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 1ce1_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcKASQNID KYLNWYQQKP GKAPKLLIYN DATA SEQUENCE TNNLQTGVPS RFSGSGSGTD FTFTISSLQP EDIATYYcLQ HISRPRTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.303 176.300 0.004 0.000 2.045 1 D CA 0.000 54.001 54.000 0.002 0.000 0.868 1 D CB 0.000 40.802 40.800 0.004 0.000 0.688 2 I N 1.284 121.853 120.570 -0.001 0.000 2.452 2 I HA 0.114 4.283 4.170 -0.001 0.000 0.287 2 I C 0.442 176.564 176.117 0.008 0.000 1.079 2 I CA -0.075 61.228 61.300 0.004 0.000 1.387 2 I CB 0.691 38.689 38.000 -0.003 0.000 1.404 2 I HN 0.163 nan 8.210 nan 0.000 0.522 3 Q N 7.281 127.092 119.800 0.020 0.000 2.256 3 Q HA 0.407 4.746 4.340 -0.001 0.000 0.254 3 Q C -1.078 174.942 176.000 0.034 0.000 0.916 3 Q CA -0.352 55.468 55.803 0.028 0.000 0.932 3 Q CB 1.150 29.908 28.738 0.033 0.000 1.207 3 Q HN 0.426 nan 8.270 nan 0.000 0.426 4 M N 3.140 122.762 119.600 0.036 0.000 2.149 4 M HA 0.369 4.848 4.480 -0.001 0.000 0.342 4 M C -0.910 175.428 176.300 0.065 0.000 1.068 4 M CA -0.249 55.074 55.300 0.039 0.000 0.991 4 M CB 1.160 33.765 32.600 0.009 0.000 1.596 4 M HN 0.591 nan 8.290 nan 0.000 0.439 5 T N 3.844 118.444 114.554 0.075 0.000 2.786 5 T HA 0.510 4.859 4.350 -0.001 0.000 0.283 5 T C -0.009 174.755 174.700 0.107 0.000 0.992 5 T CA -0.619 61.532 62.100 0.086 0.000 0.954 5 T CB 1.592 70.506 68.868 0.077 0.000 0.934 5 T HN 0.503 nan 8.240 nan 0.000 0.440 6 Q N 1.373 121.242 119.800 0.115 0.000 2.215 6 Q HA 0.768 5.107 4.340 -0.001 0.000 0.256 6 Q C -0.492 175.585 176.000 0.129 0.000 0.972 6 Q CA -0.832 55.059 55.803 0.147 0.000 0.889 6 Q CB 1.968 30.803 28.738 0.161 0.000 1.281 6 Q HN 0.597 nan 8.270 nan 0.000 0.456 7 S N 0.847 116.634 115.700 0.146 0.000 2.533 7 S HA 0.555 5.025 4.470 -0.001 0.000 0.271 7 S C -2.698 171.971 174.600 0.115 0.000 1.143 7 S CA -1.269 56.998 58.200 0.112 0.000 0.891 7 S CB 1.483 64.742 63.200 0.098 0.000 1.105 7 S HN 0.381 nan 8.310 nan 0.000 0.468 8 P HA 0.391 nan 4.420 nan 0.000 0.297 8 P C 0.221 177.567 177.300 0.076 0.000 1.303 8 P CA -0.358 62.787 63.100 0.074 0.000 0.753 8 P CB 0.558 32.295 31.700 0.062 0.000 1.281 9 S N -1.558 114.180 115.700 0.063 0.000 2.446 9 S HA 0.063 4.532 4.470 -0.001 0.000 0.225 9 S C 0.994 175.626 174.600 0.052 0.000 1.016 9 S CA 0.652 58.886 58.200 0.055 0.000 0.943 9 S CB -0.338 62.891 63.200 0.050 0.000 0.786 9 S HN 0.769 nan 8.310 nan 0.000 0.508 10 S N 0.257 115.992 115.700 0.058 0.000 2.611 10 S HA 0.747 5.216 4.470 -0.001 0.000 0.268 10 S C -1.646 172.994 174.600 0.067 0.000 1.156 10 S CA -1.160 57.078 58.200 0.065 0.000 0.817 10 S CB 1.560 64.797 63.200 0.061 0.000 1.122 10 S HN 0.356 nan 8.310 nan 0.000 0.466 11 L N -1.680 119.588 121.223 0.075 0.000 2.710 11 L HA 0.959 5.298 4.340 -0.001 0.000 0.260 11 L C -0.925 175.993 176.870 0.080 0.000 0.993 11 L CA -0.643 54.238 54.840 0.069 0.000 0.877 11 L CB 1.562 43.656 42.059 0.059 0.000 1.461 11 L HN 1.029 nan 8.230 nan 0.000 0.413 12 S N 0.201 115.946 115.700 0.075 0.000 2.521 12 S HA 1.033 5.503 4.470 -0.001 0.000 0.295 12 S C -0.475 174.163 174.600 0.064 0.000 1.098 12 S CA -0.010 58.242 58.200 0.087 0.000 0.999 12 S CB 1.676 64.944 63.200 0.113 0.000 1.034 12 S HN 1.677 nan 8.310 nan 0.000 0.483 13 A N 1.955 124.808 122.820 0.054 0.000 2.566 13 A HA 0.886 5.205 4.320 -0.001 0.000 0.292 13 A C -0.302 177.289 177.584 0.012 0.000 1.112 13 A CA -0.891 51.162 52.037 0.027 0.000 0.707 13 A CB 1.357 20.364 19.000 0.013 0.000 1.302 13 A HN 0.826 nan 8.150 nan 0.000 0.409 14 S N -0.221 115.476 115.700 -0.005 0.000 2.616 14 S HA 0.475 4.944 4.470 -0.001 0.000 0.277 14 S C 0.253 174.833 174.600 -0.033 0.000 1.234 14 S CA -0.597 57.589 58.200 -0.024 0.000 1.028 14 S CB 1.332 64.517 63.200 -0.025 0.000 0.988 14 S HN 0.718 nan 8.310 nan 0.000 0.522 15 V N 2.277 122.165 119.914 -0.043 0.000 2.720 15 V HA 0.278 4.398 4.120 -0.001 0.000 0.307 15 V C 1.593 177.658 176.094 -0.048 0.000 1.071 15 V CA 1.720 63.992 62.300 -0.045 0.000 1.199 15 V CB -0.219 31.575 31.823 -0.049 0.000 0.900 15 V HN 1.300 nan 8.190 nan 0.000 0.494 16 G N 3.445 112.211 108.800 -0.057 0.000 2.241 16 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.244 16 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.244 16 G C -0.017 174.844 174.900 -0.065 0.000 0.998 16 G CA 0.138 45.201 45.100 -0.062 0.000 0.621 16 G HN 0.699 nan 8.290 nan 0.000 0.519 17 D N 0.223 120.588 120.400 -0.058 0.000 2.368 17 D HA 0.449 5.088 4.640 -0.001 0.000 0.240 17 D C 0.914 177.166 176.300 -0.079 0.000 1.169 17 D CA -0.127 53.839 54.000 -0.057 0.000 0.906 17 D CB 0.517 41.293 40.800 -0.041 0.000 1.187 17 D HN 0.520 nan 8.370 nan 0.000 0.435 18 R N 0.725 121.178 120.500 -0.079 0.000 2.254 18 R HA 0.422 4.762 4.340 -0.001 0.000 0.318 18 R C -1.470 174.775 176.300 -0.092 0.000 1.031 18 R CA -0.477 55.562 56.100 -0.102 0.000 0.905 18 R CB 0.450 30.693 30.300 -0.095 0.000 1.050 18 R HN 0.139 nan 8.270 nan 0.000 0.456 19 V N 4.087 123.930 119.914 -0.119 0.000 2.448 19 V HA 0.357 4.476 4.120 -0.001 0.000 0.295 19 V C -0.405 175.615 176.094 -0.123 0.000 1.025 19 V CA -0.605 61.638 62.300 -0.095 0.000 0.859 19 V CB 2.026 33.800 31.823 -0.081 0.000 0.988 19 V HN 0.849 nan 8.190 nan 0.000 0.431 20 T N 6.370 120.877 114.554 -0.079 0.000 2.809 20 T HA 0.654 5.003 4.350 -0.001 0.000 0.284 20 T C -0.411 174.282 174.700 -0.011 0.000 0.992 20 T CA -0.147 61.907 62.100 -0.076 0.000 0.957 20 T CB 0.945 69.776 68.868 -0.061 0.000 0.942 20 T HN 0.375 nan 8.240 nan 0.000 0.439 21 I N 3.230 123.807 120.570 0.011 0.000 2.493 21 I HA 0.497 4.666 4.170 -0.001 0.000 0.298 21 I C 0.693 176.917 176.117 0.178 0.000 0.998 21 I CA -0.799 60.556 61.300 0.092 0.000 1.137 21 I CB 2.131 40.194 38.000 0.105 0.000 1.310 21 I HN 0.620 nan 8.210 nan 0.000 0.445 22 T N 1.720 116.420 114.554 0.243 0.000 2.918 22 T HA 0.562 4.912 4.350 -0.001 0.000 0.286 22 T C -0.800 174.139 174.700 0.398 0.000 1.026 22 T CA -0.754 61.533 62.100 0.312 0.000 1.031 22 T CB 1.759 70.742 68.868 0.190 0.000 1.046 22 T HN 0.705 nan 8.240 nan 0.000 0.479 23 c N 3.167 122.028 118.600 0.435 0.000 2.446 23 c HA 0.764 5.333 4.570 -0.001 0.000 0.329 23 c C -0.692 173.571 174.090 0.288 0.000 1.166 23 c CA -0.662 55.847 56.329 0.301 0.000 1.341 23 c CB 0.225 42.813 42.510 0.130 0.000 1.970 23 c HN 1.198 nan 8.230 nan 0.000 0.452 24 K N 4.502 125.019 120.400 0.194 0.000 2.270 24 K HA 0.802 5.121 4.320 -0.001 0.000 0.255 24 K C -0.454 176.232 176.600 0.143 0.000 0.936 24 K CA -0.216 56.178 56.287 0.179 0.000 0.809 24 K CB 1.765 34.337 32.500 0.120 0.000 1.131 24 K HN 0.885 nan 8.250 nan 0.000 0.427 25 A N 1.766 124.684 122.820 0.163 0.000 2.312 25 A HA 0.275 4.594 4.320 -0.001 0.000 0.328 25 A C 0.861 178.494 177.584 0.081 0.000 1.158 25 A CA -0.374 51.728 52.037 0.109 0.000 0.821 25 A CB 1.014 20.089 19.000 0.124 0.000 1.170 25 A HN 0.914 nan 8.150 nan 0.000 0.490 26 S N 0.722 116.456 115.700 0.057 0.000 2.447 26 S HA -0.048 4.422 4.470 -0.001 0.000 0.233 26 S C 0.653 175.278 174.600 0.042 0.000 1.006 26 S CA 1.199 59.426 58.200 0.045 0.000 0.957 26 S CB -0.481 62.740 63.200 0.035 0.000 0.773 26 S HN 0.978 nan 8.310 nan 0.000 0.507 27 Q N 0.115 119.943 119.800 0.047 0.000 2.565 27 Q HA 0.456 4.795 4.340 -0.001 0.000 0.294 27 Q C -1.177 174.859 