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 3g71_1_H DATA FIRST_RESID 4 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIKVERGEE L 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.662 176.600 0.104 0.000 0.988 4 K CA 0.000 56.349 56.287 0.104 0.000 0.838 4 K CB 0.000 32.611 32.500 0.186 0.000 1.064 5 P HA 0.357 nan 4.420 nan 0.000 0.276 5 P C 0.276 177.623 177.300 0.077 0.000 1.244 5 P CA -0.505 62.626 63.100 0.051 0.000 0.801 5 P CB 0.690 32.396 31.700 0.010 0.000 1.006 6 A N 0.722 123.587 122.820 0.074 0.000 2.119 6 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 6 A C 1.997 179.604 177.584 0.038 0.000 1.152 6 A CA 1.291 53.386 52.037 0.098 0.000 0.708 6 A CB -1.309 17.739 19.000 0.081 0.000 0.805 6 A HN 0.606 nan 8.150 nan 0.000 0.460 7 S N 0.087 115.780 115.700 -0.011 0.000 2.400 7 S HA -0.224 4.246 4.470 -0.000 0.000 0.232 7 S C 1.817 176.343 174.600 -0.123 0.000 1.025 7 S CA 1.774 59.944 58.200 -0.050 0.000 0.993 7 S CB -0.648 62.523 63.200 -0.049 0.000 0.808 7 S HN 0.565 nan 8.310 nan 0.000 0.478 8 M N -0.553 118.910 119.600 -0.228 0.000 2.419 8 M HA 0.122 4.602 4.480 -0.000 0.000 0.264 8 M C 0.924 176.800 176.300 -0.706 0.000 1.082 8 M CA 1.236 56.220 55.300 -0.525 0.000 1.119 8 M CB -0.179 31.944 32.600 -0.797 0.000 1.398 8 M HN 0.407 nan 8.290 nan 0.000 0.453 9 Y N -1.391 118.899 120.300 -0.017 0.000 2.499 9 Y HA 0.205 4.755 4.550 -0.000 0.000 0.253 9 Y C 2.079 177.973 175.900 -0.011 0.000 1.105 9 Y CA -0.623 57.467 58.100 -0.017 0.000 1.240 9 Y CB 0.035 38.485 38.460 -0.018 0.000 1.289 9 Y HN 0.104 nan 8.280 nan 0.000 0.534 10 R N 0.636 121.193 120.500 0.096 0.000 2.096 10 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 10 R C -0.408 175.916 176.300 0.040 0.000 1.127 10 R CA 1.311 57.448 56.100 0.062 0.000 0.968 10 R CB -0.496 29.827 30.300 0.037 0.000 0.861 10 R HN 0.112 nan 8.270 nan 0.000 0.440 11 D N 1.260 121.674 120.400 0.024 0.000 2.312 11 D HA 0.208 4.848 4.640 -0.000 0.000 0.248 11 D C -0.051 176.263 176.300 0.025 0.000 1.086 11 D CA -0.299 53.710 54.000 0.015 0.000 0.948 11 D CB 1.555 42.354 40.800 -0.002 0.000 1.162 11 D HN 0.109 nan 8.370 nan 0.000 0.446 12 I N 1.832 122.415 120.570 0.020 0.000 2.276 12 I HA 0.029 4.199 4.170 -0.000 0.000 0.290 12 I C 0.227 176.353 176.117 0.016 0.000 1.109 12 I CA -0.183 61.133 61.300 0.026 0.000 1.229 12 I CB 0.295 38.310 38.000 0.026 0.000 1.452 12 I HN 0.298 nan 8.210 nan 0.000 0.497 13 D N 3.550 123.958 120.400 0.014 0.000 2.504 13 D HA 0.079 4.719 4.640 -0.000 0.000 0.276 13 D C 0.514 176.816 176.300 0.004 0.000 1.073 13 D CA 0.138 54.140 54.000 0.004 0.000 0.905 13 D CB 0.274 41.069 40.800 -0.010 0.000 1.350 13 D HN 0.168 nan 8.370 nan 0.000 0.496 14 K N 0.905 121.309 120.400 0.007 0.000 2.090 14 K HA 0.453 4.773 4.320 -0.000 0.000 0.250 14 K C -2.290 174.326 176.600 0.027 0.000 1.004 14 K CA -1.515 54.773 56.287 0.002 0.000 0.919 14 K CB 0.510 32.997 32.500 -0.020 0.000 1.045 14 K HN -0.013 nan 8.250 nan 0.000 0.471 15 P HA 0.020 nan 4.420 nan 0.000 0.274 15 P C -1.212 176.153 177.300 0.109 0.000 1.260 15 P CA -0.365 62.775 63.100 0.066 0.000 0.793 15 P CB 0.386 32.132 31.700 0.076 0.000 1.048 16 A N 1.087 123.975 122.820 0.112 0.000 2.444 16 A HA 0.123 4.443 4.320 -0.000 0.000 0.287 16 A C -0.936 176.772 177.584 0.207 0.000 1.195 16 A CA 0.264 52.379 52.037 0.130 0.000 0.858 16 A CB -1.330 17.720 19.000 0.084 0.000 1.117 16 A HN 0.494 nan 8.150 nan 0.000 0.521 17 Y N 3.772 124.108 120.300 0.060 0.000 2.854 17 Y HA 0.370 4.920 4.550 -0.000 0.000 0.330 17 Y C 1.219 177.163 175.900 0.073 0.000 1.037 17 Y CA -0.006 58.141 58.100 0.077 0.000 1.263 17 Y CB 0.874 39.379 38.460 0.075 0.000 1.120 17 Y HN 0.703 nan 8.280 nan 0.000 0.532 18 T N -0.836 113.701 114.554 -0.029 0.000 2.969 18 T HA 0.229 4.579 4.350 -0.000 0.000 0.258 18 T C 0.509 175.151 174.700 -0.096 0.000 0.962 18 T CA -0.321 61.750 62.100 -0.049 0.000 0.903 18 T CB 0.072 68.941 68.868 0.002 0.000 1.177 18 T HN 0.212 nan 8.240 nan 0.000 0.511 19 R N 2.919 123.366 120.500 -0.087 0.000 2.540 19 R HA 0.227 4.567 4.340 -0.000 0.000 0.317 19 R C 0.984 177.210 176.300 -0.123 0.000 1.233 19 R CA -0.072 55.997 56.100 -0.051 0.000 1.003 19 R CB -0.481 29.906 30.300 0.145 0.000 1.034 19 R HN 0.516 nan 8.270 nan 0.000 0.483 20 R N 1.605 122.023 120.500 -0.136 0.000 2.293 20 R HA -0.117 4.223 4.340 -0.000 0.000 0.219 20 R C 1.295 177.489 176.300 -0.177 0.000 1.091 20 R CA 0.990 57.011 56.100 -0.131 0.000 1.004 20 R CB 0.241 30.489 30.300 -0.087 0.000 0.865 20 R HN 0.575 nan 8.270 nan 0.000 0.469 21 E N -0.292 119.716 120.200 -0.320 0.000 2.481 21 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 21 E C 0.574 176.842 176.600 -0.553 0.000 1.047 21 E CA 0.961 57.078 56.400 -0.471 0.000 0.867 21 E CB 0.026 29.348 29.700 -0.630 0.000 0.858 21 E HN 0.531 nan 8.360 nan 0.000 0.513 22 Y N 0.281 120.553 120.300 -0.048 0.000 2.432 22 Y HA 0.388 4.938 4.550 -0.000 0.000 0.252 22 Y C 0.903 176.786 175.900 -0.028 0.000 1.097 22 Y CA -0.573 57.508 58.100 -0.032 0.000 1.250 22 Y CB 1.004 39.448 38.460 -0.026 0.000 1.245 22 Y HN -0.152 nan 8.280 nan 0.000 0.522 23 I N 1.439 122.024 120.570 0.026 0.000 2.378 23 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 23 I C -0.205 175.916 176.117 0.007 0.000 0.992 23 I CA -0.670 60.631 61.300 0.002 0.000 1.154 23 I CB 1.742 39.639 38.000 -0.171 0.000 1.315 23 I HN -0.042 nan 8.210 nan 0.000 0.448 24 T N 0.853 115.437 114.554 0.050 0.000 2.908 24 T HA 0.675 5.025 4.350 -0.000 0.000 0.290 24 T C 0.590 175.319 174.700 0.049 0.000 1.034 24 T CA -0.232 61.891 62.100 0.038 0.000 1.010 24 T CB 1.808 70.701 68.868 0.041 0.000 1.068 24 T HN 1.095 nan 8.240 nan 0.000 0.481 25 G N 1.624 110.445 108.800 0.035 0.000 2.182 25 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.248 25 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.248 25 G C -0.066 174.854 174.900 0.034 0.000 1.042 25 G CA -0.092 45.030 45.100 0.037 0.000 0.775 25 G HN 1.006 nan 8.290 nan 0.000 0.501 26 I N 1.217 121.801 120.570 0.024 0.000 2.396 26 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 26 I C -1.361 174.769 176.117 0.022 0.000 1.056 26 I CA -1.885 59.424 61.300 0.015 0.000 1.365 26 I CB 0.644 38.645 38.000 0.001 0.000 1.407 26 I HN -0.068 nan 8.210 nan 0.000 0.509 27 P HA 0.111 nan 4.420 nan 0.000 0.268 27 P C 0.324 177.674 177.300 0.084 0.000 1.205 27 P CA -0.209 62.925 63.100 0.057 0.000 0.771 27 P CB 0.544 32.290 31.700 0.076 0.000 0.858 28 G N 1.424 110.277 108.800 0.087 0.000 2.614 28 G HA2 0.179 4.139 3.960 -0.000 0.000 0.239 28 G HA3 0.179 4.139 3.960 -0.000 0.000 0.239 28 G C 0.001 174.995 174.900 0.156 0.000 1.240 28 G CA -0.310 44.845 45.100 0.092 0.000 0.842 28 G HN 0.505 nan 8.290 nan 0.000 0.584 29 S N -0.331 115.458 115.700 0.147 0.000 2.510 29 S HA 0.101 4.571 4.470 -0.000 0.000 0.279 29 S C 1.447 176.048 174.600 0.002 0.000 1.284 29 S CA -0.377 57.930 58.200 0.179 0.000 1.059 29 S CB 0.505 63.785 63.200 0.134 0.000 0.901 29 S HN 0.553 nan 8.310 nan 0.000 0.491 30 K N 3.609 123.883 120.400 -0.211 0.000 2.486 30 K HA 0.138 4.458 4.320 -0.000 0.000 0.194 30 K C 0.009 176.512 176.600 -0.161 0.000 1.033 30 K CA 0.437 56.557 56.287 -0.278 0.000 1.004 30 K CB -0.077 32.114 32.500 -0.516 0.000 0.798 30 K HN 0.643 nan 8.250 nan 0.000 0.495 31 I N 1.251 121.749 120.570 -0.120 0.000 2.421 31 I HA -0.044 4.126 4.170 -0.000 0.000 0.291 31 I C 1.292 177.341 176.117 -0.113 0.000 1.089 31 I CA -0.369 60.840 61.300 -0.153 0.000 1.354 31 I CB 1.299 39.150 38.000 -0.249 0.000 1.413 31 I HN 0.080 nan 8.210 nan 0.000 0.513 32 A N 6.075 128.834 122.820 -0.101 0.000 1.874 32 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 32 A C 0.931 178.492 177.584 -0.038 0.000 1.189 32 A CA 1.103 53.109 52.037 -0.052 0.000 0.615 32 A CB 0.025 19.001 19.000 -0.040 0.000 0.830 32 A HN 0.760 nan 8.150 nan 0.000 0.443 33 Q N -3.153 116.596 119.800 -0.084 0.000 2.451 33 Q HA 0.564 4.904 4.340 -0.000 0.000 0.281 33 Q C -0.611 175.291 176.000 -0.164 0.000 1.099 33 Q CA -0.473 55.304 55.803 -0.043 0.000 0.806 33 Q CB 1.840 30.577 28.738 -0.001 0.000 1.419 33 Q HN 0.575 nan 8.270 nan 0.000 0.427 34 H N -1.007 118.058 119.070 -0.009 0.000 2.926 34 H HA 0.219 4.775 4.556 -0.000 0.000 0.249 34 H C -0.593 174.769 175.328 0.056 0.000 0.963 34 H CA 0.033 56.059 56.048 -0.037 0.000 1.158 34 H CB 1.083 30.777 29.762 -0.114 0.000 1.445 34 H HN 0.050 nan 8.280 nan 0.000 0.452 35 K N 1.457 121.966 120.400 0.182 0.000 2.293 35 K HA 0.407 4.727 4.320 -0.000 0.000 0.267 35 K C -0.870 175.784 176.600 0.091 0.000 1.010 35 K CA -0.056 56.317 56.287 0.144 0.000 0.875 35 K CB 2.079 34.656 32.500 0.128 0.000 1.106 35 K HN 0.148 nan 8.250 nan 0.000 0.450 36 M N 0.064 119.714 119.600 0.084 0.000 2.761 36 M HA 0.489 4.969 4.480 -0.000 0.000 0.305 36 M C 0.856 177.107 176.300 -0.082 0.000 1.235 36 M CA -0.054 55.268 55.300 0.037 0.000 0.850 36 M CB 2.055 34.717 32.600 0.103 0.000 1.744 36 M HN 0.848 nan 8.290 nan 0.000 0.480 37 G N 1.069 109.722 108.800 -0.245 0.000 2.514 37 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.265 37 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.265 37 G C -0.443 174.252 174.900 -0.342 0.000 1.150 37 G CA -0.391 44.307 45.100 -0.671 0.000 0.959 37 G HN 0.674 nan 8.290 nan 0.000 0.556 38 R N 1.619 121.948 120.500 -0.284 0.000 2.522 38 R HA 0.301 4.641 4.340 -0.000 0.000 0.290 38 R C 1.401 177.688 176.300 -0.020 0.000 1.216 38 R CA 0.290 56.332 56.100 -0.096 0.000 1.250 38 R CB 0.521 30.809 30.300 -0.019 0.000 1.143 38 R HN 0.682 nan 8.270 nan 0.000 0.553 39 K N 0.727 121.118 120.400 -0.016 0.000 2.525 39 K HA -0.073 4.247 4.320 -0.000 0.000 0.192 39 K C 0.895 177.509 176.600 0.022 0.000 1.029 39 K CA 0.784 57.081 56.287 0.018 0.000 1.029 39 K CB 0.372 32.887 32.500 0.025 0.000 0.814 39 K HN 0.422 nan 8.250 nan 0.000 0.503 40 Q N 0.891 120.701 119.800 0.016 0.000 2.297 40 Q HA 0.079 4.419 4.340 -0.000 0.000 0.203 40 Q C 0.300 176.308 176.000 0.014 0.000 0.931 40 Q CA 0.406 56.216 55.803 0.012 0.000 0.885 40 Q CB 0.353 29.093 28.738 0.004 0.000 0.991 40 Q HN 0.213 nan 8.270 nan 0.000 0.498 41 K N 1.220 121.640 120.400 0.032 0.000 2.154 41 K HA 0.086 4.406 4.320 -0.000 0.000 0.264 41 K C -0.922 175.709 176.600 0.051 0.000 1.008 41 K CA -0.289 56.019 56.287 0.034 0.000 0.937 41 K CB 0.835 33.374 32.500 0.065 0.000 1.002 41 K HN -0.129 nan 8.250 nan 0.000 0.469 42 D N 0.594 121.000 120.400 0.009 0.000 2.348 42 D HA 0.169 4.809 4.640 -0.000 0.000 0.249 42 D C 0.631 176.928 176.300 -0.005 0.000 1.110 42 D CA 0.004 53.994 54.000 -0.017 0.000 0.967 42 D CB 1.285 42.060 40.800 -0.042 0.000 1.139 42 D HN 0.568 nan 8.370 nan 0.000 0.466 43 A N 0.536 123.253 122.820 -0.172 0.000 2.014 43 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 43 A C 1.239 178.735 177.584 -0.146 0.000 1.163 43 A CA 1.017 52.780 52.037 -0.456 0.000 0.652 43 A CB -0.103 18.370 19.000 -0.879 0.000 0.808 43 A HN 0.487 nan 8.150 nan 0.000 0.449 44 D N -0.033 120.326 120.400 -0.068 