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 3dy3_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 0.000 177.527 177.584 -0.096 0.000 1.274 6 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 6 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 7 G N -1.351 107.296 108.800 -0.256 0.000 3.088 7 G HA2 0.289 4.249 3.960 -0.000 0.000 0.212 7 G HA3 0.289 4.249 3.960 -0.000 0.000 0.212 7 G C 0.632 175.306 174.900 -0.376 0.000 1.173 7 G CA 0.658 45.589 45.100 -0.282 0.000 0.779 7 G HN 0.385 nan 8.290 nan 0.000 0.540 8 Y N 1.254 121.438 120.300 -0.194 0.000 2.490 8 Y HA 0.052 4.602 4.550 -0.000 0.000 0.281 8 Y C 1.819 177.646 175.900 -0.122 0.000 1.174 8 Y CA -0.492 57.441 58.100 -0.278 0.000 1.295 8 Y CB 0.312 38.699 38.460 -0.122 0.000 1.062 8 Y HN 0.351 nan 8.280 nan 0.000 0.522 9 D N -0.579 119.867 120.400 0.076 0.000 2.338 9 D HA -0.057 4.583 4.640 -0.000 0.000 0.239 9 D C 1.070 177.471 176.300 0.168 0.000 1.095 9 D CA 0.326 54.399 54.000 0.120 0.000 0.888 9 D CB 0.007 40.884 40.800 0.129 0.000 0.899 9 D HN 0.305 nan 8.370 nan 0.000 0.525 10 R N -0.913 119.661 120.500 0.124 0.000 2.509 10 R HA 0.191 4.531 4.340 -0.000 0.000 0.297 10 R C 0.809 177.347 176.300 0.397 0.000 0.951 10 R CA -0.147 56.081 56.100 0.213 0.000 1.103 10 R CB 0.317 30.686 30.300 0.116 0.000 1.283 10 R HN 0.409 nan 8.270 nan 0.000 0.534 11 H N -0.017 119.156 119.070 0.172 0.000 2.855 11 H HA 0.248 4.804 4.556 -0.000 0.000 0.259 11 H C 0.812 176.192 175.328 0.087 0.000 0.972 11 H CA -0.037 56.101 56.048 0.149 0.000 1.213 11 H CB 1.061 30.936 29.762 0.189 0.000 1.451 11 H HN 0.047 nan 8.280 nan 0.000 0.484 12 I N -0.898 119.786 120.570 0.191 0.000 3.002 12 I HA 0.433 4.603 4.170 -0.000 0.000 0.310 12 I C 0.706 176.850 176.117 0.045 0.000 1.087 12 I CA -1.091 60.266 61.300 0.095 0.000 1.017 12 I CB 2.145 40.188 38.000 0.073 0.000 1.226 12 I HN -0.105 nan 8.210 nan 0.000 0.443 13 T N -0.450 114.106 114.554 0.004 0.000 3.449 13 T HA 0.328 4.678 4.350 -0.000 0.000 0.387 13 T C 0.649 175.267 174.700 -0.136 0.000 1.222 13 T CA 0.865 62.927 62.100 -0.062 0.000 1.008 13 T CB 0.145 68.978 68.868 -0.057 0.000 1.688 13 T HN 0.968 nan 8.240 nan 0.000 0.542 14 E N -0.393 119.828 120.200 0.034 0.000 3.948 14 E HA -0.228 4.122 4.350 -0.000 0.000 0.200 14 E C -0.788 175.831 176.600 0.032 0.000 1.198 14 E CA 1.867 58.282 56.400 0.024 0.000 2.232 14 E CB -1.065 28.643 29.700 0.012 0.000 1.824 14 E HN 0.564 nan 8.360 nan 0.000 0.346 15 F N -1.174 118.782 119.950 0.011 0.000 2.628 15 F HA 0.238 4.765 4.527 -0.000 0.000 0.309 15 F C 0.863 176.664 175.800 0.002 0.000 1.108 15 F CA 0.093 58.086 58.000 -0.012 0.000 0.971 15 F CB 1.743 40.737 39.000 -0.010 0.000 1.279 15 F HN 0.199 nan 8.300 nan 0.000 0.441 16 S N 1.197 117.016 115.700 0.198 0.000 2.357 16 S HA 0.099 4.569 4.470 -0.000 0.000 0.209 16 S C 1.355 176.030 174.600 0.125 0.000 1.023 16 S CA 0.389 58.680 58.200 0.151 0.000 0.933 16 S CB -0.115 63.152 63.200 0.112 0.000 0.897 16 S HN 0.637 nan 8.310 nan 0.000 0.529 17 K N 2.212 122.584 120.400 -0.047 0.000 2.365 17 K HA 0.146 4.466 4.320 -0.000 0.000 0.197 17 K C 0.936 177.530 176.600 -0.009 0.000 1.042 17 K CA 0.612 56.887 56.287 -0.020 0.000 0.987 17 K CB -0.160 32.330 32.500 -0.017 0.000 0.779 17 K HN 0.598 nan 8.250 nan 0.000 0.484 18 S N 1.350 117.046 115.700 -0.006 0.000 3.319 18 S HA -0.209 4.261 4.470 -0.000 0.000 0.183 18 S C 1.080 175.672 174.600 -0.014 0.000 0.374 18 S CA 0.393 58.554 58.200 -0.065 0.000 1.366 18 S CB -2.265 60.819 63.200 -0.194 0.000 0.664 18 S HN 0.520 nan 8.310 nan 0.000 0.243 19 G N 0.557 109.359 108.800 0.004 0.000 2.485 19 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.320 19 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.320 19 G C 0.266 175.253 174.900 0.145 0.000 0.882 19 G CA 1.050 46.159 45.100 0.016 0.000 0.878 19 G HN 0.830 nan 8.290 nan 0.000 0.509 20 R N -1.595 118.929 120.500 0.039 0.000 2.873 20 R HA 0.715 5.054 4.340 -0.000 0.000 0.264 20 R C -0.074 176.088 176.300 -0.230 0.000 1.026 20 R CA -1.032 54.980 56.100 -0.146 0.000 1.002 20 R CB 1.303 31.353 30.300 -0.416 0.000 1.174 20 R HN 0.111 nan 8.270 nan 0.000 0.488 21 L N 3.009 124.062 121.223 -0.283 0.000 2.387 21 L HA 0.275 4.615 4.340 -0.000 0.000 0.259 21 L C 0.087 176.783 176.870 -0.290 0.000 1.050 21 L CA -0.406 54.279 54.840 -0.258 0.000 0.922 21 L CB 0.552 42.500 42.059 -0.186 0.000 1.280 21 L HN 0.701 nan 8.230 nan 0.000 0.449 22 Y N 0.164 120.344 120.300 -0.199 0.000 2.151 22 Y HA -0.294 4.256 4.550 -0.000 0.000 0.284 22 Y C 2.507 177.992 175.900 -0.692 0.000 1.166 22 Y CA 1.375 59.180 58.100 -0.491 0.000 1.163 22 Y CB -0.106 38.045 38.460 -0.514 0.000 0.974 22 Y HN 0.550 nan 8.280 nan 0.000 0.511 23 Q N -0.378 119.291 119.800 -0.218 0.000 2.181 23 Q HA -0.142 4.198 4.340 -0.000 0.000 0.205 23 Q C 2.499 178.491 176.000 -0.013 0.000 0.980 23 Q CA 1.391 57.134 55.803 -0.099 0.000 0.862 23 Q CB -0.634 28.107 28.738 0.006 0.000 0.905 23 Q HN 0.417 nan 8.270 nan 0.000 0.429 24 V N 0.961 120.871 119.914 -0.006 0.000 2.453 24 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 24 V C 2.062 178.310 176.094 0.256 0.000 1.048 24 V CA 1.457 63.823 62.300 0.110 0.000 1.049 24 V CB -0.371 31.518 31.823 0.109 0.000 0.672 24 V HN 0.358 nan 8.190 nan 0.000 0.457 25 E N -0.470 119.809 120.200 0.132 0.000 2.077 25 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 25 E C 2.215 179.065 176.600 0.416 0.000 0.989 25 E CA 1.504 58.041 56.400 0.228 0.000 0.800 25 E CB -0.202 29.566 29.700 0.114 0.000 0.746 25 E HN 0.627 nan 8.360 nan 0.000 0.452 26 Y N 0.407 120.836 120.300 0.215 0.000 2.352 26 Y HA -0.030 4.520 4.550 -0.000 0.000 0.292 26 Y C 2.332 178.318 175.900 0.143 0.000 1.136 26 Y CA 0.395 58.593 58.100 0.163 0.000 1.227 26 Y CB -1.096 37.443 38.460 0.132 0.000 0.991 26 Y HN 0.028 nan 8.280 nan 0.000 0.545 27 A N -0.279 122.709 122.820 0.279 0.000 1.902 27 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 27 A C 2.075 179.725 177.584 0.110 0.000 1.181 27 A CA 1.227 53.344 52.037 0.134 0.000 0.623 27 A CB -1.285 17.741 19.000 0.043 0.000 0.818 27 A HN 0.322 nan 8.150 nan 0.000 0.443 28 F N 0.002 120.018 119.950 0.110 0.000 2.126 28 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 28 F C 2.305 178.157 175.800 0.086 0.000 1.096 28 F CA 1.993 60.047 58.000 0.091 0.000 1.255 28 F CB -0.133 38.919 39.000 0.087 0.000 0.997 28 F HN 0.071 nan 8.300 nan 0.000 0.479 29 K N 0.484 121.070 120.400 0.309 0.000 2.074 29 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 29 K C 2.084 178.756 176.600 0.120 0.000 1.048 29 K CA 1.389 57.790 56.287 0.190 0.000 0.926 29 K CB -0.790 31.807 32.500 0.162 0.000 0.713 29 K HN 0.176 nan 8.250 nan 0.000 0.444 30 A N -0.143 122.741 122.820 0.107 0.000 2.121 30 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 30 A C 1.982 179.591 177.584 0.042 0.000 1.154 30 A CA 1.956 54.029 52.037 0.061 0.000 0.679 30 A CB -1.097 17.934 19.000 0.052 0.000 0.795 30 A HN 0.557 nan 8.150 nan 0.000 0.458 31 T N -2.150 112.431 114.554 0.046 0.000 2.977 31 T HA -0.100 4.250 4.350 -0.000 0.000 0.271 31 T C 1.237 175.945 174.700 0.014 0.000 1.105 31 T CA 1.451 63.564 62.100 0.021 0.000 1.116 31 T CB -0.435 68.444 68.868 0.018 0.000 0.878 31 T HN 0.402 nan 8.240 nan 0.000 0.509 32 N N 0.951 119.669 118.700 0.030 0.000 2.336 32 N HA 0.085 4.825 4.740 -0.000 0.000 0.189 32 N C 1.188 176.696 175.510 -0.005 0.000 1.113 32 N CA 0.061 53.117 53.050 0.010 0.000 0.858 32 N CB -0.192 38.311 38.487 0.028 0.000 0.970 32 N HN 0.547 nan 8.380 nan 0.000 0.471 33 Q N 0.897 120.700 119.800 0.004 0.000 2.590 33 Q HA -0.060 4.280 4.340 -0.000 0.000 0.194 33 Q C -0.318 175.676 176.000 -0.011 0.000 0.877 33 Q CA 0.707 56.512 55.803 0.004 0.000 1.091 33 Q CB -0.770 27.979 28.738 0.017 0.000 1.085 33 Q HN 0.336 nan 8.270 nan 0.000 0.602 34 N N -0.752 117.910 