176.000 0.061 0.000 1.005 27 Q CA -1.162 54.667 55.803 0.044 0.000 0.771 27 Q CB 0.399 29.156 28.738 0.032 0.000 1.486 27 Q HN 0.055 nan 8.270 nan 0.000 0.422 28 N N 0.692 119.426 118.700 0.057 0.000 2.293 28 N HA -0.044 4.695 4.740 -0.001 0.000 0.253 28 N C 0.133 175.698 175.510 0.092 0.000 1.248 28 N CA 0.689 53.785 53.050 0.076 0.000 0.845 28 N CB 0.334 38.854 38.487 0.055 0.000 1.073 28 N HN 0.667 nan 8.380 nan 0.000 0.464 29 I N -1.942 118.710 120.570 0.138 0.000 3.658 29 I HA 0.371 4.540 4.170 -0.001 0.000 0.328 29 I C -0.108 176.094 176.117 0.143 0.000 1.567 29 I CA -0.614 60.760 61.300 0.122 0.000 1.078 29 I CB -0.063 37.969 38.000 0.053 0.000 1.267 29 I HN 0.347 nan 8.210 nan 0.000 0.495 30 D N 4.027 124.500 120.400 0.121 0.000 3.740 30 D HA -0.322 4.317 4.640 -0.001 0.000 0.147 30 D C 1.095 177.388 176.300 -0.013 0.000 0.885 30 D CA 2.816 56.830 54.000 0.024 0.000 1.051 30 D CB -0.422 40.374 40.800 -0.006 0.000 0.480 30 D HN 0.728 nan 8.370 nan 0.000 0.469 31 K N -0.406 119.771 120.400 -0.372 0.000 2.373 31 K HA 0.127 4.446 4.320 -0.001 0.000 0.202 31 K C 0.119 176.472 176.600 -0.412 0.000 1.025 31 K CA -0.064 56.054 56.287 -0.281 0.000 1.115 31 K CB 0.130 32.422 32.500 -0.347 0.000 0.858 31 K HN 0.288 nan 8.250 nan 0.000 0.525 32 Y N 2.599 122.803 120.300 -0.160 0.000 2.667 32 Y HA 0.250 4.799 4.550 -0.001 0.000 0.340 32 Y C -0.228 175.404 175.900 -0.447 0.000 1.303 32 Y CA -0.971 56.871 58.100 -0.431 0.000 1.769 32 Y CB 0.183 38.219 38.460 -0.707 0.000 1.804 32 Y HN 0.114 nan 8.280 nan 0.000 0.451 33 L N 3.128 124.208 121.223 -0.239 0.000 2.439 33 L HA 0.550 4.889 4.340 -0.001 0.000 0.270 33 L C -1.672 175.049 176.870 -0.249 0.000 0.972 33 L CA -0.378 54.207 54.840 -0.425 0.000 0.836 33 L CB 1.575 42.958 42.059 -1.128 0.000 1.255 33 L HN 0.375 nan 8.230 nan 0.000 0.404 34 N N 3.694 122.255 118.700 -0.231 0.000 2.362 34 N HA 0.613 5.353 4.740 -0.001 0.000 0.299 34 N C -1.684 173.550 175.510 -0.459 0.000 1.170 34 N CA -0.115 52.810 53.050 -0.209 0.000 0.825 34 N CB 1.445 39.833 38.487 -0.165 0.000 1.299 34 N HN 0.454 nan 8.380 nan 0.000 0.502 35 W N 0.649 121.755 121.300 -0.323 0.000 2.739 35 W HA 0.479 5.138 4.660 -0.002 0.000 0.331 35 W C -0.981 175.257 176.519 -0.469 0.000 1.049 35 W CA -0.475 56.713 57.345 -0.262 0.000 1.234 35 W CB 0.917 30.268 29.460 -0.181 0.000 1.404 35 W HN 0.352 nan 8.180 nan 0.000 0.477 36 Y N 1.208 121.661 120.300 0.255 0.000 2.499 36 Y HA 0.413 4.962 4.550 -0.002 0.000 0.347 36 Y C -0.082 175.865 175.900 0.078 0.000 0.987 36 Y CA -1.381 56.816 58.100 0.162 0.000 1.044 36 Y CB 2.222 40.788 38.460 0.178 0.000 1.245 36 Y HN 0.304 nan 8.280 nan 0.000 0.461 37 Q N 2.938 122.793 119.800 0.092 0.000 2.333 37 Q HA 0.405 4.744 4.340 -0.001 0.000 0.267 37 Q C -1.577 174.356 176.000 -0.113 0.000 1.012 37 Q CA -0.810 54.842 55.803 -0.252 0.000 0.824 37 Q CB 1.962 30.510 28.738 -0.315 0.000 1.290 37 Q HN 0.828 nan 8.270 nan 0.000 0.449 38 Q N 3.630 123.345 119.800 -0.141 0.000 2.323 38 Q HA 0.399 4.738 4.340 -0.001 0.000 0.271 38 Q C -1.478 174.480 176.000 -0.071 0.000 1.048 38 Q CA -0.684 55.097 55.803 -0.037 0.000 0.792 38 Q CB 1.718 30.507 28.738 0.084 0.000 1.280 38 Q HN 0.520 nan 8.270 nan 0.000 0.441 39 K N 3.828 124.201 120.400 -0.047 0.000 2.123 39 K HA 0.458 4.777 4.320 -0.001 0.000 0.259 39 K C -2.534 174.058 176.600 -0.013 0.000 0.960 39 K CA -2.002 54.267 56.287 -0.031 0.000 0.872 39 K CB 1.275 33.760 32.500 -0.024 0.000 1.079 39 K HN 0.461 nan 8.250 nan 0.000 0.440 40 P HA -0.112 nan 4.420 nan 0.000 0.260 40 P C 0.665 177.963 177.300 -0.004 0.000 1.172 40 P CA 1.117 64.219 63.100 0.004 0.000 0.760 40 P CB 0.243 31.951 31.700 0.014 0.000 0.773 41 G N 1.677 110.472 108.800 -0.009 0.000 2.184 41 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.264 41 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.264 41 G C 0.075 174.962 174.900 -0.022 0.000 0.975 41 G CA 0.044 45.135 45.100 -0.015 0.000 0.642 41 G HN 0.550 nan 8.290 nan 0.000 0.536 42 K N 0.210 120.596 120.400 -0.023 0.000 2.281 42 K HA 0.805 5.124 4.320 -0.001 0.000 0.242 42 K C 0.352 176.929 176.600 -0.040 0.000 0.971 42 K CA -0.167 56.104 56.287 -0.027 0.000 0.834 42 K CB 2.005 34.493 32.500 -0.020 0.000 1.181 42 K HN 0.603 nan 8.250 nan 0.000 0.435 43 A N 2.162 124.956 122.820 -0.044 0.000 2.366 43 A HA 0.411 4.730 4.320 -0.001 0.000 0.249 43 A C -2.171 175.381 177.584 -0.053 0.000 1.084 43 A CA -1.023 50.974 52.037 -0.066 0.000 0.794 43 A CB -0.613 18.351 19.000 -0.060 0.000 1.034 43 A HN 0.370 nan 8.150 nan 0.000 0.491 44 P HA 0.182 nan 4.420 nan 0.000 0.268 44 P C -0.597 176.730 177.300 0.046 0.000 1.208 44 P CA 0.041 63.124 63.100 -0.028 0.000 0.777 44 P CB 0.408 32.017 31.700 -0.151 0.000 0.875 45 K N 2.001 122.483 120.400 0.137 0.000 2.378 45 K HA 0.393 4.712 4.320 -0.001 0.000 0.252 45 K C -1.124 175.649 176.600 0.289 0.000 0.931 45 K CA -1.027 55.356 56.287 0.159 0.000 0.794 45 K CB 1.073 33.612 32.500 0.065 0.000 1.181 45 K HN 0.246 nan 8.250 nan 0.000 0.425 46 L N 5.927 127.330 121.223 0.300 0.000 2.410 46 L HA 0.132 4.471 4.340 -0.001 0.000 0.273 46 L C 0.059 176.940 176.870 0.019 0.000 1.144 46 L CA 0.561 55.469 54.840 0.113 0.000 0.863 46 L CB 0.347 42.500 42.059 0.157 0.000 1.140 46 L HN 0.845 nan 8.230 nan 0.000 0.463 47 L N 5.058 126.251 121.223 -0.049 0.000 2.433 47 L HA 0.337 4.676 4.340 -0.001 0.000 0.200 47 L C 0.208 177.119 176.870 0.068 0.000 1.059 47 L CA 0.209 55.041 54.840 -0.014 0.000 0.835 47 L CB 0.181 42.194 42.059 -0.076 0.000 1.076 47 L HN 0.473 nan 8.230 nan 0.000 0.481 48 I N -0.558 120.069 120.570 0.094 0.000 2.582 48 I HA 0.250 4.419 4.170 -0.001 0.000 0.292 48 I C -1.280 174.913 176.117 0.126 0.000 1.066 48 I CA -0.864 60.513 61.300 0.129 0.000 1.053 48 I CB 2.305 40.455 38.000 0.250 0.000 1.241 48 I HN -0.048 nan 8.210 nan 0.000 0.421 49 Y N 3.476 123.812 120.300 0.060 0.000 2.485 49 Y HA 0.570 5.119 4.550 -0.001 0.000 0.345 49 Y C -0.037 175.932 175.900 0.114 0.000 0.998 49 Y CA -1.689 56.444 58.100 0.055 0.000 1.059 49 Y CB 0.908 39.389 38.460 0.035 0.000 1.234 49 Y HN 0.586 nan 8.280 nan 0.000 0.461 50 N N 2.501 121.356 118.700 0.257 0.000 2.671 50 N HA -0.228 4.512 4.740 -0.001 0.000 0.261 50 N C 0.372 175.901 175.510 0.032 0.000 1.053 50 N CA 1.435 54.579 53.050 0.157 0.000 0.732 50 N CB -1.388 37.239 38.487 0.234 0.000 0.887 50 N HN 1.075 nan 8.380 nan 0.000 0.546 51 T N -2.133 112.466 114.554 0.075 0.000 12.892 51 T HA -0.329 4.020 4.350 -0.001 0.000 0.418 51 T C 0.738 175.547 174.700 0.182 0.000 1.450 51 T CA 2.061 64.270 62.100 0.183 0.000 2.382 51 T CB -1.018 67.975 68.868 0.209 0.000 2.816 51 T HN 0.753 nan 8.240 nan 0.000 0.702 52 N N 0.965 119.689 118.700 0.040 0.000 2.217 52 N HA 0.169 4.908 4.740 -0.001 0.000 0.239 52 N C -1.053 174.392 175.510 -0.109 0.000 1.330 52 N CA -0.407 52.643 53.050 0.000 0.000 0.838 52 N CB 0.066 38.558 38.487 0.009 0.000 1.287 52 N HN 0.434 nan 8.380 nan 0.000 0.498 53 N N 1.177 119.706 118.700 -0.284 0.000 2.426 53 N HA 0.200 4.939 4.740 -0.001 0.000 0.257 53 N C -0.878 174.389 175.510 -0.405 0.000 1.002 53 N CA -0.413 52.338 53.050 -0.499 0.000 0.942 53 N CB 1.690 39.505 38.487 -1.120 0.000 1.112 53 N HN 0.080 nan 8.380 nan 0.000 0.499 54 L N 2.236 123.374 121.223 -0.141 0.000 2.410 54 L HA 0.054 4.393 4.340 -0.001 0.000 