842 108.800 -0.146 0.000 2.495 213 G HA2 0.703 4.663 3.960 -0.000 0.000 0.318 213 G HA3 0.703 4.663 3.960 -0.000 0.000 0.318 213 G C -1.525 173.075 174.900 -0.500 0.000 1.257 213 G CA -0.598 44.303 45.100 -0.331 0.000 0.962 213 G HN 0.579 nan 8.290 nan 0.000 0.483 214 V N 0.516 119.746 119.914 -1.140 0.000 2.709 214 V HA 0.812 4.932 4.120 -0.000 0.000 0.308 214 V C 0.012 175.469 176.094 -1.061 0.000 1.062 214 V CA -0.839 60.825 62.300 -1.060 0.000 0.901 214 V CB 1.787 32.699 31.823 -1.519 0.000 1.003 214 V HN 1.184 nan 8.190 nan 0.000 0.425 215 A N 2.873 125.466 122.820 -0.378 0.000 2.330 215 A HA 0.926 5.246 4.320 -0.000 0.000 0.313 215 A C -0.051 177.497 177.584 -0.059 0.000 1.124 215 A CA -0.228 51.769 52.037 -0.067 0.000 0.774 215 A CB 1.421 20.543 19.000 0.202 0.000 1.198 215 A HN 1.018 nan 8.150 nan 0.000 0.465 216 T N -0.867 113.690 114.554 0.005 0.000 2.864 216 T HA 0.626 4.976 4.350 -0.000 0.000 0.289 216 T C -0.173 174.580 174.700 0.088 0.000 1.082 216 T CA -0.963 61.173 62.100 0.060 0.000 1.009 216 T CB 0.869 69.792 68.868 0.092 0.000 1.234 216 T HN 0.561 nan 8.240 nan 0.000 0.526 217 K N 1.836 122.288 120.400 0.087 0.000 2.440 217 K HA 0.146 4.466 4.320 -0.000 0.000 0.275 217 K C -0.054 176.595 176.600 0.083 0.000 1.082 217 K CA 0.949 57.284 56.287 0.080 0.000 1.135 217 K CB -1.253 31.291 32.500 0.073 0.000 0.864 217 K HN 0.715 nan 8.250 nan 0.000 0.479 221 F N 5.966 125.971 119.950 0.091 0.000 2.507 221 F HA 0.735 5.262 4.527 -0.000 0.000 0.325 221 F C -1.542 174.293 175.800 0.058 0.000 1.116 221 F CA -0.534 57.451 58.000 -0.026 0.000 0.930 221 F CB 0.908 39.885 39.000 -0.040 0.000 1.146 221 F HN 0.428 nan 8.300 nan 0.000 0.447 222 F N 1.865 121.158 119.950 -1.094 0.000 2.645 222 F HA 0.738 5.265 4.527 -0.000 0.000 0.310 222 F C -0.964 174.319 175.800 -0.863 0.000 1.102 222 F CA -0.980 56.571 58.000 -0.749 0.000 0.952 222 F CB 1.107 39.853 39.000 -0.424 0.000 1.326 222 F HN 0.533 nan 8.300 nan 0.000 0.456 223 T N 0.454 114.822 114.554 -0.311 0.000 2.902 223 T HA 0.716 5.066 4.350 -0.000 0.000 0.283 223 T C -0.437 174.241 174.700 -0.037 0.000 1.009 223 T CA -0.811 61.146 62.100 -0.239 0.000 1.051 223 T CB 1.396 70.205 68.868 -0.098 0.000 0.999 223 T HN 0.774 nan 8.240 nan 0.000 0.474 224 L N 2.485 123.685 121.223 -0.038 0.000 2.421 224 L HA 0.494 4.834 4.340 -0.000 0.000 0.263 224 L C 1.143 178.037 176.870 0.040 0.000 1.122 224 L CA -0.950 53.927 54.840 0.062 0.000 0.804 224 L CB 1.295 43.409 42.059 0.092 0.000 1.150 224 L HN 0.984 nan 8.230 nan 0.000 0.457 225 S N 0.524 116.258 115.700 0.057 0.000 2.693 225 S HA 0.459 4.929 4.470 -0.000 0.000 0.276 225 S C 0.960 175.581 174.600 0.035 0.000 1.192 225 S CA -0.206 58.015 58.200 0.035 0.000 0.994 225 S CB 1.620 64.840 63.200 0.033 0.000 1.012 225 S HN 0.686 nan 8.310 nan 0.000 0.550 226 A N 0.854 123.688 122.820 0.024 0.000 1.917 226 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 226 A C 2.093 179.696 177.584 0.032 0.000 1.182 226 A CA 1.684 53.735 52.037 0.023 0.000 0.633 226 A CB -0.979 18.032 19.000 0.018 0.000 0.819 226 A HN 0.835 nan 8.150 nan 0.000 0.448 227 E N 0.240 120.460 120.200 0.033 0.000 2.107 227 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 227 E C 1.759 178.388 176.600 0.048 0.000 0.982 227 E CA 1.173 57.594 56.400 0.035 0.000 0.809 227 E CB -0.686 29.031 29.700 0.029 0.000 0.756 227 E HN 0.813 nan 8.360 nan 0.000 0.459 228 N N 0.564 119.304 118.700 0.067 0.000 2.166 228 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 228 N C 2.055 177.623 175.510 