0.000 2.349 44 D HA -0.005 4.635 4.640 -0.000 0.000 0.224 44 D C 0.141 176.436 176.300 -0.007 0.000 1.029 44 D CA 0.499 54.495 54.000 -0.007 0.000 0.879 44 D CB -0.008 40.783 40.800 -0.014 0.000 0.906 44 D HN 0.360 nan 8.370 nan 0.000 0.528 45 D N -0.739 119.633 120.400 -0.047 0.000 2.349 45 D HA -0.009 4.631 4.640 -0.000 0.000 0.215 45 D C -0.189 175.935 176.300 -0.295 0.000 1.016 45 D CA 0.336 54.224 54.000 -0.186 0.000 0.870 45 D CB 0.144 40.768 40.800 -0.293 0.000 0.917 45 D HN 0.248 nan 8.370 nan 0.000 0.524 46 Y N -0.543 119.772 120.300 0.025 0.000 2.360 46 Y HA 0.307 4.857 4.550 -0.000 0.000 0.337 46 Y C -1.430 174.519 175.900 0.082 0.000 1.039 46 Y CA -2.120 56.023 58.100 0.072 0.000 1.109 46 Y CB 1.760 40.301 38.460 0.135 0.000 1.201 46 Y HN -0.173 nan 8.280 nan 0.000 0.458 47 P HA -0.059 nan 4.420 nan 0.000 0.220 47 P C -0.476 176.920 177.300 0.160 0.000 1.152 47 P CA 0.920 64.108 63.100 0.147 0.000 0.812 47 P CB 0.440 32.203 31.700 0.105 0.000 0.792 48 V N 0.748 120.777 119.914 0.193 0.000 2.435 48 V HA 0.331 4.450 4.120 -0.000 0.000 0.290 48 V C -0.132 176.067 176.094 0.175 0.000 1.030 48 V CA -0.456 61.934 62.300 0.150 0.000 0.881 48 V CB 1.503 33.386 31.823 0.100 0.000 0.983 48 V HN -0.030 nan 8.190 nan 0.000 0.445 49 Q N 5.342 125.229 119.800 0.145 0.000 2.337 49 Q HA 0.591 4.931 4.340 -0.000 0.000 0.264 49 Q C -1.708 174.320 176.000 0.047 0.000 1.007 49 Q CA -0.412 55.461 55.803 0.116 0.000 0.727 49 Q CB 1.466 30.347 28.738 0.238 0.000 1.256 49 Q HN 0.769 nan 8.270 nan 0.000 0.467 50 I N 2.238 122.811 120.570 0.006 0.000 2.433 50 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 50 I C -0.401 175.853 176.117 0.230 0.000 1.001 50 I CA -0.668 60.689 61.300 0.096 0.000 1.119 50 I CB 2.209 40.252 38.000 0.071 0.000 1.289 50 I HN 0.478 nan 8.210 nan 0.000 0.438 51 S N 5.732 121.557 115.700 0.209 0.000 2.568 51 S HA 0.580 5.050 4.470 -0.000 0.000 0.302 51 S C -0.732 173.890 174.600 0.037 0.000 1.082 51 S CA -0.577 57.703 58.200 0.133 0.000 1.009 51 S CB 2.158 65.382 63.200 0.040 0.000 1.069 51 S HN 0.404 nan 8.310 nan 0.000 0.500 52 L N 3.147 124.208 121.223 -0.269 0.000 2.255 52 L HA 0.559 4.899 4.340 -0.000 0.000 0.289 52 L C -1.193 175.604 176.870 -0.122 0.000 1.046 52 L CA -0.072 54.583 54.840 -0.308 0.000 0.816 52 L CB -0.013 41.665 42.059 -0.635 0.000 1.197 52 L HN 0.593 nan 8.230 nan 0.000 0.427 53 I N 5.654 126.197 120.570 -0.045 0.000 2.321 53 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 53 I C -0.318 175.780 176.117 -0.031 0.000 0.998 53 I CA -0.791 60.490 61.300 -0.031 0.000 1.227 53 I CB 1.711 39.707 38.000 -0.007 0.000 1.368 53 I HN 0.232 nan 8.210 nan 0.000 0.466 54 V N 7.525 127.416 119.914 -0.038 0.000 2.470 54 V HA 0.033 4.153 4.120 -0.000 0.000 0.276 54 V C 1.186 177.262 176.094 -0.030 0.000 1.040 54 V CA 0.253 62.531 62.300 -0.036 0.000 1.008 54 V CB 0.863 32.662 31.823 -0.040 0.000 0.990 54 V HN 0.798 nan 8.190 nan 0.000 0.477 55 E N 3.010 123.188 120.200 -0.036 0.000 2.230 55 E HA 0.017 4.367 4.350 -0.000 0.000 0.192 55 E C 0.237 176.821 176.600 -0.025 0.000 0.987 55 E CA 0.519 56.899 56.400 -0.033 0.000 0.841 55 E CB 0.468 30.141 29.700 -0.045 0.000 0.783 55 E HN 0.738 nan 8.360 nan 0.000 0.481 56 E N 0.680 120.866 120.200 -0.024 0.000 2.227 56 E HA 0.234 4.584 4.350 -0.000 0.000 0.268 56 E C -0.963 175.631 176.600 -0.011 0.000 0.907 56 E CA -0.404 55.986 56.400 -0.017 0.000 0.786 56 E CB 1.923 31.613 29.700 -0.018 0.000 1.191 56 E HN -0.179 nan 8.360 nan 0.000 0.411 57 T N 2.144 116.695 114.554 -0.006 0.000 2.750 57 T HA 0.239 4.589 4.350 -0.000 0.000 0.286 57 T C 0.133 174.835 174.700 0.004 0.000 0.911 57 T CA -0.308 61.791 62.100 -0.000 0.000 1.130 57 T CB -0.351 68.519 68.868 0.003 0.000 0.873 57 T HN 0.308 nan 8.240 nan 0.000 0.536 58 V N 1.847 121.764 119.914 0.005 0.000 3.119 58 V HA 0.670 4.790 4.120 -0.000 0.000 0.311 58 V C -0.853 175.252 176.094 0.019 0.000 1.259 58 V CA -1.266 61.041 62.300 0.012 0.000 1.067 58 V CB 2.218 34.046 31.823 0.009 0.000 1.123 58 V HN 0.579 nan 8.190 nan 0.000 0.463 59 Q N 0.822 120.640 119.800 0.030 0.000 2.337 59 Q HA 0.629 4.969 4.340 -0.000 0.000 0.264 59 Q C -1.768 174.254 176.000 0.038 0.000 1.007 59 Q CA -0.360 55.466 55.803 0.038 0.000 0.727 59 Q CB 1.992 30.766 28.738 0.059 0.000 1.256 59 Q HN 0.708 nan 8.270 nan 0.000 0.467 60 L N 3.048 124.283 121.223 0.019 0.000 2.287 60 L HA 0.554 4.894 4.340 -0.000 0.000 0.287 60 L C 0.274 177.151 176.870 0.012 0.000 1.022 60 L CA -0.787 54.064 54.840 0.018 0.000 0.814 60 L CB 1.087 43.145 42.059 -0.001 0.000 1.217 60 L HN 0.355 nan 8.230 nan 0.000 0.420 61 R N 1.126 121.642 120.500 0.027 0.000 2.738 61 R HA 0.048 4.388 4.340 -0.000 0.000 0.268 61 R C 1.128 177.492 176.300 0.107 0.000 1.062 61 R CA -0.567 55.545 56.100 0.021 0.000 1.158 61 R CB 0.475 30.792 30.300 0.030 0.000 1.046 61 R HN 0.656 nan 8.270 nan 0.000 0.493 62 H N 0.681 119.719 119.070 -0.053 0.000 2.489 62 H HA -0.041 4.515 4.556 -0.000 0.000 0.293 62 H C 1.524 176.826 175.328 -0.042 0.000 1.066 62 H CA 1.439 57.455 56.048 -0.053 0.000 1.305 62 H CB -0.592 29.140 29.762 -0.051 0.000 1.386 62 H HN 0.780 nan 8.280 nan 0.000 0.551 63 G N -0.193 108.710 108.800 0.172 0.000 2.453 63 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.215 63 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.215 63 G C 1.711 176.622 174.900 0.019 0.000 1.147 63 G CA 0.523 45.617 45.100 -0.010 0.000 0.802 63 G HN 0.495 nan 8.290 nan 0.000 0.535 64 S N 0.158 115.892 