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 3e47_1_G 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 0.000 177.494 177.584 -0.150 0.000 1.274 6 A CA 0.000 51.971 52.037 -0.110 0.000 0.836 6 A CB 0.000 18.948 19.000 -0.086 0.000 0.831 7 G N -0.933 107.696 108.800 -0.284 0.000 2.653 7 G HA2 -0.002 3.958 3.960 0.000 0.000 0.212 7 G HA3 -0.002 3.958 3.960 0.000 0.000 0.212 7 G C 0.948 175.647 174.900 -0.334 0.000 1.138 7 G CA 1.412 46.350 45.100 -0.271 0.000 0.782 7 G HN 0.476 nan 8.290 nan 0.000 0.535 8 Y N 1.224 121.381 120.300 -0.238 0.000 2.561 8 Y HA -0.014 4.536 4.550 0.000 0.000 0.291 8 Y C 2.153 177.971 175.900 -0.137 0.000 1.141 8 Y CA 0.053 57.966 58.100 -0.313 0.000 1.303 8 Y CB 0.002 38.386 38.460 -0.127 0.000 1.015 8 Y HN 0.397 nan 8.280 nan 0.000 0.547 9 D N -0.094 120.360 120.400 0.090 0.000 2.358 9 D HA -0.104 4.536 4.640 0.000 0.000 0.241 9 D C 1.046 177.454 176.300 0.180 0.000 1.094 9 D CA 0.442 54.519 54.000 0.128 0.000 0.907 9 D CB -0.069 40.809 40.800 0.131 0.000 0.893 9 D HN 0.331 nan 8.370 nan 0.000 0.528 10 R N -1.120 119.474 120.500 0.156 0.000 2.509 10 R HA 0.178 4.519 4.340 0.000 0.000 0.297 10 R C 1.121 177.667 176.300 0.411 0.000 0.951 10 R CA -0.166 56.092 56.100 0.264 0.000 1.103 10 R CB 0.256 30.663 30.300 0.180 0.000 1.283 10 R HN 0.412 nan 8.270 nan 0.000 0.534 11 H N 0.346 119.523 119.070 0.178 0.000 2.557 11 H HA 0.213 4.769 4.556 0.000 0.000 0.281 11 H C 1.085 176.464 175.328 0.084 0.000 0.990 11 H CA 0.191 56.326 56.048 0.144 0.000 1.278 11 H CB 0.804 30.659 29.762 0.155 0.000 1.451 11 H HN 0.053 nan 8.280 nan 0.000 0.516 12 I N -0.598 120.088 120.570 0.193 0.000 3.023 12 I HA 0.397 4.567 4.170 0.000 0.000 0.312 12 I C 0.891 177.037 176.117 0.049 0.000 1.056 12 I CA -0.978 60.378 61.300 0.094 0.000 1.033 12 I CB 2.072 40.112 38.000 0.067 0.000 1.233 12 I HN -0.061 nan 8.210 nan 0.000 0.462 13 T N -0.763 113.793 114.554 0.003 0.000 4.022 13 T HA 0.375 4.725 4.350 0.000 0.000 0.347 13 T C 0.668 175.279 174.700 -0.147 0.000 1.227 13 T CA 0.864 62.924 62.100 -0.066 0.000 0.898 13 T CB 0.345 69.174 68.868 -0.065 0.000 2.033 13 T HN 0.949 nan 8.240 nan 0.000 0.525 14 E N -0.343 119.866 120.200 0.016 0.000 3.948 14 E HA -0.222 4.128 4.350 0.000 0.000 0.200 14 E C -0.793 175.819 176.600 0.021 0.000 1.198 14 E CA 1.864 58.268 56.400 0.007 0.000 2.232 14 E CB -1.121 28.574 29.700 -0.009 0.000 1.824 14 E HN 0.567 nan 8.360 nan 0.000 0.346 15 F N -1.253 118.707 119.950 0.015 0.000 2.641 15 F HA 0.214 4.741 4.527 0.000 0.000 0.308 15 F C 0.916 176.718 175.800 0.003 0.000 1.105 15 F CA 0.105 58.100 58.000 -0.009 0.000 0.964 15 F CB 1.656 40.650 39.000 -0.010 0.000 1.294 15 F HN 0.196 nan 8.300 nan 0.000 0.442 16 S N 1.182 117.009 115.700 0.213 0.000 2.324 16 S HA 0.073 4.543 4.470 0.000 0.000 0.210 16 S C 1.381 176.054 174.600 0.122 0.000 1.027 16 S CA 0.561 58.851 58.200 0.150 0.000 0.945 16 S CB -0.156 63.093 63.200 0.081 0.000 0.908 16 S HN 0.650 nan 8.310 nan 0.000 0.496 17 K N 2.146 122.533 120.400 -0.022 0.000 2.365 17 K HA 0.139 4.459 4.320 0.000 0.000 0.197 17 K C 0.970 177.574 176.600 0.006 0.000 1.042 17 K CA 0.612 56.897 56.287 -0.003 0.000 0.987 17 K CB -0.189 32.308 32.500 -0.005 0.000 0.779 17 K HN 0.610 nan 8.250 nan 0.000 0.484 18 S N 1.364 117.059 115.700 -0.008 0.000 3.319 18 S HA -0.206 4.265 4.470 0.000 0.000 0.183 18 S C 1.047 175.632 174.600 -0.024 0.000 0.374 18 S CA 0.368 58.525 58.200 -0.072 0.000 1.366 18 S CB -2.272 60.804 63.200 -0.207 0.000 0.664 18 S HN 0.509 nan 8.310 nan 0.000 0.243 19 G N 0.618 109.399 108.800 -0.033 0.000 2.477 19 G HA2 -0.315 3.646 3.960 0.000 0.000 0.310 19 G HA3 -0.315 3.646 3.960 0.000 0.000 0.310 19 G C 0.253 175.210 174.900 0.094 0.000 0.876 19 G CA 0.995 46.041 45.100 -0.090 0.000 0.929 19 G HN 0.832 nan 8.290 nan 0.000 0.507 20 R N -1.615 118.929 120.500 0.074 0.000 2.873 20 R HA 0.717 5.057 4.340 0.000 0.000 0.264 20 R C -0.193 176.012 176.300 -0.159 0.000 1.026 20 R CA -1.059 54.987 56.100 -0.089 0.000 1.002 20 R CB 1.371 31.451 30.300 -0.365 0.000 1.174 20 R HN 0.115 nan 8.270 nan 0.000 0.488 21 L N 2.828 123.907 121.223 -0.241 0.000 2.408 21 L HA 0.294 4.634 4.340 0.000 0.000 0.257 21 L C 0.055 176.752 176.870 -0.288 0.000 1.053 21 L CA -0.425 54.274 54.840 -0.236 0.000 0.922 21 L CB 0.674 42.634 42.059 -0.166 0.000 1.261 21 L HN 0.686 nan 8.230 nan 0.000 0.458 22 Y N 0.252 120.433 120.300 -0.198 0.000 2.151 22 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 22 Y C 2.473 177.953 175.900 -0.701 0.000 1.166 22 Y CA 1.308 59.103 58.100 -0.508 0.000 1.163 22 Y CB -0.074 38.067 38.460 -0.531 0.000 0.974 22 Y HN 0.560 nan 8.280 nan 0.000 0.511 23 Q N -0.350 119.331 119.800 -0.199 0.000 2.181 23 Q HA -0.143 4.197 4.340 0.000 0.000 0.205 23 Q C 2.526 178.523 176.000 -0.005 0.000 0.980 23 Q CA 1.299 57.058 55.803 -0.074 0.000 0.862 23 Q CB -0.708 28.044 28.738 0.024 0.000 0.905 23 Q HN 0.409 nan 8.270 nan 0.000 0.429 24 V N 1.168 121.078 119.914 -0.005 0.000 2.379 24 V HA -0.217 3.903 4.120 0.000 0.000 0.245 24 V C 2.116 178.357 176.094 0.245 0.000 1.044 24 V CA 1.600 63.966 62.300 0.111 0.000 1.036 24 V CB -0.375 31.513 31.823 0.109 0.000 0.664 24 V HN 0.380 nan 8.190 nan 0.000 0.453 25 E N -0.425 119.843 120.200 0.114 0.000 2.017 25 E HA -0.225 4.126 4.350 0.000 0.000 0.193 25 E C 2.257 179.083 176.600 0.376 0.000 0.997 25 E CA 1.682 58.202 56.400 0.201 0.000 0.804 25 E CB -0.330 29.417 29.700 0.078 0.000 0.757 25 E HN 0.614 nan 8.360 nan 0.000 0.448 26 Y N 0.656 121.082 120.300 0.210 0.000 2.241 26 Y HA -0.165 4.385 4.550 0.000 0.000 0.286 26 Y C 2.366 178.349 175.900 0.138 0.000 1.166 26 Y CA 0.591 58.785 58.100 0.157 0.000 1.203 26 Y CB -1.257 37.280 38.460 0.127 0.000 0.977 26 Y HN 0.067 nan 8.280 nan 0.000 0.529 27 A N -0.530 122.461 122.820 0.285 0.000 1.930 27 A HA -0.145 4.175 4.320 0.000 0.000 0.217 27 A C 2.084 179.733 177.584 0.108 0.000 1.175 27 A CA 1.106 53.229 52.037 0.143 0.000 0.627 27 A CB -1.252 17.788 19.000 0.067 0.000 0.815 27 A HN 0.335 nan 8.150 nan 0.000 0.443 28 F N 0.035 120.047 119.950 0.103 0.000 2.171 28 F HA -0.146 4.381 4.527 0.000 0.000 0.300 28 F C 2.296 178.144 175.800 0.080 0.000 1.090 28 F CA 1.912 59.960 58.000 0.081 0.000 1.293 28 F CB -0.042 39.001 39.000 0.071 0.000 1.013 28 F HN 0.070 nan 8.300 nan 0.000 0.486 29 K N 0.562 121.139 120.400 0.295 0.000 2.032 29 K HA -0.128 4.193 4.320 0.000 0.000 0.209 29 K C 2.181 178.851 176.600 0.117 0.000 1.048 29 K CA 1.408 57.807 56.287 0.188 0.000 0.927 29 K CB -0.932 31.671 32.500 0.171 0.000 0.712 29 K HN 0.144 nan 8.250 nan 0.000 0.441 30 A N 0.163 123.044 122.820 0.101 0.000 1.986 30 A HA -0.220 4.100 4.320 0.000 0.000 0.220 30 A C 2.108 179.716 177.584 0.040 0.000 1.171 30 A CA 2.589 54.660 52.037 0.058 0.000 0.640 30 A CB -1.443 17.586 19.000 0.049 0.000 0.811 30 A HN 0.609 nan 8.150 nan 0.000 0.451 31 T N -2.137 112.438 114.554 0.035 0.000 2.897 31 T HA -0.143 4.207 4.350 0.000 0.000 0.271 31 T C 1.349 176.058 174.700 0.016 0.000 1.084 31 T CA 1.586 63.695 62.100 0.014 0.000 1.123 31 T CB -0.473 68.394 68.868 -0.002 0.000 0.865 31 T HN 0.462 nan 8.240 nan 0.000 0.496 32 N N 0.911 119.630 118.700 0.031 0.000 2.299 32 N HA 0.047 4.787 4.740 0.000 0.000 0.187 32 N C 1.292 176.802 175.510 0.001 0.000 1.099 32 N CA 0.087 53.145 53.050 0.014 0.000 0.867 32 N CB -0.175 38.331 38.487 0.031 0.000 0.974 32 N HN 0.615 nan 8.380 nan 0.000 0.477 33 Q N 1.383 121.189 119.800 0.010 0.000 2.437 33 Q HA -0.073 4.267 4.340 0.000 0.000 0.177 33 Q C -0.370 175.628 176.000 -0.004 0.000 0.839 33 Q CA 0.711 56.520 55.803 0.009 0.000 1.094 33 Q CB -0.836 27.915 28.738 0.022 0.000 1.116 33 Q HN 0.282 nan 8.270 nan 0.000 0.542 34 N N -0.373 118.289 