0.273 54 L C 0.870 177.804 176.870 0.106 0.000 1.144 54 L CA 0.150 54.993 54.840 0.005 0.000 0.863 54 L CB 0.322 42.409 42.059 0.046 0.000 1.140 54 L HN 0.455 nan 8.230 nan 0.000 0.463 55 Q N 2.061 121.972 119.800 0.184 0.000 2.395 55 Q HA 0.112 4.451 4.340 -0.001 0.000 0.271 55 Q C 0.103 176.193 176.000 0.150 0.000 1.026 55 Q CA 0.093 56.039 55.803 0.238 0.000 0.900 55 Q CB 0.665 29.513 28.738 0.183 0.000 1.266 55 Q HN 0.709 nan 8.270 nan 0.000 0.430 56 T N 1.441 116.076 114.554 0.135 0.000 2.866 56 T HA 0.338 4.687 4.350 -0.001 0.000 0.293 56 T C 1.070 175.818 174.700 0.081 0.000 1.005 56 T CA 0.385 62.542 62.100 0.095 0.000 1.162 56 T CB -0.082 68.831 68.868 0.076 0.000 0.968 56 T HN 1.325 nan 8.240 nan 0.000 0.530 57 G N 2.175 111.022 108.800 0.078 0.000 2.213 57 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.236 57 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.236 57 G C 0.100 175.056 174.900 0.094 0.000 0.991 57 G CA -0.199 44.945 45.100 0.074 0.000 0.629 57 G HN 1.120 nan 8.290 nan 0.000 0.517 58 V N 2.873 122.853 119.914 0.109 0.000 2.555 58 V HA 0.394 4.513 4.120 -0.001 0.000 0.286 58 V C -1.107 175.110 176.094 0.206 0.000 1.044 58 V CA -0.999 61.391 62.300 0.151 0.000 1.026 58 V CB 1.027 32.921 31.823 0.118 0.000 0.981 58 V HN 0.188 nan 8.190 nan 0.000 0.480 59 P HA 0.047 nan 4.420 nan 0.000 0.267 59 P C 0.825 178.222 177.300 0.162 0.000 1.200 59 P CA 0.070 63.293 63.100 0.204 0.000 0.772 59 P CB 0.468 32.283 31.700 0.192 0.000 0.855 60 S N 2.724 118.450 115.700 0.043 0.000 2.507 60 S HA -0.166 4.304 4.470 -0.001 0.000 0.235 60 S C 1.488 176.042 174.600 -0.077 0.000 0.988 60 S CA 0.436 58.636 58.200 0.000 0.000 0.944 60 S CB -0.673 62.518 63.200 -0.016 0.000 0.762 60 S HN 0.567 nan 8.310 nan 0.000 0.526 61 R N -0.169 120.223 120.500 -0.179 0.000 2.237 61 R HA 0.141 4.481 4.340 -0.001 0.000 0.219 61 R C -0.448 175.580 176.300 -0.453 0.000 1.080 61 R CA 0.338 56.236 56.100 -0.337 0.000 0.995 61 R CB -0.512 29.523 30.300 -0.440 0.000 0.875 61 R HN 0.397 nan 8.270 nan 0.000 0.462 62 F N 1.530 121.382 119.950 -0.164 0.000 2.385 62 F HA 0.411 4.937 4.527 -0.001 0.000 0.336 62 F C 0.598 176.217 175.800 -0.302 0.000 1.100 62 F CA -0.273 57.547 58.000 -0.300 0.000 1.116 62 F CB 1.746 40.674 39.000 -0.120 0.000 1.166 62 F HN 0.151 nan 8.300 nan 0.000 0.511 63 S N 0.831 116.354 115.700 -0.294 0.000 2.636 63 S HA 0.923 5.393 4.470 -0.001 0.000 0.268 63 S C -0.911 173.505 174.600 -0.306 0.000 1.159 63 S CA -0.515 57.557 58.200 -0.212 0.000 0.815 63 S CB 1.608 64.710 63.200 -0.163 0.000 1.130 63 S HN 1.090 nan 8.310 nan 0.000 0.471 64 G N -0.072 108.656 108.800 -0.120 0.000 2.690 64 G HA2 0.804 4.763 3.960 -0.001 0.000 0.291 64 G HA3 0.804 4.763 3.960 -0.001 0.000 0.291 64 G C -0.885 174.055 174.900 0.067 0.000 1.403 64 G CA -0.192 44.891 45.100 -0.029 0.000 0.864 64 G HN 1.816 nan 8.290 nan 0.000 0.480 65 S N -1.613 114.177 115.700 0.150 0.000 2.672 65 S HA 0.975 5.444 4.470 -0.001 0.000 0.271 65 S C 0.026 174.740 174.600 0.190 0.000 1.171 65 S CA 0.112 58.389 58.200 0.128 0.000 0.817 65 S CB 1.540 64.759 63.200 0.032 0.000 1.150 65 S HN 2.729 nan 8.310 nan 0.000 0.478 66 G N -0.154 108.669 108.800 0.039 0.000 2.353 66 G HA2 0.478 4.437 3.960 -0.001 0.000 0.615 66 G HA3 0.478 4.437 3.960 -0.001 0.000 0.615 66 G C -0.603 174.114 174.900 -0.305 0.000 1.280 66 G CA 0.268 45.237 45.100 -0.219 0.000 1.000 66 G HN 2.460 nan 8.290 nan 0.000 0.516 67 S N -1.976 113.303 115.700 -0.702 0.000 2.645 67 S HA 0.871 5.341 4.470 -0.001 0.000 0.268 67 S C 1.136 175.473 174.600 -0.439 0.000 1.110 67 S CA 0.701 58.663 58.200 -0.396 0.000 0.823 67 S CB 1.079 64.196 63.200 -0.138 0.000 1.091 67 S HN 3.138 nan 8.310 nan 0.000 0.466 68 G N 1.577 110.327 108.800 -0.084 0.000 2.675 68 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.312 68 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.312 68 G C 0.964 175.901 174.900 0.062 0.000 1.186 68 G CA 1.713 46.803 45.100 -0.018 0.000 0.965 68 G HN 2.326 nan 8.290 nan 0.000 0.548 69 T N -2.263 112.270 114.554 -0.035 0.000 2.985 69 T HA 0.419 4.768 4.350 -0.001 0.000 0.254 69 T C 0.132 174.856 174.700 0.038 0.000 1.021 69 T CA 1.119 63.265 62.100 0.077 0.000 0.957 69 T CB 0.588 69.484 68.868 0.046 0.000 1.047 69 T HN 0.502 nan 8.240 nan 0.000 0.511 70 D N 0.734 120.960 120.400 -0.289 0.000 2.593 70 D HA 0.561 5.200 4.640 -0.001 0.000 0.251 70 D C -1.410 174.550 176.300 -0.565 0.000 1.140 70 D CA -0.297 53.569 54.000 -0.224 0.000 0.855 70 D CB 1.782 42.492 40.800 -0.151 0.000 1.267 70 D HN 0.200 nan 8.370 nan 0.000 0.532 71 F N 0.190 120.225 119.950 0.142 0.000 2.613 71 F HA 0.478 5.004 4.527 -0.002 0.000 0.314 71 F C 0.477 176.471 175.800 0.324 0.000 1.075 71 F CA -0.718 57.421 58.000 0.232 0.000 0.945 71 F CB 2.331 41.504 39.000 0.288 0.000 1.310 71 F HN 0.056 nan 8.300 nan 0.000 0.467 72 T N -0.899 113.954 114.554 0.499 0.000 2.912 72 T HA 0.683 5.033 4.350 -0.001 0.000 0.299 72 T C -1.569 173.188 174.700 0.095 0.000 1.052 72 T CA -0.641 61.632 62.100 0.289 0.000 0.996 72 T CB 1.799 70.728 68.868 0.101 0.000 1.070 72 T HN 0.485 nan 8.240 nan 0.000 0.465 73 F N 1.715 121.364 119.950 -0.501 0.000 2.493 73 F HA 0.681 5.207 4.527 -0.002 0.000 0.329 73 F C -0.744 174.763 175.800 -0.488 0.000 1.126 73 F CA -0.224 57.223 58.000 -0.921 0.000 0.937 73 F CB 2.101 39.895 39.000 -2.010 0.000 1.146 73 F HN 0.764 nan 8.300 nan 0.000 0.442 74 T N 7.443 121.440 114.554 -0.929 0.000 2.848 74 T HA 0.541 4.890 4.350 -0.001 0.000 0.285 74 T C -0.505 173.739 174.700 -0.761 0.000 0.995 74 T CA -0.434 61.285 62.100 -0.634 0.000 0.970 74 T CB 1.261 69.910 68.868 -0.365 0.000 0.976 74 T HN 0.414 nan 8.240 nan 0.000 0.441 75 I N 2.955 123.206 120.570 -0.533 0.000 2.312 75 I HA 0.190 4.359 4.170 -0.001 0.000 0.290 75 I C 1.682 177.595 176.117 -0.341 0.000 1.008 75 I CA -0.480 60.536 61.300 -0.474 0.000 1.226 75 I CB 1.641 39.422 38.000 -0.365 0.000 1.371 75 I HN 0.778 nan 8.210 nan 0.000 0.468 76 S N 3.219 118.720 115.700 -0.332 0.000 2.368 76 S HA -0.110 4.359 4.470 -0.001 0.000 0.225 76 S C 0.993 175.479 174.600 -0.189 0.000 1.030 76 S CA 0.752 58.815 58.200 -0.230 0.000 0.999 76 S CB -0.001 63.079 63.200 -0.200 0.000 0.844 76 S HN 0.619 nan 8.310 nan 0.000 0.459 77 S N 0.736 116.311 115.700 -0.209 0.000 2.620 77 S HA 0.493 4.962 4.470 -0.001 0.000 0.244 77 S C -0.839 173.662 174.600 -0.165 0.000 1.192 77 S CA -0.887 57.219 58.200 -0.157 0.000 1.148 77 S CB 0.492 63.613 63.200 -0.131 0.000 1.106 77 S HN 0.413 nan 8.310 nan 0.000 0.474 78 L N 4.719 125.863 121.223 -0.132 0.000 2.540 78 L HA 0.336 4.675 4.340 -0.001 0.000 0.276 78 L C -0.013 176.811 176.870 -0.077 0.000 1.212 78 L CA 1.252 56.030 54.840 -0.104 0.000 0.893 78 L CB 0.423 42.448 42.059 -0.057 0.000 1.138 78 L HN 0.652 nan 8.230 nan 0.000 0.491 79 Q N 6.107 125.870 119.800 -0.060 0.000 2.297 79 Q HA 0.400 4.740 4.340 -0.001 0.000 0.268 79 Q C -1.822 174.182 176.000 0.006 0.000 1.045 79 Q CA -2.023 53.761 55.803 -0.032 0.000 0.861 79 Q CB 0.938 29.656 28.738 -0.034 0.000 1.344 79 Q HN 0.374 nan 8.270 nan 0.000 0.452 80 P HA -0.216 nan 4.420 nan 0.000 0.216 80 P C 0.805 178.120 177.300 0.025 0.000 1.150 80 P CA 1.537 64.636 63.100 -0.002 0.000 0.843 80 P CB 0.231 31.918 31.700 -0.022 0.000 0.787 81 E N -0.793 119.434 120.200 0.045 