115.700 0.057 0.000 2.446 64 S HA 0.056 4.526 4.470 -0.000 0.000 0.225 64 S C 2.077 176.709 174.600 0.054 0.000 1.016 64 S CA 0.164 58.395 58.200 0.052 0.000 0.943 64 S CB -0.025 63.210 63.200 0.058 0.000 0.786 64 S HN 0.140 nan 8.310 nan 0.000 0.508 65 L N 1.755 123.000 121.223 0.038 0.000 2.109 65 L HA 0.070 4.410 4.340 -0.000 0.000 0.207 65 L C 2.381 179.273 176.870 0.037 0.000 1.086 65 L CA 1.580 56.434 54.840 0.023 0.000 0.760 65 L CB -0.803 41.235 42.059 -0.035 0.000 0.910 65 L HN 0.204 nan 8.230 nan 0.000 0.437 66 E N -0.307 119.886 120.200 -0.011 0.000 2.072 66 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 66 E C 2.169 178.765 176.600 -0.007 0.000 0.982 66 E CA 1.357 57.736 56.400 -0.035 0.000 0.803 66 E CB -0.182 29.465 29.700 -0.088 0.000 0.755 66 E HN 0.325 nan 8.360 nan 0.000 0.453 67 A N 0.391 123.212 122.820 0.003 0.000 1.933 67 A HA -0.169 4.150 4.320 -0.000 0.000 0.218 67 A C 2.406 180.000 177.584 0.017 0.000 1.175 67 A CA 2.275 54.315 52.037 0.006 0.000 0.628 67 A CB -0.926 18.081 19.000 0.010 0.000 0.814 67 A HN 0.436 nan 8.150 nan 0.000 0.444 68 S N -0.902 114.835 115.700 0.061 0.000 2.414 68 S HA -0.072 4.398 4.470 -0.000 0.000 0.227 68 S C 2.035 176.632 174.600 -0.005 0.000 1.022 68 S CA 0.919 59.163 58.200 0.074 0.000 0.958 68 S CB -0.345 62.979 63.200 0.207 0.000 0.797 68 S HN 0.563 nan 8.310 nan 0.000 0.493 69 R N 0.296 120.845 120.500 0.082 0.000 2.075 69 R HA 0.145 4.485 4.340 -0.000 0.000 0.226 69 R C 2.231 178.495 176.300 -0.060 0.000 1.114 69 R CA 0.973 57.071 56.100 -0.004 0.000 0.972 69 R CB -0.505 29.886 30.300 0.152 0.000 0.869 69 R HN 0.454 nan 8.270 nan 0.000 0.437 70 L N 1.029 122.234 121.223 -0.030 0.000 2.093 70 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 70 L C 2.183 179.028 176.870 -0.042 0.000 1.085 70 L CA 2.085 56.906 54.840 -0.032 0.000 0.755 70 L CB -0.396 41.647 42.059 -0.026 0.000 0.904 70 L HN 0.206 nan 8.230 nan 0.000 0.435 71 S N -1.656 114.013 115.700 -0.051 0.000 2.561 71 S HA 0.129 4.599 4.470 -0.000 0.000 0.225 71 S C 1.760 176.310 174.600 -0.084 0.000 0.977 71 S CA 0.424 58.589 58.200 -0.058 0.000 0.926 71 S CB -0.212 62.953 63.200 -0.057 0.000 0.769 71 S HN 0.394 nan 8.310 nan 0.000 0.533 72 A N 2.420 125.169 122.820 -0.120 0.000 1.920 72 A HA 0.216 4.536 4.320 -0.000 0.000 0.209 72 A C 2.124 179.644 177.584 -0.106 0.000 1.229 72 A CA 0.649 52.597 52.037 -0.147 0.000 0.671 72 A CB -0.744 18.084 19.000 -0.286 0.000 0.886 72 A HN 0.565 nan 8.150 nan 0.000 0.461 73 N N -0.526 118.122 118.700 -0.087 0.000 2.331 73 N HA -0.107 4.633 4.740 -0.000 0.000 0.180 73 N C 1.924 177.412 175.510 -0.035 0.000 1.019 73 N CA 0.561 53.591 53.050 -0.034 0.000 0.881 73 N CB -0.086 38.417 38.487 0.027 0.000 0.972 73 N HN 0.419 nan 8.380 nan 0.000 0.435 74 R N -0.388 120.095 120.500 -0.030 0.000 2.148 74 R HA -0.144 4.196 4.340 -0.000 0.000 0.227 74 R C 1.859 178.136 176.300 -0.037 0.000 1.103 74 R CA 1.083 57.167 56.100 -0.025 0.000 0.983 74 R CB -0.150 30.140 30.300 -0.016 0.000 0.874 74 R HN 0.335 nan 8.270 nan 0.000 0.451 75 H N -0.037 118.950 119.070 -0.138 0.000 2.403 75 H HA 0.054 4.610 4.556 -0.000 0.000 0.298 75 H C 1.768 176.958 175.328 -0.230 0.000 1.059 75 H CA 1.271 57.222 56.048 -0.162 0.000 1.363 75 H CB 0.055 29.721 29.762 -0.161 0.000 1.410 75 H HN 0.103 nan 8.280 nan 0.000 0.528 76 L N -0.382 120.661 121.223 -0.300 0.000 2.217 76 L HA -0.041 4.299 4.340 -0.000 0.000 0.211 76 L C 2.027 178.622 176.870 -0.459 0.000 1.107 76 L CA 0.669 55.173 54.840 -0.559 0.000 0.783 76 L CB -0.101 41.451 42.059 -0.845 0.000 0.919 76 L HN 0.325 nan 8.230 nan 0.000 0.442 77 I N -0.403 120.038 120.570 -0.215 0.000 2.617 77 I HA -0.222 3.948 4.170 -0.000 0.000 0.256 77 I C 2.606 178.643 176.117 -0.134 0.000 1.167 77 I CA 0.965 62.218 61.300 -0.078 0.000 1.469 77 I CB -0.073 37.923 38.000 -0.005 0.000 1.098 77 I HN 0.212 nan 8.210 nan 0.000 0.436 78 K N 0.756 121.033 120.400 -0.206 0.000 2.044 78 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 78 K C 1.881 178.304 176.600 -0.294 0.000 1.049 78 K CA 1.103 57.260 56.287 -0.216 0.000 0.945 78 K CB 0.211 32.583 32.500 -0.214 0.000 0.724 78 K HN 0.110 nan 8.250 nan 0.000 0.440 79 E N 0.457 120.377 120.200 -0.466 0.000 2.170 79 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 79 E C 1.780 178.092 176.600 -0.480 0.000 0.981 79 E CA 0.700 56.756 56.400 -0.574 0.000 0.830 79 E CB 0.348 29.493 29.700 -0.925 0.000 0.775 79 E HN 0.372 nan 8.360 nan 0.000 0.470 80 L N -0.733 120.266 121.223 -0.374 0.000 2.731 80 L HA 0.342 4.682 4.340 -0.000 0.000 0.240 80 L C 0.829 177.661 176.870 -0.064 0.000 1.120 80 L CA 0.129 54.842 54.840 -0.212 0.000 0.913 80 L CB 0.287 42.221 42.059 -0.209 0.000 1.213 80 L HN 0.025 nan 8.230 nan 0.000 0.515 81 G N 0.980 109.736 108.800 -0.074 0.000 2.662 81 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.686 81 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.686 81 G C 0.135 175.074 174.900 0.064 0.000 1.271 81 G CA -0.340 44.755 45.100 -0.008 0.000 0.816 81 G HN 0.224 nan 8.290 nan 0.000 0.608 82 E N 0.269 120.496 120.200 0.044 0.000 2.150 82 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 82 E C 1.370 178.010 176.600 0.066 0.000 0.985 82 E CA 1.462 57.897 56.400 0.059 0.000 0.814 82 E CB 0.135 29.849 29.700 0.024 0.000 0.752 82 E HN 0.629 nan 8.360 nan 0.000 0.466 83 E N 0.525 120.756 120.200 0.051 0.000 2.939 83 E HA 0.184 4.534 4.350 -0.000 0.000 0.215 83 E C 0.045 176.675 176.600 0.050 0.000 1.025 83 E CA -0.544 55.871 56.400 0.024 0.000 1.259 83 E CB 1.080 30.787 29.700 0.011 0.000 1.228 83 E HN 0.098 nan 8.360 nan 0.000 0.443 84 G N 0.547 109.428 108.800 0.134 0.000 2.684 84 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.255 84 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.255 84 G C -0.169 174.844 174.900 0.188 0.000 1.219 84 G CA -0.386 44.837 45.100 0.204 0.000 0.901 84 G HN 0.095 nan 8.290 nan 0.000 0.548 85 D N -0.183 120.361 120.400 0.240 0.000 2.741 85 D HA 0.361 5.001 4.640 -0.000 0.000 0.233 85 D C -0.572 175.955 176.300 0.379 0.000 1.160 85 D CA -0.105 54.062 54.000 0.278 0.000 1.003 85 D CB -0.545 40.402 40.800 0.244 0.000 1.064 85 D HN 0.377 nan 8.370 nan 0.000 0.503 86 Y N -1.591 118.750 120.300 0.068 0.000 2.670 86 Y HA 0.576 5.126 4.550 -0.000 0.000 0.334 86 Y C -1.610 174.210 175.900 -0.133 0.000 1.185 86 Y CA -1.480 56.526 58.100 -0.157 0.000 1.053 86 Y CB 1.157 39.547 38.460 -0.117 0.000 1.298 86 Y HN -0.054 nan 8.280 nan 0.000 0.459 87 K N 2.479 122.770 120.400 -0.181 0.000 2.651 87 K HA 0.484 4.804 4.320 -0.000 0.000 0.259 87 K C -2.127 174.567 176.600 0.157 0.000 1.017 87 K CA -0.751 55.491 56.287 -0.076 0.000 0.897 87 K CB 1.970 34.459 32.500 -0.019 0.000 1.262 87 K HN 0.951 nan 8.250 nan 0.000 0.460 88 M N 2.387 122.099 119.600 0.186 0.000 2.423 88 M HA 0.404 4.884 4.480 -0.000 0.000 0.335 88 M C -1.214 175.226 176.300 0.234 0.000 1.177 88 M CA -0.027 55.402 55.300 0.215 0.000 1.038 88 M CB 2.165 34.907 32.600 0.235 0.000 1.641 88 M HN 0.800 nan 8.290 nan 0.000 0.455 89 T N 4.590 119.301 114.554 0.261 0.000 2.881 89 T HA 0.473 4.823 4.350 -0.000 0.000 0.290 89 T C -1.419 173.443 174.700 0.270 0.000 1.000 89 T CA -0.604 61.656 62.100 0.266 0.000 0.978 89 T CB 1.518 70.560 68.868 0.290 0.000 0.997 89 T HN 0.565 nan 8.240 nan 0.000 0.443 90 L N 4.768 126.121 121.223 0.216 0.000 2.283 90 L HA 0.442 4.782 4.340 -0.000 0.000 0.281 90 L C 1.474 178.389 176.870 0.076 0.000 1.033 90 L CA -0.473 54.387 54.840 0.033 0.000 0.848 90 L CB 0.404 42.433 42.059 -0.050 0.000 1.226 90 L HN 0.621 nan 8.230 nan 0.000 0.429 91 R N 1.995 122.520 120.500 0.041 0.000 2.236 91 R HA 0.125 4.465 4.340 -0.000 0.000 0.208 91 R C -0.177 176.245 176.300 0.203 0.000 1.036 91 R CA 0.151 56.340 56.100 0.149 0.000 1.001 91 R CB -0.200 30.169 30.300 0.116 0.000 0.896 91 R HN 0.334 nan 8.270 nan 0.000 0.464 92 K N 1.495 121.924 120.400 0.048 0.000 2.201 92 K HA 0.288 4.608 4.320 -0.000 0.000 0.278 92 K C -0.930 175.701 176.600 0.052 0.000 1.027 92 K CA -0.471 55.867 56.287 0.085 0.000 0.909 92 K CB 0.810 33.287 32.500 -0.039 0.000 1.062 92 K HN -0.107 nan 8.250 nan 0.000 0.465 93 F N 3.228 123.118 119.950 -0.100 0.000 2.508 93 F HA 0.295 4.822 4.527 -0.000 0.000 0.325 93 F C -1.647 173.925 175.800 -0.380 0.000 1.090 93 F CA -2.460 55.401 58.000 -0.230 0.000 0.945 93 F CB 1.609 40.360 39.000 -0.416 0.000 1.156 93 F HN 0.305 nan 8.300 nan 0.000 0.463 94 P HA 0.083 nan 4.420 nan 0.000 0.263 94 P C 0.002 177.218 177.300 -0.140 0.000 1.601 94 P CA 0.239 63.275 63.100 -0.107 0.000 1.161 94 P CB 0.111 31.791 31.700 -0.033 0.000 1.730 95 H N 0.688 119.799 119.070 0.068 0.000 2.451 95 H HA 0.028 4.584 4.556 -0.000 0.000 0.294 95 H C 0.889 176.227 175.328 0.017 0.000 1.028 95 H CA 0.577 56.649 56.048 0.039 0.000 1.349 95 H CB 0.031 29.815 29.762 0.035 0.000 1.444 95 H HN 0.360 nan 8.280 nan 0.000 0.538 96 Q N 2.257 122.139 119.800 0.137 0.000 2.286 96 Q HA 0.143 4.483 4.340 -0.000 0.000 0.265 96 Q C -0.845 175.191 176.000 0.060 0.000 1.080 96 Q CA -0.089 55.776 55.803 0.104 0.000 0.906 96 Q CB 0.282 29.077 28.738 0.094 0.000 1.227 96 Q HN -0.028 nan 8.270 nan 0.000 0.409 97 V N 6.617 126.590 119.914 0.098 0.000 2.488 97 V HA 0.207 4.326 4.120 -0.000 0.000 0.277 97 V C 0.208 176.406 176.094 0.173 0.000 1.046 97 V CA -0.299 62.057 62.300 0.093 0.000 0.986 97 V CB 0.372 32.222 31.823 0.045 0.000 0.989 97 V HN 0.691 nan 8.190 nan 0.000 0.475 98 L N 6.124 127.342 121.223 -0.008 0.000 2.325 98 L HA 0.667 5.007 4.340 -0.000 0.000 0.278 98 L C 0.319 177.149 176.870 -0.067 0.000 1.023 98 L CA -0.646 54.140 54.840 -0.091 0.000 0.811 98 L CB 1.398 43.200 42.059 -0.427 0.000 1.249 98 L HN 0.601 nan 8.230 nan 0.000 0.431 99 R N 1.131 121.611 120.500 -0.033 0.000 2.893 99 R HA 0.716 5.056 4.340 -0.000 0.000 0.245 99 R C -0.942 175.395 176.300 0.062 0.000 1.192 99 R CA -0.940 55.123 56.100 -0.062 0.000 1.077 99 R CB 1.819 31.948 30.300 -0.286 0.000 1.253 99 R HN 0.545 nan 8.270 nan 0.000 0.505 100 E N 0.719 120.922 120.200 0.005 0.000 2.397 100 E HA 0.057 4.407 4.350 -0.000 0.000 0.293 100 E C -1.630 174.964 176.600 -0.010 0.000 0.930 100 E CA -0.501 55.924 56.400 0.042 0.000 0.793 100 E CB 1.446 31.209 29.700 0.106 0.000 1.259 100 E HN 0.409 nan 8.360 nan 0.000 0.406 101 N N 4.287 122.972 118.700 -0.025 0.000 2.739 101 N HA 0.067 4.807 4.740 -0.000 0.000 0.266 101 N C -0.853 174.657 175.510 0.001 0.000 1.168 101 N CA 0.056 53.096 53.050 -0.018 0.000 1.055 101 N CB 0.139 38.610 38.487 -0.027 0.000 1.393 101 N HN 0.369 nan 8.380 nan 0.000 0.514 115 G N 1.393 110.199 108.800 0.011 0.000 3.054 115 G HA2 0.225 4.185 3.960 -0.000 0.000 0.201 115 G HA3 0.225 4.185 3.960 -0.000 0.000 0.201 115 G C 0.422 175.326 174.900 0.008 0.000 1.694 115 G CA -0.196 44.908 45.100 0.007 0.000 0.742 115 G HN 0.384 nan 8.290 nan 0.000 0.790 116 M N 0.894 120.498 119.600 0.007 0.000 2.371 116 M HA 0.332 4.812 4.480 -0.000 0.000 0.246 116 M C 0.990 177.299 176.300 0.016 0.000 1.103 116 M CA -0.208 