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 1nq3_1_D DATA FIRST_RESID 3 DATA SEQUENCE SLVRRIISTA KAPAAIGPYS QAVLVDRTIY ISGQLGMDPA SGQLVPGGVV DATA SEQUENCE EEAKQALTNI GEILKAAGCD FTNVVKATVL LADINDFSAV NDVYKQYFQS DATA SEQUENCE SFPARAAYQV AALPKGGRVE IEAIAVQGPL TT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.607 174.600 0.011 0.000 1.055 3 S CA 0.000 58.205 58.200 0.009 0.000 1.107 3 S CB 0.000 63.204 63.200 0.007 0.000 0.593 4 L N 3.487 124.718 121.223 0.013 0.000 2.342 4 L HA 0.757 5.097 4.340 0.000 0.000 0.271 4 L C 0.047 176.927 176.870 0.017 0.000 1.008 4 L CA -1.289 53.561 54.840 0.016 0.000 0.818 4 L CB 1.956 44.028 42.059 0.022 0.000 1.296 4 L HN 0.588 nan 8.230 nan 0.000 0.427 5 V N 0.028 119.952 119.914 0.017 0.000 2.546 5 V HA 0.565 4.685 4.120 0.000 0.000 0.284 5 V C -0.179 175.928 176.094 0.022 0.000 1.050 5 V CA -0.523 61.786 62.300 0.016 0.000 0.981 5 V CB 1.320 33.150 31.823 0.011 0.000 0.990 5 V HN 0.851 nan 8.190 nan 0.000 0.474 6 R N 4.158 124.671 120.500 0.022 0.000 2.468 6 R HA 0.450 4.790 4.340 0.000 0.000 0.302 6 R C -1.162 175.151 176.300 0.022 0.000 1.041 6 R CA -0.668 55.450 56.100 0.029 0.000 0.899 6 R CB 1.503 31.821 30.300 0.030 0.000 1.167 6 R HN 0.842 nan 8.270 nan 0.000 0.483 7 R N 4.949 125.462 120.500 0.023 0.000 2.393 7 R HA 0.383 4.723 4.340 0.000 0.000 0.310 7 R C -0.227 176.083 176.300 0.016 0.000 0.968 7 R CA -0.880 55.228 56.100 0.014 0.000 0.867 7 R CB 0.949 31.254 30.300 0.008 0.000 1.124 7 R HN 0.531 nan 8.270 nan 0.000 0.450 8 I N 6.296 126.871 120.570 0.008 0.000 2.322 8 I HA 0.136 4.306 4.170 0.000 0.000 0.292 8 I C 0.658 176.772 176.117 -0.005 0.000 1.060 8 I CA -0.586 60.716 61.300 0.004 0.000 1.309 8 I CB 0.474 38.470 38.000 -0.006 0.000 1.415 8 I HN 0.302 nan 8.210 nan 0.000 0.492 9 I N 5.209 125.778 120.570 -0.002 0.000 2.474 9 I HA 0.208 4.378 4.170 0.000 0.000 0.287 9 I C 0.662 176.765 176.117 -0.023 0.000 1.048 9 I CA 0.089 61.382 61.300 -0.011 0.000 1.383 9 I CB 1.046 39.042 38.000 -0.007 0.000 1.412 9 I HN 0.523 nan 8.210 nan 0.000 0.531 10 S N 4.244 119.928 115.700 -0.027 0.000 2.603 10 S HA 0.588 5.058 4.470 0.000 0.000 0.274 10 S C -0.742 173.840 174.600 -0.030 0.000 1.168 10 S CA -0.395 57.784 58.200 -0.036 0.000 0.963 10 S CB 1.494 64.669 63.200 -0.041 0.000 1.078 10 S HN 0.809 nan 8.310 nan 0.000 0.477 11 T N 2.554 117.090 114.554 -0.030 0.000 2.933 11 T HA 0.672 5.022 4.350 0.000 0.000 