0.000 2.511 81 E HA -0.098 4.252 4.350 -0.001 0.000 0.196 81 E C 0.345 177.023 176.600 0.131 0.000 1.066 81 E CA 0.477 56.918 56.400 0.069 0.000 0.871 81 E CB -0.612 29.131 29.700 0.071 0.000 0.863 81 E HN 0.198 nan 8.360 nan 0.000 0.520 82 D N 1.705 122.206 120.400 0.167 0.000 2.339 82 D HA 0.092 4.731 4.640 -0.001 0.000 0.217 82 D C 1.001 177.486 176.300 0.308 0.000 1.050 82 D CA -0.013 54.171 54.000 0.307 0.000 0.856 82 D CB -0.037 40.945 40.800 0.303 0.000 0.922 82 D HN 0.456 nan 8.370 nan 0.000 0.518 83 I N -0.822 119.853 120.570 0.175 0.000 2.618 83 I HA 0.421 4.590 4.170 -0.001 0.000 0.284 83 I C 0.253 176.427 176.117 0.094 0.000 1.146 83 I CA -0.269 61.121 61.300 0.149 0.000 1.425 83 I CB 0.614 38.660 38.000 0.076 0.000 1.383 83 I HN -0.146 nan 8.210 nan 0.000 0.562 84 A N 4.134 127.003 122.820 0.081 0.000 2.361 84 A HA 0.663 4.982 4.320 -0.001 0.000 0.297 84 A C -0.635 176.889 177.584 -0.099 0.000 1.036 84 A CA -0.744 51.235 52.037 -0.096 0.000 0.589 84 A CB 0.716 19.491 19.000 -0.374 0.000 1.418 84 A HN 0.646 nan 8.150 nan 0.000 0.539 85 T N 1.025 115.450 114.554 -0.215 0.000 2.779 85 T HA 0.630 4.979 4.350 -0.001 0.000 0.280 85 T C -1.449 172.991 174.700 -0.432 0.000 0.987 85 T CA 0.249 62.209 62.100 -0.232 0.000 0.966 85 T CB 0.333 69.061 68.868 -0.233 0.000 0.933 85 T HN 0.355 nan 8.240 nan 0.000 0.442 86 Y N 1.890 122.043 120.300 -0.246 0.000 2.341 86 Y HA 0.533 5.082 4.550 -0.002 0.000 0.337 86 Y C -0.415 175.359 175.900 -0.211 0.000 1.014 86 Y CA -0.942 57.058 58.100 -0.166 0.000 1.111 86 Y CB 1.011 39.349 38.460 -0.204 0.000 1.194 86 Y HN 0.575 nan 8.280 nan 0.000 0.462 87 Y N 1.694 122.151 120.300 0.262 0.000 2.429 87 Y HA 0.520 5.069 4.550 -0.001 0.000 0.342 87 Y C 0.204 176.215 175.900 0.186 0.000 1.004 87 Y CA -1.360 56.886 58.100 0.243 0.000 1.075 87 Y CB 1.322 39.922 38.460 0.233 0.000 1.214 87 Y HN 0.755 nan 8.280 nan 0.000 0.455 88 c N 3.663 122.294 118.600 0.052 0.000 2.351 88 c HA 0.860 5.429 4.570 -0.001 0.000 0.359 88 c C -0.721 173.296 174.090 -0.121 0.000 1.193 88 c CA -0.993 55.044 56.329 -0.486 0.000 2.270 88 c CB 1.149 43.025 42.510 -1.056 0.000 2.369 88 c HN 0.872 nan 8.230 nan 0.000 0.553 89 L N 2.878 123.939 121.223 -0.271 0.000 2.562 89 L HA 0.443 4.782 4.340 -0.001 0.000 0.266 89 L C -1.000 175.722 176.870 -0.246 0.000 0.949 89 L CA 0.012 54.669 54.840 -0.306 0.000 0.879 89 L CB 1.845 43.777 42.059 -0.211 0.000 1.278 89 L HN 1.164 nan 8.230 nan 0.000 0.404 90 Q N 3.253 122.910 119.800 -0.238 0.000 2.235 90 Q HA 0.448 4.788 4.340 -0.001 0.000 0.250 90 Q C -0.559 175.407 176.000 -0.057 0.000 0.909 90 Q CA 0.146 55.853 55.803 -0.160 0.000 0.910 90 Q CB 1.081 29.728 28.738 -0.151 0.000 1.223 90 Q HN 0.718 nan 8.270 nan 0.000 0.432 91 H N 1.071 120.078 119.070 -0.106 0.000 2.885 91 H HA 0.362 4.917 4.556 -0.002 0.000 0.237 91 H C -0.020 175.245 175.328 -0.104 0.000 1.229 91 H CA -0.405 55.580 56.048 -0.106 0.000 0.947 91 H CB -0.187 29.515 29.762 -0.101 0.000 2.223 91 H HN 0.673 nan 8.280 nan 0.000 0.628 92 I N 0.792 121.237 120.570 -0.208 0.000 2.617 92 I HA -0.010 4.159 4.170 -0.001 0.000 0.256 92 I C -0.079 175.958 176.117 -0.132 0.000 1.167 92 I CA 0.733 61.917 61.300 -0.192 0.000 1.469 92 I CB 0.262 38.268 38.000 0.010 0.000 1.098 92 I HN 0.513 nan 8.210 nan 0.000 0.436 93 S N -0.483 115.169 115.700 -0.079 0.000 2.579 93 S HA 0.525 4.994 4.470 -0.001 0.000 0.272 93 S C -0.582 173.991 174.600 -0.045 0.000 1.141 93 S CA -1.012 57.154 58.200 -0.057 0.000 0.843 93 S CB 1.759 64.936 63.200 -0.038 0.000 1.122 93 S HN 0.104 nan 8.310 nan 0.000 0.468 94 R N 1.247 121.724 120.500 -0.038 0.000 2.459 94 R HA 0.535 4.874 4.340 -0.001 0.000 0.281 94 R C -2.214 174.071 176.300 -0.026 0.000 1.050 94 R CA -1.562 54.519 56.100 -0.033 0.000 1.055 94 R CB 0.199 30.482 30.300 -0.029 0.000 1.045 94 R HN 0.558 nan 8.270 nan 0.000 0.495 95 P HA 0.134 nan 4.420 nan 0.000 0.275 95 P C -0.892 176.382 177.300 -0.044 0.000 1.227 95 P CA -0.362 62.722 63.100 -0.028 0.000 0.781 95 P CB 0.749 32.439 31.700 -0.015 0.000 0.906 96 R N 1.136 121.598 120.500 -0.063 0.000 2.522 96 R HA 0.341 4.680 4.340 -0.001 0.000 0.284 96 R C 0.502 176.706 176.300 -0.160 0.000 1.032 96 R CA 0.327 56.355 56.100 -0.120 0.000 1.049 96 R CB -0.091 30.119 30.300 -0.150 0.000 0.956 96 R HN 0.563 nan 8.270 nan 0.000 0.422 97 T N -0.214 114.213 114.554 -0.211 0.000 2.893 97 T HA 0.522 4.871 4.350 -0.001 0.000 0.293 97 T C -0.530 174.027 174.700 -0.239 0.000 1.027 97 T CA -0.843 61.175 62.100 -0.137 0.000 0.988 97 T CB 0.973 69.817 68.868 -0.041 0.000 1.043 97 T HN 0.223 nan 8.240 nan 0.000 0.461 98 F N 0.966 120.895 119.950 -0.035 0.000 2.399 98 F HA 0.657 5.183 4.527 -0.001 0.000 0.328 98 F C 1.439 177.256 175.800 0.027 0.000 1.084 98 F CA -0.329 57.660 58.000 -0.018 0.000 1.053 98 F CB 1.214 40.174 39.000 -0.067 0.000 1.209 98 F HN 0.983 nan 8.300 nan 0.000 0.502 99 G N 0.767 109.719 108.800 0.253 0.000 2.684 99 G HA2 0.172 4.131 3.960 -0.001 0.000 0.255 99 G HA3 0.172 4.131 3.960 -0.001 0.000 0.255 99 G C 0.474 175.548 174.900 0.290 0.000 1.219 99 G CA -0.448 44.771 45.100 0.199 0.000 0.901 99 G HN 0.661 nan 8.290 nan 0.000 0.548 100 Q N -0.103 119.819 119.800 0.202 0.000 2.451 100 Q HA 0.257 4.596 4.340 -0.001 0.000 0.206 100 Q C 0.801 176.906 176.000 0.176 0.000 0.947 100 Q CA 0.944 56.869 55.803 0.202 0.000 0.937 100 Q CB -0.295 28.517 28.738 0.125 0.000 1.025 100 Q HN 1.856 nan 8.270 nan 0.000 0.511 101 G N 0.130 108.964 108.800 0.057 0.000 2.663 101 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.686 101 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.686 101 G C -0.992 173.826 174.900 -0.137 0.000 1.246 101 G CA -0.305 44.589 45.100 -0.344 0.000 0.795 101 G HN 0.198 nan 8.290 nan 0.000 0.627 102 T N 1.522 116.001 114.554 -0.125 0.000 2.890 102 T HA 0.485 4.834 4.350 -0.001 0.000 0.295 102 T C 0.129 174.861 174.700 0.053 0.000 0.993 102 T CA -0.607 61.507 62.100 0.023 0.000 0.979 102 T CB 1.527 70.462 68.868 0.111 0.000 0.967 102 T HN 0.708 nan 8.240 nan 0.000 0.441 103 K N 3.312 123.739 120.400 0.045 0.000 2.276 103 K HA 0.473 4.792 4.320 -0.001 0.000 0.285 103 K C -0.759 175.918 176.600 0.129 0.000 1.062 103 K CA -0.423 55.907 56.287 0.073 0.000 0.918 103 K CB 0.501 33.030 32.500 0.049 0.000 1.055 103 K HN 0.318 nan 8.250 nan 0.000 0.477 104 V N 5.697 125.729 119.914 0.196 0.000 2.333 104 V HA 0.203 4.322 4.120 -0.001 0.000 0.274 104 V C -0.301 175.893 176.094 0.167 0.000 1.028 104 V CA -0.482 61.940 62.300 0.204 0.000 0.851 104 V CB 1.071 33.077 31.823 0.305 0.000 1.000 104 V HN 0.833 nan 8.190 nan 0.000 0.456 105 E N 4.545 124.827 120.200 0.135 0.000 2.249 105 E HA 0.632 4.981 4.350 -0.001 0.000 0.263 105 E C -1.065 175.605 176.600 0.117 0.000 0.950 105 E CA -0.921 55.561 56.400 0.136 0.000 0.827 105 E CB 3.094 32.891 29.700 0.161 0.000 1.220 105 E HN 0.450 nan 8.360 nan 0.000 0.411 106 I N 1.672 122.309 120.570 0.111 0.000 2.441 106 I HA 0.218 4.387 4.170 -0.001 0.000 0.295 106 I C -0.433 175.731 176.117 0.078 0.000 0.994 106 I CA -0.730 60.606 61.300 0.060 0.000 1.144 106 I CB 1.415 39.414 38.000 -0.001 0.000 1.314 106 I HN 0.225 nan 8.210 nan 0.000 0.445 107 K N 6.749 127.171 120.400 0.037 0.000 2.156 107 K HA 0.721 5.040 4.320 -0.001 0.000 0.271 107 K C -0.668 175.809 176.600 -0.205 0.000 0.995 