55.097 55.300 0.009 0.000 1.010 116 M CB -0.207 32.395 32.600 0.004 0.000 1.457 116 M HN 0.311 nan 8.290 nan 0.000 0.486 117 R N 1.022 121.532 120.500 0.017 0.000 2.389 117 R HA 0.383 4.723 4.340 -0.000 0.000 0.295 117 R C 0.444 176.762 176.300 0.031 0.000 1.075 117 R CA 0.787 56.899 56.100 0.020 0.000 1.005 117 R CB 0.450 30.760 30.300 0.016 0.000 0.987 117 R HN 0.282 nan 8.270 nan 0.000 0.452 118 A N 3.050 125.892 122.820 0.038 0.000 2.687 118 A HA -0.249 4.071 4.320 -0.000 0.000 0.299 118 A C 1.189 178.822 177.584 0.081 0.000 1.497 118 A CA 0.962 53.032 52.037 0.056 0.000 0.751 118 A CB -1.909 17.119 19.000 0.047 0.000 1.048 118 A HN 1.051 nan 8.150 nan 0.000 0.464 119 A N -0.830 122.037 122.820 0.078 0.000 2.125 119 A HA 0.244 4.564 4.320 -0.000 0.000 0.219 119 A C 0.712 178.352 177.584 0.092 0.000 1.156 119 A CA 1.005 53.082 52.037 0.067 0.000 0.671 119 A CB -0.284 18.739 19.000 0.040 0.000 0.794 119 A HN 1.647 nan 8.150 nan 0.000 0.459 120 F N 1.523 121.465 119.950 -0.013 0.000 2.571 120 F HA 0.372 4.899 4.527 -0.000 0.000 0.390 120 F C 1.198 176.995 175.800 -0.005 0.000 1.043 120 F CA -0.058 57.930 58.000 -0.021 0.000 1.164 120 F CB 0.068 39.058 39.000 -0.017 0.000 1.049 120 F HN 0.149 nan 8.300 nan 0.000 0.552 121 G N 5.797 114.412 108.800 -0.308 0.000 2.606 121 G HA2 0.275 4.235 3.960 -0.000 0.000 0.252 121 G HA3 0.275 4.235 3.960 -0.000 0.000 0.252 121 G C -0.932 173.901 174.900 -0.111 0.000 1.206 121 G CA -0.924 44.071 45.100 -0.175 0.000 0.861 121 G HN 0.811 nan 8.290 nan 0.000 0.561 122 K N -0.502 119.893 120.400 -0.009 0.000 2.118 122 K HA 0.489 4.809 4.320 -0.000 0.000 0.264 122 K C -0.682 175.931 176.600 0.022 0.000 1.000 122 K CA -0.848 55.466 56.287 0.044 0.000 0.929 122 K CB 1.376 33.910 32.500 0.057 0.000 1.021 122 K HN 0.143 nan 8.250 nan 0.000 0.463 123 I N 2.817 123.422 120.570 0.059 0.000 2.517 123 I HA -0.109 4.061 4.170 -0.000 0.000 0.285 123 I C 0.938 177.062 176.117 0.013 0.000 1.106 123 I CA 0.157 61.486 61.300 0.047 0.000 1.402 123 I CB 1.251 39.303 38.000 0.087 0.000 1.399 123 I HN 0.686 nan 8.210 nan 0.000 0.535 124 V N 2.814 122.711 119.914 -0.029 0.000 3.570 124 V HA 0.751 4.871 4.120 -0.000 0.000 0.257 124 V C 0.731 176.760 176.094 -0.107 0.000 1.272 124 V CA 0.675 62.947 62.300 -0.048 0.000 1.079 124 V CB -0.231 31.572 31.823 -0.034 0.000 0.829 124 V HN 0.818 nan 8.190 nan 0.000 0.454 125 G N 0.290 108.975 108.800 -0.191 0.000 2.427 125 G HA2 0.561 4.521 3.960 -0.000 0.000 0.306 125 G HA3 0.561 4.521 3.960 -0.000 0.000 0.306 125 G C -0.952 173.732 174.900 -0.359 0.000 1.280 125 G CA 0.186 45.091 45.100 -0.325 0.000 0.837 125 G HN 0.631 nan 8.290 nan 0.000 0.482 126 T N -2.348 111.868 114.554 -0.563 0.000 2.906 126 T HA 0.907 5.257 4.350 -0.000 0.000 0.295 126 T C -0.316 174.197 174.700 -0.313 0.000 1.061 126 T CA -0.043 61.846 62.100 -0.352 0.000 1.000 126 T CB 1.892 70.616 68.868 -0.240 0.000 1.103 126 T HN 2.094 nan 8.240 nan 0.000 0.486 127 A N 0.805 123.538 122.820 -0.144 0.000 2.556 127 A HA 0.953 5.273 4.320 -0.000 0.000 0.294 127 A C -0.756 176.817 177.584 -0.018 0.000 1.091 127 A CA -0.927 51.065 52.037 -0.075 0.000 0.704 127 A CB 1.385 20.354 19.000 -0.052 0.000 1.300 127 A HN 1.557 nan 8.150 nan 0.000 0.406 128 A N 1.221 124.037 122.820 -0.007 0.000 2.288 128 A HA 0.664 4.984 4.320 -0.000 0.000 0.320 128 A C -0.087 177.513 177.584 0.026 0.000 1.217 128 A CA -0.612 51.432 52.037 0.011 0.000 0.840 128 A CB 0.415 19.405 19.000 -0.016 0.000 1.179 128 A HN 0.710 nan 8.150 nan 0.000 0.504 129 R N 1.886 122.419 120.500 0.055 0.000 2.242 129 R HA 0.409 4.749 4.340 -0.000 0.000 0.334 129 R C -1.093 175.228 176.300 0.036 0.000 1.071 129 R CA -0.119 56.009 56.100 0.048 0.000 0.922 129 R CB 0.789 31.126 30.300 0.062 0.000 1.023 129 R HN 0.459 nan 8.270 nan 0.000 0.458 130 V N 4.105 124.028 119.914 0.015 0.000 2.448 130 V HA 0.184 4.304 4.120 -0.000 0.000 0.295 130 V C 0.122 176.218 176.094 0.002 0.000 1.025 130 V CA -1.026 61.274 62.300 0.001 0.000 0.859 130 V CB 1.681 33.488 31.823 -0.027 0.000 0.988 130 V HN 0.598 nan 8.190 nan 0.000 0.431 131 Q N 2.233 122.035 119.800 0.004 0.000 2.318 131 Q HA 0.611 4.951 4.340 -0.000 0.000 0.222 131 Q C 0.348 176.346 176.000 -0.004 0.000 1.003 131 Q CA -0.380 55.425 55.803 0.004 0.000 0.936 131 Q CB 1.528 30.271 28.738 0.008 0.000 1.204 131 Q HN 0.894 nan 8.270 nan 0.000 0.524 132 A N -0.190 122.628 122.820 -0.003 0.000 2.477 132 A HA 0.447 4.767 4.320 -0.000 0.000 0.246 132 A C 1.100 178.680 177.584 -0.006 0.000 1.078 132 A CA 0.774 52.806 52.037 -0.008 0.000 0.770 132 A CB -0.449 18.547 19.000 -0.007 0.000 1.011 132 A HN 0.931 nan 8.150 nan 0.000 0.494 133 G N 1.274 110.068 108.800 -0.009 0.000 2.199 133 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.254 133 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.254 133 G C 0.127 175.025 174.900 -0.004 0.000 0.982 133 G CA 0.503 45.600 45.100 -0.005 0.000 0.632 133 G HN 0.850 nan 8.290 nan 0.000 0.529 134 E N 0.412 120.607 120.200 -0.009 0.000 2.345 134 E HA 0.401 4.751 4.350 -0.000 0.000 0.259 134 E C 0.217 176.801 176.600 -0.027 0.000 1.117 134 E CA -0.298 56.096 56.400 -0.011 0.000 0.913 134 E CB 0.435 30.128 29.700 -0.011 0.000 1.057 134 E HN 0.503 nan 8.360 nan 0.000 0.432 135 Q N 1.605 121.390 119.800 -0.025 0.000 2.296 135 Q HA 0.127 4.467 4.340 -0.000 0.000 0.257 135 Q C 0.277 176.220 176.000 -0.095 0.000 0.942 135 Q CA -0.259 55.517 55.803 -0.046 0.000 0.939 135 Q CB 1.399 30.129 28.738 -0.013 0.000 1.198 