0.305 11 T C 0.703 175.391 174.700 -0.021 0.000 1.092 11 T CA 0.141 62.227 62.100 -0.023 0.000 1.008 11 T CB 1.362 70.217 68.868 -0.021 0.000 1.102 11 T HN 0.958 nan 8.240 nan 0.000 0.469 12 A N 3.174 125.984 122.820 -0.016 0.000 2.208 12 A HA 0.235 4.555 4.320 0.000 0.000 0.209 12 A C 1.683 179.263 177.584 -0.006 0.000 1.161 12 A CA 0.514 52.543 52.037 -0.012 0.000 0.782 12 A CB -0.275 18.719 19.000 -0.010 0.000 0.816 12 A HN 0.823 nan 8.150 nan 0.000 0.477 13 K N -0.106 120.291 120.400 -0.005 0.000 2.458 13 K HA 0.364 4.684 4.320 0.000 0.000 0.194 13 K C 0.222 176.826 176.600 0.005 0.000 1.024 13 K CA 0.431 56.718 56.287 0.001 0.000 1.108 13 K CB 0.123 32.623 32.500 -0.000 0.000 0.846 13 K HN 0.434 nan 8.250 nan 0.000 0.518 14 A N 2.013 124.835 122.820 0.002 0.000 2.498 14 A HA 0.471 4.791 4.320 0.000 0.000 0.298 14 A C -2.760 174.830 177.584 0.009 0.000 1.075 14 A CA -1.873 50.169 52.037 0.009 0.000 0.714 14 A CB 0.996 20.000 19.000 0.006 0.000 1.299 14 A HN -0.140 nan 8.150 nan 0.000 0.407 15 P HA 0.221 nan 4.420 nan 0.000 0.262 15 P C 0.165 177.471 177.300 0.010 0.000 1.182 15 P CA 0.558 63.672 63.100 0.023 0.000 0.761 15 P CB 0.489 32.214 31.700 0.042 0.000 0.795 16 A N 3.833 126.649 122.820 -0.006 0.000 2.531 16 A HA 0.361 4.681 4.320 0.000 0.000 0.236 16 A C 0.835 178.374 177.584 -0.076 0.000 1.062 16 A CA 0.050 52.062 52.037 -0.042 0.000 0.760 16 A CB -0.296 18.683 19.000 -0.034 0.000 0.995 16 A HN 0.625 nan 8.150 nan 0.000 0.501 17 A N 3.361 126.057 122.820 -0.205 0.000 2.437 17 A HA 0.495 4.815 4.320 0.000 0.000 0.303 17 A C 0.024 177.409 177.584 -0.332 0.000 1.324 17 A CA -0.270 51.456 52.037 -0.518 0.000 0.983 17 A CB -0.469 18.047 19.000 -0.807 0.000 1.142 17 A HN 0.589 nan 8.150 nan 0.000 0.541 18 I N 3.055 123.574 120.570 -0.085 0.000 2.291 18 I HA 0.553 4.723 4.170 0.000 0.000 0.290 18 I C 0.917 177.121 176.117 0.144 0.000 1.050 18 I CA 0.841 62.159 61.300 0.030 0.000 1.245 18 I CB -0.384 37.660 38.000 0.073 0.000 1.405 18 I HN 0.940 nan 8.210 nan 0.000 0.478 19 G N 9.069 117.914 108.800 0.075 0.000 2.318 19 G HA2 -0.036 3.924 3.960 0.000 0.000 0.367 19 G HA3 -0.036 3.924 3.960 0.000 0.000 0.367 19 G C -2.736 172.247 174.900 0.139 0.000 1.260 19 G CA -0.785 44.402 45.100 0.145 0.000 1.055 19 G HN 0.404 nan 8.290 nan 0.000 0.484 20 P HA 0.420 nan 4.420 nan 0.000 0.220 20 P C -1.096 176.345 177.300 0.236 0.000 1.806 20 P CA 0.360 63.544 63.100 