118.700 -0.064 0.000 3.721 34 N HA 0.042 4.782 4.740 0.000 0.000 0.122 34 N C -1.509 173.959 175.510 -0.070 0.000 0.915 34 N CA -0.188 52.834 53.050 -0.047 0.000 3.012 34 N CB 0.153 38.624 38.487 -0.025 0.000 1.323 34 N HN 0.079 nan 8.380 nan 0.000 0.795 35 I N 0.785 121.289 120.570 -0.110 0.000 2.545 35 I HA 0.421 4.591 4.170 0.000 0.000 0.292 35 I C -0.640 175.418 176.117 -0.099 0.000 1.040 35 I CA -0.759 60.462 61.300 -0.133 0.000 1.068 35 I CB 1.944 39.787 38.000 -0.262 0.000 1.251 35 I HN 0.099 nan 8.210 nan 0.000 0.424 36 N N 3.574 122.234 118.700 -0.068 0.000 2.370 36 N HA 0.603 5.344 4.740 0.000 0.000 0.303 36 N C -0.855 174.619 175.510 -0.061 0.000 1.103 36 N CA -0.285 52.738 53.050 -0.045 0.000 0.848 36 N CB 2.533 41.018 38.487 -0.003 0.000 1.235 36 N HN 0.740 nan 8.380 nan 0.000 0.496 37 S N 0.004 115.673 115.700 -0.052 0.000 2.638 37 S HA 0.815 5.285 4.470 0.000 0.000 0.274 37 S C -1.169 173.405 174.600 -0.043 0.000 1.157 37 S CA -0.797 57.370 58.200 -0.055 0.000 0.826 37 S CB 1.775 64.938 63.200 -0.062 0.000 1.139 37 S HN 0.485 nan 8.310 nan 0.000 0.474 38 L N -2.058 119.144 121.223 -0.036 0.000 2.622 38 L HA 1.073 5.413 4.340 0.000 0.000 0.258 38 L C -1.049 175.805 176.870 -0.025 0.000 0.996 38 L CA -0.874 53.947 54.840 -0.032 0.000 0.858 38 L CB 1.221 43.280 42.059 0.000 0.000 1.449 38 L HN 1.317 nan 8.230 nan 0.000 0.411 39 A N 1.098 123.896 122.820 -0.036 0.000 2.449 39 A HA 0.958 5.278 4.320 0.000 0.000 0.302 39 A C -0.854 176.716 177.584 -0.023 0.000 1.048 39 A CA -0.118 51.905 52.037 -0.023 0.000 0.708 39 A CB 1.880 20.860 19.000 -0.034 0.000 1.274 39 A HN 1.995 nan 8.150 nan 0.000 0.410 40 V N -0.794 119.108 119.914 -0.019 0.000 3.040 40 V HA 0.784 4.904 4.120 0.000 0.000 0.312 40 V C -0.614 175.443 176.094 -0.062 0.000 1.115 40 V CA -1.195 61.069 62.300 -0.061 0.000 0.998 40 V CB 1.873 33.634 31.823 -0.104 0.000 1.042 40 V HN 0.892 nan 8.190 nan 0.000 0.433 41 R N 1.530 121.977 120.500 -0.089 0.000 2.338 41 R HA 0.675 5.015 4.340 0.000 0.000 0.317 41 R C 0.506 176.755 176.300 -0.084 0.000 0.968 41 R CA -0.071 55.994 56.100 -0.058 0.000 0.849 41 R CB 1.976 32.254 30.300 -0.037 0.000 1.128 41 R HN 1.122 nan 8.270 nan 0.000 0.448 42 G N 0.988 109.765 108.800 -0.038 0.000 2.494 42 G HA2 -0.003 3.957 3.960 0.000 0.000 0.270 42 G HA3 -0.003 3.957 3.960 0.000 0.000 0.270 42 G C 0.370 175.264 174.900 -0.011 0.000 1.423 42 G CA -0.338 44.746 45.100 -0.027 0.000 1.055 42 G HN 0.528 nan 8.290 nan 0.000 0.536 43 K N -0.888 119.519 120.400 0.010 0.000 2.243 43 K HA 0.003 4.323 4.320 0.000 0.000 0.201 43 K C 0.252 176.872 176.600 0.033 0.000 1.051 43 K CA 1.456 57.753 56.287 0.017 0.000 0.970 43 K CB 0.215 32.728 32.500 0.022 0.000 0.755 43 K HN 0.550 nan 8.250 nan 0.000 0.465 44 D N -0.671 119.760 120.400 0.052 0.000 2.996 44 D HA 0.076 4.716 4.640 0.000 0.000 0.343 44 D C -0.501 175.847 176.300 0.080 0.000 1.574 44 D CA -0.635 53.404 54.000 0.064 0.000 0.773 44 D CB -0.903 39.940 40.800 0.072 0.000 1.241 44 D HN 0.190 nan 8.370 nan 0.000 0.469 45 C N -1.906 117.436 119.300 0.070 0.000 3.306 45 C HA 0.936 5.396 4.460 0.000 0.000 0.335 45 C C -0.995 174.018 174.990 0.038 0.000 1.382 45 C CA -0.509 58.547 59.018 0.063 0.000 1.254 45 C CB 1.568 29.376 27.740 0.113 0.000 1.555 45 C HN 0.149 nan 8.230 nan 0.000 0.463 46 T N 1.262 115.827 114.554 0.018 0.000 2.921 46 T HA 0.678 5.028 4.350 0.000 0.000 0.297 46 T C -0.877 173.824 174.700 0.002 0.000 1.013 46 T CA -0.349 61.763 62.100 0.020 0.000 0.990 46 T CB 1.599 70.494 68.868 0.045 0.000 1.023 46 T HN 0.886 nan 8.240 nan 0.000 0.447 47 V N 3.336 123.255 119.914 0.009 0.000 2.680 47 V HA 0.793 4.913 4.120 0.000 0.000 0.309 47 V C -0.352 175.754 176.094 0.019 0.000 1.052 47 V CA -0.910 61.394 62.300 0.007 0.000 0.908 47 V CB 1.918 33.768 31.823 0.045 0.000 1.001 47 V HN 0.818 nan 8.190 nan 0.000 0.431 48 V N 3.026 122.952 119.914 0.020 0.000 2.525 48 V HA 0.686 4.806 4.120 0.000 0.000 0.299 48 V C -0.856 175.238 176.094 0.001 0.000 1.034 48 V CA -0.590 61.720 62.300 0.016 0.000 0.863 48 V CB 1.641 33.483 31.823 0.031 0.000 0.999 48 V HN 0.566 nan 8.190 nan 0.000 0.423 49 I N 3.719 124.283 120.570 -0.010 0.000 2.498 49 I HA 0.815 4.985 4.170 0.000 0.000 0.301 49 I C 0.347 176.424 176.117 -0.066 0.000 0.984 49 I CA -0.200 61.075 61.300 -0.041 0.000 1.204 49 I CB 1.587 39.562 38.000 -0.041 0.000 1.362 49 I HN 0.969 nan 8.210 nan 0.000 0.471 50 S N 4.368 120.007 115.700 -0.101 0.000 2.536 50 S HA 0.428 4.898 4.470 0.000 0.000 0.271 50 S C -1.024 173.480 174.600 -0.160 0.000 1.134 50 S CA -0.682 57.454 58.200 -0.107 0.000 0.897 50 S CB 1.477 64.638 63.200 -0.066 0.000 1.094 50 S HN 0.574 nan 8.310 nan 0.000 0.473 51 Q N 2.217 121.917 119.800 -0.167 0.000 2.352 51 Q HA 0.274 4.614 4.340 0.000 0.000 0.260 51 Q C -0.552 175.374 176.000 -0.123 0.000 0.976 51 Q CA 0.104 55.796 55.803 -0.184 0.000 0.881 51 Q CB 0.825 29.494 28.738 -0.114 0.000 1.235 51 Q HN 0.472 nan 8.270 nan 0.000 0.419 52 K N 2.905 123.244 120.400 -0.101 0.000 2.394 52 K HA 0.287 4.607 4.320 0.000 0.000 0.260 52 K C -1.232 175.360 176.600 -0.013 0.000 0.967 52 K CA -0.428 55.836 56.287 -0.039 0.000 0.855 52 K CB 0.662 33.143 32.500 -0.031 0.000 1.101 52 K HN 0.349 nan 8.250 nan 0.000 0.433 53 K N 3.316 123.718 120.400 0.003 0.000 2.413 53 K HA 0.332 4.653 4.320 0.000 0.000 0.257 53 K C -1.230 175.389 176.600 0.032 0.000 0.946 53 K CA -0.916 55.381 56.287 0.016 0.000 0.823 53 K CB 2.298 34.802 32.500 0.005 0.000 1.109 53 K HN 0.223 nan 8.250 nan 0.000 0.427 54 V N 4.997 124.929 119.914 0.031 0.000 2.304 54 V HA 0.150 4.271 4.120 0.000 0.000 0.278 54 V C -1.044 175.066 176.094 0.026 0.000 1.018 54 V CA -1.107 61.212 62.300 0.032 0.000 0.814 54 V CB 0.698 32.537 31.823 0.026 0.000 1.021 54 V HN 0.805 nan 8.190 nan 0.000 0.440 55 P HA -0.012 nan 4.420 nan 0.000 0.209 55 P C 0.407 177.717 177.300 0.018 0.000 1.203 55 P CA 0.385 63.498 63.100 0.021 0.000 0.916 55 P CB 0.171 31.884 31.700 0.021 0.000 0.763 56 D N 0.412 120.822 120.400 0.018 0.000 2.525 56 D HA -0.062 4.578 4.640 0.000 0.000 0.235 56 D C 1.108 177.416 176.300 0.013 0.000 1.137 56 D CA 0.423 54.431 54.000 0.014 0.000 0.868 56 D CB 0.895 41.704 40.800 0.014 0.000 1.180 56 D HN 0.066 nan 8.370 nan 0.000 0.465 57 K N 2.900 123.306 120.400 0.011 0.000 2.228 57 K HA 0.014 4.335 4.320 0.000 0.000 0.202 57 K C 1.743 178.348 176.600 0.008 0.000 1.051 57 K CA 0.391 56.684 56.287 0.010 0.000 0.960 57 K CB 0.180 32.685 32.500 0.008 0.000 0.743 57 K HN 0.475 nan 8.250 nan 0.000 0.458 58 L N 1.374 122.602 121.223 0.008 0.000 2.551 58 L HA 0.014 4.354 4.340 0.000 0.000 0.228 58 L C 0.809 177.683 176.870 0.006 0.000 1.153 58 L CA 0.145 54.989 54.840 0.006 0.000 0.851 58 L CB -0.282 41.780 42.059 0.005 0.000 0.959 58 L HN 0.111 nan 8.230 nan 0.000 0.451 59 L N 0.304 121.531 121.223 0.007 0.000 2.417 59 L HA 0.099 4.439 4.340 0.000 0.000 0.268 59 L C 0.319 177.192 176.870 0.004 0.000 1.158 59 L CA -0.263 54.581 54.840 0.007 0.000 0.819 59 L CB 0.655 42.721 42.059 0.011 0.000 1.112 59 L HN -0.059 nan 8.230 nan 0.000 0.458 60 D N 3.905 124.305 120.400 0.001 0.000 2.393 60 D HA 0.162 4.802 4.640 0.000 0.000 0.232 60 D C -1.687 174.611 176.300 -0.003 0.000 1.192 60 D CA -2.073 51.927 54.000 -0.001 0.000 0.882 60 D CB 1.469 42.266 40.800 -0.004 0.000 1.038 60 D HN 0.156 nan 8.370 nan 0.000 0.499 61 P HA -0.200 nan 4.420 nan 0.000 0.218 61 P C 1.238 178.534 177.300 -0.006 0.000 1.150 61 P CA 1.758 64.859 63.100 0.001 0.000 0.841 61 P CB 0.058 31.761 31.700 0.004 0.000 0.784 62 T N -4.799 109.749 114.554 -0.010 0.000 2.962 62 T HA -0.108 4.242 4.350 0.000 0.000 0.270 62 T C 1.591 176.273 174.700 -0.029 0.000 1.088 62 T CA 1.650 63.740 62.100 -0.017 0.000 1.127 62 T CB -1.430 67.431 68.868 -0.013 0.000 0.883 62 T HN 0.235 nan 8.240 nan 0.000 0.493 63 T N -0.589 113.947 114.554 -0.029 0.000 3.107 63 T HA 0.278 4.628 4.350 0.000 0.000 0.249 63 T C 0.519 175.180 174.700 -0.065 0.000 1.096 63 T CA -0.387 61.687 62.100 -0.044 0.000 1.012 63 T CB -0.342 68.507 68.868 -0.032 0.000 0.977 63 T HN 0.201 nan 8.240 nan 0.000 0.527 64 V N 2.458 122.344 119.914 -0.046 0.000 2.258 64 V HA 0.567 4.688 4.120 0.000 0.000 0.258 64 V C 0.102 176.170 176.094 -0.044 0.000 1.121 64 V CA -0.423 61.854 62.300 -0.040 0.000 0.942 64 V CB -0.060 31.774 31.823 0.019 0.000 1.170 64 V HN 0.510 nan 8.190 nan 0.000 0.487 65 S N 3.005 118.611 115.700 -0.157 0.000 2.569 65 S HA 0.689 5.159 4.470 0.000 0.000 0.280 65 S C -0.642 173.735 174.600 -0.371 0.000 1.111 65 S CA -0.369 57.728 58.200 -0.172 0.000 0.887 65 S CB 1.567 64.629 63.200 -0.230 0.000 1.095 65 S HN 0.491 nan 8.310 nan 0.000 0.476 66 Y N 1.968 122.105 120.300 -0.271 0.000 2.641 66 Y HA 0.499 5.049 4.550 0.000 0.000 0.248 66 Y C -0.020 175.697 175.900 -0.306 0.000 1.170 66 Y CA -0.362 57.596 58.100 -0.237 0.000 1.201 66 Y CB 0.669 39.096 38.460 -0.056 0.000 1.232 66 Y HN 0.433 nan 8.280 nan 0.000 0.537 67 I N 0.858 121.228 120.570 -0.333 0.000 2.392 67 I HA 0.278 4.448 4.170 0.000 0.000 0.295 67 I C -0.746 175.103 176.117 -0.447 0.000 0.985 67 I CA -0.563 60.625 61.300 -0.187 0.000 1.221 67 I CB 1.014 38.992 38.000 -0.036 0.000 1.366 67 I HN -0.086 nan 8.210 nan 0.000 0.467 68 F N 3.561 123.534 119.950 0.037 0.000 2.563 68 F HA 0.387 4.914 4.527 0.000 0.000 0.316 68 F C -0.136 175.681 175.800 0.029 0.000 1.076 68 F CA -0.630 57.386 58.000 0.026 0.000 0.921 68 F CB 1.695 40.678 39.000 -0.028 0.000 1.209 68 F HN 0.256 nan 8.300 nan 0.000 0.462 69 C N 4.534 124.011 119.300 0.296 0.000 2.206 69 C HA 0.362 4.822 4.460 0.000 0.000 0.324 69 C C 1.729 176.800 174.990 0.136 0.000 1.120 69 C CA -0.658 58.500 59.018 0.234 0.000 1.546 69 C CB -1.061 26.860 27.740 0.302 0.000 2.023 69 C HN 0.650 nan 8.230 nan 0.000 0.448 70 I N 2.112 122.707 120.570 0.041 0.000 2.277 70 I HA -0.006 4.164 4.170 0.000 0.000 0.243 70 I C 1.478 177.614 176.117 0.033 0.000 1.094 70 I CA 1.383 62.704 61.300 0.036 0.000 1.393 70 I CB -0.795 37.223 38.000 0.029 0.000 1.078 70 I HN 0.721 nan 8.210 nan 0.000 0.417 71 S N -0.670 115.048 115.700 0.030 0.000 2.671 71 S HA 0.431 4.901 4.470 0.000 0.000 0.277 71 S C 0.553 175.204 174.600 0.086 0.000 1.165 71 S CA -0.754 57.473 58.200 0.044 0.000 0.822 71 S CB 2.463 65.669 63.200 0.010 0.000 1.150 71 S HN 0.040 nan 8.310 nan 0.000 0.479 72 R N 0.718 121.271 120.500 0.089 0.000 2.154 72 R HA -0.098 4.242 4.340 0.000 0.000 0.248 72 R C 1.865 178.251 176.300 0.142 0.000 1.155 72 R CA 2.974 59.144 56.100 0.116 0.000 0.979 72 R CB -1.243 29.111 30.300 0.090 0.000 0.869 72 R HN 0.903 nan 8.270 nan 0.000 0.452 73 T N -3.327 111.288 114.554 0.102 0.000 3.018 73 T HA 0.296 4.646 4.350 0.000 0.000 0.246 73 T C 0.608 175.344 174.700 0.060 0.000 1.026 73 T CA -0.244 61.917 62.100 0.101 0.000 1.081 73 T CB 0.129 69.035 68.868 0.064 0.000 0.970 73 T HN -0.015 nan 8.240 nan 0.000 0.475 74 I N 2.268 122.828 120.570 -0.017 0.000 2.365 74 I HA 0.597 4.767 4.170 0.000 0.000 0.291 74 I C 0.736 176.633 176.117 -0.367 0.000 1.004 74 I CA -0.206 61.026 61.300 -0.113 0.000 1.311 74 I CB 1.307 39.268 38.000 -0.066 0.000 1.401 74 I HN 0.334 nan 8.210 nan 0.000 0.491 75 G N 6.420 114.772 108.800 -0.746 0.000 2.495 75 G HA2 0.711 4.671 3.960 0.000 0.000 0.318 75 G HA3 0.711 4.671 3.960 0.000 0.000 0.318 75 G C -1.198 173.334 174.900 -0.614 0.000 1.257 75 G CA -0.619 43.530 45.100 -1.585 0.000 0.962 75 G HN 0.516 nan 8.290 nan 0.000 0.483 76 M N 2.972 122.350 119.600 -0.371 0.000 2.326 76 M HA 0.599 5.079 4.480 0.000 0.000 0.292 76 M C -1.783 174.482 176.300 -0.058 0.000 1.081 76 M CA -0.889 54.258 55.300 -0.256 0.000 0.919 76 M CB 2.263 34.684 32.600 -0.300 0.000 1.634 76 M HN 0.490 nan 8.290 nan 0.000 0.451 77 V N 5.854 125.703 119.914 -0.109 0.000 2.581 77 V HA 0.775 4.895 4.120 0.000 0.000 0.303 77 V C -1.362 174.734 176.094 0.003 0.000 1.041 77 V CA -0.335 61.976 62.300 0.019 0.000 0.907 77 V CB 2.072 33.890 31.823 -0.008 0.000 0.994 77 V HN 0.739 nan 8.190 nan 0.000 0.442 78 V N 5.601 125.606 119.914 0.153 0.000 2.495 78 V HA 0.500 4.620 4.120 0.000 0.000 0.298 78 V C -0.326 175.843 176.094 0.125 0.000 1.031 78 V CA -0.720 61.661 62.300 0.134 0.000 0.871 78 V CB 1.809 33.778 31.823 0.243 0.000 0.988 78 V HN 0.953 nan 8.190 nan 0.000 0.432 79 N N 3.081 121.800 118.700 0.031 0.000 2.546 79 N HA 0.727 5.468 4.740 0.000 0.000 0.238 79 N C 0.109 175.623 175.510 0.007 0.000 0.984 79 N CA 0.278 53.317 53.050 -0.019 0.000 0.935 79 N CB 1.483 39.947 38.487 -0.037 0.000 1.122 79 N HN 1.139 nan 8.380 nan 0.000 0.510 80 G N 1.909 110.729 108.800 0.033 0.000 2.337 80 G HA2 0.080 4.040 3.960 0.000 0.000 0.298 80 G HA3 0.080 4.040 3.960 0.000 0.000 0.298 80 G C -3.170 171.828 174.900 0.164 0.000 1.335 80 G CA -0.974 44.163 45.100 0.061 0.000 0.875 80 G HN 0.149 nan 8.290 nan 0.000 0.579 81 P HA 0.157 nan 4.420 nan 0.000 0.266 81 P C 0.993 178.411 177.300 0.197 0.000 1.186 81 P CA -0.293 62.900 63.100 0.156 0.000 0.767 81 P CB 0.677 32.423 31.700 0.076 0.000 0.820 82 I N 5.897 126.569 120.570 0.169 0.000 2.252 82 I HA -0.084 4.087 4.170 0.000 0.000 0.245 82 I C -0.852 175.274 176.117 0.015 0.000 1.102 82 I CA 1.228 62.544 61.300 0.027 0.000 1.385 82 I CB -1.377 36.558 38.000 -0.108 0.000 1.064 82 I HN 0.425 nan 8.210 nan 0.000 0.414 83 P HA -0.172 nan 4.420 nan 0.000 0.215 83 P C 0.998 178.286 177.300 -0.019 0.000 1.157 83 P CA 1.809 64.905 63.100 -0.007 0.000 0.868 83 P CB -0.115 31.581 31.700 -0.007 0.000 0.788 84 D N 0.053 120.447 120.400 -0.009 0.000 2.117 84 D HA -0.087 4.553 4.640 0.000 0.000 0.197 84 D C 2.254 178.533 176.300 -0.035 0.000 0.987 84 D CA 1.601 55.586 54.000 -0.026 0.000 0.829 84 D CB -0.935 39.856 40.800 -0.016 0.000 0.961 84 D HN 0.106 nan 8.370 nan 0.000 0.460 85 A N 0.778 123.598 122.820 -0.001 0.000 1.883 85 A HA -0.227 4.093 4.320 0.000 0.000 0.217 85 A C 2.158 179.623 177.584 -0.199 0.000 1.186 85 A CA 1.544 53.567 52.037 -0.022 0.000 0.624 85 A CB -0.474 18.616 19.000 0.149 0.000 0.822 85 A HN 0.135 nan 8.150 nan 0.000 0.444 86 R N -0.883 119.542 120.500 -0.125 0.000 2.115 86 R HA -0.124 4.216 4.340 0.000 0.000 0.230 86 R C 2.216 178.408 176.300 -0.181 0.000 1.111 86 R CA 1.404 57.395 56.100 -0.182 0.000 0.976 86 R CB -0.440 29.841 30.300 -0.032 0.000 0.870 86 R HN 0.817 nan 8.270 nan 0.000 0.445 87 N N 0.579 119.208 118.700 -0.118 0.000 2.084 87 N HA -0.178 4.562 4.740 0.000 0.000 0.190 87 N C 1.777 177.226 175.510 -0.102 0.000 1.030 87 N CA 1.361 54.356 53.050 -0.092 0.000 0.849 87 N CB -0.044 38.399 38.487 -0.073 0.000 1.012 87 N HN 0.191 nan 8.380 nan 0.000 0.423 88 A N 0.413 123.163 122.820 -0.116 0.000 1.933 88 A HA 0.024 4.344 4.320 0.000 0.000 0.218 88 A C 2.338 179.829 177.584 -0.155 0.000 1.175 88 A CA 1.674 53.657 52.037 -0.091 0.000 0.628 88 A CB -1.116 17.841 19.000 -0.071 0.000 0.814 88 A HN 0.521 nan 8.150 nan 0.000 0.444 89 A N -0.475 122.136 122.820 -0.349 0.000 1.898 89 A HA 0.000 4.320 4.320 0.000 0.000 0.216 89 A C 2.129 179.575 177.584 -0.230 0.000 1.181 89 A CA 1.704 53.456 52.037 -0.474 0.000 0.620 89 A CB -0.620 17.682 19.000 -1.164 0.000 0.819 89 A HN 0.666 nan 8.150 nan 0.000 0.442 90 L N -0.273 120.845 121.223 -0.175 0.000 1.994 90 L HA -0.122 4.218 4.340 0.000 0.000 0.208 90 L C 2.400 179.235 176.870 -0.058 0.000 1.071 90 L CA 2.565 57.352 54.840 -0.088 0.000 0.745 90 L CB -0.739 41.280 42.059 -0.068 0.000 0.892 90 L HN 0.374 nan 8.230 nan 0.000 0.431 91 R N 0.307 120.776 120.500 -0.052 0.000 2.096 91 R HA -0.134 4.206 4.340 