118.700 -0.063 0.000 3.560 34 N HA 0.016 4.756 4.740 -0.000 0.000 0.139 34 N C -1.586 173.888 175.510 -0.060 0.000 0.998 34 N CA -0.230 52.794 53.050 -0.043 0.000 2.848 34 N CB 0.298 38.773 38.487 -0.020 0.000 1.325 34 N HN -0.034 nan 8.380 nan 0.000 0.781 35 I N 1.115 121.623 120.570 -0.104 0.000 2.509 35 I HA 0.447 4.617 4.170 -0.000 0.000 0.293 35 I C -0.304 175.757 176.117 -0.093 0.000 1.020 35 I CA -0.528 60.700 61.300 -0.120 0.000 1.088 35 I CB 1.633 39.483 38.000 -0.249 0.000 1.267 35 I HN 0.158 nan 8.210 nan 0.000 0.430 36 N N 3.274 121.939 118.700 -0.058 0.000 2.443 36 N HA 0.661 5.401 4.740 -0.000 0.000 0.293 36 N C -0.602 174.873 175.510 -0.059 0.000 1.159 36 N CA -0.286 52.740 53.050 -0.040 0.000 0.904 36 N CB 2.515 41.002 38.487 0.000 0.000 1.214 36 N HN 0.699 nan 8.380 nan 0.000 0.513 37 S N -0.285 115.384 115.700 -0.052 0.000 2.570 37 S HA 0.756 5.226 4.470 -0.000 0.000 0.270 37 S C -1.336 173.235 174.600 -0.048 0.000 1.149 37 S CA -0.846 57.319 58.200 -0.059 0.000 0.837 37 S CB 1.556 64.719 63.200 -0.063 0.000 1.124 37 S HN 0.487 nan 8.310 nan 0.000 0.465 38 L N -1.133 120.063 121.223 -0.044 0.000 2.518 38 L HA 1.077 5.417 4.340 -0.000 0.000 0.257 38 L C -0.953 175.900 176.870 -0.028 0.000 0.980 38 L CA -0.831 53.987 54.840 -0.037 0.000 0.837 38 L CB 1.347 43.400 42.059 -0.009 0.000 1.410 38 L HN 1.286 nan 8.230 nan 0.000 0.410 39 A N 1.735 124.533 122.820 -0.037 0.000 2.414 39 A HA 0.953 5.273 4.320 -0.000 0.000 0.306 39 A C -0.787 176.790 177.584 -0.012 0.000 1.054 39 A CA -0.111 51.914 52.037 -0.020 0.000 0.724 39 A CB 1.834 20.814 19.000 -0.033 0.000 1.267 39 A HN 1.917 nan 8.150 nan 0.000 0.418 40 V N -0.633 119.281 119.914 0.001 0.000 3.040 40 V HA 0.776 4.896 4.120 -0.000 0.000 0.312 40 V C -0.582 175.492 176.094 -0.034 0.000 1.115 40 V CA -1.215 61.069 62.300 -0.027 0.000 0.998 40 V CB 1.848 33.642 31.823 -0.049 0.000 1.042 40 V HN 0.897 nan 8.190 nan 0.000 0.433 41 R N 1.337 121.803 120.500 -0.058 0.000 2.393 41 R HA 0.702 5.042 4.340 -0.000 0.000 0.310 41 R C 0.384 176.645 176.300 -0.065 0.000 0.968 41 R CA -0.087 55.992 56.100 -0.035 0.000 0.867 41 R CB 2.016 32.306 30.300 -0.017 0.000 1.124 41 R HN 1.117 nan 8.270 nan 0.000 0.450 42 G N 0.820 109.605 108.800 -0.024 0.000 2.531 42 G HA2 0.058 4.018 3.960 -0.000 0.000 0.281 42 G HA3 0.058 4.018 3.960 -0.000 0.000 0.281 42 G C 0.357 175.255 174.900 -0.003 0.000 1.382 42 G CA -0.431 44.656 45.100 -0.022 0.000 1.045 42 G HN 0.538 nan 8.290 nan 0.000 0.533 43 K N -0.842 119.564 120.400 0.010 0.000 2.097 43 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 43 K C 0.331 176.952 176.600 0.036 0.000 1.050 43 K CA 1.749 58.047 56.287 0.018 0.000 0.938 43 K CB 0.144 32.657 32.500 0.021 0.000 0.718 43 K HN 0.575 nan 8.250 nan 0.000 0.442 44 D N -0.827 119.607 120.400 0.057 0.000 3.118 44 D HA 0.088 4.728 4.640 -0.000 0.000 0.352 44 D C -0.519 175.838 176.300 0.094 0.000 1.498 44 D CA -0.654 53.389 54.000 0.071 0.000 0.759 44 D CB -0.872 39.972 40.800 0.073 0.000 1.251 44 D HN 0.224 nan 8.370 nan 0.000 0.504 45 C N -1.917 117.436 119.300 0.087 0.000 3.320 45 C HA 0.950 5.410 4.460 -0.000 0.000 0.335 45 C C -0.941 174.085 174.990 0.061 0.000 1.430 45 C CA -0.498 58.575 59.018 0.092 0.000 1.271 45 C CB 1.580 29.412 27.740 0.154 0.000 1.609 45 C HN 0.172 nan 8.230 nan 0.000 0.457 46 T N 0.981 115.561 114.554 0.043 0.000 2.952 46 T HA 0.691 5.041 4.350 -0.000 0.000 0.305 46 T C -1.040 173.669 174.700 0.015 0.000 1.064 46 T CA -0.361 61.761 62.100 0.036 0.000 1.008 46 T CB 1.661 70.562 68.868 0.055 0.000 1.078 46 T HN 0.915 nan 8.240 nan 0.000 0.459 47 V N 3.045 122.970 119.914 0.019 0.000 2.735 47 V HA 0.780 4.900 4.120 -0.000 0.000 0.310 47 V C -0.485 175.619 176.094 0.017 0.000 1.061 47 V CA -0.909 61.396 62.300 0.007 0.000 0.913 47 V CB 2.016 33.864 31.823 0.042 0.000 1.005 47 V HN 0.831 nan 8.190 nan 0.000 0.428 48 V N 2.497 122.417 119.914 0.010 0.000 2.531 48 V HA 0.753 4.873 4.120 -0.000 0.000 0.301 48 V C -0.890 175.194 176.094 -0.015 0.000 1.034 48 V CA -0.651 61.653 62.300 0.007 0.000 0.865 48 V CB 1.522 33.362 31.823 0.027 0.000 0.995 48 V HN 0.585 nan 8.190 nan 0.000 0.424 49 I N 3.676 124.229 120.570 -0.029 0.000 2.493 49 I HA 0.814 4.984 4.170 -0.000 0.000 0.298 49 I C 0.235 176.305 176.117 -0.080 0.000 0.998 49 I CA 0.238 61.500 61.300 -0.063 0.000 1.137 49 I CB 2.054 40.012 38.000 -0.070 0.000 1.310 49 I HN 0.939 nan 8.210 nan 0.000 0.445 50 S N 4.656 120.292 115.700 -0.107 0.000 2.546 50 S HA 0.475 4.945 4.470 -0.000 0.000 0.272 50 S C -1.048 173.467 174.600 -0.142 0.000 1.140 50 S CA -0.743 57.395 58.200 -0.103 0.000 0.920 50 S CB 0.944 64.109 63.200 -0.058 0.000 1.083 50 S HN 0.557 nan 8.310 nan 0.000 0.476 51 Q N 2.260 121.975 119.800 -0.143 0.000 2.421 51 Q HA 0.283 4.623 4.340 -0.000 0.000 0.255 51 Q C -0.502 175.454 176.000 -0.073 0.000 1.013 51 Q CA 0.228 55.950 55.803 -0.134 0.000 0.895 51 Q CB 0.657 29.362 28.738 -0.054 0.000 1.271 51 Q HN 0.500 nan 8.270 nan 0.000 0.460 52 K N 1.779 122.155 120.400 -0.039 0.000 2.471 52 K HA 0.312 4.632 4.320 -0.000 0.000 0.252 52 K C -1.454 175.165 176.600 0.031 0.000 0.938 52 K CA -0.513 55.779 56.287 0.009 0.000 0.796 52 K CB 0.903 33.406 32.500 0.005 0.000 1.161 52 K HN 0.352 nan 8.250 nan 0.000 0.425 53 K N 3.605 124.032 120.400 0.044 0.000 2.616 53 K HA 0.274 4.594 4.320 -0.000 0.000 0.241 53 K C -1.149 175.481 176.600 0.051 0.000 0.961 53 K CA -0.729 55.585 56.287 0.045 0.000 0.942 53 K CB 2.019 34.540 32.500 0.035 0.000 1.153 53 K HN 0.208 nan 8.250 nan 0.000 0.452 54 V N 4.621 124.560 119.914 0.043 0.000 2.204 54 V HA 0.110 4.230 4.120 -0.000 0.000 0.264 54 V C -0.965 175.146 176.094 0.029 0.000 1.106 54 V CA -1.069 61.253 62.300 0.037 0.000 0.947 54 V CB 0.354 32.195 31.823 0.030 0.000 1.164 54 V HN 0.691 nan 8.190 nan 0.000 0.461 55 P HA -0.087 nan 4.420 nan 0.000 0.216 55 P C 0.466 177.777 177.300 0.018 0.000 1.153 55 P CA 0.728 63.842 63.100 0.022 0.000 0.848 55 P CB 0.415 32.128 31.700 0.022 0.000 0.787 56 D N 0.616 121.027 120.400 0.018 0.000 2.455 56 D HA -0.011 4.629 4.640 -0.000 0.000 0.241 56 D C 1.050 177.357 176.300 0.012 0.000 1.138 56 D CA 0.227 54.235 54.000 0.014 0.000 0.877 56 D CB 0.966 41.775 40.800 0.014 0.000 1.187 56 D HN 0.066 nan 8.370 nan 0.000 0.451 57 K N 2.966 123.372 120.400 0.010 0.000 2.365 57 K HA 0.054 4.374 4.320 -0.000 0.000 0.197 57 K C 1.612 178.216 176.600 0.007 0.000 1.042 57 K CA 0.319 56.611 56.287 0.008 0.000 0.987 57 K CB 0.382 32.886 32.500 0.007 0.000 0.779 57 K HN 0.436 nan 8.250 nan 0.000 0.484 58 L N 1.133 122.360 121.223 0.006 0.000 2.554 58 L HA 0.081 4.421 4.340 -0.000 0.000 0.226 58 L C 0.832 177.704 176.870 0.004 0.000 1.137 58 L CA 0.078 54.920 54.840 0.004 0.000 0.863 58 L CB -0.150 41.911 42.059 0.004 0.000 0.985 58 L HN 0.087 nan 8.230 nan 0.000 0.451 59 L N 0.314 121.540 121.223 0.005 0.000 2.395 59 L HA 0.130 4.470 4.340 -0.000 0.000 0.269 59 L C 0.169 177.039 176.870 0.001 0.000 1.133 59 L CA -0.287 54.554 54.840 0.003 0.000 0.812 59 L CB 0.759 42.822 42.059 0.006 0.000 1.125 59 L HN -0.068 nan 8.230 nan 0.000 0.452 60 D N 3.710 124.108 120.400 -0.004 0.000 2.441 60 D HA 0.181 4.821 4.640 -0.000 0.000 0.221 60 D C -1.727 174.568 176.300 -0.009 0.000 1.156 60 D CA -2.115 51.882 54.000 -0.006 0.000 0.896 60 D CB 1.478 42.273 40.800 -0.009 0.000 1.028 60 D HN 0.146 nan 8.370 nan 0.000 0.509 61 P HA -0.200 nan 4.420 nan 0.000 0.218 61 P C 1.290 178.581 177.300 -0.015 0.000 1.150 61 P CA 1.727 64.824 63.100 -0.004 0.000 0.841 61 P CB 0.054 31.755 31.700 0.002 0.000 0.784 62 T N -4.883 109.661 114.554 -0.017 0.000 3.035 62 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 62 T C 1.395 176.071 174.700 -0.039 0.000 1.109 62 T CA 1.548 63.633 62.100 -0.025 0.000 1.119 62 T CB -1.352 67.505 68.868 -0.018 0.000 0.900 62 T HN 0.217 nan 8.240 