107 K CA -0.831 55.468 56.287 0.021 0.000 0.890 107 K CB 1.599 34.162 32.500 0.106 0.000 1.073 107 K HN 0.571 nan 8.250 nan 0.000 0.454 108 R N -0.924 119.252 120.500 -0.540 0.000 2.962 108 R HA 0.391 4.730 4.340 -0.001 0.000 0.256 108 R C -0.576 175.537 176.300 -0.311 0.000 1.199 108 R CA -1.034 54.802 56.100 -0.440 0.000 1.012 108 R CB -0.052 29.943 30.300 -0.507 0.000 1.289 108 R HN 0.641 nan 8.270 nan 0.000 0.462 109 T N -1.175 113.283 114.554 -0.160 0.000 2.828 109 T HA 0.352 4.701 4.350 -0.001 0.000 0.290 109 T C 0.542 175.308 174.700 0.110 0.000 1.019 109 T CA -0.834 61.265 62.100 -0.001 0.000 1.031 109 T CB 0.893 69.765 68.868 0.007 0.000 1.001 109 T HN 0.307 nan 8.240 nan 0.000 0.531 110 V N 1.448 121.486 119.914 0.206 0.000 2.763 110 V HA 0.472 4.591 4.120 -0.001 0.000 0.306 110 V C 0.721 176.966 176.094 0.252 0.000 1.059 110 V CA 0.006 62.493 62.300 0.310 0.000 1.138 110 V CB -0.009 31.958 31.823 0.240 0.000 0.940 110 V HN 1.255 nan 8.190 nan 0.000 0.489 111 A N 4.129 127.143 122.820 0.323 0.000 2.375 111 A HA 0.819 5.138 4.320 -0.001 0.000 0.295 111 A C -0.086 177.613 177.584 0.192 0.000 1.066 111 A CA -0.170 51.999 52.037 0.220 0.000 0.722 111 A CB 1.221 20.333 19.000 0.188 0.000 1.206 111 A HN 1.331 nan 8.150 nan 0.000 0.435 112 A N 4.093 126.982 122.820 0.116 0.000 2.351 112 A HA 0.749 5.068 4.320 -0.001 0.000 0.257 112 A C -2.238 175.340 177.584 -0.010 0.000 1.087 112 A CA -1.312 50.734 52.037 0.015 0.000 0.798 112 A CB -0.248 18.776 19.000 0.041 0.000 1.033 112 A HN 0.603 nan 8.150 nan 0.000 0.488 113 P HA 0.201 nan 4.420 nan 0.000 0.275 113 P C -0.663 176.624 177.300 -0.021 0.000 1.228 113 P CA -0.138 62.961 63.100 -0.001 0.000 0.786 113 P CB 0.939 32.508 31.700 -0.218 0.000 0.927 114 S N 0.939 116.662 115.700 0.038 0.000 2.438 114 S HA 0.348 4.817 4.470 -0.001 0.000 0.293 114 S C 0.100 174.565 174.600 -0.226 0.000 1.141 114 S CA -0.640 57.495 58.200 -0.108 0.000 1.080 114 S CB 0.628 63.827 63.200 -0.002 0.000 0.978 114 S HN 0.197 nan 8.310 nan 0.000 0.479 115 V N 4.587 124.241 119.914 -0.434 0.000 2.394 115 V HA 0.566 4.685 4.120 -0.001 0.000 0.282 115 V C -0.832 174.915 176.094 -0.578 0.000 1.031 115 V CA -0.515 61.589 62.300 -0.328 0.000 0.881 115 V CB 0.355 32.050 31.823 -0.213 0.000 0.982 115 V HN 0.748 nan 8.190 nan 0.000 0.451 116 F N 4.446 124.372 119.950 -0.041 0.000 2.563 116 F HA 0.702 5.228 4.527 -0.001 0.000 0.316 116 F C -0.200 175.475 175.800 -0.209 0.000 1.076 116 F CA -0.730 57.177 58.000 -0.155 0.000 0.921 116 F CB 1.971 40.887 39.000 -0.140 0.000 1.209 116 F HN 0.324 nan 8.300 nan 0.000 0.462 117 I N 2.226 122.681 120.570 -0.191 0.000 2.608 117 I HA 0.589 4.758 4.170 -0.001 0.000 0.295 117 I C -1.817 174.075 176.117 -0.374 0.000 1.049 117 I CA -0.732 60.525 61.300 -0.073 0.000 1.063 117 I CB 1.586 39.685 38.000 0.166 0.000 1.248 117 I HN 0.452 nan 8.210 nan 0.000 0.424 118 F N 7.558 127.609 119.950 0.168 0.000 2.477 118 F HA 0.544 5.070 4.527 -0.001 0.000 0.335 118 F C -2.223 173.526 175.800 -0.085 0.000 1.130 118 F CA -2.176 55.832 58.000 0.012 0.000 0.948 118 F CB 1.247 40.266 39.000 0.031 0.000 1.154 118 F HN 0.245 nan 8.300 nan 0.000 0.439 119 P HA 0.227 nan 4.420 nan 0.000 0.274 119 P C -2.628 174.572 177.300 -0.167 0.000 1.246 119 P CA -1.548 61.285 63.100 -0.444 0.000 0.795 119 P CB -0.116 31.049 31.700 -0.892 0.000 1.006 120 P HA 0.053 nan 4.420 nan 0.000 0.269 120 P C -0.044 177.171 177.300 -0.143 0.000 1.209 120 P CA 0.046 63.011 63.100 -0.226 0.000 0.776 120 P CB 0.053 31.492 31.700 -0.436 0.000 0.876 121 S N 0.729 116.365 115.700 -0.107 0.000 2.580 121 S HA 0.113 4.582 4.470 -0.001 0.000 0.274 121 S C 0.859 175.423 174.600 -0.059 0.000 1.329 121 S CA -0.439 57.719 58.200 -0.069 0.000 1.036 121 S CB 0.457 63.621 63.200 -0.060 0.000 0.919 121 S HN 0.374 nan 8.310 nan 0.000 0.515 122 D N 2.004 122.383 120.400 -0.034 0.000 2.116 122 D HA -0.154 4.485 4.640 -0.001 0.000 0.193 122 D C 1.687 177.973 176.300 -0.023 0.000 0.998 122 D CA 1.908 55.897 54.000 -0.019 0.000 0.836 122 D CB -0.288 40.508 40.800 -0.006 0.000 0.951 122 D HN 0.768 nan 8.370 nan 0.000 0.449 123 E N 0.977 121.160 120.200 -0.027 0.000 2.065 123 E HA -0.242 4.107 4.350 -0.001 0.000 0.201 123 E C 2.064 178.643 176.600 -0.035 0.000 1.016 123 E CA 1.258 57.641 56.400 -0.028 0.000 0.818 123 E CB -0.313 29.369 29.700 -0.031 0.000 0.749 123 E HN 0.355 nan 8.360 nan 0.000 0.453 124 Q N -0.199 119.571 119.800 -0.051 0.000 2.079 124 Q HA -0.145 4.194 4.340 -0.001 0.000 0.200 124 Q C 1.934 177.898 176.000 -0.060 0.000 0.974 124 Q CA 0.730 56.496 55.803 -0.061 0.000 0.840 124 Q CB 0.024 28.711 28.738 -0.084 0.000 0.898 124 Q HN 0.200 nan 8.270 nan 0.000 0.430 125 L N 1.466 122.652 121.223 -0.062 0.000 2.042 125 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 125 L C 2.311 179.173 176.870 -0.013 0.000 1.076 125 L CA 1.858 56.674 54.840 -0.041 0.000 0.749 125 L CB -1.061 40.988 42.059 -0.017 0.000 0.893 125 L HN 0.229 nan 8.230 nan 0.000 0.432 126 K N -0.468 119.925 120.400 -0.012 0.000 2.074 126 K HA -0.222 4.097 4.320 -0.001 0.000 0.209 126 K C 2.296 178.891 176.600 -0.007 0.000 1.048 126 K CA 1.885 58.169 56.287 -0.005 0.000 0.926 126 K CB -0.074 32.421 32.500 -0.008 0.000 0.713 126 K HN 0.440 nan 8.250 nan 0.000 0.444 127 S N -1.481 114.209 115.700 -0.016 0.000 2.423 127 S HA -0.034 4.436 4.470 -0.001 0.000 0.231 127 S C 1.419 176.012 174.600 -0.013 0.000 1.014 127 S CA 1.316 59.506 58.200 -0.017 0.000 0.965 127 S CB 0.043 63.228 63.200 -0.025 0.000 0.785 127 S HN 0.589 nan 8.310 nan 0.000 0.495 128 G N -1.001 107.792 108.800 -0.012 0.000 2.227 128 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.168 128 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.168 128 G C 0.103 174.997 174.900 -0.010 0.000 1.006 128 G CA 0.016 45.115 45.100 -0.003 0.000 0.684 128 G HN 0.674 nan 8.290 nan 0.000 0.489 129 T N 0.379 114.913 114.554 -0.034 0.000 2.907 129 T HA 0.769 5.118 4.350 -0.001 0.000 0.292 129 T C -0.420 174.212 174.700 -0.112 0.000 1.043 129 T CA 0.356 62.423 62.100 -0.056 0.000 1.003 129 T CB 1.994 70.829 68.868 -0.055 0.000 1.084 129 T HN 1.414 nan 8.240 nan 0.000 0.483 130 A N 1.970 124.691 122.820 -0.166 0.000 2.466 130 A HA 0.660 4.980 4.320 -0.001 0.000 0.291 130 A C -0.234 177.160 177.584 -0.318 0.000 1.234 130 A CA -0.691 51.142 52.037 -0.341 0.000 0.752 130 A CB 0.652 19.288 19.000 -0.608 0.000 1.153 130 A HN 0.639 nan 8.150 nan 0.000 0.458 131 S N 1.124 116.672 115.700 -0.253 0.000 2.457 131 S HA 0.546 5.015 4.470 -0.001 0.000 0.289 131 S C -0.052 174.439 174.600 -0.181 0.000 1.163 131 S CA -0.529 57.553 58.200 -0.196 0.000 1.078 131 S CB 1.391 64.517 63.200 -0.122 0.000 0.987 131 S HN 0.577 nan 8.310 nan 0.000 0.482 132 V N 3.730 123.538 119.914 -0.177 0.000 2.370 132 V HA 0.427 4.546 4.120 -0.001 0.000 0.283 132 V C -0.221 175.970 176.094 0.161 0.000 1.023 132 V CA -0.729 61.564 62.300 -0.012 0.000 0.857 132 V CB 1.388 33.189 31.823 -0.037 0.000 0.985 132 V HN 0.667 nan 8.190 nan 0.000 0.443 133 V N 4.131 124.272 119.914 0.378 0.000 2.398 133 V HA 0.333 4.452 4.120 -0.001 0.000 0.286 133 V C -0.028 176.462 176.094 0.660 0.000 1.026 133 V CA -0.433 62.157 62.300 0.483 0.000 0.868 133 V CB 1.660 33.656 31.823 0.288 0.000 0.982 133 V HN 1.036 nan 8.190 nan 0.000 0.443 134 c N 7.478 