135 Q HN 0.396 nan 8.270 nan 0.000 0.429 136 L N 2.743 123.862 121.223 -0.172 0.000 2.130 136 L HA 0.276 4.616 4.340 -0.000 0.000 0.200 136 L C -0.424 176.142 176.870 -0.506 0.000 1.075 136 L CA 1.497 56.126 54.840 -0.352 0.000 0.768 136 L CB 0.444 42.254 42.059 -0.415 0.000 0.933 136 L HN 0.479 nan 8.230 nan 0.000 0.451 137 F N -0.950 118.875 119.950 -0.208 0.000 2.538 137 F HA 0.560 5.087 4.527 -0.000 0.000 0.325 137 F C -0.234 175.451 175.800 -0.191 0.000 1.066 137 F CA -0.737 57.131 58.000 -0.220 0.000 0.946 137 F CB 1.980 40.725 39.000 -0.424 0.000 1.199 137 F HN -0.364 nan 8.300 nan 0.000 0.473 138 T N 1.862 116.519 114.554 0.172 0.000 3.143 138 T HA 0.638 4.988 4.350 -0.000 0.000 0.312 138 T C -1.101 173.524 174.700 -0.124 0.000 0.986 138 T CA -0.673 61.430 62.100 0.005 0.000 1.024 138 T CB 1.318 70.121 68.868 -0.108 0.000 1.030 138 T HN 0.728 nan 8.240 nan 0.000 0.448 139 A N 3.041 125.810 122.820 -0.086 0.000 2.342 139 A HA 0.846 5.166 4.320 -0.000 0.000 0.323 139 A C -1.517 175.805 177.584 -0.436 0.000 1.125 139 A CA -0.747 51.167 52.037 -0.205 0.000 0.785 139 A CB 0.797 19.754 19.000 -0.073 0.000 1.221 139 A HN 0.810 nan 8.150 nan 0.000 0.463 140 Y N 1.202 121.453 120.300 -0.082 0.000 2.328 140 Y HA 0.509 5.059 4.550 -0.000 0.000 0.333 140 Y C 0.674 176.281 175.900 -0.489 0.000 0.958 140 Y CA -0.690 57.281 58.100 -0.215 0.000 1.167 140 Y CB 1.422 39.746 38.460 -0.227 0.000 1.151 140 Y HN 0.943 nan 8.280 nan 0.000 0.470 141 C N 0.854 120.097 119.300 -0.096 0.000 3.307 141 C HA 0.632 5.092 4.460 -0.000 0.000 0.350 141 C C -0.594 174.539 174.990 0.237 0.000 1.549 141 C CA -1.045 57.971 59.018 -0.004 0.000 1.396 141 C CB 1.490 29.230 27.740 -0.000 0.000 1.970 141 C HN 0.768 nan 8.230 nan 0.000 0.441 142 N N 0.198 119.043 118.700 0.242 0.000 2.447 142 N HA 0.360 5.100 4.740 -0.000 0.000 0.271 142 N C 1.203 176.783 175.510 0.116 0.000 1.226 142 N CA -0.403 52.770 53.050 0.205 0.000 0.980 142 N CB 1.384 39.979 38.487 0.181 0.000 1.206 142 N HN 0.622 nan 8.380 nan 0.000 0.558 143 V N 1.004 120.972 119.914 0.089 0.000 2.407 143 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 143 V C 1.863 177.978 176.094 0.034 0.000 1.055 143 V CA 1.688 64.021 62.300 0.054 0.000 1.049 143 V CB -0.561 31.289 31.823 0.045 0.000 0.662 143 V HN 0.616 nan 8.190 nan 0.000 0.455 144 E N -0.070 120.157 120.200 0.045 0.000 2.274 144 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 144 E C 0.936 177.565 176.600 0.047 0.000 0.996 144 E CA 0.939 57.361 56.400 0.037 0.000 0.840 144 E CB -0.041 29.688 29.700 0.049 0.000 0.772 144 E HN 0.589 nan 8.360 nan 0.000 0.491 145 D N -0.120 120.322 120.400 0.070 0.000 2.388 145 D HA 0.134 4.774 4.640 -0.000 0.000 0.221 145 D C 1.130 177.437 176.300 0.013 0.000 1.133 145 D CA 0.045 54.108 54.000 0.105 0.000 0.831 145 D CB 0.595 41.451 40.800 0.095 0.000 0.962 145 D HN 0.082 nan 8.370 nan 0.000 0.502 146 A N 0.630 123.432 122.820 -0.031 0.000 1.968 146 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 146 A C 1.906 179.421 177.584 -0.115 0.000 1.169 146 A CA 0.972 52.971 52.037 -0.063 0.000 0.638 146 A CB 0.055 19.034 19.000 -0.034 0.000 0.812 146 A HN -0.026 nan 8.150 nan 0.000 0.446 147 E N -0.554 119.539 120.200 -0.178 0.000 2.435 147 E HA -0.045 4.305 4.350 -0.000 0.000 0.195 147 E C 1.260 177.708 176.600 -0.253 0.000 1.029 147 E CA 0.389 56.655 56.400 -0.223 0.000 0.865 147 E CB -0.233 29.315 29.700 -0.252 0.000 0.833 147 E HN 0.701 nan 8.360 nan 0.000 0.510 148 H N -0.471 118.542 119.070 -0.094 0.000 2.465 148 H HA 0.057 4.613 4.556 -0.000 0.000 0.289 148 H C 2.069 177.313 175.328 -0.141 0.000 1.022 148 H CA 0.502 56.497 56.048 -0.088 0.000 1.340 148 H CB 0.097 29.766 29.762 -0.155 0.000 1.437 148 H HN -0.003 nan 8.280 nan 0.000 0.539 149 V N 1.190 121.014 119.914 -0.150 0.000 2.788 149 V HA -0.102 4.018 4.120 -0.000 0.000 0.251 149 V C 1.772 177.545 176.094 -0.536 0.000 1.068 149 V CA 1.304 63.355 62.300 -0.415 0.000 1.090 149 V CB -0.160 31.382 31.823 -0.467 0.000 0.710 149 V HN 0.206 nan 8.190 nan 0.000 0.467 150 K N -0.285 119.943 120.400 -0.287 0.000 2.365 150 K HA -0.110 4.210 4.320 -0.000 0.000 0.199 150 K C 1.854 178.367 176.600 -0.144 0.000 1.045 150 K CA 1.134 57.321 56.287 -0.167 0.000 0.962 150 K CB 0.129 32.579 32.500 -0.083 0.000 0.759 150 K HN 0.366 nan 8.250 nan 0.000 0.469 151 E N 0.413 120.509 120.200 -0.174 0.000 2.364 151 E HA 0.090 4.440 4.350 -0.000 0.000 0.196 151 E C 1.481 177.872 176.600 -0.347 0.000 0.990 151 E CA 0.469 56.734 56.400 -0.224 0.000 0.886 151 E CB 0.208 29.822 29.700 -0.144 0.000 0.866 151 E HN 0.216 nan 8.360 nan 0.000 0.493 152 A N -0.319 122.344 122.820 -0.261 0.000 1.970 152 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 152 A C 1.900 179.420 177.584 -0.107 0.000 1.170 152 A CA 0.619 52.521 52.037 -0.226 0.000 0.645 152 A CB -0.635 18.227 19.000 -0.229 0.000 0.816 152 A HN 0.362 nan 8.150 nan 0.000 0.447 153 F N -1.201 118.598 119.950 -0.252 0.000 2.416 153 F HA 0.022 4.549 4.527 -0.000 0.000 0.296 153 F C 2.568 178.112 175.800 -0.428 0.000 1.099 153 F CA 0.275 58.131 58.000 -0.239 0.000 1.427 153 F CB 0.049 38.989 39.000 -0.099 0.000 1.079 153 F HN 0.162 nan 8.300 nan 0.000 0.536 154 R N 1.074 121.354 120.500 -0.367 0.000 2.115 154 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 154 R C 2.022 177.851 176.300 -0.786 0.000 1.100 154 R CA 0.918 56.492 56.100 -0.877 0.000 0.980 154 R CB -0.023 29.997 30.300 -0.467 0.000 0.875 154 R HN 0.260 nan 8.270 nan 0.000 