0.000 0.000 0.240 91 R C 2.144 178.427 176.300 -0.028 0.000 1.139 91 R CA 1.964 58.048 56.100 -0.027 0.000 0.952 91 R CB -1.163 29.132 30.300 -0.008 0.000 0.854 91 R HN 0.532 nan 8.270 nan 0.000 0.436 92 A N 0.514 123.317 122.820 -0.029 0.000 1.902 92 A HA -0.182 4.139 4.320 0.000 0.000 0.217 92 A C 2.057 179.623 177.584 -0.029 0.000 1.181 92 A CA 1.881 53.905 52.037 -0.022 0.000 0.623 92 A CB -0.446 18.588 19.000 0.057 0.000 0.818 92 A HN 0.427 nan 8.150 nan 0.000 0.443 93 K N -0.359 120.026 120.400 -0.024 0.000 2.057 93 K HA -0.045 4.275 4.320 0.000 0.000 0.207 93 K C 2.343 178.938 176.600 -0.010 0.000 1.049 93 K CA 1.097 57.377 56.287 -0.011 0.000 0.931 93 K CB -0.328 32.169 32.500 -0.005 0.000 0.714 93 K HN 0.446 nan 8.250 nan 0.000 0.440 94 A N 1.808 124.619 122.820 -0.015 0.000 1.858 94 A HA -0.196 4.124 4.320 0.000 0.000 0.216 94 A C 1.978 179.562 177.584 -0.001 0.000 1.190 94 A CA 1.460 53.490 52.037 -0.011 0.000 0.617 94 A CB -0.352 18.639 19.000 -0.016 0.000 0.827 94 A HN 0.176 nan 8.150 nan 0.000 0.443 95 E N -0.080 120.117 120.200 -0.005 0.000 2.085 95 E HA -0.188 4.162 4.350 0.000 0.000 0.194 95 E C 2.256 178.878 176.600 0.036 0.000 0.994 95 E CA 1.342 57.748 56.400 0.010 0.000 0.801 95 E CB -0.506 29.177 29.700 -0.028 0.000 0.743 95 E HN 0.597 nan 8.360 nan 0.000 0.453 96 A N 1.025 123.841 122.820 -0.008 0.000 2.014 96 A HA 0.079 4.400 4.320 0.000 0.000 0.218 96 A C 2.327 179.941 177.584 0.049 0.000 1.163 96 A CA 1.471 53.497 52.037 -0.018 0.000 0.652 96 A CB -0.227 18.734 19.000 -0.064 0.000 0.808 96 A HN 0.251 nan 8.150 nan 0.000 0.449 97 A N -0.264 122.582 122.820 0.044 0.000 1.874 97 A HA -0.086 4.234 4.320 0.000 0.000 0.214 97 A C 2.031 179.663 177.584 0.081 0.000 1.189 97 A CA 1.486 53.554 52.037 0.052 0.000 0.615 97 A CB -0.470 18.540 19.000 0.017 0.000 0.830 97 A HN 0.599 nan 8.150 nan 0.000 0.443 98 E N -1.076 119.165 120.200 0.068 0.000 2.077 98 E HA -0.218 4.132 4.350 0.000 0.000 0.193 98 E C 1.796 178.457 176.600 0.103 0.000 0.989 98 E CA 1.369 57.811 56.400 0.069 0.000 0.800 98 E CB -0.287 29.434 29.700 0.035 0.000 0.746 98 E HN 0.525 nan 8.360 nan 0.000 0.452 99 F N 1.888 121.834 119.950 -0.007 0.000 2.120 99 F HA -0.232 4.295 4.527 0.000 0.000 0.300 99 F C 2.465 178.241 175.800 -0.042 0.000 1.095 99 F CA 1.988 60.002 58.000 0.024 0.000 1.249 99 F CB -0.302 38.696 39.000 -0.004 0.000 0.995 99 F HN -0.031 nan 8.300 nan 0.000 0.480 100 R N -0.262 120.411 120.500 0.288 0.000 2.080 100 R HA -0.253 4.087 4.340 0.000 0.000 0.236 100 R C 2.215 178.537 176.300 0.036 0.000 1.137 100 R CA 2.250 58.451 56.100 0.169 0.000 0.943 100 R CB -1.773 28.616 30.300 0.149 0.000 0.846 100 R HN 0.485 nan 8.270 nan 0.000 0.431 101 Y N 1.064 121.315 120.300 -0.082 0.000 2.128 101 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 101 Y C 1.698 177.454 175.900 -0.241 0.000 1.154 101 Y CA 2.317 60.342 58.100 -0.126 0.000 1.149 101 Y CB -0.093 38.301 38.460 -0.110 0.000 0.976 101 Y HN 0.082 nan 8.280 nan 0.000 0.505 102 K N -1.537 118.599 120.400 -0.440 0.000 2.103 102 K HA -0.118 4.202 4.320 0.000 0.000 0.204 102 K C 1.082 177.083 176.600 -0.998 0.000 1.052 102 K CA 1.583 57.363 56.287 -0.846 0.000 0.945 102 K CB -0.180 31.660 32.500 -1.100 0.000 0.722 102 K HN 0.363 nan 8.250 nan 0.000 0.443 103 Y N -0.938 119.098 120.300 -0.439 0.000 2.481 103 Y HA 0.269 4.819 4.550 0.000 0.000 0.247 103 Y C 1.264 177.075 175.900 -0.147 0.000 1.151 103 Y CA -0.092 57.763 58.100 -0.408 0.000 1.238 103 Y CB 0.851 38.807 38.460 -0.840 0.000 1.179 103 Y HN 0.180 nan 8.280 nan 0.000 0.524 104 G N 0.326 109.106 108.800 -0.033 0.000 2.162 104 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 104 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 104 G C -0.205 174.852 174.900 0.262 0.000 0.976 104 G CA 0.664 45.820 45.100 0.094 0.000 0.655 104 G HN 0.568 nan 8.290 nan 0.000 0.533 105 Y N -1.937 118.474 120.300 0.186 0.000 2.609 105 Y HA 0.666 5.216 4.550 0.000 0.000 0.336 105 Y C -0.643 175.434 175.900 0.295 0.000 1.129 105 Y CA -1.894 56.327 58.100 0.202 0.000 1.040 105 Y CB 0.589 39.154 38.460 0.174 0.000 1.310 105 Y HN -0.037 nan 8.280 nan 0.000 0.460 106 D N 3.139 123.714 120.400 0.291 0.000 2.493 106 D HA 0.040 4.680 4.640 0.000 0.000 0.240 106 D C -0.086 176.156 176.300 -0.097 0.000 1.142 106 D CA 0.533 54.598 54.000 0.109 0.000 0.872 106 D CB 0.841 41.702 40.800 0.101 0.000 1.173 106 D HN 0.827 nan 8.370 nan 0.000 0.467 107 M N 4.134 123.482 119.600 -0.419 0.000 2.269 107 M HA 0.131 4.612 4.480 0.000 0.000 0.350 107 M C -2.354 173.626 176.300 -0.534 0.000 1.429 107 M CA -0.651 54.014 55.300 -1.058 0.000 1.063 107 M CB 0.645 32.632 32.600 -1.021 0.000 1.841 107 M HN 0.003 nan 8.290 nan 0.000 0.455 108 P HA 0.068 nan 4.420 nan 0.000 0.276 108 P C 0.279 177.401 177.300 -0.296 0.000 1.230 108 P CA -0.467 62.487 63.100 -0.243 0.000 0.776 108 P CB 0.817 32.425 31.700 -0.153 0.000 0.888 109 C N 3.602 122.784 119.300 -0.196 0.000 2.363 109 C HA -0.228 4.232 4.460 0.000 0.000 0.274 109 C C 2.292 177.080 174.990 -0.337 0.000 1.183 109 C CA 2.228 61.139 59.018 -0.178 0.000 1.771 109 C CB -1.508 26.242 27.740 0.017 0.000 2.059 109 C HN 0.723 nan 8.230 nan 0.000 0.455 110 D N 0.457 120.545 120.400 -0.519 0.000 2.144 110 D HA -0.120 4.520 4.640 0.000 0.000 0.199 110 D C 2.144 178.141 176.300 -0.505 0.000 0.984 110 D CA 1.845 55.298 54.000 -0.911 0.000 0.834 110 D CB -0.905 39.144 40.800 -1.252 0.000 0.955 110 D HN 0.464 nan 8.370 nan 0.000 0.465 111 V N 1.082 120.753 119.914 -0.405 0.000 2.295 111 V HA -0.217 3.903 4.120 0.000 0.000 0.246 111 V C 2.675 178.522 176.094 -0.413 0.000 1.049 111 V CA 1.392 63.483 62.300 -0.348 0.000 1.024 111 V CB -0.728 30.909 31.823 -0.310 0.000 0.648 111 V HN 0.153 nan 8.190 nan 0.000 0.447 112 L N 1.113 122.047 121.223 -0.481 0.000 2.079 112 L HA -0.121 4.219 4.340 0.000 0.000 0.210 112 L C 2.379 178.835 176.870 -0.690 0.000 1.081 112 L CA 2.408 56.920 54.840 -0.546 0.000 0.752 112 L CB -0.998 40.700 42.059 -0.602 0.000 0.896 112 L HN 0.215 nan 8.230 nan 0.000 0.433 113 A N -0.459 121.930 122.820 -0.719 0.000 1.873 113 A HA -0.245 4.076 4.320 0.000 0.000 0.215 113 A C 2.465 179.712 177.584 -0.561 0.000 1.186 113 A CA 1.867 53.561 52.037 -0.571 0.000 0.616 113 A CB -0.674 18.285 19.000 -0.069 0.000 0.823 113 A HN 0.516 nan 8.150 nan 0.000 0.442 114 K N -0.600 119.337 120.400 -0.773 0.000 2.044 114 K HA -0.268 4.052 4.320 0.000 0.000 0.210 114 K C 2.308 178.587 176.600 -0.535 0.000 1.049 114 K CA 1.900 57.587 56.287 -1.000 0.000 0.927 114 K CB -0.175 31.883 32.500 -0.738 0.000 0.713 114 K HN 0.282 nan 8.250 nan 0.000 0.443 115 R N 0.614 120.881 120.500 -0.388 0.000 2.083 115 R HA -0.078 4.262 4.340 0.000 0.000 0.237 115 R C 2.143 178.308 176.300 -0.226 0.000 1.137 115 R CA 1.894 57.840 56.100 -0.255 0.000 0.951 115 R CB -0.399 29.780 30.300 -0.201 0.000 0.851 115 R HN 0.245 nan 8.270 nan 0.000 0.434 116 M N -0.137 119.317 119.600 -0.244 0.000 2.229 116 M HA 0.045 4.525 4.480 0.000 0.000 0.264 116 M C 2.175 178.404 176.300 -0.119 0.000 1.063 116 M CA 1.641 56.859 55.300 -0.138 0.000 1.114 116 M CB -1.108 31.453 32.600 -0.065 0.000 1.387 116 M HN 0.343 nan 8.290 nan 0.000 0.420 117 A N 0.614 123.331 122.820 -0.172 0.000 1.898 117 A HA -0.148 4.172 4.320 0.000 0.000 0.216 117 A C 2.018 179.514 177.584 -0.147 0.000 1.181 117 A CA 1.735 53.700 52.037 -0.119 0.000 0.620 117 A CB -1.014 17.880 19.000 -0.176 0.000 0.819 117 A HN 0.594 nan 8.150 nan 0.000 0.442 118 N N -0.501 118.082 118.700 -0.196 0.000 2.166 118 N HA -0.141 4.599 4.740 0.000 0.000 0.186 118 N C 1.433 176.815 175.510 -0.214 0.000 1.019 118 N CA 1.092 54.039 53.050 -0.170 0.000 0.856 118 N CB -0.175 38.217 38.487 -0.159 0.000 0.993 118 