nan 0.000 0.503 63 T N -0.595 113.935 114.554 -0.040 0.000 3.186 63 T HA 0.455 4.805 4.350 -0.000 0.000 0.257 63 T C 0.082 174.734 174.700 -0.081 0.000 1.029 63 T CA -0.554 61.513 62.100 -0.055 0.000 0.916 63 T CB -0.172 68.673 68.868 -0.039 0.000 1.041 63 T HN 0.173 nan 8.240 nan 0.000 0.562 64 V N 1.940 121.806 119.914 -0.080 0.000 2.313 64 V HA 0.719 4.839 4.120 -0.000 0.000 0.278 64 V C -0.236 175.779 176.094 -0.131 0.000 1.017 64 V CA -0.418 61.823 62.300 -0.100 0.000 0.823 64 V CB 0.816 32.623 31.823 -0.028 0.000 1.010 64 V HN 0.529 nan 8.190 nan 0.000 0.443 65 S N 3.689 119.223 115.700 -0.277 0.000 2.570 65 S HA 0.679 5.149 4.470 -0.000 0.000 0.270 65 S C -1.042 173.220 174.600 -0.564 0.000 1.149 65 S CA -0.319 57.705 58.200 -0.294 0.000 0.837 65 S CB 1.575 64.593 63.200 -0.304 0.000 1.124 65 S HN 0.508 nan 8.310 nan 0.000 0.465 66 Y N 1.685 121.814 120.300 -0.286 0.000 2.707 66 Y HA 0.532 5.082 4.550 -0.000 0.000 0.249 66 Y C -0.064 175.656 175.900 -0.300 0.000 1.166 66 Y CA -0.221 57.739 58.100 -0.233 0.000 1.184 66 Y CB 0.656 39.084 38.460 -0.052 0.000 1.240 66 Y HN 0.417 nan 8.280 nan 0.000 0.547 67 I N 0.754 121.090 120.570 -0.391 0.000 2.404 67 I HA 0.357 4.527 4.170 -0.000 0.000 0.293 67 I C -1.058 174.787 176.117 -0.453 0.000 0.992 67 I CA -0.619 60.556 61.300 -0.209 0.000 1.149 67 I CB 1.462 39.440 38.000 -0.036 0.000 1.315 67 I HN -0.118 nan 8.210 nan 0.000 0.446 68 F N 3.746 123.711 119.950 0.025 0.000 2.577 68 F HA 0.419 4.946 4.527 -0.000 0.000 0.318 68 F C -0.202 175.620 175.800 0.036 0.000 1.065 68 F CA -0.742 57.273 58.000 0.024 0.000 0.929 68 F CB 1.605 40.588 39.000 -0.029 0.000 1.237 68 F HN 0.260 nan 8.300 nan 0.000 0.468 69 C N 4.230 123.702 119.300 0.287 0.000 2.176 69 C HA 0.319 4.779 4.460 -0.000 0.000 0.329 69 C C 1.762 176.831 174.990 0.132 0.000 1.113 69 C CA -0.662 58.496 59.018 0.235 0.000 1.562 69 C CB -1.127 26.798 27.740 0.309 0.000 2.040 69 C HN 0.627 nan 8.230 nan 0.000 0.460 70 I N 2.189 122.783 120.570 0.040 0.000 2.353 70 I HA -0.027 4.143 4.170 -0.000 0.000 0.248 70 I C 1.481 177.620 176.117 0.036 0.000 1.119 70 I CA 1.360 62.684 61.300 0.040 0.000 1.417 70 I CB -1.016 37.009 38.000 0.041 0.000 1.078 70 I HN 0.750 nan 8.210 nan 0.000 0.421 71 S N -0.848 114.873 115.700 0.035 0.000 2.643 71 S HA 0.423 4.893 4.470 -0.000 0.000 0.270 71 S C 0.558 175.210 174.600 0.087 0.000 1.166 71 S CA -0.758 57.470 58.200 0.048 0.000 0.815 71 S CB 2.239 65.447 63.200 0.013 0.000 1.139 71 S HN 0.015 nan 8.310 nan 0.000 0.472 72 R N 0.772 121.326 120.500 0.088 0.000 2.154 72 R HA -0.101 4.239 4.340 -0.000 0.000 0.248 72 R C 1.875 178.260 176.300 0.142 0.000 1.155 72 R CA 3.023 59.192 56.100 0.115 0.000 0.979 72 R CB -1.148 29.206 30.300 0.089 0.000 0.869 72 R HN 0.906 nan 8.270 nan 0.000 0.452 73 T N -3.460 111.154 114.554 0.101 0.000 2.990 73 T HA 0.340 4.690 4.350 -0.000 0.000 0.249 73 T C 0.841 175.574 174.700 0.055 0.000 1.039 73 T CA -0.198 61.962 62.100 0.101 0.000 1.036 73 T CB 0.164 69.072 68.868 0.066 0.000 0.994 73 T HN 0.054 nan 8.240 nan 0.000 0.489 74 I N 2.093 122.651 120.570 -0.019 0.000 2.359 74 I HA 0.623 4.793 4.170 -0.000 0.000 0.294 74 I C 0.488 176.372 176.117 -0.388 0.000 0.987 74 I CA -1.045 60.180 61.300 -0.125 0.000 1.225 74 I CB 1.615 39.576 38.000 -0.065 0.000 1.366 74 I HN 0.270 nan 8.210 nan 0.000 0.466 75 G N 6.298 114.625 108.800 -0.788 0.000 2.448 75 G HA2 0.718 4.678 3.960 -0.000 0.000 0.324 75 G HA3 0.718 4.678 3.960 -0.000 0.000 0.324 75 G C -1.148 173.380 174.900 -0.619 0.000 1.203 75 G CA -0.607 43.559 45.100 -1.555 0.000 0.954 75 G HN 0.549 nan 8.290 nan 0.000 0.480 76 M N 2.838 122.205 119.600 -0.389 0.000 2.267 76 M HA 0.579 5.059 4.480 -0.000 0.000 0.289 76 M C -1.728 174.524 176.300 -0.081 0.000 1.043 76 M CA -0.871 54.246 55.300 -0.305 0.000 0.928 76 M CB 2.209 34.584 32.600 -0.375 0.000 1.613 76 M HN 0.468 nan 8.290 nan 0.000 0.450 77 V N 5.977 125.818 119.914 -0.122 0.000 2.513 77 V HA 0.757 4.877 4.120 -0.000 0.000 0.299 77 V C -1.322 174.769 176.094 -0.005 0.000 1.035 77 V CA -0.350 61.953 62.300 0.006 0.000 0.889 77 V CB 2.097 33.911 31.823 -0.014 0.000 0.988 77 V HN 0.726 nan 8.190 nan 0.000 0.440 78 V N 5.666 125.662 119.914 0.137 0.000 2.495 78 V HA 0.504 4.624 4.120 -0.000 0.000 0.298 78 V C -0.370 175.773 176.094 0.082 0.000 1.031 78 V CA -0.740 61.630 62.300 0.118 0.000 0.871 78 V CB 1.872 33.844 31.823 0.248 0.000 0.988 78 V HN 0.952 nan 8.190 nan 0.000 0.432 79 N N 3.210 121.911 118.700 0.003 0.000 2.546 79 N HA 0.731 5.471 4.740 -0.000 0.000 0.238 79 N C 0.099 175.595 175.510 -0.024 0.000 0.984 79 N CA 0.277 53.296 53.050 -0.051 0.000 0.935 79 N CB 1.536 39.996 38.487 -0.045 0.000 1.122 79 N HN 1.136 nan 8.380 nan 0.000 0.510 80 G N 1.794 110.580 108.800 -0.024 0.000 2.336 80 G HA2 0.104 4.064 3.960 -0.000 0.000 0.300 80 G HA3 0.104 4.064 3.960 -0.000 0.000 0.300 80 G C -3.202 171.765 174.900 0.111 0.000 1.375 80 G CA -0.999 44.116 45.100 0.025 0.000 0.885 80 G HN 0.149 nan 8.290 nan 0.000 0.599 81 P HA 0.145 nan 4.420 nan 0.000 0.266 81 P C 1.027 178.450 177.300 0.205 0.000 1.186 81 P CA -0.272 62.913 63.100 0.143 0.000 0.767 81 P CB 0.702 32.446 31.700 0.073 0.000 0.820 82 I N 6.093 126.796 120.570 0.222 0.000 2.315 82 I HA -0.085 4.085 4.170 -0.000 0.000 0.248 82 I C -0.905 175.248 176.117 0.060 0.000 1.117 82 I CA 1.263 62.637 61.300 0.123 0.000 1.404 82 I CB -1.184 36.803 38.000 -0.022 0.000 1.071 82 I HN 0.422 nan 8.210 nan 0.000 0.419 83 P HA -0.110 nan 4.420 nan 0.000 0.219 83 P C 0.879 178.174 177.300 -0.010 0.000 1.150 83 P CA 1.439 64.544 63.100 0.008 0.000 0.814 83 P CB -0.025 31.676 31.700 0.002 0.000 0.787 84 D N -0.048 120.352 120.400 0.000 0.000 2.194 84 D HA -0.004 4.636 4.640 -0.000 0.000 0.204 84 D C 2.189 178.469 176.300 -0.033 0.000 0.964 84 D CA 1.174 55.160 54.000 -0.024 0.000 0.846 84 D CB -0.684 40.106 40.800 -0.017 0.000 0.962 84 D HN 0.055 nan 8.370 nan 0.000 0.490 85 A N 0.839 123.666 122.820 0.012 0.000 1.877 85 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 85 A C 2.143 179.601 177.584 -0.211 0.000 1.186 85 A CA 1.241 53.273 52.037 -0.008 0.000 0.620 85 A CB -0.392 18.732 19.000 0.207 0.000 0.822 85 A HN 0.107 nan 8.150 nan 0.000 0.443 86 R N -0.675 119.751 120.500 -0.123 0.000 2.115 86 R HA -0.125 4.215 4.340 -0.000 0.000 0.230 86 R C 2.192 178.375 176.300 -0.195 0.000 1.111 86 R CA 1.395 57.377 56.100 -0.195 0.000 0.976 86 R CB -0.456 29.828 30.300 -0.025 0.000 0.870 86 R HN 0.828 nan 8.270 nan 0.000 0.445 87 N N 0.664 119.287 118.700 -0.127 0.000 2.058 87 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 87 N C 1.823 177.262 175.510 -0.119 0.000 1.037 87 N CA 1.358 54.346 53.050 -0.102 0.000 0.848 87 N CB -0.069 38.368 38.487 -0.083 0.000 1.021 87 N HN 0.178 nan 8.380 nan 0.000 0.422 88 A N 0.447 123.189 122.820 -0.131 0.000 1.933 88 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 88 A C 2.345 179.824 177.584 -0.175 0.000 1.175 88 A CA 1.741 53.714 52.037 -0.107 0.000 0.628 88 A CB -1.121 17.828 19.000 -0.084 0.000 0.814 88 A HN 0.552 nan 8.150 nan 0.000 0.444 89 A N -0.399 122.191 122.820 -0.383 0.000 1.855 89 A HA -0.005 4.315 4.320 -0.000 0.000 0.215 89 A C 2.115 179.556 177.584 -0.238 0.000 1.191 89 A CA 1.690 53.426 52.037 -0.501 0.000 0.613 89 A CB -0.719 17.555 19.000 -1.210 0.000 0.829 89 A HN 0.701 nan 8.150 nan 0.000 0.442 90 L N -0.201 120.907 121.223 -0.192 0.000 2.013 90 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 90 L C 2.392 179.225 176.870 -0.062 0.000 1.073 90 L CA 2.627 57.410 54.840 -0.095 0.000 0.753 90 L CB -0.763 41.252 42.059 -0.073 0.000 0.890 90 L HN 0.397 nan 8.230 nan 0.000 0.432 91 R N 0.184 120.649 120.500 -0.058 0.000 2.080 91 R HA -0.094 4.246 4.340 -0.000 0.000 0.236 91 R C 2.190 178.474 176.300 -0.026 0.000 1.137 91 R CA 1.944 58.026 56.100 -0.029 0.000 