0.445 155 R N -0.779 119.462 120.500 -0.431 0.000 2.127 155 R HA 0.092 4.432 4.340 -0.000 0.000 0.217 155 R C 2.147 178.332 176.300 -0.191 0.000 1.074 155 R CA 0.864 56.792 56.100 -0.286 0.000 0.991 155 R CB 0.003 30.149 30.300 -0.256 0.000 0.895 155 R HN 0.122 nan 8.270 nan 0.000 0.450 156 A N 1.164 123.881 122.820 -0.171 0.000 1.968 156 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 156 A C 1.892 179.514 177.584 0.063 0.000 1.169 156 A CA 1.007 52.998 52.037 -0.076 0.000 0.638 156 A CB -0.506 18.393 19.000 -0.169 0.000 0.812 156 A HN 0.511 nan 8.150 nan 0.000 0.446 157 Y N -0.454 119.862 120.300 0.026 0.000 2.509 157 Y HA 0.091 4.641 4.550 -0.000 0.000 0.293 157 Y C 1.412 177.323 175.900 0.019 0.000 1.133 157 Y CA 0.392 58.509 58.100 0.028 0.000 1.283 157 Y CB -1.050 37.422 38.460 0.019 0.000 1.001 157 Y HN 0.210 nan 8.280 nan 0.000 0.555 158 N N 1.063 119.931 118.700 0.280 0.000 2.515 158 N HA -0.049 4.691 4.740 -0.000 0.000 0.185 158 N C 0.697 176.272 175.510 0.108 0.000 1.109 158 N CA 0.619 53.788 53.050 0.199 0.000 0.903 158 N CB 0.008 38.551 38.487 0.092 0.000 0.969 158 N HN 0.559 nan 8.380 nan 0.000 0.450 159 K N 0.463 120.920 120.400 0.096 0.000 2.414 159 K HA 0.246 4.566 4.320 -0.000 0.000 0.204 159 K C 0.574 177.222 176.600 0.081 0.000 1.026 159 K CA 0.008 56.337 56.287 0.071 0.000 1.108 159 K CB 0.803 33.331 32.500 0.047 0.000 0.855 159 K HN 0.206 nan 8.250 nan 0.000 0.517 160 I N -4.352 116.275 120.570 0.096 0.000 3.264 160 I HA 0.337 4.507 4.170 -0.000 0.000 0.309 160 I C 0.966 177.117 176.117 0.057 0.000 1.099 160 I CA -0.976 60.370 61.300 0.077 0.000 0.989 160 I CB 1.554 39.603 38.000 0.082 0.000 1.250 160 I HN -0.320 nan 8.210 nan 0.000 0.478 161 T N 0.523 115.101 114.554 0.039 0.000 2.851 161 T HA 0.123 4.473 4.350 -0.000 0.000 0.262 161 T C -1.363 173.342 174.700 0.007 0.000 1.043 161 T CA 0.947 63.062 62.100 0.025 0.000 1.140 161 T CB -1.006 67.877 68.868 0.025 0.000 0.872 161 T HN 0.616 nan 8.240 nan 0.000 0.446 162 P HA 0.445 nan 4.420 nan 0.000 0.284 162 P C -0.728 176.536 177.300 -0.059 0.000 1.292 162 P CA -0.324 62.761 63.100 -0.026 0.000 0.800 162 P CB 0.933 32.618 31.700 -0.025 0.000 1.188 163 S N -0.838 114.808 115.700 -0.090 0.000 2.601 163 S HA 0.409 4.879 4.470 -0.000 0.000 0.271 163 S C 0.046 174.545 174.600 -0.168 0.000 1.305 163 S CA -0.250 57.850 58.200 -0.167 0.000 1.022 163 S CB 0.060 63.176 63.200 -0.140 0.000 0.940 163 S HN 0.495 nan 8.310 nan 0.000 0.525 164 C N 1.221 120.355 119.300 -0.277 0.000 2.971 164 C HA 0.652 5.112 4.460 -0.000 0.000 0.310 164 C C -0.079 174.841 174.990 -0.117 0.000 1.285 164 C CA -1.011 57.911 59.018 -0.161 0.000 1.593 164 C CB 1.588 29.291 27.740 -0.062 0.000 2.076 164 C HN 0.831 nan 8.230 nan 0.000 0.472 165 R N 0.757 121.244 120.500 -0.021 0.000 2.562 165 R HA 0.692 5.032 4.340 -0.000 0.000 0.298 165 R C -1.343 175.008 176.300 0.085 0.000 0.961 165 R CA -0.397 55.718 56.100 0.024 0.000 0.881 165 R CB 1.319 31.627 30.300 0.013 0.000 1.159 165 R HN 0.599 nan 8.270 nan 0.000 0.450 166 I N 2.858 123.507 120.570 0.131 0.000 2.412 166 I HA 0.231 4.401 4.170 -0.000 0.000 0.279 166 I C -0.116 176.082 176.117 0.135 0.000 1.063 166 I CA -0.318 61.097 61.300 0.192 0.000 1.193 166 I CB 0.871 39.024 38.000 0.254 0.000 1.370 166 I HN 0.277 nan 8.210 nan 0.000 0.479 167 K N 5.466 125.934 120.400 0.114 0.000 2.185 167 K HA 0.515 4.835 4.320 -0.000 0.000 0.269 167 K C -0.853 175.801 176.600 0.090 0.000 0.987 167 K CA -0.566 55.771 56.287 0.084 0.000 0.865 167 K CB 1.704 34.240 32.500 0.059 0.000 1.090 167 K HN 0.264 nan 8.250 nan 0.000 0.450 168 V N 4.454 124.412 119.914 0.073 0.000 2.368 168 V HA 0.065 4.185 4.120 -0.000 0.000 0.266 168 V C 0.851 176.983 176.094 0.064 0.000 1.045 168 V CA -0.151 62.189 62.300 0.066 0.000 0.899 168 V CB 0.953 32.808 31.823 0.052 0.000 1.006 168 V HN 0.892 nan 8.190 nan 0.000 0.470 169 E N 3.838 124.081 120.200 0.072 0.000 2.400 169 E HA 0.152 4.502 4.350 -0.000 0.000 0.195 169 E C 0.965 177.613 176.600 0.080 0.000 1.012 169 E CA 0.521 56.966 56.400 0.074 0.000 0.875 169 E CB 0.358 30.108 29.700 0.083 0.000 0.859 169 E HN 0.580 nan 8.360 nan 0.000 0.498 170 R N -0.683 119.869 120.500 0.087 0.000 2.687 170 R HA 0.454 4.794 4.340 -0.000 0.000 0.264 170 R C -1.117 175.231 176.300 0.080 0.000 1.715 170 R CA 0.022 56.176 56.100 0.090 0.000 1.633 170 R CB 1.435 31.808 30.300 0.121 0.000 1.353 170 R HN 0.038 nan 8.270 nan 0.000 0.653 171 G N 0.975 109.812 108.800 0.062 0.000 2.107 171 G HA2 0.083 4.043 3.960 -0.000 0.000 0.297 171 G HA3 0.083 4.043 3.960 -0.000 0.000 0.297 171 G C -0.301 174.623 174.900 0.040 0.000 1.543 171 G CA -0.454 44.677 45.100 0.053 0.000 1.115 171 G HN 0.326 nan 8.290 nan 0.000 0.550 172 E N 0.901 121.123 120.200 0.037 0.000 2.411 172 E HA 0.123 4.473 4.350 -0.000 0.000 0.204 172 E C -0.077 176.538 176.600 0.025 0.000 1.059 172 E CA -0.047 56.370 56.400 0.029 0.000 1.112 172 E CB 0.764 30.481 29.700 0.028 0.000 1.168 172 E HN 0.432 nan 8.360 nan 0.000 0.445 173 E N 1.357 121.572 120.200 0.025 0.000 2.464 173 E HA 0.222 4.572 4.350 -0.000 0.000 0.260 173 E C -0.941 175.667 176.600 0.014 0.000 1.318 173 E CA -0.133 56.279 56.400 0.020 0.000 1.571 173 E CB 0.361 30.075 29.700 0.024 0.000 1.525 173 E HN 0.077 nan 8.360 nan 0.000 0.449 174 L N 0.000 121.230 121.223 0.012 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.845 54.840 0.008 0.000 0.813 174 L CB 0.000 42.064 42.059 0.008 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502