N HN 0.254 nan 8.380 nan 0.000 0.426 119 L N 0.764 121.839 121.223 -0.247 0.000 2.083 119 L HA -0.078 4.262 4.340 0.000 0.000 0.209 119 L C 2.285 178.690 176.870 -0.776 0.000 1.083 119 L CA 1.480 56.087 54.840 -0.388 0.000 0.752 119 L CB -0.739 41.177 42.059 -0.239 0.000 0.899 119 L HN 0.043 nan 8.230 nan 0.000 0.433 120 S N -1.272 114.138 115.700 -0.483 0.000 2.371 120 S HA -0.190 4.281 4.470 0.000 0.000 0.224 120 S C 1.844 176.247 174.600 -0.327 0.000 1.029 120 S CA 0.691 58.634 58.200 -0.428 0.000 0.978 120 S CB -0.244 62.903 63.200 -0.088 0.000 0.833 120 S HN 0.458 nan 8.310 nan 0.000 0.466 121 Q N 1.289 120.968 119.800 -0.202 0.000 2.173 121 Q HA -0.175 4.165 4.340 0.000 0.000 0.208 121 Q C 1.966 177.881 176.000 -0.141 0.000 0.989 121 Q CA 1.511 57.250 55.803 -0.106 0.000 0.872 121 Q CB -0.492 28.205 28.738 -0.068 0.000 0.909 121 Q HN 0.571 nan 8.270 nan 0.000 0.420 122 I N 0.032 120.446 120.570 -0.260 0.000 2.179 122 I HA -0.303 3.867 4.170 0.000 0.000 0.242 122 I C 1.916 177.979 176.117 -0.090 0.000 1.088 122 I CA 1.189 62.373 61.300 -0.193 0.000 1.357 122 I CB -0.553 37.306 38.000 -0.234 0.000 1.051 122 I HN 0.161 nan 8.210 nan 0.000 0.409 123 Y N 0.399 120.667 120.300 -0.054 0.000 2.465 123 Y HA -0.188 4.362 4.550 0.000 0.000 0.289 123 Y C 2.741 178.602 175.900 -0.065 0.000 1.150 123 Y CA 0.823 58.872 58.100 -0.087 0.000 1.293 123 Y CB -1.923 36.480 38.460 -0.095 0.000 0.977 123 Y HN 0.131 nan 8.280 nan 0.000 0.556 124 T N -0.868 113.718 114.554 0.054 0.000 3.023 124 T HA -0.125 4.225 4.350 0.000 0.000 0.266 124 T C 1.848 176.523 174.700 -0.042 0.000 1.093 124 T CA 1.279 63.382 62.100 0.004 0.000 1.129 124 T CB 0.064 68.931 68.868 -0.002 0.000 0.899 124 T HN 0.444 nan 8.240 nan 0.000 0.491 125 Q N -0.295 119.493 119.800 -0.020 0.000 2.442 125 Q HA 0.190 4.530 4.340 0.000 0.000 0.228 125 Q C 0.328 176.337 176.000 0.015 0.000 0.902 125 Q CA -0.043 55.744 55.803 -0.027 0.000 0.933 125 Q CB 0.644 29.377 28.738 -0.009 0.000 1.071 125 Q HN 0.229 nan 8.270 nan 0.000 0.562 126 R N 0.234 120.773 120.500 0.065 0.000 2.298 126 R HA 0.298 4.638 4.340 0.000 0.000 0.310 126 R C 0.446 176.822 176.300 0.127 0.000 1.068 126 R CA 0.323 56.507 56.100 0.139 0.000 0.957 126 R CB 1.239 31.683 30.300 0.239 0.000 1.003 126 R HN 0.209 nan 8.270 nan 0.000 0.454 127 A N 3.530 126.441 122.820 0.151 0.000 2.015 127 A HA -0.183 4.137 4.320 0.000 0.000 0.219 127 A C 1.711 179.383 177.584 0.147 0.000 1.163 127 A CA 0.962 53.069 52.037 0.117 0.000 0.646 127 A CB -0.467 18.587 19.000 0.090 0.000 0.806 127 A HN 0.916 nan 8.150 nan 0.000 0.448 128 Y N -3.021 117.283 120.300 0.006 0.000 2.519 128 Y HA 0.377 4.927 4.550 0.000 0.000 0.287 128 Y C 0.715 176.604 175.900 -0.018 0.000 1.128 128 Y CA -0.294 57.802 58.100 -0.006 0.000 1.282 128 Y CB -0.032 38.424 38.460 -0.007 0.000 1.027 128 Y HN 0.038 nan 8.280 nan 0.000 0.551 129 M N 3.546 122.762 119.600 -0.640 0.000 2.209 129 M HA 0.276 4.756 4.480 0.000 0.000 0.355 129 M C -0.160 175.968 176.300 -0.286 0.000 1.171 129 M CA -0.504 54.431 55.300 -0.609 0.000 1.069 129 M CB 1.431 33.680 32.600 -0.585 0.000 1.622 129 M HN 0.403 nan 8.290 nan 0.000 0.459 130 R N 3.471 123.794 120.500 -0.296 0.000 2.457 130 R HA 0.724 5.064 4.340 0.000 0.000 0.284 130 R C -2.766 173.421 176.300 -0.188 0.000 1.024 130 R CA -1.422 54.579 56.100 -0.165 0.000 1.025 130 R CB 0.043 30.268 30.300 -0.125 0.000 1.063 130 R HN 0.254 nan 8.270 nan 0.000 0.493 131 P HA 0.070 nan 4.420 nan 0.000 0.272 131 P C -0.811 176.472 177.300 -0.029 0.000 1.230 131 P CA -0.372 62.761 63.100 0.055 0.000 0.788 131 P CB 0.545 32.291 31.700 0.077 0.000 0.949 132 L N 1.191 122.423 121.223 0.016 0.000 2.276 132 L HA 0.358 4.698 4.340 0.000 0.000 0.286 132 L C 1.420 178.272 176.870 -0.031 0.000 1.061 132 L CA -0.335 54.489 54.840 -0.027 0.000 0.807 132 L CB 0.673 42.733 42.059 0.002 0.000 1.177 132 L HN 0.510 nan 8.230 nan 0.000 0.429 133 G N 4.072 112.854 108.800 -0.031 0.000 3.197 133 G HA2 0.373 4.333 3.960 0.000 0.000 0.257 133 G HA3 0.373 4.333 3.960 0.000 0.000 0.257 133 G C -0.122 174.752 174.900 -0.044 0.000 0.835 133 G CA 0.021 45.099 45.100 -0.036 0.000 2.001 133 G HN 0.424 nan 8.290 nan 0.000 0.625 134 V N -1.616 118.254 119.914 -0.074 0.000 3.188 134 V HA 0.725 4.845 4.120 0.000 0.000 0.305 134 V C -0.766 175.273 176.094 -0.092 0.000 1.232 134 V CA -1.594 60.673 62.300 -0.055 0.000 1.043 134 V CB 2.120 33.936 31.823 -0.012 0.000 1.068 134 V HN 0.103 nan 8.190 nan 0.000 0.439 135 I N 2.535 123.068 120.570 -0.061 0.000 2.436 135 I HA 0.528 4.698 4.170 0.000 0.000 0.289 135 I C -0.989 175.099 176.117 -0.049 0.000 1.010 135 I CA -0.600 60.673 61.300 -0.047 0.000 1.098 135 I CB 1.948 39.933 38.000 -0.025 0.000 1.266 135 I HN 0.494 nan 8.210 nan 0.000 0.434 136 L N 5.793 126.986 121.223 -0.049 0.000 2.313 136 L HA 0.530 4.870 4.340 0.000 0.000 0.283 136 L C -0.337 176.371 176.870 -0.271 0.000 1.013 136 L CA -0.446 54.258 54.840 -0.225 0.000 0.816 136 L CB 1.714 43.623 42.059 -0.250 0.000 1.236 136 L HN 0.495 nan 8.230 nan 0.000 0.419 137 T N 2.848 117.170 114.554 -0.387 0.000 2.772 137 T HA 0.574 4.924 4.350 0.000 0.000 0.288 137 T C -0.564 173.891 174.700 -0.408 0.000 0.994 137 T CA -0.260 61.698 62.100 -0.236 0.000 0.951 137 T CB 0.443 69.228 68.868 -0.137 0.000 0.933 137 T HN 0.098 nan 8.240 nan 0.000 0.447 138 F N 2.672 122.662 119.950 0.067 0.000 2.443 138 F HA 0.680 5.207 4.527 0.000 0.000 0.335 138 F C 0.339 176.165 175.800 0.043 0.000 1.104 138 F CA -0.946 57.068 58.000 0.024 0.000 1.013 138 F CB 1.636 40.663 39.000 0.045 0.000 1.136 138 F HN 0.339 nan 8.300 nan 0.000 0.470 139 V N -0.076 119.906 119.914 0.114 0.000 3.007 139 V HA 0.980 5.100 4.120 0.000 0.000 0.311 139 V C -0.668 175.451 176.094 0.042 0.000 1.120 139 V CA -0.685 61.666 62.300 0.084 0.000 0.980 139 V CB 1.381 33.233 31.823 0.048 0.000 1.033 139 V HN 0.997 nan 8.190 nan 0.000 0.429 140 S N 1.304 117.057 115.700 0.088 0.000 2.660 140 S HA 0.586 5.056 4.470 0.000 0.000 0.264 140 S C -1.382 173.271 174.600 0.088 0.000 1.131 140 S CA -0.187 58.062 58.200 0.083 0.000 0.846 140 S CB 1.324 64.557 63.200 0.054 0.000 1.151 140 S HN 1.743 nan 8.310 nan 0.000 0.486 141 V N 2.031 121.993 119.914 0.079 0.000 2.225 141 V HA 0.393 4.513 4.120 0.000 0.000 0.264 141 V C -0.089 176.045 176.094 0.066 0.000 1.067 141 V CA -0.348 61.995 62.300 0.072 0.000 0.903 141 V CB -0.210 31.654 31.823 0.068 0.000 1.136 141 V HN 0.934 nan 8.190 nan 0.000 0.456 142 D N 2.480 122.920 120.400 0.067 0.000 2.571 142 D HA -0.087 4.554 4.640 0.000 0.000 0.231 142 D C 1.476 177.803 176.300 0.046 0.000 1.133 142 D CA 0.323 54.353 54.000 0.051 0.000 0.862 142 D CB 0.896 41.727 40.800 0.051 0.000 1.179 142 D HN 0.775 nan 8.370 nan 0.000 0.474 143 E N 4.071 124.294 120.200 0.040 0.000 2.482 143 E HA -0.113 4.237 4.350 0.000 0.000 0.200 143 E C 1.586 178.198 176.600 0.019 0.000 1.147 143 E CA 0.008 56.427 56.400 0.032 0.000 0.912 143 E CB -0.443 29.276 29.700 0.033 0.000 0.938 143 E HN 0.600 nan 8.360 nan 0.000 0.519 144 L N 0.445 121.689 121.223 0.036 0.000 2.494 144 L HA -0.396 3.944 4.340 0.000 0.000 0.217 144 L C 1.456 178.361 176.870 0.058 0.000 1.089 144 L CA 1.623 56.496 54.840 0.055 0.000 0.828 144 L CB -1.869 40.245 42.059 0.090 0.000 0.889 144 L HN 0.670 nan 8.230 nan 0.000 0.450 145 G N -1.808 107.027 108.800 0.057 0.000 2.587 145 G HA2 -0.191 3.769 3.960 0.000 0.000 0.212 145 G HA3 -0.191 3.769 3.960 0.000 0.000 0.212 145 G C -2.672 172.269 174.900 0.068 0.000 1.327 145 G CA -0.536 44.597 45.100 0.055 0.000 0.898 145 G HN 0.087 nan 8.290 nan 0.000 0.551 146 P HA 0.374 nan 4.420 nan 0.000 0.261 146 P C -0.389 176.955 177.300 0.073 0.000 1.183 146 P CA 0.736 63.871 63.100 0.058 0.000 0.761 146 P CB 