0.943 91 R CB -1.205 29.089 30.300 -0.011 0.000 0.846 91 R HN 0.508 nan 8.270 nan 0.000 0.431 92 A N 0.677 123.483 122.820 -0.023 0.000 1.908 92 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 92 A C 2.074 179.644 177.584 -0.023 0.000 1.181 92 A CA 1.950 53.979 52.037 -0.012 0.000 0.627 92 A CB -0.479 18.574 19.000 0.089 0.000 0.818 92 A HN 0.426 nan 8.150 nan 0.000 0.445 93 K N -0.430 119.959 120.400 -0.018 0.000 2.057 93 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 93 K C 2.351 178.946 176.600 -0.007 0.000 1.049 93 K CA 1.142 57.425 56.287 -0.008 0.000 0.931 93 K CB -0.338 32.160 32.500 -0.004 0.000 0.714 93 K HN 0.456 nan 8.250 nan 0.000 0.440 94 A N 1.785 124.598 122.820 -0.013 0.000 1.877 94 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 94 A C 1.970 179.556 177.584 0.003 0.000 1.186 94 A CA 1.459 53.491 52.037 -0.008 0.000 0.620 94 A CB -0.346 18.647 19.000 -0.012 0.000 0.822 94 A HN 0.183 nan 8.150 nan 0.000 0.443 95 E N -0.016 120.181 120.200 -0.005 0.000 2.085 95 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 95 E C 2.303 178.921 176.600 0.029 0.000 0.994 95 E CA 1.320 57.724 56.400 0.007 0.000 0.801 95 E CB -0.544 29.132 29.700 -0.039 0.000 0.743 95 E HN 0.598 nan 8.360 nan 0.000 0.453 96 A N 1.381 124.193 122.820 -0.014 0.000 1.898 96 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 96 A C 2.418 180.034 177.584 0.053 0.000 1.181 96 A CA 1.775 53.799 52.037 -0.022 0.000 0.620 96 A CB -0.456 18.509 19.000 -0.058 0.000 0.819 96 A HN 0.266 nan 8.150 nan 0.000 0.442 97 A N -0.299 122.548 122.820 0.046 0.000 1.855 97 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 97 A C 2.055 179.697 177.584 0.097 0.000 1.191 97 A CA 1.741 53.812 52.037 0.058 0.000 0.613 97 A CB -0.618 18.395 19.000 0.021 0.000 0.829 97 A HN 0.629 nan 8.150 nan 0.000 0.442 98 E N -1.282 118.969 120.200 0.085 0.000 2.085 98 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 98 E C 1.803 178.486 176.600 0.137 0.000 0.994 98 E CA 1.511 57.972 56.400 0.101 0.000 0.801 98 E CB -0.273 29.467 29.700 0.066 0.000 0.743 98 E HN 0.572 nan 8.360 nan 0.000 0.453 99 F N 1.711 121.668 119.950 0.012 0.000 2.126 99 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 99 F C 2.465 178.257 175.800 -0.014 0.000 1.096 99 F CA 1.917 59.943 58.000 0.043 0.000 1.255 99 F CB -0.293 38.702 39.000 -0.008 0.000 0.997 99 F HN -0.053 nan 8.300 nan 0.000 0.479 100 R N -0.293 120.393 120.500 0.310 0.000 2.081 100 R HA -0.254 4.086 4.340 -0.000 0.000 0.235 100 R C 2.186 178.525 176.300 0.065 0.000 1.131 100 R CA 2.188 58.397 56.100 0.182 0.000 0.960 100 R CB -1.749 28.642 30.300 0.152 0.000 0.856 100 R HN 0.483 nan 8.270 nan 0.000 0.436 101 Y N 1.027 121.296 120.300 -0.053 0.000 2.145 101 Y HA -0.148 4.402 4.550 -0.000 0.000 0.286 101 Y C 1.613 177.394 175.900 -0.198 0.000 1.145 101 Y CA 2.139 60.181 58.100 -0.097 0.000 1.148 101 Y CB -0.067 38.342 38.460 -0.086 0.000 0.981 101 Y HN 0.071 nan 8.280 nan 0.000 0.507 102 K N -1.427 118.692 120.400 -0.469 0.000 2.103 102 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 102 K C 1.234 177.289 176.600 -0.907 0.000 1.052 102 K CA 1.575 57.366 56.287 -0.828 0.000 0.945 102 K CB -0.220 31.662 32.500 -1.030 0.000 0.722 102 K HN 0.345 nan 8.250 nan 0.000 0.443 103 Y N -0.687 119.364 120.300 -0.415 0.000 2.458 103 Y HA 0.239 4.789 4.550 -0.000 0.000 0.256 103 Y C 1.341 177.203 175.900 -0.063 0.000 1.159 103 Y CA 0.055 57.952 58.100 -0.339 0.000 1.261 103 Y CB 0.758 38.785 38.460 -0.721 0.000 1.119 103 Y HN 0.216 nan 8.280 nan 0.000 0.524 104 G N 0.218 109.023 108.800 0.009 0.000 2.162 104 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 104 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 104 G C -0.148 174.918 174.900 0.278 0.000 0.976 104 G CA 0.649 45.817 45.100 0.115 0.000 0.655 104 G HN 0.576 nan 8.290 nan 0.000 0.533 105 Y N -1.644 118.753 120.300 0.162 0.000 2.597 105 Y HA 0.665 5.215 4.550 -0.000 0.000 0.340 105 Y C -0.591 175.488 175.900 0.299 0.000 1.097 105 Y CA -1.790 56.426 58.100 0.193 0.000 1.037 105 Y CB 0.748 39.307 38.460 0.166 0.000 1.305 105 Y HN -0.030 nan 8.280 nan 0.000 0.463 106 D N 3.524 124.050 120.400 0.211 0.000 2.487 106 D HA 0.017 4.657 4.640 -0.000 0.000 0.243 106 D C -0.057 176.149 176.300 -0.157 0.000 1.154 106 D CA 0.570 54.605 54.000 0.059 0.000 0.876 106 D CB 0.882 41.726 40.800 0.073 0.000 1.161 106 D HN 0.818 nan 8.370 nan 0.000 0.478 107 M N 3.973 123.320 119.600 -0.421 0.000 2.269 107 M HA 0.121 4.601 4.480 -0.000 0.000 0.350 107 M C -2.354 173.596 176.300 -0.582 0.000 1.429 107 M CA -0.698 53.938 55.300 -1.106 0.000 1.063 107 M CB 0.617 32.529 32.600 -1.147 0.000 1.841 107 M HN 0.012 nan 8.290 nan 0.000 0.455 108 P HA 0.071 nan 4.420 nan 0.000 0.275 108 P C 0.181 177.282 177.300 -0.331 0.000 1.228 108 P CA -0.535 62.399 63.100 -0.277 0.000 0.786 108 P CB 0.764 32.355 31.700 -0.183 0.000 0.927 109 C N 2.646 121.813 119.300 -0.222 0.000 2.398 109 C HA -0.178 4.282 4.460 -0.000 0.000 0.276 109 C C 2.217 176.972 174.990 -0.391 0.000 1.222 109 C CA 1.954 60.846 59.018 -0.210 0.000 1.746 109 C CB -1.627 26.112 27.740 -0.002 0.000 2.039 109 C HN 0.705 nan 8.230 nan 0.000 0.470 110 D N 0.504 120.556 120.400 -0.580 0.000 2.178 110 D HA -0.115 4.525 4.640 -0.000 0.000 0.202 110 D C 2.094 178.051 176.300 -0.572 0.000 0.974 110 D CA 1.642 55.060 54.000 -0.970 0.000 0.841 110 D CB -0.687 39.397 40.800 -1.194 0.000 0.953 110 D HN 0.471 nan 8.370 nan 0.000 0.478 111 V N 0.995 120.632 119.914 -0.463 0.000 2.379 111 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 111 V C 2.577 178.381 176.094 -0.483 0.000 1.044 111 V CA 1.032 63.087 62.300 -0.408 0.000 1.036 111 V CB -0.582 31.013 31.823 -0.380 0.000 0.664 111 V HN 0.144 nan 8.190 nan 0.000 0.453 112 L N 1.210 122.099 121.223 -0.558 0.000 2.083 112 L HA -0.040 4.300 4.340 -0.000 0.000 0.209 112 L C 2.394 178.780 176.870 -0.807 0.000 1.083 112 L CA 2.282 56.748 54.840 -0.623 0.000 0.752 112 L CB -1.009 40.659 42.059 -0.651 0.000 0.899 112 L HN 0.202 nan 8.230 nan 0.000 0.433 113 A N -0.280 122.028 122.820 -0.853 0.000 1.877 113 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 113 A C 2.469 179.556 177.584 -0.828 0.000 1.186 113 A CA 1.970 53.542 52.037 -0.775 0.000 0.620 113 A CB -0.674 18.151 19.000 -0.292 0.000 0.822 113 A HN 0.526 nan 8.150 nan 0.000 0.443 114 K N -0.625 119.175 120.400 -1.001 0.000 2.032 114 K HA -0.258 4.062 4.320 -0.000 0.000 0.209 114 K C 2.300 178.575 176.600 -0.541 0.000 1.048 114 K CA 1.846 57.518 56.287 -1.024 0.000 0.927 114 K CB -0.191 31.938 32.500 -0.620 0.000 0.712 114 K HN 0.270 nan 8.250 nan 0.000 0.441 115 R N 0.598 120.849 120.500 -0.414 0.000 2.091 115 R HA -0.082 4.258 4.340 -0.000 0.000 0.238 115 R C 2.132 178.284 176.300 -0.246 0.000 1.136 115 R CA 1.896 57.834 56.100 -0.271 0.000 0.959 115 R CB -0.365 29.802 30.300 -0.222 0.000 0.856 115 R HN 0.270 nan 8.270 nan 0.000 0.437 116 M N -0.222 119.206 119.600 -0.287 0.000 2.200 116 M HA 0.090 4.570 4.480 -0.000 0.000 0.265 116 M C 2.242 178.452 176.300 -0.149 0.000 1.066 116 M CA 1.625 56.823 55.300 -0.169 0.000 1.127 116 M CB -1.197 31.344 32.600 -0.098 0.000 1.379 116 M HN 0.321 nan 8.290 nan 0.000 0.420 117 A N 0.918 123.609 122.820 -0.214 0.000 1.902 117 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 117 A C 2.031 179.530 177.584 -0.143 0.000 1.181 117 A CA 2.063 54.014 52.037 -0.143 0.000 0.623 117 A CB -1.182 17.689 19.000 -0.215 0.000 0.818 117 A HN 0.631 nan 8.150 nan 0.000 0.443 118 N N -0.606 117.984 118.700 -0.184 0.000 2.166 118 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 118 N C 1.478 176.857 175.510 -0.218 0.000 1.019 118 N CA 0.985 53.940 53.050 -0.157 0.000 0.856 118 N CB -0.163 38.240 38.487 -0.140 0.000 0.993 118 N HN 0.255 nan 8.380 nan 0.000 0.426 119 L N 0.930 122.004 121.223 -0.250 0.000 