0.139 0.000 0.976 20 P CB -0.907 30.847 31.700 0.091 0.000 1.952 21 Y N -2.476 117.825 120.300 0.002 0.000 2.677 21 Y HA 0.657 5.207 4.550 0.000 0.000 0.334 21 Y C -1.313 174.591 175.900 0.007 0.000 1.196 21 Y CA -1.338 56.764 58.100 0.004 0.000 1.059 21 Y CB 0.247 38.710 38.460 0.005 0.000 1.315 21 Y HN -0.145 nan 8.280 nan 0.000 0.455 22 S N 1.289 116.974 115.700 -0.026 0.000 2.566 22 S HA 0.280 4.750 4.470 0.000 0.000 0.298 22 S C 0.308 174.889 174.600 -0.032 0.000 1.083 22 S CA -0.907 57.218 58.200 -0.124 0.000 0.978 22 S CB 1.920 65.104 63.200 -0.027 0.000 1.073 22 S HN 0.810 nan 8.310 nan 0.000 0.491 23 Q N 0.583 120.336 119.800 -0.079 0.000 2.135 23 Q HA 0.009 4.349 4.340 0.000 0.000 0.204 23 Q C 0.505 176.543 176.000 0.063 0.000 0.981 23 Q CA 1.246 57.055 55.803 0.011 0.000 0.856 23 Q CB -0.027 28.699 28.738 -0.020 0.000 0.902 23 Q HN 0.749 nan 8.270 nan 0.000 0.425 24 A N -0.838 122.011 122.820 0.048 0.000 2.597 24 A HA 0.562 4.882 4.320 0.000 0.000 0.292 24 A C -1.642 175.984 177.584 0.069 0.000 1.057 24 A CA -0.705 51.375 52.037 0.072 0.000 0.674 24 A CB 1.534 20.561 19.000 0.046 0.000 1.278 24 A HN -0.054 nan 8.150 nan 0.000 0.416 25 V N 1.553 121.535 119.914 0.112 0.000 2.588 25 V HA 0.526 4.646 4.120 0.000 0.000 0.304 25 V C -0.568 175.602 176.094 0.127 0.000 1.042 25 V CA -0.448 61.918 62.300 0.110 0.000 0.877 25 V CB 1.711 33.608 31.823 0.124 0.000 0.996 25 V HN 0.816 nan 8.190 nan 0.000 0.425 26 L N 5.670 126.938 121.223 0.076 0.000 2.280 26 L HA 0.741 5.081 4.340 0.000 0.000 0.287 26 L C -0.925 175.986 176.870 0.069 0.000 1.023 26 L CA -0.438 54.433 54.840 0.053 0.000 0.819 26 L CB 1.566 43.636 42.059 0.018 0.000 1.212 26 L HN 0.546 nan 8.230 nan 0.000 0.420 27 V N 5.624 125.593 119.914 0.092 0.000 2.443 27 V HA 0.401 4.521 4.120 0.000 0.000 0.293 27 V C 0.176 176.308 176.094 0.064 0.000 1.021 27 V CA 0.103 62.458 62.300 0.092 0.000 0.848 27 V CB 1.232 33.142 31.823 0.144 0.000 0.998 27 V HN 1.055 nan 8.190 nan 0.000 0.424 28 D N 4.755 125.179 120.400 0.040 0.000 4.529 28 D HA -0.243 4.397 4.640 0.000 0.000 0.151 28 D C 1.070 177.377 176.300 0.012 0.000 0.685 28 D CA 2.278 56.293 54.000 0.026 0.000 1.198 28 D CB -0.482 40.337 40.800 0.032 0.000 0.658 28 D HN 0.749 nan 8.370 nan 0.000 0.542 29 R N -0.579 119.922 120.500 0.003 0.000 2.549 29 R HA 0.275 4.615 4.340 0.000 0.000 0.361 29 R C -0.360 175.913 176.300 -0.045 0.000 0.969 29 R CA 0.144 