0.826 32.548 31.700 0.036 0.000 0.785 147 S N 2.844 118.605 115.700 0.103 0.000 2.541 147 S HA 0.636 5.106 4.470 0.000 0.000 0.280 147 S C -0.555 174.126 174.600 0.134 0.000 1.112 147 S CA -0.533 57.755 58.200 0.148 0.000 0.925 147 S CB 0.993 64.395 63.200 0.337 0.000 1.067 147 S HN 0.226 nan 8.310 nan 0.000 0.479 148 I N 2.864 123.433 120.570 -0.001 0.000 2.468 148 I HA 0.436 4.606 4.170 0.000 0.000 0.285 148 I C -1.709 174.339 176.117 -0.116 0.000 1.039 148 I CA -0.561 60.757 61.300 0.030 0.000 1.074 148 I CB 1.325 39.334 38.000 0.014 0.000 1.228 148 I HN 0.562 nan 8.210 nan 0.000 0.436 149 Y N 4.910 125.368 120.300 0.263 0.000 2.406 149 Y HA 0.524 5.074 4.550 0.000 0.000 0.340 149 Y C -0.208 175.939 175.900 0.413 0.000 0.975 149 Y CA -0.726 57.577 58.100 0.338 0.000 1.056 149 Y CB 2.376 41.014 38.460 0.297 0.000 1.210 149 Y HN 0.424 nan 8.280 nan 0.000 0.448 150 K N 1.731 122.464 120.400 0.557 0.000 2.371 150 K HA 0.738 5.058 4.320 0.000 0.000 0.251 150 K C -0.995 175.898 176.600 0.489 0.000 0.934 150 K CA -0.574 55.973 56.287 0.432 0.000 0.798 150 K CB 1.682 34.324 32.500 0.236 0.000 1.204 150 K HN 0.743 nan 8.250 nan 0.000 0.427 151 T N -0.308 114.482 114.554 0.393 0.000 2.916 151 T HA 0.574 4.924 4.350 0.000 0.000 0.292 151 T C -0.799 174.039 174.700 0.231 0.000 1.055 151 T CA -0.754 61.567 62.100 0.368 0.000 1.009 151 T CB 1.563 70.627 68.868 0.328 0.000 1.118 151 T HN 0.665 nan 8.240 nan 0.000 0.497 152 D N 0.586 121.112 120.400 0.211 0.000 2.727 152 D HA 0.535 5.175 4.640 0.000 0.000 0.264 152 D C -2.404 173.837 176.300 -0.098 0.000 1.101 152 D CA -2.096 51.899 54.000 -0.009 0.000 1.122 152 D CB 0.190 41.039 40.800 0.082 0.000 1.390 152 D HN 0.268 nan 8.370 nan 0.000 0.606 153 P HA 0.179 nan 4.420 nan 0.000 0.241 153 P C 0.603 177.916 177.300 0.022 0.000 1.191 153 P CA 0.802 63.781 63.100 -0.203 0.000 0.771 153 P CB 0.137 31.624 31.700 -0.355 0.000 0.929 154 A N -0.442 122.486 122.820 0.180 0.000 2.178 154 A HA 0.424 4.744 4.320 0.000 0.000 0.211 154 A C 1.712 179.418 177.584 0.203 0.000 1.157 154 A CA 0.852 53.056 52.037 0.278 0.000 0.780 154 A CB -1.131 18.112 19.000 0.406 0.000 0.828 154 A HN 0.231 nan 8.150 nan 0.000 0.476 155 G N -2.373 106.534 108.800 0.179 0.000 2.132 155 G HA2 -0.297 3.663 3.960 0.000 0.000 0.234 155 G HA3 -0.297 3.663 3.960 0.000 0.000 0.234 155 G C -0.020 175.021 174.900 0.236 0.000 0.989 155 G CA 0.326 45.504 45.100 0.131 0.000 0.676 155 G HN 0.900 nan 8.290 nan 0.000 0.522 156 Y N 0.896 121.307 120.300 0.184 0.000 2.335 156 Y HA 0.679 5.229 4.550 0.000 0.000 0.323 156 Y C -0.050 176.047 175.900 0.328 0.000 1.224 156 Y CA -1.170 57.070 58.100 0.233 0.000 1.241 156 Y CB 0.886 39.469 38.460 0.205 0.000 1.235 156 Y HN 0.833 nan 8.280 nan 0.000 0.492 157 Y N 3.893 124.048 120.300 -0.241 0.000 2.592 157 Y HA 0.693 5.243 4.550 0.000 0.000 0.334 157 Y C -2.252 173.508 175.900 -0.235 0.000 1.136 157 Y CA -1.572 56.512 58.100 -0.027 0.000 1.042 157 Y CB 0.707 39.204 38.460 0.061 0.000 1.325 157 Y HN 0.744 nan 8.280 nan 0.000 0.457 158 V N 1.279 120.995 119.914 -0.329 0.000 3.282 158 V HA 0.892 5.012 4.120 0.000 0.000 0.295 158 V C -0.786 175.123 176.094 -0.309 0.000 1.451 158 V CA -0.168 61.816 62.300 -0.527 0.000 1.062 158 V CB 2.103 33.613 31.823 -0.522 0.000 1.128 158 V HN 1.565 nan 8.190 nan 0.000 0.456 159 G N 1.561 110.055 108.800 -0.509 0.000 2.367 159 G HA2 0.664 4.624 3.960 0.000 0.000 0.314 159 G HA3 0.664 4.624 3.960 0.000 0.000 0.314 159 G C -1.779 172.750 174.900 -0.619 0.000 1.130 159 G CA -0.244 44.343 45.100 -0.853 0.000 0.864 159 G HN 0.628 nan 8.290 nan 0.000 0.486 160 Y N -0.299 119.792 120.300 -0.349 0.000 2.598 160 Y HA 0.407 4.957 4.550 0.000 0.000 0.340 160 Y C 1.383 177.191 175.900 -0.153 0.000 1.038 160 Y CA -1.051 56.944 58.100 -0.175 0.000 1.100 160 Y CB 2.542 40.942 38.460 -0.100 0.000 1.281 160 Y HN 0.490 nan 8.280 nan 0.000 0.488 161 K N 1.078 121.523 120.400 0.075 0.000 2.243 161 K HA 0.472 4.792 4.320 0.000 0.000 0.201 161 K C -0.118 176.494 176.600 0.019 0.000 1.051 161 K CA 0.921 57.219 56.287 0.018 0.000 0.970 161 K CB 0.368 32.878 32.500 0.016 0.000 0.755 161 K HN 0.617 nan 8.250 nan 0.000 0.465 162 A N 0.058 122.914 122.820 0.060 0.000 2.583 162 A HA 0.527 4.848 4.320 0.000 0.000 0.292 162 A C -1.123 176.455 177.584 -0.010 0.000 1.045 162 A CA -0.589 51.452 52.037 0.008 0.000 0.672 162 A CB 1.773 20.763 19.000 -0.017 0.000 1.283 162 A HN -0.072 nan 8.150 nan 0.000 0.419 163 T N -1.020 113.468 114.554 -0.110 0.000 2.786 163 T HA 0.821 5.171 4.350 0.000 0.000 0.316 163 T C -1.461 173.137 174.700 -0.169 0.000 1.503 163 T CA 0.440 62.391 62.100 -0.249 0.000 1.019 163 T CB 1.462 69.885 68.868 -0.742 0.000 1.415 163 T HN 2.436 nan 8.240 nan 0.000 0.496 164 A N 1.482 124.206 122.820 -0.159 0.000 2.515 164 A HA 0.869 5.189 4.320 0.000 0.000 0.298 164 A C -0.802 176.730 177.584 -0.086 0.000 1.059 164 A CA -0.610 51.374 52.037 -0.088 0.000 0.698 164 A CB 1.996 20.976 19.000 -0.033 0.000 1.289 164 A HN 0.819 nan 8.150 nan 0.000 0.404 165 T N 0.044 114.562 114.554 -0.060 0.000 2.933 165 T HA 0.842 5.192 4.350 0.000 0.000 0.305 165 T C -0.034 174.650 174.700 -0.027 0.000 1.092 165 T CA 0.120 62.196 62.100 -0.039 0.000 1.008 165 T CB 1.744 70.583 68.868 -0.049 0.000 1.102 165 T HN 2.412 nan 8.240 nan 0.000 0.469 166 G N 2.617 111.412 108.800 -0.009 0.000 2.359 166 G HA2 0.215 4.175 3.960 0.000 0.000 0.303 166 G HA3 0.215 4.175 3.960 0.000 0.000 0.303 166 G C -2.743 172.160 174.900 0.006 0.000 1.293 166 G CA -0.743 44.350 45.100 -0.012 0.000 0.964 166 G HN 0.456 nan 8.290 nan 0.000 0.531 167 P HA 0.013 nan 4.420 nan 0.000 0.215 167 P C 1.172 178.482 177.300 0.016 0.000 1.153 167 P CA 1.406 64.513 63.100 0.013 0.000 0.853 167 P CB 0.114 31.818 31.700 0.007 0.000 0.788 168 K N 0.012 120.420 120.400 0.015 0.000 2.684 168 K HA 0.039 4.359 4.320 0.000 0.000 0.215 168 K C 1.684 178.296 176.600 0.020 0.000 1.073 168 K CA -0.120 56.178 56.287 0.019 0.000 1.197 168 K CB -0.088 32.427 32.500 0.025 0.000 0.955 168 K HN 0.111 nan 8.250 nan 0.000 0.473 169 Q N 1.461 121.270 119.800 0.016 0.000 2.077 169 Q HA -0.290 4.050 4.340 0.000 0.000 0.206 169 Q C 1.766 177.777 176.000 0.018 0.000 0.989 169 Q CA 1.929 57.739 55.803 0.013 0.000 0.853 169 Q CB 0.189 28.936 28.738 0.015 0.000 0.907 169 Q HN 0.308 nan 8.270 nan 0.000 0.418 170 Q N 0.538 120.350 119.800 0.021 0.000 2.084 170 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 170 Q C 1.756 177.773 176.000 0.029 0.000 0.978 170 Q CA 2.262 58.079 55.803 0.024 0.000 0.844 170 Q CB -0.084 28.667 28.738 0.021 0.000 0.898 170 Q HN 0.453 nan 8.270 nan 0.000 0.426 171 E N -0.152 120.065 120.200 0.028 0.000 2.031 171 E HA -0.157 4.193 4.350 0.000 0.000 0.193 171 E C 1.874 178.500 176.600 0.043 0.000 0.994 171 E CA 1.495 57.914 56.400 0.033 0.000 0.800 171 E CB -0.307 29.410 29.700 0.029 0.000 0.752 171 E HN 0.368 nan 8.360 nan 0.000 0.447 172 I N 0.960 121.556 120.570 0.043 0.000 2.163 172 I HA -0.257 3.913 4.170 0.000 0.000 0.243 172 I C 2.084 178.232 176.117 0.051 0.000 1.085 172 I CA 1.550 62.882 61.300 0.052 0.000 1.347 172 I CB -1.799 36.225 38.000 0.041 0.000 1.044 172 I HN 0.124 nan 8.210 nan 0.000 0.408 173 T N 1.392 115.969 114.554 0.038 0.000 2.652 173 T HA -0.171 4.179 4.350 0.000 0.000 0.267 173 T C 1.949 176.682 174.700 0.055 0.000 1.039 173 T CA 2.672 64.796 62.100 0.040 0.000 1.153 173 T CB -0.588 68.300 68.868 0.035 0.000 0.863 173 T HN 0.598 nan 8.240 nan 0.000 0.428 174 T N 1.397 115.982 114.554 0.052 0.000 2.821 174 T HA -0.122 4.229 4.350 0.000 0.000 0.267 174 T C 1.898 176.643 174.700 0.075 0.000 1.046 174 T CA 1.180 63.315 62.100 0.057 0.000 1.139 174 T CB -0.488 68.407 68.868 0.045 0.000 0.871 174 T HN 0.306 