126.453 118.600 0.624 0.000 2.281 134 c HA 0.753 5.322 4.570 -0.001 0.000 0.325 134 c C -0.366 173.901 174.090 0.294 0.000 1.282 134 c CA -0.642 55.884 56.329 0.328 0.000 1.640 134 c CB 0.088 42.539 42.510 -0.098 0.000 2.288 134 c HN 0.820 nan 8.230 nan 0.000 0.507 135 L N 7.747 129.175 121.223 0.341 0.000 2.296 135 L HA 0.682 5.021 4.340 -0.001 0.000 0.286 135 L C -0.846 176.213 176.870 0.314 0.000 1.023 135 L CA -0.119 54.935 54.840 0.358 0.000 0.812 135 L CB 1.248 43.601 42.059 0.490 0.000 1.223 135 L HN 0.660 nan 8.230 nan 0.000 0.421 136 L N 4.380 125.762 121.223 0.264 0.000 2.294 136 L HA 0.539 4.878 4.340 -0.001 0.000 0.283 136 L C -0.370 176.757 176.870 0.429 0.000 1.015 136 L CA -0.483 54.499 54.840 0.237 0.000 0.831 136 L CB 0.811 42.860 42.059 -0.017 0.000 1.217 136 L HN 0.660 nan 8.230 nan 0.000 0.420 137 N N 2.539 121.483 118.700 0.406 0.000 2.438 137 N HA 0.236 4.975 4.740 -0.001 0.000 0.282 137 N C -0.531 175.158 175.510 0.299 0.000 1.037 137 N CA -0.684 52.575 53.050 0.348 0.000 0.942 137 N CB 0.706 39.422 38.487 0.382 0.000 1.136 137 N HN 0.579 nan 8.380 nan 0.000 0.481 138 N N 1.396 120.186 118.700 0.150 0.000 2.642 138 N HA -0.221 4.518 4.740 -0.001 0.000 0.269 138 N C -1.507 174.069 175.510 0.109 0.000 1.073 138 N CA 0.761 53.842 53.050 0.053 0.000 0.748 138 N CB -1.179 37.350 38.487 0.071 0.000 0.894 138 N HN 0.371 nan 8.380 nan 0.000 0.548 139 F N -1.594 118.394 119.950 0.063 0.000 2.575 139 F HA 0.844 5.371 4.527 -0.001 0.000 0.330 139 F C -0.290 175.639 175.800 0.215 0.000 1.056 139 F CA -1.478 56.520 58.000 -0.002 0.000 0.964 139 F CB 1.287 40.098 39.000 -0.315 0.000 1.258 139 F HN 0.046 nan 8.300 nan 0.000 0.484 140 Y N 2.202 122.694 120.300 0.321 0.000 2.482 140 Y HA 0.531 5.080 4.550 -0.002 0.000 0.334 140 Y C -2.939 173.258 175.900 0.495 0.000 1.091 140 Y CA -2.363 55.964 58.100 0.378 0.000 1.027 140 Y CB 2.482 41.071 38.460 0.214 0.000 1.306 140 Y HN 0.511 nan 8.280 nan 0.000 0.446 141 P HA 0.174 nan 4.420 nan 0.000 0.289 141 P C 0.002 177.234 177.300 -0.112 0.000 1.299 141 P CA -0.083 62.487 63.100 -0.883 0.000 0.766 141 P CB 0.880 32.161 31.700 -0.699 0.000 1.226 142 R N -0.543 119.715 120.500 -0.404 0.000 2.148 142 R HA -0.030 4.309 4.340 -0.001 0.000 0.227 142 R C -0.010 176.323 176.300 0.055 0.000 1.103 142 R CA 0.893 56.761 56.100 -0.385 0.000 0.983 142 R CB -0.721 28.886 30.300 -1.155 0.000 0.874 142 R HN 0.298 nan 8.270 nan 0.000 0.451 143 E N 1.207 121.386 120.200 -0.035 0.000 2.366 143 E HA 0.334 4.683 4.350 -0.001 0.000 0.266 143 E C -0.830 175.794 176.600 0.040 0.000 1.015 143 E CA 0.662 57.050 56.400 -0.020 0.000 0.906 143 E CB 1.369 31.016 29.700 -0.089 0.000 0.979 143 E HN 0.479 nan 8.360 nan 0.000 0.443 144 A N 3.371 126.196 122.820 0.010 0.000 2.589 144 A HA 0.611 4.931 4.320 -0.001 0.000 0.296 144 A C -1.279 176.260 177.584 -0.076 0.000 1.062 144 A CA -0.912 51.091 52.037 -0.057 0.000 0.686 144 A CB 1.398 20.230 19.000 -0.280 0.000 1.282 144 A HN 0.405 nan 8.150 nan 0.000 0.404 145 K N 1.288 121.633 120.400 -0.092 0.000 2.323 145 K HA 0.674 4.993 4.320 -0.001 0.000 0.259 145 K C -1.483 175.051 176.600 -0.109 0.000 0.947 145 K CA -0.310 55.931 56.287 -0.078 0.000 0.819 145 K CB 1.735 34.197 32.500 -0.063 0.000 1.109 145 K HN 0.526 nan 8.250 nan 0.000 0.429 146 V N 4.582 124.434 119.914 -0.103 0.000 2.483 146 V HA 0.408 4.527 4.120 -0.001 0.000 0.295 146 V C -0.606 175.400 176.094 -0.146 0.000 1.035 146 V CA -0.624 61.575 62.300 -0.169 0.000 0.896 146 V CB 1.576 33.295 31.823 -0.173 0.000 0.986 146 V HN 0.781 nan 8.190 nan 0.000 0.447 147 Q N 2.994 122.665 119.800 -0.215 0.000 2.274 147 Q HA 0.348 4.687 4.340 -0.001 0.000 0.268 147 Q C -1.678 174.221 176.000 -0.169 0.000 1.015 147 Q CA -0.422 55.311 55.803 -0.117 0.000 0.775 147 Q CB 2.459 31.160 28.738 -0.062 0.000 1.256 147 Q HN 0.748 nan 8.270 nan 0.000 0.442 148 W N 2.787 124.087 121.300 -0.001 0.000 2.316 148 W HA 0.364 5.024 4.660 -0.001 0.000 0.311 148 W C 0.135 176.631 176.519 -0.037 0.000 1.217 148 W CA -0.236 57.110 57.345 0.001 0.000 1.199 148 W CB 1.013 30.488 29.460 0.025 0.000 1.202 148 W HN 0.185 nan 8.180 nan 0.000 0.528 149 K N 2.391 122.916 120.400 0.208 0.000 2.443 149 K HA 0.520 4.839 4.320 -0.001 0.000 0.252 149 K C -1.154 175.408 176.600 -0.064 0.000 0.933 149 K CA -0.935 55.377 56.287 0.041 0.000 0.792 149 K CB 2.422 34.914 32.500 -0.013 0.000 1.185 149 K HN 0.143 nan 8.250 nan 0.000 0.425 150 V N 3.489 123.290 119.914 -0.189 0.000 2.361 150 V HA 0.142 4.261 4.120 -0.001 0.000 0.252 150 V C -0.613 175.293 176.094 -0.313 0.000 0.986 150 V CA -0.390 61.630 62.300 -0.467 0.000 1.033 150 V CB 0.150 31.585 31.823 -0.646 0.000 1.282 150 V HN 0.934 nan 8.190 nan 0.000 0.514 151 D N 2.472 122.740 120.400 -0.220 0.000 3.092 151 D HA -0.144 4.495 4.640 -0.001 0.000 0.214 151 D C 0.869 177.125 176.300 -0.073 0.000 1.081 151 D CA 1.034 54.965 54.000 -0.116 0.000 0.874 151 D CB -1.244 39.522 40.800 -0.057 0.000 1.085 151 D HN 0.655 nan 8.370 nan 0.000 0.441 152 N N -1.681 116.972 118.700 -0.078 0.000 2.984 152 N HA -0.205 4.534 4.740 -0.001 0.000 0.227 152 N C -0.259 175.227 175.510 -0.039 0.000 0.903 152 N CA 1.425 54.445 53.050 -0.050 0.000 0.995 152 N CB -1.119 37.344 38.487 -0.039 0.000 1.065 152 N HN 0.590 nan 8.380 nan 0.000 0.585 153 A N 1.342 124.135 122.820 -0.045 0.000 2.269 153 A HA 0.520 4.839 4.320 -0.001 0.000 0.302 153 A C 0.587 178.158 177.584 -0.021 0.000 1.266 153 A CA -0.456 51.564 52.037 -0.028 0.000 0.894 153 A CB 0.322 19.308 19.000 -0.024 0.000 1.147 153 A HN 0.268 nan 8.150 nan 0.000 0.537 154 L N 3.446 124.666 121.223 -0.005 0.000 2.534 154 L HA 0.010 4.349 4.340 -0.001 0.000 0.271 154 L C 0.387 177.271 176.870 0.025 0.000 1.178 154 L CA 0.102 54.950 54.840 0.014 0.000 0.907 154 L CB 0.192 42.258 42.059 0.011 0.000 1.164 154 L HN 0.725 nan 8.230 nan 0.000 0.482 155 Q N 2.566 122.400 119.800 0.056 0.000 2.306 155 Q HA 0.376 4.715 4.340 -0.001 0.000 0.241 155 Q C -0.281 175.756 176.000 0.061 0.000 0.948 155 Q CA -0.178 55.656 55.803 0.052 0.000 0.886 155 Q CB 1.869 30.655 28.738 0.080 0.000 1.227 155 Q HN 0.702 nan 8.270 nan 0.000 0.457 156 S N -1.935 113.788 115.700 0.038 0.000 2.546 156 S HA 0.631 5.100 4.470 -0.001 0.000 0.272 156 S C 0.293 174.909 174.600 0.026 0.000 1.140 156 S CA -0.397 57.826 58.200 0.039 0.000 0.920 156 S CB 1.701 64.919 63.200 0.030 0.000 1.083 156 S HN 0.916 nan 8.310 nan 0.000 0.476 157 G N 2.221 111.039 108.800 0.030 0.000 2.176 157 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.252 157 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.252 157 G C 0.034 174.937 174.900 0.004 0.000 1.024 157 G CA 0.330 45.441 45.100 0.019 0.000 0.755 157 G HN 1.279 nan 8.290 nan 0.000 0.507 158 N N -0.943 117.752 118.700 -0.008 0.000 2.167 158 N HA 0.260 4.999 4.740 -0.001 0.000 0.234 158 N C 0.305 175.766 175.510 -0.083 0.000 1.312 158 N CA 0.592 53.616 53.050 -0.043 0.000 0.861 158 N CB 0.085 38.537 38.487 -0.059 0.000 1.217 158 N HN 0.861 nan 8.380 nan 0.000 0.504 159 S N -0.487 115.193 115.700 -0.034 0.000 2.600 159 S HA 0.688 5.157 4.470 -0.001 0.000 0.300 159 S C -0.817 173.816 174.600 0.054 0.000 1.087 159 S CA -0.663 57.528 58.200 -0.015 0.000 0.965 159 S CB 2.323 65.571 63.200 0.079 0.000 1.089 159 S HN 0.127 nan 8.310 nan 0.000 0.496 160 Q N 