56.235 56.100 -0.016 0.000 1.158 29 R CB 1.257 31.549 30.300 -0.013 0.000 1.456 29 R HN 0.113 nan 8.270 nan 0.000 0.540 30 T N 1.835 116.354 114.554 -0.059 0.000 2.799 30 T HA 0.470 4.820 4.350 0.000 0.000 0.286 30 T C 0.055 174.627 174.700 -0.214 0.000 0.973 30 T CA -0.172 61.824 62.100 -0.173 0.000 1.035 30 T CB 1.613 70.340 68.868 -0.235 0.000 0.932 30 T HN 0.023 nan 8.240 nan 0.000 0.469 31 I N 3.620 124.031 120.570 -0.265 0.000 2.354 31 I HA 0.301 4.471 4.170 0.000 0.000 0.286 31 I C -0.900 175.065 176.117 -0.253 0.000 1.007 31 I CA -0.876 60.320 61.300 -0.173 0.000 1.167 31 I CB 0.751 38.697 38.000 -0.091 0.000 1.320 31 I HN 0.610 nan 8.210 nan 0.000 0.458 32 Y N 6.721 127.035 120.300 0.023 0.000 2.404 32 Y HA 0.465 5.015 4.550 -0.000 0.000 0.344 32 Y C 0.326 176.247 175.900 0.035 0.000 0.970 32 Y CA -0.447 57.671 58.100 0.031 0.000 1.180 32 Y CB 0.751 39.230 38.460 0.032 0.000 1.138 32 Y HN 0.386 nan 8.280 nan 0.000 0.510 33 I N 2.568 123.225 120.570 0.145 0.000 2.353 33 I HA 0.213 4.383 4.170 0.000 0.000 0.293 33 I C 0.304 176.497 176.117 0.127 0.000 0.992 33 I CA -0.497 60.869 61.300 0.109 0.000 1.268 33 I CB 1.269 39.307 38.000 0.064 0.000 1.387 33 I HN 0.525 nan 8.210 nan 0.000 0.478 34 S N 3.556 119.336 115.700 0.132 0.000 2.579 34 S HA 0.173 4.643 4.470 0.000 0.000 0.275 34 S C 0.612 175.271 174.600 0.098 0.000 1.345 34 S CA -0.550 57.732 58.200 0.137 0.000 1.031 34 S CB 0.919 64.258 63.200 0.232 0.000 0.892 34 S HN 0.831 nan 8.310 nan 0.000 0.529 35 G N 2.361 111.197 108.800 0.059 0.000 2.272 35 G HA2 0.183 4.143 3.960 0.000 0.000 0.247 35 G HA3 0.183 4.143 3.960 0.000 0.000 0.247 35 G C -0.396 174.531 174.900 0.046 0.000 1.272 35 G CA -0.303 44.820 45.100 0.037 0.000 0.921 35 G HN 0.503 nan 8.290 nan 0.000 0.495 36 Q N 1.443 121.272 119.800 0.048 0.000 2.293 36 Q HA 0.488 4.828 4.340 0.000 0.000 0.261 36 Q C 0.054 176.073 176.000 0.032 0.000 0.960 36 Q CA -0.432 55.400 55.803 0.049 0.000 0.882 36 Q CB 2.414 31.183 28.738 0.053 0.000 1.275 36 Q HN 0.468 nan 8.270 nan 0.000 0.445 37 L N -0.490 120.750 121.223 0.030 0.000 2.335 37 L HA 0.577 4.917 4.340 0.000 0.000 0.268 37 L C 1.189 178.073 176.870 0.023 0.000 1.016 37 L CA -0.975 53.877 54.840 0.019 0.000 0.805 37 L CB 0.915 42.983 42.059 0.015 0.000 1.311 37 L HN 0.755 nan 8.230 nan 0.000 0.456 38 G N 1.291 110.102 108.800 0.019 0.000 3.284 38 G HA2 0.312 4.272 3.960 0.000 0.000 0.251 38 G HA3 