2.046 119 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 119 L C 2.283 178.666 176.870 -0.811 0.000 1.077 119 L CA 1.521 56.126 54.840 -0.392 0.000 0.747 119 L CB -0.937 40.992 42.059 -0.217 0.000 0.896 119 L HN 0.044 nan 8.230 nan 0.000 0.432 120 S N -1.184 114.221 115.700 -0.491 0.000 2.368 120 S HA -0.203 4.267 4.470 -0.000 0.000 0.224 120 S C 1.839 176.243 174.600 -0.327 0.000 1.029 120 S CA 0.806 58.764 58.200 -0.403 0.000 0.988 120 S CB -0.225 62.936 63.200 -0.065 0.000 0.838 120 S HN 0.472 nan 8.310 nan 0.000 0.462 121 Q N 1.212 120.884 119.800 -0.213 0.000 2.152 121 Q HA -0.156 4.184 4.340 -0.000 0.000 0.206 121 Q C 1.983 177.890 176.000 -0.156 0.000 0.985 121 Q CA 1.463 57.196 55.803 -0.115 0.000 0.863 121 Q CB -0.457 28.242 28.738 -0.066 0.000 0.904 121 Q HN 0.570 nan 8.270 nan 0.000 0.422 122 I N 0.108 120.508 120.570 -0.283 0.000 2.179 122 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 122 I C 1.895 177.940 176.117 -0.119 0.000 1.088 122 I CA 1.169 62.338 61.300 -0.218 0.000 1.357 122 I CB -0.538 37.301 38.000 -0.267 0.000 1.051 122 I HN 0.162 nan 8.210 nan 0.000 0.409 123 Y N 0.392 120.655 120.300 -0.061 0.000 2.465 123 Y HA -0.177 4.373 4.550 -0.000 0.000 0.289 123 Y C 2.744 178.602 175.900 -0.071 0.000 1.150 123 Y CA 0.803 58.849 58.100 -0.091 0.000 1.293 123 Y CB -1.877 36.525 38.460 -0.097 0.000 0.977 123 Y HN 0.123 nan 8.280 nan 0.000 0.556 124 T N -0.872 113.705 114.554 0.039 0.000 2.985 124 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 124 T C 1.843 176.509 174.700 -0.055 0.000 1.076 124 T CA 1.281 63.375 62.100 -0.009 0.000 1.135 124 T CB 0.045 68.903 68.868 -0.017 0.000 0.890 124 T HN 0.424 nan 8.240 nan 0.000 0.480 125 Q N -0.324 119.455 119.800 -0.035 0.000 2.423 125 Q HA 0.186 4.526 4.340 -0.000 0.000 0.231 125 Q C 0.389 176.394 176.000 0.008 0.000 0.894 125 Q CA 0.005 55.786 55.803 -0.036 0.000 0.938 125 Q CB 0.615 29.342 28.738 -0.017 0.000 1.079 125 Q HN 0.220 nan 8.270 nan 0.000 0.552 126 R N -0.035 120.493 120.500 0.047 0.000 2.297 126 R HA 0.336 4.676 4.340 -0.000 0.000 0.308 126 R C 0.467 176.829 176.300 0.104 0.000 1.029 126 R CA 0.278 56.445 56.100 0.111 0.000 0.929 126 R CB 1.369 31.777 30.300 0.180 0.000 1.046 126 R HN 0.176 nan 8.270 nan 0.000 0.461 127 A N 3.572 126.474 122.820 0.138 0.000 1.933 127 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 127 A C 1.739 179.410 177.584 0.144 0.000 1.175 127 A CA 1.205 53.311 52.037 0.115 0.000 0.628 127 A CB -0.531 18.529 19.000 0.098 0.000 0.814 127 A HN 0.912 nan 8.150 nan 0.000 0.444 128 Y N -2.862 117.445 120.300 0.012 0.000 2.516 128 Y HA 0.370 4.920 4.550 -0.000 0.000 0.291 128 Y C 0.628 176.523 175.900 -0.009 0.000 1.131 128 Y CA -0.294 57.806 58.100 0.000 0.000 1.281 128 Y CB -0.029 38.430 38.460 -0.002 0.000 1.013 128 Y HN 0.045 nan 8.280 nan 0.000 0.554 129 M N 3.599 122.866 119.600 -0.555 0.000 2.157 129 M HA 0.270 4.750 4.480 -0.000 0.000 0.354 129 M C -0.141 176.011 176.300 -0.246 0.000 1.170 129 M CA -0.568 54.413 55.300 -0.531 0.000 1.060 129 M CB 1.271 33.612 32.600 -0.431 0.000 1.615 129 M HN 0.407 nan 8.290 nan 0.000 0.460 130 R N 3.558 123.903 120.500 -0.260 0.000 2.457 130 R HA 0.714 5.054 4.340 -0.000 0.000 0.284 130 R C -2.728 173.471 176.300 -0.168 0.000 1.024 130 R CA -1.379 54.633 56.100 -0.145 0.000 1.025 130 R CB -0.003 30.230 30.300 -0.111 0.000 1.063 130 R HN 0.258 nan 8.270 nan 0.000 0.493 131 P HA 0.051 nan 4.420 nan 0.000 0.272 131 P C -0.797 176.471 177.300 -0.053 0.000 1.240 131 P CA -0.318 62.797 63.100 0.025 0.000 0.791 131 P CB 0.529 32.259 31.700 0.051 0.000 0.978 132 L N 0.960 122.169 121.223 -0.023 0.000 2.292 132 L HA 0.384 4.724 4.340 -0.000 0.000 0.284 132 L C 1.427 178.270 176.870 -0.045 0.000 1.065 132 L CA -0.366 54.443 54.840 -0.052 0.000 0.806 132 L CB 0.809 42.850 42.059 -0.030 0.000 1.175 132 L HN 0.500 nan 8.230 nan 0.000 0.431 133 G N 3.652 112.430 108.800 -0.037 0.000 3.284 133 G HA2 0.386 4.346 3.960 -0.000 0.000 0.251 133 G HA3 0.386 4.346 3.960 -0.000 0.000 0.251 133 G C -0.171 174.705 174.900 -0.040 0.000 0.913 133 G CA 0.007 45.087 45.100 -0.035 0.000 1.947 133 G HN 0.404 nan 8.290 nan 0.000 0.635 134 V N -1.867 118.005 119.914 -0.070 0.000 3.147 134 V HA 0.711 4.831 4.120 -0.000 0.000 0.306 134 V C -0.730 175.316 176.094 -0.080 0.000 1.209 134 V CA -1.573 60.697 62.300 -0.050 0.000 1.023 134 V CB 2.117 33.932 31.823 -0.014 0.000 1.059 134 V HN 0.095 nan 8.190 nan 0.000 0.435 135 I N 2.844 123.384 120.570 -0.049 0.000 2.436 135 I HA 0.523 4.693 4.170 -0.000 0.000 0.289 135 I C -0.939 175.156 176.117 -0.036 0.000 1.010 135 I CA -0.603 60.680 61.300 -0.028 0.000 1.098 135 I CB 1.944 39.946 38.000 0.004 0.000 1.266 135 I HN 0.486 nan 8.210 nan 0.000 0.434 136 L N 5.762 126.963 121.223 -0.037 0.000 2.296 136 L HA 0.495 4.835 4.340 -0.000 0.000 0.286 136 L C -0.276 176.452 176.870 -0.236 0.000 1.023 136 L CA -0.438 54.278 54.840 -0.207 0.000 0.812 136 L CB 1.607 43.516 42.059 -0.251 0.000 1.223 136 L HN 0.498 nan 8.230 nan 0.000 0.421 137 T N 3.187 117.545 114.554 -0.327 0.000 2.770 137 T HA 0.508 4.858 4.350 -0.000 0.000 0.297 137 T C -0.437 174.071 174.700 -0.321 0.000 0.997 137 T CA -0.225 61.762 62.100 -0.188 0.000 0.949 137 T CB 0.096 68.895 68.868 -0.115 0.000 0.941 137 T HN 0.095 nan 8.240 nan 0.000 0.457 138 F N 3.079 123.059 119.950 0.051 0.000 2.404 138 F HA 0.617 5.144 4.527 -0.000 0.000 0.339 138 F C 0.535 176.354 175.800 0.031 0.000 1.105 138 F CA -0.846 57.158 58.000 0.007 0.000 1.087 138 F CB 1.271 40.281 39.000 0.017 0.000 1.143 138 F HN 0.304 nan 8.300 nan 0.000 0.491 139 V N 0.054 120.025 119.914 0.094 0.000 3.007 139 V HA 0.981 5.101 4.120 -0.000 0.000 0.311 139 V C -0.635 175.475 176.094 0.026 0.000 1.120 139 V CA -0.593 61.748 62.300 0.070 0.000 0.980 139 V CB 1.484 33.325 31.823 0.030 0.000 1.033 139 V HN 0.984 nan 8.190 nan 0.000 0.429 140 S N 1.278 117.025 115.700 0.078 0.000 2.655 140 S HA 0.604 5.074 4.470 -0.000 0.000 0.263 140 S C -1.428 173.226 174.600 0.090 0.000 1.091 140 S CA -0.170 58.076 58.200 0.076 0.000 0.865 140 S CB 1.287 64.515 63.200 0.048 0.000 1.146 140 S HN 1.779 nan 8.310 nan 0.000 0.482 141 V N 1.951 121.915 119.914 0.084 0.000 2.266 141 V HA 0.414 4.534 4.120 -0.000 0.000 0.266 141 V C -0.294 175.843 176.094 0.072 0.000 1.036 141 V CA -0.372 61.976 62.300 0.080 0.000 0.828 141 V CB 0.038 31.910 31.823 0.082 0.000 1.081 141 V HN 0.929 nan 8.190 nan 0.000 0.449 142 D N 2.524 122.966 120.400 0.070 0.000 2.506 142 D HA -0.039 4.601 4.640 -0.000 0.000 0.234 142 D C 1.425 177.758 176.300 0.054 0.000 1.143 142 D CA 0.203 54.236 54.000 0.055 0.000 0.871 142 D CB 0.940 41.772 40.800 0.053 0.000 1.190 142 D HN 0.783 nan 8.370 nan 0.000 0.459 143 E N 3.826 124.058 120.200 0.053 0.000 2.482 143 E HA -0.088 4.262 4.350 -0.000 0.000 0.200 143 E C 1.387 178.008 176.600 0.036 0.000 1.147 143 E CA 0.011 56.441 56.400 0.049 0.000 0.912 143 E CB -0.495 29.238 29.700 0.056 0.000 0.938 143 E HN 0.598 nan 8.360 nan 0.000 0.519 144 L N 0.583 121.833 121.223 0.045 0.000 2.688 144 L HA -0.366 3.974 4.340 -0.000 0.000 0.219 144 L C 1.396 178.306 176.870 0.068 0.000 1.147 144 L CA 1.227 56.104 54.840 0.062 0.000 0.802 144 L CB -2.067 40.047 42.059 0.091 0.000 0.897 144 L HN 0.650 nan 8.230 nan 0.000 0.446 145 G N -1.212 107.625 108.800 0.062 0.000 2.645 145 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.239 145 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.239 145 G C -2.433 172.512 174.900 0.076 0.000 1.331 145 G CA -0.533 44.604 45.100 0.062 0.000 0.890 145 G HN 0.165 nan 8.290 nan 0.000 0.572 146 P HA 0.318 nan 4.420 nan 0.000 0.260 146 P C -0.338 177.015 177.300 0.088 0.000 1.172 146 P CA 0.846 63.989 63.100 0.070 0.000 0.760 146 P CB 0.626 32.355 31.700 0.049 0.000 0.773 147 S N 2.937 118.707 115.700 0.116 0.000 2.541 147 S HA 