nan 8.240 nan 0.000 0.454 175 N N 1.758 120.508 118.700 0.083 0.000 2.043 175 N HA -0.083 4.658 4.740 0.000 0.000 0.193 175 N C 1.938 177.538 175.510 0.150 0.000 1.037 175 N CA 1.474 54.597 53.050 0.121 0.000 0.851 175 N CB -0.422 38.143 38.487 0.129 0.000 1.027 175 N HN 0.450 nan 8.380 nan 0.000 0.422 176 L N 1.041 122.329 121.223 0.108 0.000 2.046 176 L HA -0.106 4.234 4.340 0.000 0.000 0.208 176 L C 2.482 179.423 176.870 0.118 0.000 1.077 176 L CA 1.102 55.993 54.840 0.085 0.000 0.747 176 L CB -0.499 41.589 42.059 0.048 0.000 0.896 176 L HN 0.219 nan 8.230 nan 0.000 0.432 177 E N 0.303 120.561 120.200 0.096 0.000 2.086 177 E HA -0.271 4.079 4.350 0.000 0.000 0.200 177 E C 1.890 178.551 176.600 0.101 0.000 1.012 177 E CA 1.849 58.303 56.400 0.089 0.000 0.812 177 E CB -0.226 29.516 29.700 0.070 0.000 0.743 177 E HN 0.572 nan 8.360 nan 0.000 0.453 178 N N -0.216 118.551 118.700 0.111 0.000 2.025 178 N HA -0.159 4.581 4.740 0.000 0.000 0.194 178 N C 1.284 176.874 175.510 0.135 0.000 1.044 178 N CA 0.401 53.516 53.050 0.108 0.000 0.851 178 N CB -0.297 38.255 38.487 0.110 0.000 1.036 178 N HN 0.197 nan 8.380 nan 0.000 0.422 187 E N 2.094 121.923 120.200 -0.617 0.000 2.097 187 E HA -0.180 4.171 4.350 0.000 0.000 0.196 187 E C 2.026 178.550 176.600 -0.127 0.000 1.000 187 E CA 2.394 58.464 56.400 -0.550 0.000 0.804 187 E CB -0.022 29.241 29.700 -0.729 0.000 0.740 187 E HN -0.076 nan 8.360 nan 0.000 0.454 188 K N 0.063 120.414 120.400 -0.082 0.000 2.155 188 K HA -0.014 4.306 4.320 0.000 0.000 0.203 188 K C 2.088 178.754 176.600 0.110 0.000 1.052 188 K CA 0.501 56.801 56.287 0.022 0.000 0.948 188 K CB -0.288 32.222 32.500 0.018 0.000 0.728 188 K HN 0.081 nan 8.250 nan 0.000 0.448 189 V N 0.996 120.974 119.914 0.106 0.000 2.358 189 V HA -0.179 3.941 4.120 0.000 0.000 0.246 189 V C 2.417 178.623 176.094 0.188 0.000 1.047 189 V CA 1.247 63.617 62.300 0.116 0.000 1.035 189 V CB -0.373 31.505 31.823 0.091 0.000 0.658 189 V HN -0.058 nan 8.190 nan 0.000 0.452 190 V N -0.066 119.976 119.914 0.214 0.000 2.407 190 V HA -0.266 3.854 4.120 0.000 0.000 0.248 190 V C 2.373 178.579 176.094 0.186 0.000 1.055 190 V CA 2.004 64.434 62.300 0.216 0.000 1.049 190 V CB -0.687 31.310 31.823 0.290 0.000 0.662 190 V HN 0.620 nan 8.190 nan 0.000 0.455 191 E N -0.475 119.824 120.200 0.165 0.000 2.072 191 E HA -0.210 4.140 4.350 0.000 0.000 0.191 191 E C 2.046 178.760 176.600 0.190 0.000 0.985 191 E CA 1.462 57.947 56.400 0.142 0.000 0.801 191 E CB -0.246 29.512 29.700 0.096 0.000 0.750 191 E HN 0.614 nan 8.360 nan 0.000 0.452 192 F N 1.853 121.852 119.950 0.082 0.000 2.095 192 F HA -0.208 4.319 4.527 0.000 0.000 0.298 192 F C 2.136 178.027 175.800 0.152 0.000 1.104 192 F CA 1.456 59.530 58.000 0.123 0.000 1.232 192 F CB -0.584 38.452 39.000 0.060 0.000 0.987 192 F HN -0.051 nan 8.300 nan 0.000 0.475 193 A N 1.263 124.395 122.820 0.519 0.000 1.859 193 A HA -0.207 4.113 4.320 0.000 0.000 0.217 193 A C 2.361 180.056 177.584 0.184 0.000 1.198 193 A CA 2.378 54.620 52.037 0.342 0.000 0.629 193 A CB -1.421 17.709 19.000 0.217 0.000 0.830 193 A HN 0.513 nan 8.150 nan 0.000 0.446 194 I N -0.624 120.034 120.570 0.148 0.000 2.264 194 I HA -0.243 3.928 4.170 0.000 0.000 0.248 194 I C 2.607 178.800 176.117 0.127 0.000 1.111 194 I CA 1.687 63.064 61.300 0.128 0.000 1.382 194 I CB -0.907 37.165 38.000 0.119 0.000 1.060 194 I HN 0.291 nan 8.210 nan 0.000 0.418 195 T N -0.357 114.226 114.554 0.048 0.000 2.595 195 T HA -0.216 4.134 4.350 0.000 0.000 0.264 195 T C 1.872 176.495 174.700 -0.129 0.000 1.058 195 T CA 1.477 63.533 62.100 -0.072 0.000 1.166 195 T CB -0.506 68.250 68.868 -0.186 0.000 0.863 195 T HN 0.392 nan 8.240 nan 0.000 0.415 196 H N 0.246 119.185 119.070 -0.219 0.000 2.422 196 H HA -0.063 4.493 4.556 0.000 0.000 0.298 196 H C 2.332 177.642 175.328 -0.031 0.000 1.098 196 H CA 1.693 57.637 56.048 -0.173 0.000 1.315 196 H CB -0.309 29.288 29.762 -0.276 0.000 1.382 196 H HN 0.278 nan 8.280 nan 0.000 0.523 197 M N 0.793 120.481 119.600 0.147 0.000 2.149 197 M HA -0.119 4.361 4.480 0.000 0.000 0.261 197 M C 1.964 178.396 176.300 0.220 0.000 1.064 197 M CA 1.394 56.807 55.300 0.188 0.000 1.102 197 M CB -0.242 32.482 32.600 0.207 0.000 1.369 197 M HN 0.122 nan 8.290 nan 0.000 0.408 198 I N -0.175 120.490 120.570 0.158 0.000 2.233 198 I HA -0.237 3.933 4.170 0.000 0.000 0.243 198 I C 1.647 177.723 176.117 -0.068 0.000 1.093 198 I CA 1.095 62.388 61.300 -0.012 0.000 1.380 198 I CB -0.802 37.153 38.000 -0.076 0.000 1.067 198 I HN 0.241 nan 8.210 nan 0.000 0.413 199 D N 1.484 121.839 120.400 -0.076 0.000 2.123 199 D HA -0.181 4.459 4.640 0.000 0.000 0.196 199 D C 2.202 178.480 176.300 -0.036 0.000 0.992 199 D CA 1.667 55.617 54.000 -0.085 0.000 0.833 199 D CB -0.268 40.451 40.800 -0.135 0.000 0.954 199 D HN 0.347 nan 8.370 nan 0.000 0.455 200 A N 0.295 123.119 122.820 0.006 0.000 1.897 200 A HA -0.026 4.294 4.320 0.000 0.000 0.215 200 A C 2.218 179.813 177.584 0.019 0.000 1.181 200 A CA 0.759 52.812 52.037 0.027 0.000 0.620 200 A CB -0.539 18.495 19.000 0.058 0.000 0.821 200 A HN 0.213 nan 8.150 nan 0.000 0.443 201 L N -1.045 120.194 121.223 0.027 0.000 2.509 201 L HA 0.159 4.499 4.340 0.000 0.000 0.222 201 L C 1.575 178.420 176.870 -0.042 0.000 1.123 201 L CA 0.467 55.318 54.840 0.018 0.000 0.856 201 L CB -0.481 41.630 42.059 0.086 0.000 0.985 201 L HN 0.572 nan 8.230 nan 0.000 0.456 202 G N 1.523 110.281 108.800 -0.071 0.000 2.305 202 G HA2 -0.254 3.707 3.960 0.000 0.000 0.287 202 G HA3 -0.254 3.707 3.960 0.000 0.000 0.287 202 G C 0.079 174.885 174.900 -0.156 0.000 1.036 202 G CA 0.653 45.694 45.100 -0.099 0.000 0.887 202 G HN 0.341 nan 8.290 nan 0.000 0.505 203 T N -0.957 113.434 114.554 -0.271 0.000 2.906 203 T HA 0.585 4.935 4.350 0.000 0.000 0.295 203 T C -0.583 173.711 174.700 -0.676 0.000 1.061 203 T CA -0.670 61.183 62.100 -0.411 0.000 1.000 203 T CB 2.396 71.017 68.868 -0.412 0.000 1.103 203 T HN 0.236 nan 8.240 nan 0.000 0.486 204 E N 0.697 120.581 120.200 -0.527 0.000 2.231 204 E HA 0.631 4.981 4.350 0.000 0.000 0.277 204 E C -1.479 174.835 176.600 -0.477 0.000 0.999 204 E CA -0.455 55.682 56.400 -0.438 0.000 0.827 204 E CB 0.629 30.213 29.700 -0.193 0.000 1.101 204 E HN 0.441 nan 8.360 nan 0.000 0.393 205 F N 1.442 121.387 119.950 -0.008 0.000 2.522 205 F HA 0.433 4.960 4.527 0.000 0.000 0.324 205 F C 0.619 176.419 175.800 0.001 0.000 1.077 205 F CA -0.976 57.023 58.000 -0.002 0.000 0.944 205 F CB 1.868 40.869 39.000 0.001 0.000 1.175 205 F HN 0.439 nan 8.300 nan 0.000 0.468 206 S N 0.816 116.645 115.700 0.215 0.000 2.758 206 S HA 0.302 4.772 4.470 0.000 0.000 0.292 206 S C 0.751 175.411 174.600 0.101 0.000 1.131 206 S CA -0.857 57.413 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 0.803 nan 8.310 nan 0.000 0.552 207 K N 0.239 120.678 120.400 0.065 0.000 2.519 207 K HA -0.018 4.303 4.320 0.000 0.000 0.196 207 K C 0.116 176.734 176.600 0.030 0.000 1.041 207 K CA 1.103 57.417 56.287 0.045 0.000 0.954 207 K CB -0.547 31.976 32.500 0.037 0.000 0.774 207 K HN 0.468 nan 8.250 nan 0.000 0.480 208 N N 0.808 119.529 118.700 0.035 0.000 2.235 208 N HA 0.030 4.770 4.740 0.000 0.000 0.231 208 N C -0.373 175.148 175.510 0.019 0.000 1.177 208 N CA 0.053 53.116 53.050 0.021 0.000 0.874 208 N CB 0.977 39.479 38.487 0.024 0.000 1.097 208 N HN 0.214 nan 8.380 nan 0.000 0.518 209 D N 0.106 120.521 120.400 0.024 0.000 2.417 209 D HA 0.225 4.865 4.640 0.000 0.000 0.207 209 D C 0.635 176.850 176.300 -0.143 0.000 1.075 209 D CA 0.255 54.266 54.000 0.019 0.000 0.851 209 D CB 1.473 42.391 40.800 0.196 0.000 0.976 209 D HN 0.174 nan 8.370 nan 0.000 0.505 210 L N 0.012 121.140 121.223 -0.158 0.000 2.271 210 L HA 0.540 4.880 4.340 0.000 0.000 0.265 210 L C -0.299 