0.312 4.272 3.960 0.000 0.000 0.251 38 G C -0.085 174.829 174.900 0.024 0.000 0.913 38 G CA -0.238 44.875 45.100 0.022 0.000 1.947 38 G HN 0.323 nan 8.290 nan 0.000 0.635 39 M N 0.787 120.403 119.600 0.027 0.000 2.318 39 M HA 0.204 4.684 4.480 0.000 0.000 0.347 39 M C 0.108 176.425 176.300 0.028 0.000 1.175 39 M CA -0.694 54.623 55.300 0.028 0.000 1.075 39 M CB 1.666 34.286 32.600 0.034 0.000 1.614 39 M HN 0.189 nan 8.290 nan 0.000 0.456 40 D N 3.842 124.258 120.400 0.025 0.000 2.425 40 D HA 0.062 4.702 4.640 0.000 0.000 0.247 40 D C -1.979 174.335 176.300 0.023 0.000 1.147 40 D CA -1.297 52.718 54.000 0.024 0.000 0.879 40 D CB 1.479 42.291 40.800 0.021 0.000 1.179 40 D HN 0.267 nan 8.370 nan 0.000 0.456 41 P HA -0.118 nan 4.420 nan 0.000 0.216 41 P C 0.758 178.067 177.300 0.014 0.000 1.150 41 P CA 1.529 64.640 63.100 0.018 0.000 0.837 41 P CB 0.215 31.925 31.700 0.017 0.000 0.786 42 A N -0.389 122.439 122.820 0.013 0.000 1.878 42 A HA -0.086 4.234 4.320 0.000 0.000 0.213 42 A C 2.304 179.895 177.584 0.012 0.000 1.192 42 A CA 1.909 53.952 52.037 0.010 0.000 0.619 42 A CB -1.325 17.681 19.000 0.010 0.000 0.837 42 A HN 0.303 nan 8.150 nan 0.000 0.446 43 S N -2.054 113.655 115.700 0.014 0.000 2.478 43 S HA 0.352 4.822 4.470 0.000 0.000 0.222 43 S C 1.572 176.183 174.600 0.018 0.000 1.008 43 S CA 1.226 59.435 58.200 0.015 0.000 0.928 43 S CB -0.213 62.996 63.200 0.014 0.000 0.781 43 S HN 1.923 nan 8.310 nan 0.000 0.518 44 G N 0.798 109.611 108.800 0.022 0.000 2.168 44 G HA2 -0.223 3.737 3.960 0.000 0.000 0.263 44 G HA3 -0.223 3.737 3.960 0.000 0.000 0.263 44 G C -0.098 174.818 174.900 0.027 0.000 0.977 44 G CA 0.342 45.459 45.100 0.028 0.000 0.659 44 G HN 0.557 nan 8.290 nan 0.000 0.533 45 Q N -0.569 119.244 119.800 0.022 0.000 2.230 45 Q HA 0.597 4.937 4.340 0.000 0.000 0.248 45 Q C 0.448 176.460 176.000 0.020 0.000 0.915 45 Q CA -1.041 54.773 55.803 0.020 0.000 0.900 45 Q CB 1.478 30.226 28.738 0.016 0.000 1.229 45 Q HN 0.258 nan 8.270 nan 0.000 0.439 46 L N 1.739 122.973 121.223 0.018 0.000 2.499 46 L HA 0.019 4.359 4.340 0.000 0.000 0.273 46 L C -0.306 176.574 176.870 0.017 0.000 1.195 46 L CA 0.439 55.289 54.840 0.017 0.000 0.882 46 L CB 0.505 42.572 42.059 0.014 0.000 1.133 46 L HN 0.371 nan 8.230 nan 0.000 0.483 47 V N 7.574 127.500 119.914 0.019 0.000 2.843 47 V HA 0.210 4.330 4.120 0.000 0.000 0.305 47 V C -1.624 174.481 176.094 0.018 0.000 1.065 47 V CA -0.960 61.352 62.300 0.020 0.000 1.116 47 V CB 0.738 32.575 31.823 0.024 0.000 0.968 47 V HN 0.814 nan 8.190 nan 0.000 0.487 48 P HA 0.446 nan 4.420 nan 0.000 0.278 48 P C 0.460 177.770 177.300 0.017 0.000 1.258 48 P CA 0.395 63.504 63.100 0.016 0.000 0.811 48 P CB 1.586 33.294 31.700 0.014 0.000 1.063 49 G N -1.299 107.510 108.800 0.016 0.000 2.284 49 G HA2 0.200 4.160 3.960 0.000 0.000 0.201 49 G HA3 0.200 4.160 3.960 0.000 0.000 0.201 49 G C 0.419 175.330 174.900 0.018 0.000 0.998 49 G CA 0.272 45.382 45.100 0.017 0.000 0.651 49 G HN 1.083 nan 8.290 nan 0.000 0.489 50 G N -1.828 106.982 108.800 0.018 0.000 2.610 50 G HA2 0.168 4.128 3.960 0.000 0.000 0.304 50 G HA3 0.168 4.128 3.960 0.000 0.000 0.304 50 G C 0.920 175.832 174.900 0.021 0.000 1.309 50 G CA 0.845 45.956 45.100 0.018 0.000 0.906 50 G HN 1.604 nan 8.290 nan 0.000 0.521 51 V N 0.103 120.030 119.914 0.022 0.000 2.317 51 V HA -0.213 3.907 4.120 0.000 0.000 0.251 51 V C 3.019 179.134 176.094 0.035 0.000 1.065 51 V CA 3.512 65.828 62.300 0.026 0.000 1.049 51 V CB -0.655 31.183 31.823 0.026 0.000 0.651 51 V HN 1.116 nan 8.190 nan 0.000 0.450 52 V N 0.026 119.963 119.914 0.038 0.000 2.295 52 V HA -0.174 3.946 4.120 0.000 0.000 0.246 52 V C 2.644 178.767 176.094 0.049 0.000 1.049 52 V CA 2.266 64.594 62.300 0.047 0.000 1.024 52 V CB -0.749 31.099 31.823 0.042 0.000 0.648 52 V HN 0.579 nan 8.190 nan 0.000 0.447 53 E N 0.015 120.239 120.200 0.040 0.000 2.110 53 E HA -0.213 4.137 4.350 0.000 0.000 0.193 53 E C 2.186 178.809 176.600 0.038 0.000 0.988 53 E CA 1.154 57.578 56.400 0.040 0.000 0.804 53 E CB -0.225 29.494 29.700 0.032 0.000 0.745 53 E HN 0.693 nan 8.360 nan 0.000 0.458 54 E N 0.743 120.963 120.200 0.032 0.000 2.077 54 E HA -0.124 4.226 4.350 0.000 0.000 0.193 54 E C 2.054 178.670 176.600 0.027 0.000 0.989 54 E CA 0.945 57.361 56.400 0.027 0.000 0.800 54 E CB -0.088 29.625 29.700 0.021 0.000 0.746 54 E HN 0.199 nan 8.360 nan 0.000 0.452 55 A N 1.746 124.586 122.820 0.034 0.000 1.883 55 A HA -0.251 4.069 4.320 0.000 0.000 0.217 55 A C 1.961 179.552 177.584 0.012 0.000 1.186 55 A CA 1.590 53.649 52.037 0.036 0.000 0.624 55 A CB -0.335 18.704 19.000 0.065 0.000 0.822 55 A HN 0.051 nan 8.150 nan 0.000 0.444 56 K N -1.120 119.306 120.400 0.044 0.000 2.032 56 K HA -0.240 4.080 4.320 0.000 0.000 0.209 56 K C 2.415 179.035 176.600 0.032 0.000 1.048 56 K CA 1.794 58.121 56.287 0.068 0.000 0.927 56 K CB -0.167 32.399 32.500 0.110 0.000 0.712 56 K HN 0.489 nan 8.250 nan 0.000 0.441 57 Q N 0.787 120.608 119.800 0.035 0.000 2.084 57 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 57 Q C 1.842 177.850 176.000 0.013 0.000 0.978 57 Q CA 1.896 57.718 55.803 0.032 0.000 0.844 57 Q CB -0.290 28.467 28.738 0.032 0.000 0.898 57 Q HN 0.317 nan 8.270 nan 0.000 0.426 58 A N 0.125 122.945 122.820 0.001 0.000 1.883 58 A HA -0.157 4.163 4.320 0.000 0.000 0.217 58 A C 2.123 179.692 177.584 -0.025 0.000 1.186 58 A CA 1.579 53.617 52.037 0.001 0.000 0.624 58 A CB -0.871 18.135 19.000 0.009 0.000 0.822 58 A HN 0.453 nan 8.150 nan 0.000 0.444 59 L N -0.063 121.082 121.223 -0.131 0.000 2.141 59 L HA -0.149 4.191 4.340 0.000 0.000 0.209 59 L C 2.995 179.803 176.870 -0.103 0.000 1.094 59 L CA 1.706 56.377 54.840 -0.282 0.000 0.763 59 L CB -0.740 40.724 42.059 -0.991 0.000 0.908 59 L HN 0.701 nan 8.230 nan 0.000 0.437 60 T N -3.770 110.768 114.554 -0.026 0.000 2.857 60 T HA -0.143 4.207 4.350 0.000 0.000 0.266 60 T C 1.525 176.277 174.700 0.087 0.000 1.048 60 T CA 1.468 63.647 62.100 0.132 0.000 1.139 60 T CB -0.559 68.391 68.868 0.137 0.000 0.874 60 T HN 0.377 nan 8.240 nan 0.000 0.455 61 N N 1.079 119.807 118.700 0.046 0.000 2.120 61 N HA 0.020 4.760 4.740 0.000 0.000 0.188 61 N C 1.913 177.433 175.510 0.017 0.000 1.024 61 N CA 1.427 54.496 53.050 0.032 0.000 0.852 61 N CB -0.356 38.150 38.487 0.031 0.000 1.003 61 N HN 0.358 nan 8.380 nan 0.000 0.424 62 I N 0.897 121.482 120.570 0.025 0.000 2.226 62 I HA -0.190 3.980 4.170 0.000 0.000 0.245 62 I C 2.576 178.609 176.117 -0.141 0.000 1.100 62 I CA 1.034 62.327 61.300 -0.013 0.000 1.374 62 I CB -0.658 37.380 38.000 0.062 0.000 1.057 62 I HN 0.239 nan 8.210 nan 0.000 0.413 63 G N 0.371 109.114 108.800 -0.095 0.000 2.440 63 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 63 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 63 G C 1.558 176.366 174.900 -0.154 0.000 1.154 63 G CA 0.585 45.538 45.100 -0.245 0.000 0.767 63 G HN 0.281 nan 8.290 nan 0.000 0.552 64 E N 0.422 120.590 120.200 -0.054 0.000 2.106 64 E HA -0.016 4.334 4.350 0.000 0.000 0.192 64 E C 2.635 179.199 176.600 -0.060 0.000 0.984 64 E CA 0.342 56.717 56.400 -0.041 0.000 0.806 64 E CB -0.229 29.466 29.700 -0.009 0.000 0.750 64 E HN 0.531 nan 8.360 nan 0.000 0.458 65 I N 0.837 121.369 120.570 -0.064 0.000 2.286 65 I HA -0.270 3.900 4.170 0.000 0.000 0.248 65 I