0.643 5.113 4.470 -0.000 0.000 0.280 147 S C -0.508 174.188 174.600 0.161 0.000 1.112 147 S CA -0.559 57.745 58.200 0.174 0.000 0.925 147 S CB 1.077 64.482 63.200 0.341 0.000 1.067 147 S HN 0.230 nan 8.310 nan 0.000 0.479 148 I N 2.803 123.399 120.570 0.043 0.000 2.478 148 I HA 0.446 4.616 4.170 -0.000 0.000 0.287 148 I C -1.726 174.333 176.117 -0.097 0.000 1.042 148 I CA -0.558 60.775 61.300 0.054 0.000 1.067 148 I CB 1.445 39.462 38.000 0.028 0.000 1.233 148 I HN 0.586 nan 8.210 nan 0.000 0.431 149 Y N 4.841 125.303 120.300 0.270 0.000 2.386 149 Y HA 0.491 5.041 4.550 -0.000 0.000 0.334 149 Y C -0.292 175.853 175.900 0.410 0.000 1.002 149 Y CA -0.755 57.554 58.100 0.349 0.000 1.068 149 Y CB 2.393 41.033 38.460 0.301 0.000 1.203 149 Y HN 0.405 nan 8.280 nan 0.000 0.443 150 K N 1.884 122.611 120.400 0.544 0.000 2.378 150 K HA 0.714 5.034 4.320 -0.000 0.000 0.252 150 K C -0.913 175.955 176.600 0.447 0.000 0.931 150 K CA -0.559 55.977 56.287 0.415 0.000 0.794 150 K CB 1.570 34.219 32.500 0.248 0.000 1.181 150 K HN 0.738 nan 8.250 nan 0.000 0.425 151 T N -0.123 114.648 114.554 0.362 0.000 2.908 151 T HA 0.583 4.933 4.350 -0.000 0.000 0.290 151 T C -0.873 173.958 174.700 0.219 0.000 1.034 151 T CA -0.770 61.523 62.100 0.321 0.000 1.010 151 T CB 1.528 70.559 68.868 0.271 0.000 1.068 151 T HN 0.654 nan 8.240 nan 0.000 0.481 152 D N 0.352 120.875 120.400 0.206 0.000 2.566 152 D HA 0.511 5.151 4.640 -0.000 0.000 0.254 152 D C -2.413 173.830 176.300 -0.094 0.000 1.090 152 D CA -2.257 51.755 54.000 0.019 0.000 1.034 152 D CB 0.536 41.413 40.800 0.128 0.000 1.434 152 D HN 0.230 nan 8.370 nan 0.000 0.509 153 P HA -0.005 nan 4.420 nan 0.000 0.229 153 P C 0.660 177.934 177.300 -0.045 0.000 1.150 153 P CA 1.385 64.331 63.100 -0.257 0.000 0.765 153 P CB 0.059 31.478 31.700 -0.468 0.000 0.783 154 A N -1.241 121.634 122.820 0.091 0.000 2.238 154 A HA 0.478 4.798 4.320 -0.000 0.000 0.210 154 A C 1.730 179.422 177.584 0.181 0.000 1.179 154 A CA 0.736 52.913 52.037 0.233 0.000 0.827 154 A CB -0.849 18.399 19.000 0.414 0.000 0.856 154 A HN 0.230 nan 8.150 nan 0.000 0.488 155 G N -2.109 106.784 108.800 0.155 0.000 2.157 155 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.248 155 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.248 155 G C 0.063 175.095 174.900 0.220 0.000 0.979 155 G CA 0.347 45.518 45.100 0.118 0.000 0.650 155 G HN 0.882 nan 8.290 nan 0.000 0.529 156 Y N 0.802 121.209 120.300 0.179 0.000 2.316 156 Y HA 0.638 5.188 4.550 -0.000 0.000 0.324 156 Y C 0.102 176.195 175.900 0.322 0.000 1.267 156 Y CA -0.326 57.906 58.100 0.220 0.000 1.311 156 Y CB 0.770 39.347 38.460 0.195 0.000 1.267 156 Y HN 0.887 nan 8.280 nan 0.000 0.516 157 Y N 3.134 123.006 120.300 -0.713 0.000 2.662 157 Y HA 0.632 5.182 4.550 -0.000 0.000 0.334 157 Y C -2.322 173.238 175.900 -0.568 0.000 1.185 157 Y CA -1.353 56.518 58.100 -0.382 0.000 1.074 157 Y CB 0.597 39.013 38.460 -0.073 0.000 1.330 157 Y HN 0.757 nan 8.280 nan 0.000 0.458 158 V N 1.201 120.792 119.914 -0.537 0.000 3.300 158 V HA 0.864 4.984 4.120 -0.000 0.000 0.289 158 V C -0.629 175.204 176.094 -0.436 0.000 1.533 158 V CA -0.161 61.740 62.300 -0.664 0.000 1.059 158 V CB 2.046 33.483 31.823 -0.642 0.000 1.161 158 V HN 1.588 nan 8.190 nan 0.000 0.462 159 G N 1.330 109.780 108.800 -0.583 0.000 2.412 159 G HA2 0.668 4.628 3.960 -0.000 0.000 0.318 159 G HA3 0.668 4.628 3.960 -0.000 0.000 0.318 159 G C -1.819 172.684 174.900 -0.662 0.000 1.146 159 G CA -0.225 44.339 45.100 -0.894 0.000 0.882 159 G HN 0.640 nan 8.290 nan 0.000 0.501 160 Y N -0.748 119.337 120.300 -0.358 0.000 2.576 160 Y HA 0.384 4.934 4.550 -0.000 0.000 0.346 160 Y C 1.296 177.113 175.900 -0.137 0.000 1.018 160 Y CA -1.017 56.980 58.100 -0.172 0.000 1.050 160 Y CB 2.610 41.010 38.460 -0.100 0.000 1.280 160 Y HN 0.502 nan 8.280 nan 0.000 0.474 161 K N 1.210 121.670 120.400 0.099 0.000 2.167 161 K HA 0.436 4.756 4.320 -0.000 0.000 0.203 161 K C 0.022 176.646 176.600 0.039 0.000 1.052 161 K CA 1.067 57.378 56.287 0.040 0.000 0.956 161 K CB 0.303 32.826 32.500 0.039 0.000 0.735 161 K HN 0.602 nan 8.250 nan 0.000 0.451 162 A N 0.028 122.893 122.820 0.075 0.000 2.586 162 A HA 0.566 4.886 4.320 -0.000 0.000 0.291 162 A C -1.150 176.418 177.584 -0.026 0.000 1.062 162 A CA -0.572 51.475 52.037 0.017 0.000 0.666 162 A CB 1.867 20.872 19.000 0.008 0.000 1.281 162 A HN -0.070 nan 8.150 nan 0.000 0.421 163 T N -1.173 113.307 114.554 -0.123 0.000 2.786 163 T HA 0.785 5.135 4.350 -0.000 0.000 0.316 163 T C -1.499 173.099 174.700 -0.170 0.000 1.503 163 T CA 0.444 62.382 62.100 -0.270 0.000 1.019 163 T CB 1.431 69.845 68.868 -0.756 0.000 1.415 163 T HN 2.410 nan 8.240 nan 0.000 0.496 164 A N 1.549 124.278 122.820 -0.152 0.000 2.498 164 A HA 0.887 5.207 4.320 -0.000 0.000 0.298 164 A C -0.801 176.739 177.584 -0.072 0.000 1.075 164 A CA -0.606 51.382 52.037 -0.081 0.000 0.714 164 A CB 2.036 21.018 19.000 -0.029 0.000 1.299 164 A HN 0.813 nan 8.150 nan 0.000 0.407 165 T N -0.026 114.499 114.554 -0.048 0.000 2.956 165 T HA 0.831 5.181 4.350 -0.000 0.000 0.312 165 T C -0.050 174.639 174.700 -0.018 0.000 1.151 165 T CA 0.159 62.243 62.100 -0.026 0.000 1.024 165 T CB 1.734 70.582 68.868 -0.033 0.000 1.140 165 T HN 2.446 nan 8.240 nan 0.000 0.473 166 G N 2.657 111.458 108.800 0.002 0.000 2.359 166 G HA2 0.185 4.145 3.960 -0.000 0.000 0.303 166 G HA3 0.185 4.145 3.960 -0.000 0.000 0.303 166 G C -2.710 172.197 174.900 0.012 0.000 1.293 166 G CA -0.717 44.380 45.100 -0.005 0.000 0.964 166 G HN 0.469 nan 8.290 nan 0.000 0.531 167 P HA -0.004 nan 4.420 nan 0.000 0.216 167 P C 1.071 178.382 177.300 0.017 0.000 1.150 167 P CA 1.531 64.640 63.100 0.015 0.000 0.843 167 P CB 0.088 31.793 31.700 0.008 0.000 0.787 168 K N -0.286 120.124 120.400 0.016 0.000 2.681 168 K HA 0.082 4.402 4.320 -0.000 0.000 0.211 168 K C 1.566 178.179 176.600 0.021 0.000 1.075 168 K CA -0.180 56.119 56.287 0.020 0.000 1.141 168 K CB 0.066 32.581 32.500 0.024 0.000 0.896 168 K HN 0.089 nan 8.250 nan 0.000 0.470 169 Q N 1.582 121.393 119.800 0.019 0.000 2.112 169 Q HA -0.285 4.055 4.340 -0.000 0.000 0.206 169 Q C 1.823 177.836 176.000 0.021 0.000 0.987 169 Q CA 1.937 57.750 55.803 0.016 0.000 0.858 169 Q CB 0.225 28.974 28.738 0.019 0.000 0.905 169 Q HN 0.332 nan 8.270 nan 0.000 0.420 170 Q N 0.706 120.520 119.800 0.023 0.000 2.061 170 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 170 Q C 1.718 177.736 176.000 0.029 0.000 0.984 170 Q CA 2.388 58.206 55.803 0.026 0.000 0.846 170 Q CB -0.153 28.598 28.738 0.022 0.000 0.902 170 Q HN 0.443 nan 8.270 nan 0.000 0.421 171 E N -0.017 120.200 120.200 0.028 0.000 2.051 171 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 171 E C 1.973 178.597 176.600 0.040 0.000 0.991 171 E CA 1.638 58.056 56.400 0.031 0.000 0.799 171 E CB -0.316 29.400 29.700 0.026 0.000 0.748 171 E HN 0.490 nan 8.360 nan 0.000 0.449 172 I N 0.624 121.217 120.570 0.040 0.000 2.226 172 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 172 I C 2.102 178.248 176.117 0.050 0.000 1.100 172 I CA 1.331 62.659 61.300 0.047 0.000 1.374 172 I CB -0.633 37.389 38.000 0.037 0.000 1.057 172 I HN 0.121 nan 8.210 nan 0.000 0.413 173 T N 0.416 114.994 114.554 0.040 0.000 2.643 173 T HA -0.180 4.170 4.350 -0.000 0.000 0.264 173 T C 2.024 176.760 174.700 0.061 0.000 1.045 173 T CA 2.360 64.487 62.100 0.045 0.000 1.155 173 T CB -0.673 68.219 68.868 0.040 0.000 0.863 173 T HN 0.552 nan 8.240 nan 0.000 0.420 174 T N 1.714 116.301 114.554 0.056 0.000 2.803 174 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 174 T C 1.883 176.631 174.700 0.080 0.000 1.052 174 T CA 1.366 63.502 62.100 0.061 0.000 1.136 174 T CB -0.583 68.313 68.868 0.047 0.000 0.864 174 T HN 0.343 nan 8.240 nan 0.000 0.467 175 N N 1.738 120.490 118.700 0.087 0.000 2.043 175 N HA -0.086 4.654 4.740 -0.000 0.000 0.193 175 N C 