176.501 176.870 -0.117 0.000 1.013 210 L CA -0.807 53.896 54.840 -0.228 0.000 0.820 210 L CB 2.449 44.346 42.059 -0.270 0.000 1.352 210 L HN -0.263 nan 8.230 nan 0.000 0.443 211 E N 0.254 120.386 120.200 -0.113 0.000 2.291 211 E HA 0.558 4.908 4.350 0.000 0.000 0.276 211 E C -2.008 174.555 176.600 -0.061 0.000 0.896 211 E CA -0.446 55.915 56.400 -0.066 0.000 0.774 211 E CB 2.536 32.205 29.700 -0.052 0.000 1.227 211 E HN 0.261 nan 8.360 nan 0.000 0.413 212 V N 2.270 122.157 119.914 -0.046 0.000 2.735 212 V HA 0.840 4.960 4.120 0.000 0.000 0.310 212 V C 0.176 176.209 176.094 -0.101 0.000 1.061 212 V CA -0.580 61.691 62.300 -0.047 0.000 0.913 212 V CB 1.986 33.803 31.823 -0.010 0.000 1.005 212 V HN 0.719 nan 8.190 nan 0.000 0.428 213 G N 1.887 110.613 108.800 -0.123 0.000 2.542 213 G HA2 0.708 4.668 3.960 0.000 0.000 0.311 213 G HA3 0.708 4.668 3.960 0.000 0.000 0.311 213 G C -1.582 173.063 174.900 -0.424 0.000 1.298 213 G CA -0.604 44.322 45.100 -0.290 0.000 0.973 213 G HN 0.600 nan 8.290 nan 0.000 0.487 214 V N 0.433 119.747 119.914 -0.999 0.000 2.709 214 V HA 0.811 4.931 4.120 0.000 0.000 0.308 214 V C 0.058 175.543 176.094 -1.015 0.000 1.062 214 V CA -0.883 60.814 62.300 -1.005 0.000 0.901 214 V CB 1.628 32.523 31.823 -1.548 0.000 1.003 214 V HN 1.202 nan 8.190 nan 0.000 0.425 215 A N 2.971 125.571 122.820 -0.366 0.000 2.318 215 A HA 0.948 5.268 4.320 0.000 0.000 0.317 215 A C -0.017 177.515 177.584 -0.087 0.000 1.159 215 A CA -0.191 51.801 52.037 -0.075 0.000 0.799 215 A CB 1.495 20.599 19.000 0.173 0.000 1.194 215 A HN 1.066 nan 8.150 nan 0.000 0.479 216 T N -0.884 113.657 114.554 -0.021 0.000 2.864 216 T HA 0.614 4.964 4.350 0.000 0.000 0.289 216 T C -0.204 174.546 174.700 0.083 0.000 1.082 216 T CA -0.941 61.190 62.100 0.050 0.000 1.009 216 T CB 0.894 69.820 68.868 0.098 0.000 1.234 216 T HN 0.616 nan 8.240 nan 0.000 0.526 217 K N 1.814 122.267 120.400 0.087 0.000 2.437 217 K HA 0.170 4.490 4.320 0.000 0.000 0.277 217 K C -0.158 176.493 176.600 0.085 0.000 1.073 217 K CA 0.838 57.173 56.287 0.080 0.000 1.105 217 K CB -1.223 31.322 32.500 0.074 0.000 0.881 217 K HN 0.709 nan 8.250 nan 0.000 0.475 221 F N 5.855 125.840 119.950 0.058 0.000 2.518 221 F HA 0.701 5.228 4.527 0.000 0.000 0.323 221 F C -1.628 174.174 175.800 0.003 0.000 1.129 221 F CA -0.536 57.415 58.000 -0.081 0.000 0.920 221 F CB 0.921 39.882 39.000 -0.065 0.000 1.160 221 F HN 0.437 nan 8.300 nan 0.000 0.440 222 F N 1.828 121.152 119.950 -1.043 0.000 2.643 222 F HA 0.792 5.319 4.527 0.000 0.000 0.314 222 F C -1.012 174.261 175.800 -0.878 0.000 1.096 222 F CA -1.038 56.502 58.000 -0.767 0.000 0.953 222 F CB 1.445 40.183 39.000 -0.436 0.000 1.345 222 F HN 0.482 nan 8.300 nan 0.000 0.468 223 T N 0.763 115.145 114.554 -0.286 0.000 2.792 223 T HA 0.655 5.005 4.350 0.000 0.000 0.280 223 T C -0.471 174.215 174.700 -0.023 0.000 0.990 223 T CA -0.757 61.211 62.100 -0.220 0.000 0.960 223 T CB 0.821 69.611 68.868 -0.130 0.000 0.939 223 T HN 0.826 nan 8.240 nan 0.000 0.439 224 L N 3.192 124.411 121.223 -0.005 0.000 2.482 224 L HA 0.371 4.711 4.340 0.000 0.000 0.273 224 L C 1.290 178.183 176.870 0.038 0.000 1.228 224 L CA -0.592 54.292 54.840 0.073 0.000 0.827 224 L CB 0.294 42.423 42.059 0.118 0.000 1.099 224 L HN 0.956 nan 8.230 nan 0.000 0.494 225 S N 0.541 116.270 115.700 0.049 0.000 2.722 225 S HA 0.535 5.005 4.470 0.000 0.000 0.292 225 S C 0.927 175.546 174.600 0.032 0.000 1.135 225 S CA -0.297 57.920 58.200 0.028 0.000 1.003 225 S CB 1.650 64.864 63.200 0.023 0.000 1.067 225 S HN 0.683 nan 8.310 nan 0.000 0.546 226 A N 0.993 123.826 122.820 0.021 0.000 1.903 226 A HA -0.176 4.144 4.320 0.000 0.000 0.219 226 A C 2.094 179.697 177.584 0.032 0.000 1.191 226 A CA 1.924 53.975 52.037 0.022 0.000 0.638 226 A CB -1.118 17.892 19.000 0.017 0.000 0.823 226 A HN 0.848 nan 8.150 nan 0.000 0.451 227 E N 0.123 120.342 120.200 0.031 0.000 2.106 227 E HA -0.148 4.202 4.350 0.000 0.000 0.192 227 E C 1.807 178.436 176.600 0.049 0.000 0.984 227 E CA 1.304 57.724 56.400 0.034 0.000 0.806 227 E CB -0.685 29.031 29.700 0.027 0.000 0.750 227 E HN 0.831 nan 8.360 nan 0.000 0.458 228 N N 0.464 119.203 118.700 0.066 0.000 2.120 228 N HA -0.094 4.646 4.740 0.000 0.000 0.188 228 N C 2.088 177.662 175.510 0.107 0.000 1.024 228 N CA 0.793 53.906 53.050 0.105 0.000 0.852 228 N CB -0.108 38.468 38.487 0.149 0.000 1.003 228 N HN 0.116 nan 8.380 nan 0.000 0.424 229 I N 1.068 121.689 120.570 0.085 0.000 2.142 229 I HA -0.237 3.934 4.170 0.000 0.000 0.240 229 I C 2.617 178.771 176.117 0.062 0.000 1.078 229 I CA 1.071 62.415 61.300 0.074 0.000 1.343 229 I CB -0.299 37.729 38.000 0.047 0.000 1.046 229 I HN 0.107 nan 8.210 nan 0.000 0.405 230 E N 1.642 121.872 120.200 0.050 0.000 2.086 230 E HA -0.335 4.015 4.350 0.000 0.000 0.200 230 E C 1.979 178.601 176.600 0.038 0.000 1.012 230 E CA 2.094 58.520 56.400 0.042 0.000 0.812 230 E CB -0.295 29.425 29.700 0.034 0.000 0.743 230 E HN 0.477 nan 8.360 nan 0.000 0.453 231 E N -0.772 119.451 120.200 0.037 0.000 2.160 231 E HA -0.268 4.082 4.350 0.000 0.000 0.195 231 E C 2.085 178.698 176.600 0.023 0.000 0.991 231 E CA 1.079 57.494 56.400 0.025 0.000 0.810 231 E CB -0.039 29.675 29.700 0.024 0.000 0.742 231 E HN 0.044 nan 8.360 nan 0.000 0.466 232 R N -0.209 120.315 120.500 0.041 0.000 2.062 232 R HA -0.035 4.305 4.340 0.000 0.000 0.229 232 R C 2.186 178.513 176.300 0.045 0.000 1.128 232 R CA 0.752 56.878 56.100 0.044 0.000 0.960 232 R CB -0.498 29.848 30.300 0.076 0.000 0.855 232 R HN 0.175 nan 8.270 nan 0.000 0.432 233 L N -0.304 120.951 121.223 0.053 0.000 2.046 233 L HA -0.126 4.214 4.340 0.000 0.000 0.208 233 L C 2.148 179.040 176.870 0.036 0.000 1.077 233 L CA 1.416 56.289 54.840 0.055 0.000 0.747 233 L CB -0.750 41.348 42.059 0.065 0.000 0.896 233 L HN 0.000 nan 8.230 nan 0.000 0.432 234 V N -0.550 119.380 119.914 0.027 0.000 2.490 234 V HA -0.259 3.862 4.120 0.000 0.000 0.250 234 V C 2.647 178.748 176.094 0.011 0.000 1.061 234 V CA 1.424 63.734 62.300 0.016 0.000 1.064 234 V CB -1.087 30.743 31.823 0.013 0.000 0.670 234 V HN 0.488 nan 8.190 nan 0.000 0.461 235 A N 1.148 123.974 122.820 0.010 0.000 1.873 235 A HA -0.151 4.169 4.320 0.000 0.000 0.215 235 A C 2.040 179.629 177.584 0.008 0.000 1.186 235 A CA 1.953 53.992 52.037 0.004 0.000 0.616 235 A CB -0.575 18.423 19.000 -0.002 0.000 0.823 235 A HN 0.695 nan 8.150 nan 0.000 0.442 236 I N -2.426 118.154 120.570 0.015 0.000 3.176 236 I HA 0.148 4.318 4.170 0.000 0.000 0.275 236 I C 2.133 178.252 176.117 0.002 0.000 1.298 236 I CA 0.920 62.227 61.300 0.012 0.000 1.445 236 I CB -0.461 37.551 38.000 0.020 0.000 1.075 236 I HN 0.154 nan 8.210 nan 0.000 0.482 237 A N 1.521 124.344 122.820 0.004 0.000 1.855 237 A HA -0.057 4.263 4.320 0.000 0.000 0.215 237 A C 1.434 179.015 177.584 -0.005 0.000 1.191 237 A CA 0.831 52.867 52.037 -0.001 0.000 0.613 237 A CB -0.703 18.298 19.000 0.002 0.000 0.829 237 A HN 0.587 nan 8.150 nan 0.000 0.442 238 E N -0.063 120.136 120.200 -0.003 0.000 1.775 238 E HA 0.244 4.594 4.350 0.000 0.000 0.266 238 E C 0.151 176.749 176.600 -0.003 0.000 1.191 238 E CA 0.116 56.514 56.400 -0.004 0.000 1.048 238 E CB 0.156 29.854 29.700 -0.003 0.000 1.081 238 E HN 0.653 nan 8.360 nan 0.000 0.434 239 Q N 1.116 120.912 119.800 -0.006 0.000 1.617 239 Q HA -0.043 4.298 4.340 0.000 0.000 0.139 239 Q C -0.411 175.581 176.000 -0.013 0.000 0.662 239 Q CA -0.043 55.756 55.803 -0.006 0.000 0.642 239 Q CB 0.285 29.021 28.738 -0.004 0.000 1.060 239 Q HN 0.356 nan 8.270 nan 0.000 0.337 240 D N 0.000 120.389 120.400 -0.018 0.000 6.856 240 D HA 0.000 4.640 4.640 0.000 0.000 0.175 240 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 240 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683