0.522 120.368 119.800 0.076 0.000 2.359 160 Q HA 0.493 4.832 4.340 -0.001 0.000 0.274 160 Q C -1.232 174.841 176.000 0.122 0.000 1.074 160 Q CA -0.678 55.173 55.803 0.082 0.000 0.810 160 Q CB 2.600 31.368 28.738 0.049 0.000 1.342 160 Q HN 0.898 nan 8.270 nan 0.000 0.427 161 E N 0.142 120.410 120.200 0.113 0.000 2.359 161 E HA 0.768 5.117 4.350 -0.001 0.000 0.266 161 E C -1.197 175.462 176.600 0.098 0.000 0.920 161 E CA -0.881 55.594 56.400 0.126 0.000 0.788 161 E CB 2.185 31.966 29.700 0.136 0.000 1.279 161 E HN 0.479 nan 8.360 nan 0.000 0.438 162 S N 0.611 116.374 115.700 0.106 0.000 2.533 162 S HA 0.447 4.916 4.470 -0.001 0.000 0.271 162 S C -1.482 173.187 174.600 0.114 0.000 1.143 162 S CA -0.822 57.433 58.200 0.092 0.000 0.891 162 S CB 1.861 65.104 63.200 0.072 0.000 1.105 162 S HN 0.535 nan 8.310 nan 0.000 0.468 163 V N 3.426 123.406 119.914 0.111 0.000 2.581 163 V HA 0.764 4.883 4.120 -0.001 0.000 0.303 163 V C 0.636 176.805 176.094 0.125 0.000 1.041 163 V CA 0.123 62.506 62.300 0.138 0.000 0.907 163 V CB 1.806 33.705 31.823 0.126 0.000 0.994 163 V HN 1.309 nan 8.190 nan 0.000 0.442 164 T N 3.527 118.163 114.554 0.137 0.000 2.766 164 T HA 0.339 4.688 4.350 -0.001 0.000 0.295 164 T C 0.217 175.012 174.700 0.159 0.000 1.024 164 T CA -0.471 61.693 62.100 0.108 0.000 1.018 164 T CB 0.634 69.538 68.868 0.060 0.000 1.002 164 T HN 0.882 nan 8.240 nan 0.000 0.532 165 E N 0.636 120.894 120.200 0.098 0.000 2.391 165 E HA 0.047 4.396 4.350 -0.001 0.000 0.255 165 E C -0.095 176.501 176.600 -0.007 0.000 1.187 165 E CA -0.643 55.819 56.400 0.102 0.000 0.941 165 E CB 0.474 30.201 29.700 0.045 0.000 1.010 165 E HN 0.785 nan 8.360 nan 0.000 0.458 166 Q N 0.709 120.450 119.800 -0.098 0.000 2.330 166 Q HA -0.055 4.284 4.340 -0.001 0.000 0.279 166 Q C -0.182 175.663 176.000 -0.258 0.000 1.024 166 Q CA -0.013 55.514 55.803 -0.461 0.000 0.900 166 Q CB 0.589 29.109 28.738 -0.363 0.000 1.221 166 Q HN 0.462 nan 8.270 nan 0.000 0.396 167 D N 2.160 122.384 120.400 -0.293 0.000 2.390 167 D HA -0.015 4.624 4.640 -0.001 0.000 0.249 167 D C -0.122 176.113 176.300 -0.109 0.000 1.144 167 D CA 0.156 54.061 54.000 -0.158 0.000 0.880 167 D CB 1.199 41.912 40.800 -0.146 0.000 1.182 167 D HN 0.584 nan 8.370 nan 0.000 0.451 168 S N 2.750 118.413 115.700 -0.061 0.000 2.522 168 S HA -0.055 4.415 4.470 -0.001 0.000 0.227 168 S C 1.434 176.019 174.600 -0.025 0.000 0.986 168 S CA 0.676 58.858 58.200 -0.029 0.000 0.929 168 S CB 0.322 63.518 63.200 -0.006 0.000 0.769 168 S HN 0.470 nan 8.310 nan 0.000 0.529 169 K N 0.961 121.339 120.400 -0.036 0.000 2.172 169 K HA 0.048 4.367 4.320 -0.001 0.000 0.203 169 K C 1.177 177.753 176.600 -0.040 0.000 1.040 169 K CA 1.139 57.409 56.287 -0.028 0.000 0.974 169 K CB 0.063 32.550 32.500 -0.021 0.000 0.857 169 K HN 0.242 nan 8.250 nan 0.000 0.464 170 D N -0.908 119.459 120.400 -0.054 0.000 2.433 170 D HA 0.078 4.717 4.640 -0.001 0.000 0.211 170 D C -0.266 175.978 176.300 -0.093 0.000 1.114 170 D CA -0.003 53.961 54.000 -0.060 0.000 0.837 170 D CB 0.581 41.357 40.800 -0.040 0.000 0.984 170 D HN -0.066 nan 8.370 nan 0.000 0.505 171 S N -0.822 114.805 115.700 -0.120 0.000 3.490 171 S HA -0.177 4.292 4.470 -0.001 0.000 0.301 171 S C 0.595 175.075 174.600 -0.200 0.000 1.233 171 S CA 1.022 59.123 58.200 -0.166 0.000 0.914 171 S CB -2.693 60.412 63.200 -0.158 0.000 1.047 171 S HN 0.840 nan 8.310 nan 0.000 0.602 172 T N -1.402 113.029 114.554 -0.205 0.000 2.884 172 T HA 0.746 5.095 4.350 -0.001 0.000 0.277 172 T C -0.333 174.057 174.700 -0.517 0.000 0.976 172 T CA -0.570 61.416 62.100 -0.190 0.000 0.956 172 T CB 0.912 69.726 68.868 -0.090 0.000 1.113 172 T HN 0.171 nan 8.240 nan 0.000 0.554 173 Y N -0.787 119.303 120.300 -0.349 0.000 2.524 173 Y HA 0.633 5.183 4.550 -0.001 0.000 0.344 173 Y C 0.352 175.803 175.900 -0.748 0.000 1.012 173 Y CA -0.865 56.919 58.100 -0.527 0.000 1.068 173 Y CB 2.632 40.688 38.460 -0.673 0.000 1.249 173 Y HN 0.735 nan 8.280 nan 0.000 0.468 174 S N 2.414 118.001 115.700 -0.188 0.000 2.536 174 S HA 0.715 5.184 4.470 -0.001 0.000 0.298 174 S C -1.592 173.162 174.600 0.257 0.000 1.083 174 S CA -0.762 57.473 58.200 0.058 0.000 0.995 174 S CB 1.622 64.878 63.200 0.094 0.000 1.058 174 S HN 0.569 nan 8.310 nan 0.000 0.488 175 L N 1.907 123.410 121.223 0.467 0.000 2.408 175 L HA 0.727 5.066 4.340 -0.001 0.000 0.268 175 L C -0.729 176.291 176.870 0.250 0.000 0.986 175 L CA -0.173 54.878 54.840 0.351 0.000 0.820 175 L CB 2.031 44.339 42.059 0.414 0.000 1.303 175 L HN 0.658 nan 8.230 nan 0.000 0.411 176 S N 2.593 118.410 115.700 0.195 0.000 2.449 176 S HA 0.620 5.089 4.470 -0.001 0.000 0.310 176 S C -0.893 173.824 174.600 0.195 0.000 1.096 176 S CA -0.395 57.917 58.200 0.188 0.000 1.095 176 S CB 1.441 64.729 63.200 0.147 0.000 1.007 176 S HN 0.655 nan 8.310 nan 0.000 0.474 177 S N 3.541 119.392 115.700 0.252 0.000 2.519 177 S HA 0.667 5.136 4.470 -0.001 0.000 0.309 177 S C -0.894 173.999 174.600 0.489 0.000 1.100 177 S CA -0.407 57.998 58.200 0.341 0.000 1.059 177 S CB 1.133 64.539 63.200 0.344 0.000 1.008 177 S HN 0.717 nan 8.310 nan 0.000 0.478 178 T N 5.355 120.107 114.554 0.330 0.000 2.786 178 T HA 0.431 4.780 4.350 -0.001 0.000 0.283 178 T C -0.852 173.799 174.700 -0.083 0.000 0.992 178 T CA -0.400 61.797 62.100 0.161 0.000 0.954 178 T CB 0.978 69.888 68.868 0.070 0.000 0.934 178 T HN 0.573 nan 8.240 nan 0.000 0.440 179 L N 4.186 125.120 121.223 -0.483 0.000 2.264 179 L HA 0.586 4.925 4.340 -0.001 0.000 0.289 179 L C -0.262 176.373 176.870 -0.391 0.000 1.044 179 L CA 0.267 54.663 54.840 -0.739 0.000 0.807 179 L CB 0.969 42.059 42.059 -1.615 0.000 1.192 179 L HN 0.565 nan 8.230 nan 0.000 0.425 180 T N 6.720 121.131 114.554 -0.238 0.000 2.786 180 T HA 0.665 5.014 4.350 -0.001 0.000 0.283 180 T C -0.359 174.277 174.700 -0.105 0.000 0.992 180 T CA -0.346 61.661 62.100 -0.155 0.000 0.954 180 T CB 0.745 69.551 68.868 -0.103 0.000 0.934 180 T HN 0.461 nan 8.240 nan 0.000 0.440 181 L N 1.627 122.801 121.223 -0.083 0.000 2.283 181 L HA 0.690 5.030 4.340 -0.001 0.000 0.259 181 L C 0.612 177.484 176.870 0.004 0.000 1.027 181 L CA -1.350 53.486 54.840 -0.006 0.000 0.828 181 L CB 1.922 44.029 42.059 0.080 0.000 1.380 181 L HN 0.643 nan 8.230 nan 0.000 0.425 182 S N -0.784 114.943 115.700 0.044 0.000 2.603 182 S HA 0.151 4.620 4.470 -0.001 0.000 0.268 182 S C 0.770 175.424 174.600 0.090 0.000 1.317 182 S CA -0.449 57.777 58.200 0.044 0.000 1.012 182 S CB 1.520 64.748 63.200 0.047 0.000 0.926 182 S HN 0.756 nan 8.310 nan 0.000 0.539 183 K N 1.538 121.982 120.400 0.073 0.000 2.044 183 K HA -0.186 4.133 4.320 -0.001 0.000 0.210 183 K C 2.232 178.928 176.600 0.161 0.000 1.049 183 K CA 1.628 57.991 56.287 0.127 0.000 0.927 183 K CB -1.049 31.499 32.500 0.079 0.000 0.713 183 K HN 0.779 nan 8.250 nan 0.000 0.443 184 A N 1.359 124.242 122.820 0.105 0.000 1.884 184 A HA -0.273 4.046 4.320 -0.001 0.000 0.219 184 A C 1.807 179.465 177.584 0.123 0.000 1.197 184 A CA 2.422 54.513 52.037 0.091 0.000 0.637 184 A CB -1.042 17.995 19.000 0.062 0.000 0.827 184 A HN 0.540 nan 8.150 nan 0.000 0.450 185 D N -2.358 118.135 120.400 0.155 0.000 2.144 185 D HA -0.123 4.517 4.640 -0.001 0.000 0.199 185 D C 1.673 178.187 176.300 0.357 0.000 0.984 185 D CA 1.362 55.499 54.000 0.228 0.000 0.834 185 D CB -0.325 40.594 40.800 0.198 0.000 