1.981 177.591 175.510 0.166 0.000 1.037 175 N CA 1.546 54.670 53.050 0.124 0.000 0.851 175 N CB -0.412 38.149 38.487 0.124 0.000 1.027 175 N HN 0.462 nan 8.380 nan 0.000 0.422 176 L N 1.023 122.324 121.223 0.130 0.000 2.046 176 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 176 L C 2.477 179.438 176.870 0.152 0.000 1.077 176 L CA 1.230 56.145 54.840 0.124 0.000 0.747 176 L CB -0.507 41.598 42.059 0.077 0.000 0.896 176 L HN 0.243 nan 8.230 nan 0.000 0.432 177 E N 0.318 120.587 120.200 0.115 0.000 2.070 177 E HA -0.257 4.093 4.350 -0.000 0.000 0.197 177 E C 1.901 178.567 176.600 0.110 0.000 1.004 177 E CA 1.800 58.261 56.400 0.101 0.000 0.805 177 E CB -0.293 29.453 29.700 0.077 0.000 0.744 177 E HN 0.584 nan 8.360 nan 0.000 0.451 178 N N -0.030 118.741 118.700 0.117 0.000 2.043 178 N HA -0.167 4.573 4.740 -0.000 0.000 0.193 178 N C 1.287 176.874 175.510 0.128 0.000 1.037 178 N CA 0.440 53.555 53.050 0.108 0.000 0.851 178 N CB -0.296 38.257 38.487 0.111 0.000 1.027 178 N HN 0.210 nan 8.380 nan 0.000 0.422 187 E N 2.257 122.094 120.200 -0.606 0.000 2.097 187 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 187 E C 2.002 178.544 176.600 -0.096 0.000 1.000 187 E CA 2.252 58.339 56.400 -0.521 0.000 0.804 187 E CB -0.113 29.156 29.700 -0.719 0.000 0.740 187 E HN -0.066 nan 8.360 nan 0.000 0.454 188 K N 0.139 120.493 120.400 -0.075 0.000 2.097 188 K HA -0.017 4.302 4.320 -0.000 0.000 0.205 188 K C 2.096 178.768 176.600 0.119 0.000 1.050 188 K CA 0.572 56.875 56.287 0.026 0.000 0.938 188 K CB -0.377 32.131 32.500 0.013 0.000 0.718 188 K HN 0.084 nan 8.250 nan 0.000 0.442 189 V N 0.925 120.916 119.914 0.127 0.000 2.427 189 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 189 V C 2.404 178.628 176.094 0.217 0.000 1.051 189 V CA 1.106 63.494 62.300 0.145 0.000 1.048 189 V CB -0.274 31.613 31.823 0.107 0.000 0.666 189 V HN -0.050 nan 8.190 nan 0.000 0.456 190 V N -0.071 119.981 119.914 0.230 0.000 2.343 190 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 190 V C 2.379 178.580 176.094 0.178 0.000 1.051 190 V CA 2.021 64.450 62.300 0.216 0.000 1.036 190 V CB -0.589 31.405 31.823 0.285 0.000 0.654 190 V HN 0.607 nan 8.190 nan 0.000 0.451 191 E N -0.586 119.712 120.200 0.163 0.000 2.106 191 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 191 E C 1.987 178.682 176.600 0.159 0.000 0.984 191 E CA 1.456 57.933 56.400 0.129 0.000 0.806 191 E CB -0.236 29.521 29.700 0.094 0.000 0.750 191 E HN 0.633 nan 8.360 nan 0.000 0.458 192 F N 1.663 121.659 119.950 0.077 0.000 2.069 192 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 192 F C 2.150 178.028 175.800 0.130 0.000 1.113 192 F CA 1.553 59.617 58.000 0.108 0.000 1.214 192 F CB -0.564 38.452 39.000 0.028 0.000 0.978 192 F HN -0.033 nan 8.300 nan 0.000 0.474 193 A N 1.291 124.334 122.820 0.371 0.000 1.859 193 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 193 A C 2.348 179.977 177.584 0.076 0.000 1.198 193 A CA 2.431 54.599 52.037 0.219 0.000 0.629 193 A CB -1.456 17.651 19.000 0.179 0.000 0.830 193 A HN 0.532 nan 8.150 nan 0.000 0.446 194 I N -0.648 119.963 120.570 0.068 0.000 2.208 194 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 194 I C 2.632 178.790 176.117 0.068 0.000 1.097 194 I CA 1.800 63.130 61.300 0.051 0.000 1.363 194 I CB -0.914 37.119 38.000 0.055 0.000 1.051 194 I HN 0.298 nan 8.210 nan 0.000 0.413 195 T N -0.498 114.058 114.554 0.002 0.000 2.652 195 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 195 T C 1.845 176.445 174.700 -0.167 0.000 1.039 195 T CA 1.468 63.514 62.100 -0.089 0.000 1.153 195 T CB -0.458 68.309 68.868 -0.169 0.000 0.863 195 T HN 0.411 nan 8.240 nan 0.000 0.428 196 H N 0.011 118.918 119.070 -0.272 0.000 2.457 196 H HA 0.037 4.593 4.556 -0.000 0.000 0.294 196 H C 2.303 177.589 175.328 -0.071 0.000 1.064 196 H CA 1.450 57.360 56.048 -0.230 0.000 1.330 196 H CB -0.203 29.323 29.762 -0.393 0.000 1.395 196 H HN 0.317 nan 8.280 nan 0.000 0.541 197 M N 0.701 120.358 119.600 0.095 0.000 2.175 197 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 197 M C 1.943 178.367 176.300 0.207 0.000 1.063 197 M CA 1.384 56.773 55.300 0.148 0.000 1.119 197 M CB -0.166 32.516 32.600 0.137 0.000 1.377 197 M HN 0.084 nan 8.290 nan 0.000 0.415 198 I N 0.187 120.871 120.570 0.189 0.000 2.202 198 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 198 I C 1.752 177.845 176.117 -0.039 0.000 1.091 198 I CA 1.214 62.549 61.300 0.058 0.000 1.368 198 I CB -0.792 37.217 38.000 0.014 0.000 1.058 198 I HN 0.284 nan 8.210 nan 0.000 0.410 199 D N 1.348 121.708 120.400 -0.068 0.000 2.092 199 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 199 D C 2.244 178.520 176.300 -0.040 0.000 0.994 199 D CA 1.748 55.695 54.000 -0.089 0.000 0.828 199 D CB -0.355 40.348 40.800 -0.162 0.000 0.963 199 D HN 0.341 nan 8.370 nan 0.000 0.450 200 A N 0.494 123.312 122.820 -0.004 0.000 1.902 200 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 200 A C 2.271 179.864 177.584 0.016 0.000 1.181 200 A CA 1.031 53.081 52.037 0.022 0.000 0.623 200 A CB -0.666 18.365 19.000 0.051 0.000 0.818 200 A HN 0.247 nan 8.150 nan 0.000 0.443 201 L N -1.143 120.094 121.223 0.023 0.000 2.567 201 L HA 0.201 4.541 4.340 -0.000 0.000 0.225 201 L C 1.526 178.370 176.870 -0.044 0.000 1.119 201 L CA 0.370 55.216 54.840 0.010 0.000 0.871 201 L CB -0.408 41.686 42.059 0.059 0.000 1.036 201 L HN 0.564 nan 8.230 nan 0.000 0.459 202 G N 1.435 110.198 108.800 -0.063 0.000 2.305 202 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.287 202 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.287 202 G C 0.060 174.874 174.900 -0.144 0.000 1.036 202 G CA 0.632 45.679 45.100 -0.088 0.000 0.887 202 G HN 0.335 nan 8.290 nan 0.000 0.505 203 T N -0.902 113.510 114.554 -0.237 0.000 2.909 203 T HA 0.571 4.921 4.350 -0.000 0.000 0.299 203 T C -0.507 173.812 174.700 -0.635 0.000 1.073 203 T CA -0.668 61.190 62.100 -0.403 0.000 0.999 203 T CB 2.480 71.063 68.868 -0.475 0.000 1.098 203 T HN 0.277 nan 8.240 nan 0.000 0.477 204 E N 0.803 120.689 120.200 -0.524 0.000 2.283 204 E HA 0.693 5.043 4.350 -0.000 0.000 0.271 204 E C -1.453 174.800 176.600 -0.579 0.000 1.031 204 E CA -0.482 55.664 56.400 -0.424 0.000 0.868 204 E CB 0.658 30.243 29.700 -0.192 0.000 1.094 204 E HN 0.459 nan 8.360 nan 0.000 0.401 205 F N 0.716 120.660 119.950 -0.011 0.000 2.577 205 F HA 0.436 4.963 4.527 -0.000 0.000 0.318 205 F C 0.444 176.243 175.800 -0.001 0.000 1.065 205 F CA -0.885 57.112 58.000 -0.005 0.000 0.929 205 F CB 1.915 40.914 39.000 -0.003 0.000 1.237 205 F HN 0.465 nan 8.300 nan 0.000 0.468 206 S N 0.623 116.452 115.700 0.215 0.000 2.758 206 S HA 0.344 4.814 4.470 -0.000 0.000 0.292 206 S C 0.750 175.413 174.600 0.105 0.000 1.131 206 S CA -0.690 57.581 58.200 0.117 0.000 0.997 206 S CB 1.445 64.692 63.200 0.078 0.000 1.111 206 S HN 0.798 nan 8.310 nan 0.000 0.552 207 K N 0.249 120.688 120.400 0.066 0.000 2.442 207 K HA 0.034 4.354 4.320 -0.000 0.000 0.198 207 K C 0.417 177.036 176.600 0.033 0.000 1.042 207 K CA 0.993 57.307 56.287 0.046 0.000 0.958 207 K CB -0.482 32.040 32.500 0.037 0.000 0.766 207 K HN 0.455 nan 8.250 nan 0.000 0.474 208 N N 1.003 119.728 118.700 0.041 0.000 2.236 208 N HA -0.002 4.738 4.740 -0.000 0.000 0.196 208 N C -0.089 175.443 175.510 0.036 0.000 1.114 208 N CA 0.294 53.362 53.050 0.031 0.000 0.859 208 N CB 0.674 39.179 38.487 0.031 0.000 0.982 208 N HN 0.242 nan 8.380 nan 0.000 0.493 209 D N 0.298 120.733 120.400 0.059 0.000 2.350 209 D HA 0.201 4.841 4.640 -0.000 0.000 0.213 209 D C 0.518 176.781 176.300 -0.060 0.000 1.031 209 D CA 0.318 54.368 54.000 0.083 0.000 0.861 209 D CB 1.125 42.093 40.800 0.280 0.000 0.926 209 D HN 0.187 nan 8.370 nan 0.000 0.520 210 L N -0.155 121.007 121.223 -0.102 0.000 2.283 210 L HA 0.515 4.855 4.340 -0.000 0.000 0.259 210 L C -0.407 176.404 176.870 -0.099 