0.098 0.000 1.019 228 N CA 0.752 53.864 53.050 0.103 0.000 0.856 228 N CB -0.074 38.508 38.487 0.159 0.000 0.993 228 N HN 0.117 nan 8.380 nan 0.000 0.426 229 I N 0.965 121.582 120.570 0.078 0.000 2.202 229 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 229 I C 2.576 178.724 176.117 0.051 0.000 1.091 229 I CA 0.971 62.309 61.300 0.063 0.000 1.368 229 I CB -0.204 37.819 38.000 0.038 0.000 1.058 229 I HN 0.108 nan 8.210 nan 0.000 0.410 230 E N 1.642 121.868 120.200 0.044 0.000 2.070 230 E HA -0.319 4.031 4.350 -0.000 0.000 0.197 230 E C 1.991 178.611 176.600 0.033 0.000 1.004 230 E CA 1.868 58.291 56.400 0.038 0.000 0.805 230 E CB -0.245 29.474 29.700 0.032 0.000 0.744 230 E HN 0.456 nan 8.360 nan 0.000 0.451 231 E N -0.781 119.439 120.200 0.032 0.000 2.204 231 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 231 E C 1.973 178.584 176.600 0.017 0.000 0.990 231 E CA 0.856 57.269 56.400 0.021 0.000 0.821 231 E CB 0.012 29.723 29.700 0.019 0.000 0.750 231 E HN 0.014 nan 8.360 nan 0.000 0.477 232 R N -0.178 120.341 120.500 0.032 0.000 2.062 232 R HA -0.010 4.330 4.340 -0.000 0.000 0.226 232 R C 2.149 178.470 176.300 0.035 0.000 1.125 232 R CA 0.674 56.794 56.100 0.033 0.000 0.966 232 R CB -0.523 29.812 30.300 0.058 0.000 0.861 232 R HN 0.172 nan 8.270 nan 0.000 0.433 233 L N -0.216 121.033 121.223 0.043 0.000 2.083 233 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 233 L C 2.146 179.036 176.870 0.034 0.000 1.083 233 L CA 1.352 56.221 54.840 0.049 0.000 0.752 233 L CB -0.774 41.321 42.059 0.060 0.000 0.899 233 L HN 0.001 nan 8.230 nan 0.000 0.433 234 V N -0.501 119.428 119.914 0.025 0.000 2.270 234 V HA -0.282 3.838 4.120 -0.000 0.000 0.245 234 V C 2.696 178.796 176.094 0.010 0.000 1.043 234 V CA 1.542 63.851 62.300 0.015 0.000 1.014 234 V CB -1.029 30.801 31.823 0.011 0.000 0.645 234 V HN 0.490 nan 8.190 nan 0.000 0.447 235 A N 1.020 123.844 122.820 0.008 0.000 1.892 235 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 235 A C 2.102 179.690 177.584 0.007 0.000 1.188 235 A CA 2.487 54.525 52.037 0.002 0.000 0.631 235 A CB -0.758 18.239 19.000 -0.005 0.000 0.822 235 A HN 0.738 nan 8.150 nan 0.000 0.447 236 I N -2.177 118.402 120.570 0.014 0.000 2.493 236 I HA 0.023 4.193 4.170 -0.000 0.000 0.254 236 I C 2.279 178.399 176.117 0.005 0.000 1.160 236 I CA 1.479 62.787 61.300 0.012 0.000 1.445 236 I CB -0.654 37.358 38.000 0.021 0.000 1.086 236 I HN 0.156 nan 8.210 nan 0.000 0.433 237 A N 0.967 123.792 122.820 0.008 0.000 1.930 237 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 237 A C 1.834 179.417 177.584 -0.002 0.000 1.175 237 A CA 1.110 53.148 52.037 0.002 0.000 0.627 237 A CB -0.726 18.278 19.000 0.006 0.000 0.815 237 A HN 0.625 nan 8.150 nan 0.000 0.443 238 E N -0.556 119.644 120.200 -0.000 0.000 2.545 238 E HA 0.102 4.452 4.350 -0.000 0.000 0.271 238 E C 0.620 177.218 176.600 -0.002 0.000 1.508 238 E CA -0.050 56.349 56.400 -0.002 0.000 1.774 238 E CB 0.032 29.731 29.700 -0.001 0.000 1.460 238 E HN 0.727 nan 8.360 nan 0.000 0.449 239 Q N -0.259 119.538 119.800 -0.004 0.000 2.010 239 Q HA 0.031 4.371 4.340 -0.000 0.000 0.215 239 Q C -0.161 175.833 176.000 -0.011 0.000 0.697 239 Q CA -0.045 55.755 55.803 -0.005 0.000 0.855 239 Q CB 0.875 29.612 28.738 -0.003 0.000 1.235 239 Q HN 0.163 nan 8.270 nan 0.000 0.442 240 D N 0.000 120.391 120.400 -0.015 0.000 6.856 240 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 240 D CA 0.000 53.988 54.000 -0.021 0.000 0.868 240 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683