0.955 185 D HN 0.584 nan 8.370 nan 0.000 0.465 186 Y N 1.485 121.892 120.300 0.179 0.000 2.224 186 Y HA -0.085 4.464 4.550 -0.002 0.000 0.289 186 Y C 0.792 176.841 175.900 0.249 0.000 1.146 186 Y CA 1.213 59.432 58.100 0.199 0.000 1.182 186 Y CB -0.001 38.467 38.460 0.014 0.000 0.983 186 Y HN -0.057 nan 8.280 nan 0.000 0.524 187 E N 0.291 120.548 120.200 0.095 0.000 2.351 187 E HA 0.047 4.396 4.350 -0.001 0.000 0.236 187 E C 0.847 177.433 176.600 -0.022 0.000 1.341 187 E CA -0.015 56.378 56.400 -0.012 0.000 1.579 187 E CB 0.055 29.775 29.700 0.035 0.000 1.393 187 E HN 0.430 nan 8.360 nan 0.000 0.438 188 K N -0.608 119.771 120.400 -0.036 0.000 2.502 188 K HA 0.124 4.443 4.320 -0.001 0.000 0.211 188 K C -0.094 176.198 176.600 -0.513 0.000 1.259 188 K CA 0.157 56.272 56.287 -0.287 0.000 0.983 188 K CB 0.715 32.964 32.500 -0.418 0.000 1.054 188 K HN 0.164 nan 8.250 nan 0.000 0.572 189 H N -0.741 118.309 119.070 -0.033 0.000 2.812 189 H HA 0.368 4.923 4.556 -0.002 0.000 0.355 189 H C 0.414 175.703 175.328 -0.066 0.000 1.207 189 H CA -0.768 55.221 56.048 -0.099 0.000 1.217 189 H CB 1.568 31.179 29.762 -0.252 0.000 1.874 189 H HN -0.245 nan 8.280 nan 0.000 0.581 190 K N -0.083 120.322 120.400 0.007 0.000 2.378 190 K HA 0.219 4.538 4.320 -0.001 0.000 0.222 190 K C -0.235 176.354 176.600 -0.017 0.000 1.178 190 K CA 0.078 56.372 56.287 0.011 0.000 0.827 190 K CB 0.691 33.184 32.500 -0.012 0.000 1.412 190 K HN 0.155 nan 8.250 nan 0.000 0.443 191 V N 3.323 123.157 119.914 -0.134 0.000 2.353 191 V HA 0.196 4.315 4.120 -0.001 0.000 0.264 191 V C -1.455 174.430 176.094 -0.348 0.000 1.049 191 V CA -0.428 61.765 62.300 -0.179 0.000 0.896 191 V CB -0.262 31.492 31.823 -0.114 0.000 1.025 191 V HN 0.126 nan 8.190 nan 0.000 0.475 192 Y N 5.453 125.470 120.300 -0.473 0.000 2.367 192 Y HA 0.686 5.235 4.550 -0.001 0.000 0.342 192 Y C 0.561 176.335 175.900 -0.210 0.000 0.979 192 Y CA -0.005 57.875 58.100 -0.368 0.000 1.161 192 Y CB 1.464 39.587 38.460 -0.562 0.000 1.155 192 Y HN 0.755 nan 8.280 nan 0.000 0.503 193 A N 2.320 125.198 122.820 0.097 0.000 2.401 193 A HA 0.674 4.993 4.320 -0.001 0.000 0.310 193 A C -1.357 176.230 177.584 0.005 0.000 1.075 193 A CA -0.743 51.328 52.037 0.056 0.000 0.746 193 A CB 1.097 20.079 19.000 -0.029 0.000 1.277 193 A HN 0.821 nan 8.150 nan 0.000 0.425 194 c N 1.998 120.469 118.600 -0.215 0.000 2.301 194 c HA 0.652 5.221 4.570 -0.001 0.000 0.323 194 c C -0.264 173.623 174.090 -0.337 0.000 1.265 194 c CA -0.412 55.575 56.329 -0.570 0.000 1.503 194 c CB -0.289 41.742 42.510 -0.797 0.000 2.195 194 c HN 0.886 nan 8.230 nan 0.000 0.477 195 E N 4.545 124.566 120.200 -0.297 0.000 2.146 195 E HA 0.506 4.855 4.350 -0.001 0.000 0.282 195 E C -1.103 175.376 176.600 -0.202 0.000 0.989 195 E CA -0.222 56.061 56.400 -0.195 0.000 0.799 195 E CB 1.434 31.055 29.700 -0.132 0.000 1.088 195 E HN 0.681 nan 8.360 nan 0.000 0.397 196 V N 4.053 123.863 119.914 -0.174 0.000 2.398 196 V HA 0.277 4.396 4.120 -0.001 0.000 0.286 196 V C 0.313 176.338 176.094 -0.115 0.000 1.026 196 V CA -0.607 61.594 62.300 -0.165 0.000 0.868 196 V CB 1.515 33.227 31.823 -0.185 0.000 0.982 196 V HN 0.738 nan 8.190 nan 0.000 0.443 197 T N 3.481 117.977 114.554 -0.098 0.000 2.807 197 T HA 0.616 4.965 4.350 -0.001 0.000 0.279 197 T C -0.946 173.737 174.700 -0.028 0.000 0.993 197 T CA -0.398 61.665 62.100 -0.061 0.000 0.970 197 T CB 1.113 69.945 68.868 -0.061 0.000 0.950 197 T HN 0.870 nan 8.240 nan 0.000 0.441 198 H N 2.655 121.654 119.070 -0.118 0.000 3.064 198 H HA 0.248 4.803 4.556 -0.001 0.000 0.352 198 H C 0.487 175.782 175.328 -0.055 0.000 1.260 198 H CA -0.374 55.606 56.048 -0.114 0.000 1.160 198 H CB 2.358 32.019 29.762 -0.170 0.000 1.879 198 H HN 0.826 nan 8.280 nan 0.000 0.544 199 Q N 2.169 121.580 119.800 -0.648 0.000 2.234 199 Q HA -0.063 4.276 4.340 -0.001 0.000 0.206 199 Q C 1.144 177.144 176.000 -0.001 0.000 0.980 199 Q CA 2.001 57.625 55.803 -0.298 0.000 0.869 199 Q CB -0.214 28.313 28.738 -0.350 0.000 0.912 199 Q HN 0.759 nan 8.270 nan 0.000 0.436 200 G N -0.159 108.836 108.800 0.325 0.000 3.088 200 G HA2 0.180 4.139 3.960 -0.001 0.000 0.212 200 G HA3 0.180 4.139 3.960 -0.001 0.000 0.212 200 G C -0.250 174.748 174.900 0.165 0.000 1.173 200 G CA -0.256 45.016 45.100 0.286 0.000 0.779 200 G HN 0.122 nan 8.290 nan 0.000 0.540 201 L N 0.851 122.152 121.223 0.129 0.000 2.305 201 L HA 0.416 4.756 4.340 -0.001 0.000 0.284 201 L C 1.303 178.187 176.870 0.023 0.000 1.013 201 L CA -0.286 54.587 54.840 0.055 0.000 0.819 201 L CB 1.520 43.600 42.059 0.036 0.000 1.227 201 L HN -0.024 nan 8.230 nan 0.000 0.417 202 S N 0.853 116.561 115.700 0.013 0.000 2.383 202 S HA -0.055 4.414 4.470 -0.001 0.000 0.229 202 S C 0.642 175.237 174.600 -0.007 0.000 1.030 202 S CA 1.239 59.441 58.200 0.003 0.000 1.002 202 S CB -0.111 63.090 63.200 0.001 0.000 0.829 202 S HN 0.770 nan 8.310 nan 0.000 0.467 203 S N -0.111 115.582 115.700 -0.012 0.000 2.537 203 S HA 0.560 5.029 4.470 -0.001 0.000 0.270 203 S C -3.501 171.081 174.600 -0.029 0.000 1.142 203 S CA -1.783 56.404 58.200 -0.021 0.000 0.870 203 S CB 1.184 64.371 63.200 -0.021 0.000 1.112 203 S HN -0.153 nan 8.310 nan 0.000 0.466 204 P HA 0.103 nan 4.420 nan 0.000 0.263 204 P C -0.460 176.805 177.300 -0.058 0.000 1.175 204 P CA -0.150 62.920 63.100 -0.050 0.000 0.761 204 P CB 0.322 31.989 31.700 -0.055 0.000 0.794 205 V N 4.033 123.902 119.914 -0.073 0.000 2.481 205 V HA 0.438 4.557 4.120 -0.001 0.000 0.286 205 V C -0.280 175.754 176.094 -0.101 0.000 1.042 205 V CA 0.127 62.376 62.300 -0.084 0.000 0.928 205 V CB 1.483 33.248 31.823 -0.096 0.000 0.986 205 V HN 0.549 nan 8.190 nan 0.000 0.462 206 T N 6.117 120.617 114.554 -0.090 0.000 2.856 206 T HA 0.598 4.948 4.350 -0.001 0.000 0.283 206 T C -0.968 173.681 174.700 -0.085 0.000 1.008 206 T CA -0.583 61.461 62.100 -0.093 0.000 0.997 206 T CB 1.504 70.329 68.868 -0.072 0.000 0.992 206 T HN 0.651 nan 8.240 nan 0.000 0.454 207 K N 2.040 122.389 120.400 -0.085 0.000 2.578 207 K HA 0.637 4.956 4.320 -0.001 0.000 0.250 207 K C -0.998 175.614 176.600 0.021 0.000 0.955 207 K CA -0.475 55.785 56.287 -0.045 0.000 0.825 207 K CB 1.250 33.706 32.500 -0.073 0.000 1.151 207 K HN 0.768 nan 8.250 nan 0.000 0.432 208 S N 1.696 117.436 115.700 0.068 0.000 2.651 208 S HA 0.860 5.329 4.470 -0.001 0.000 0.279 208 S C -1.072 173.653 174.600 0.208 0.000 1.148 208 S CA -0.991 57.267 58.200 0.096 0.000 0.837 208 S CB 1.044 64.243 63.200 -0.001 0.000 1.138 208 S HN 0.436 nan 8.310 nan 0.000 0.478 209 F N -1.104 118.930 119.950 0.140 0.000 2.619 209 F HA 0.640 5.166 4.527 -0.001 0.000 0.308 209 F C -1.236 174.664 175.800 0.167 0.000 1.097 209 F CA -1.112 56.965 58.000 0.128 0.000 0.953 209 F CB 1.116 40.192 39.000 0.127 0.000 1.287 209 F HN 0.482 nan 8.300 nan 0.000 0.446 210 N N 3.703 122.536 118.700 0.222 0.000 2.422 210 N HA 0.211 4.950 4.740 -0.001 0.000 0.264 210 N C 0.235 175.927 175.510 0.302 0.000 1.063 210 N CA -0.492 52.645 53.050 0.144 0.000 0.959 210 N CB 1.443 39.989 38.487 0.099 0.000 1.087 210 N HN 0.703 nan 8.380 nan 0.000 0.483 211 R N 0.000 120.659 120.500 0.265 0.000 2.786 211 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 211 R CA 0.000 56.283 56.100 0.305 0.000 0.921 211 R CB 0.000 30.315 30.300 0.025 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535