0.000 1.027 210 L CA -0.894 53.834 54.840 -0.187 0.000 0.828 210 L CB 2.808 44.711 42.059 -0.260 0.000 1.380 210 L HN -0.275 nan 8.230 nan 0.000 0.425 211 E N 0.525 120.662 120.200 -0.104 0.000 2.278 211 E HA 0.618 4.968 4.350 -0.000 0.000 0.272 211 E C -1.996 174.559 176.600 -0.075 0.000 0.890 211 E CA -0.494 55.866 56.400 -0.068 0.000 0.770 211 E CB 2.500 32.173 29.700 -0.045 0.000 1.212 211 E HN 0.280 nan 8.360 nan 0.000 0.415 212 V N 2.633 122.504 119.914 -0.071 0.000 2.709 212 V HA 0.815 4.935 4.120 -0.000 0.000 0.308 212 V C 0.148 176.149 176.094 -0.155 0.000 1.062 212 V CA -0.529 61.720 62.300 -0.084 0.000 0.901 212 V CB 1.971 33.762 31.823 -0.052 0.000 1.003 212 V HN 0.739 nan 8.190 nan 0.000 0.425 213 G N 2.133 110.828 108.800 -0.175 0.000 2.524 213 G HA2 0.726 4.686 3.960 -0.000 0.000 0.310 213 G HA3 0.726 4.686 3.960 -0.000 0.000 0.310 213 G C -1.565 173.049 174.900 -0.476 0.000 1.279 213 G CA -0.632 44.249 45.100 -0.365 0.000 0.974 213 G HN 0.614 nan 8.290 nan 0.000 0.484 214 V N 0.304 119.581 119.914 -1.061 0.000 2.760 214 V HA 0.797 4.917 4.120 -0.000 0.000 0.309 214 V C 0.007 175.548 176.094 -0.922 0.000 1.077 214 V CA -0.911 60.796 62.300 -0.989 0.000 0.910 214 V CB 1.610 32.532 31.823 -1.503 0.000 1.008 214 V HN 1.216 nan 8.190 nan 0.000 0.424 215 A N 2.930 125.588 122.820 -0.270 0.000 2.318 215 A HA 0.940 5.260 4.320 -0.000 0.000 0.317 215 A C 0.033 177.613 177.584 -0.008 0.000 1.159 215 A CA -0.189 51.850 52.037 0.003 0.000 0.799 215 A CB 1.422 20.546 19.000 0.206 0.000 1.194 215 A HN 1.056 nan 8.150 nan 0.000 0.479 216 T N -0.818 113.771 114.554 0.057 0.000 2.858 216 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 216 T C -0.113 174.655 174.700 0.113 0.000 1.052 216 T CA -0.936 61.227 62.100 0.104 0.000 1.009 216 T CB 0.813 69.775 68.868 0.157 0.000 1.241 216 T HN 0.598 nan 8.240 nan 0.000 0.542 217 K N 1.695 122.160 120.400 0.107 0.000 2.466 217 K HA 0.149 4.469 4.320 -0.000 0.000 0.278 217 K C -0.052 176.605 176.600 0.096 0.000 1.048 217 K CA 0.725 57.067 56.287 0.093 0.000 1.088 217 K CB -1.155 31.395 32.500 0.083 0.000 0.884 217 K HN 0.705 nan 8.250 nan 0.000 0.478 221 F N 6.338 126.342 119.950 0.090 0.000 2.469 221 F HA 0.764 5.291 4.527 -0.000 0.000 0.332 221 F C -1.377 174.450 175.800 0.044 0.000 1.103 221 F CA -0.472 57.505 58.000 -0.039 0.000 0.979 221 F CB 0.865 39.833 39.000 -0.053 0.000 1.137 221 F HN 0.434 nan 8.300 nan 0.000 0.463 222 F N 1.588 120.908 119.950 -1.051 0.000 2.686 222 F HA 0.755 5.282 4.527 -0.000 0.000 0.311 222 F C -1.224 174.017 175.800 -0.931 0.000 1.128 222 F CA -0.927 56.609 58.000 -0.772 0.000 0.946 222 F CB 1.202 39.944 39.000 -0.430 0.000 1.336 222 F HN 0.526 nan 8.300 nan 0.000 0.457 223 T N 0.258 114.580 114.554 -0.387 0.000 2.885 223 T HA 0.727 5.077 4.350 -0.000 0.000 0.285 223 T C -0.557 174.098 174.700 -0.075 0.000 1.019 223 T CA -0.867 61.038 62.100 -0.324 0.000 1.010 223 T CB 1.490 70.240 68.868 -0.198 0.000 1.022 223 T HN 0.818 nan 8.240 nan 0.000 0.466 224 L N 2.607 123.786 121.223 -0.074 0.000 2.453 224 L HA 0.474 4.814 4.340 -0.000 0.000 0.261 224 L C 1.252 178.132 176.870 0.017 0.000 1.179 224 L CA -0.910 53.949 54.840 0.032 0.000 0.813 224 L CB 0.855 42.954 42.059 0.066 0.000 1.110 224 L HN 0.984 nan 8.230 nan 0.000 0.466 225 S N 0.659 116.381 115.700 0.038 0.000 2.707 225 S HA 0.448 4.918 4.470 -0.000 0.000 0.276 225 S C 0.975 175.590 174.600 0.025 0.000 1.179 225 S CA -0.195 58.018 58.200 0.021 0.000 0.992 225 S CB 1.546 64.760 63.200 0.023 0.000 1.030 225 S HN 0.676 nan 8.310 nan 0.000 0.554 226 A N 0.581 123.411 122.820 0.017 0.000 1.940 226 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 226 A C 2.112 179.714 177.584 0.030 0.000 1.176 226 A CA 1.497 53.546 52.037 0.019 0.000 0.631 226 A CB -0.957 18.052 19.000 0.015 0.000 0.814 226 A HN 0.815 nan 8.150 nan 0.000 0.446 227 E N 0.397 120.615 120.200 0.031 0.000 2.072 227 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 227 E C 1.754 178.384 176.600 0.051 0.000 0.985 227 E CA 1.267 57.688 56.400 0.035 0.000 0.801 227 E CB -0.729 28.988 29.700 0.029 0.000 0.750 227 E HN 0.810 nan 8.360 nan 0.000 0.452 228 N N 0.498 119.239 118.700 0.068 0.000 2.149 228 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 228 N C 2.014 177.591 175.510 0.112 0.000 1.019 228 N CA 0.853 53.970 53.050 0.112 0.000 0.857 228 N CB -0.107 38.472 38.487 0.153 0.000 0.997 228 N HN 0.130 nan 8.380 nan 0.000 0.426 229 I N 0.724 121.344 120.570 0.083 0.000 2.233 229 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 229 I C 2.548 178.700 176.117 0.058 0.000 1.093 229 I CA 0.884 62.225 61.300 0.070 0.000 1.380 229 I CB -0.220 37.804 38.000 0.040 0.000 1.067 229 I HN 0.083 nan 8.210 nan 0.000 0.413 230 E N 1.650 121.879 120.200 0.048 0.000 2.070 230 E HA -0.325 4.025 4.350 -0.000 0.000 0.197 230 E C 1.972 178.595 176.600 0.039 0.000 1.004 230 E CA 2.015 58.440 56.400 0.041 0.000 0.805 230 E CB -0.235 29.486 29.700 0.034 0.000 0.744 230 E HN 0.467 nan 8.360 nan 0.000 0.451 231 E N -0.643 119.581 120.200 0.040 0.000 2.085 231 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 231 E C 2.140 178.757 176.600 0.029 0.000 0.994 231 E CA 1.148 57.566 56.400 0.030 0.000 0.801 231 E CB -0.073 29.644 29.700 0.029 0.000 0.743 231 E HN 0.026 nan 8.360 nan 0.000 0.453 232 R N -0.037 120.491 120.500 0.047 0.000 2.081 232 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 232 R C 2.238 178.566 176.300 0.047 0.000 1.131 232 R CA 0.844 56.974 56.100 0.050 0.000 0.960 232 R CB -0.630 29.720 30.300 0.083 0.000 0.856 232 R HN 0.213 nan 8.270 nan 0.000 0.436 233 L N -0.394 120.860 121.223 0.051 0.000 2.046 233 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 233 L C 2.158 179.050 176.870 0.038 0.000 1.077 233 L CA 1.406 56.278 54.840 0.054 0.000 0.747 233 L CB -0.761 41.335 42.059 0.062 0.000 0.896 233 L HN -0.003 nan 8.230 nan 0.000 0.432 234 V N -0.423 119.509 119.914 0.030 0.000 2.407 234 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 234 V C 2.688 178.791 176.094 0.015 0.000 1.055 234 V CA 1.491 63.803 62.300 0.020 0.000 1.049 234 V CB -1.077 30.755 31.823 0.015 0.000 0.662 234 V HN 0.512 nan 8.190 nan 0.000 0.455 235 A N 1.153 123.982 122.820 0.015 0.000 1.858 235 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 235 A C 2.102 179.694 177.584 0.014 0.000 1.190 235 A CA 2.226 54.268 52.037 0.010 0.000 0.617 235 A CB -0.648 18.355 19.000 0.005 0.000 0.827 235 A HN 0.681 nan 8.150 nan 0.000 0.443 236 I N -1.534 119.049 120.570 0.021 0.000 2.454 236 I HA -0.033 4.137 4.170 -0.000 0.000 0.254 236 I C 2.277 178.400 176.117 0.009 0.000 1.156 236 I CA 1.343 62.654 61.300 0.018 0.000 1.433 236 I CB -1.008 37.007 38.000 0.025 0.000 1.082 236 I HN 0.167 nan 8.210 nan 0.000 0.432 237 A N 0.868 123.694 122.820 0.011 0.000 1.902 237 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 237 A C 1.783 179.368 177.584 0.001 0.000 1.181 237 A CA 1.390 53.430 52.037 0.005 0.000 0.623 237 A CB -0.885 18.120 19.000 0.008 0.000 0.818 237 A HN 0.658 nan 8.150 nan 0.000 0.443 238 E N -0.552 119.650 120.200 0.003 0.000 2.392 238 E HA 0.167 4.517 4.350 -0.000 0.000 0.307 238 E C 0.401 177.003 176.600 0.002 0.000 1.505 238 E CA -0.063 56.338 56.400 0.002 0.000 1.716 238 E CB 0.051 29.753 29.700 0.002 0.000 1.450 238 E HN 0.699 nan 8.360 nan 0.000 0.484 239 Q N -0.191 119.610 119.800 0.001 0.000 1.773 239 Q HA 0.014 4.354 4.340 -0.000 0.000 0.185 239 Q C -0.218 175.779 176.000 -0.005 0.000 0.660 239 Q CA -0.046 55.758 55.803 0.001 0.000 0.761 239 Q CB 0.773 29.514 28.738 0.006 0.000 1.213 239 Q HN 0.204 nan 8.270 nan 0.000 0.399 240 D N 0.000 120.395 120.400 -0.009 0.000 6.856 240 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 240 D CA 0.000 53.991 54.000 -0.016 0.000 0.868 240 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683