C 2.403 178.469 176.117 -0.086 0.000 1.115 65 I CA 0.847 62.112 61.300 -0.057 0.000 1.392 65 I CB -0.238 37.739 38.000 -0.037 0.000 1.065 65 I HN 0.052 nan 8.210 nan 0.000 0.418 66 L N 0.333 121.467 121.223 -0.148 0.000 2.056 66 L HA -0.203 4.137 4.340 0.000 0.000 0.207 66 L C 2.554 179.345 176.870 -0.131 0.000 1.078 66 L CA 1.442 56.177 54.840 -0.175 0.000 0.749 66 L CB -0.481 41.384 42.059 -0.324 0.000 0.901 66 L HN 0.154 nan 8.230 nan 0.000 0.433 67 K N 0.058 120.384 120.400 -0.122 0.000 2.057 67 K HA -0.143 4.177 4.320 0.000 0.000 0.207 67 K C 2.175 178.741 176.600 -0.057 0.000 1.049 67 K CA 1.358 57.597 56.287 -0.081 0.000 0.931 67 K CB -0.268 32.194 32.500 -0.062 0.000 0.714 67 K HN 0.270 nan 8.250 nan 0.000 0.440 68 A N 0.927 123.716 122.820 -0.052 0.000 2.076 68 A HA -0.093 4.227 4.320 0.000 0.000 0.220 68 A C 1.964 179.527 177.584 -0.036 0.000 1.160 68 A CA 1.820 53.834 52.037 -0.037 0.000 0.653 68 A CB -0.365 18.615 19.000 -0.033 0.000 0.801 68 A HN 0.331 nan 8.150 nan 0.000 0.455 69 A N -1.850 120.943 122.820 -0.045 0.000 2.423 69 A HA 0.470 4.790 4.320 0.000 0.000 0.246 69 A C 1.484 179.043 177.584 -0.041 0.000 1.278 69 A CA 0.868 52.882 52.037 -0.039 0.000 0.903 69 A CB -0.861 18.114 19.000 -0.041 0.000 0.997 69 A HN 1.820 nan 8.150 nan 0.000 0.510 70 G N -1.304 107.470 108.800 -0.043 0.000 2.176 70 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 70 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 70 G C 0.157 175.029 174.900 -0.047 0.000 1.024 70 G CA 0.321 45.398 45.100 -0.040 0.000 0.755 70 G HN 0.691 nan 8.290 nan 0.000 0.507 71 C N -0.581 118.678 119.300 -0.068 0.000 3.028 71 C HA 0.965 5.425 4.460 0.000 0.000 0.338 71 C C 0.109 175.029 174.990 -0.116 0.000 1.366 71 C CA 0.118 59.088 59.018 -0.079 0.000 1.610 71 C CB 1.928 29.616 27.740 -0.086 0.000 2.063 71 C HN 0.831 nan 8.230 nan 0.000 0.463 72 D N -1.677 118.648 120.400 -0.125 0.000 2.798 72 D HA 0.391 5.031 4.640 0.000 0.000 0.308 72 D C -0.024 176.152 176.300 -0.207 0.000 1.187 72 D CA -0.666 53.227 54.000 -0.178 0.000 1.033 72 D CB -0.072 40.695 40.800 -0.055 0.000 1.445 72 D HN 0.232 nan 8.370 nan 0.000 0.550 73 F N -0.144 119.762 119.950 -0.073 0.000 2.333 73 F HA -0.018 4.509 4.527 0.000 0.000 0.300 73 F C 2.485 178.310 175.800 0.043 0.000 1.083 73 F CA 1.579 59.518 58.000 -0.101 0.000 1.395 73 F CB -0.528 38.225 39.000 -0.411 0.000 1.056 73 F HN 0.537 nan 8.300 nan 0.000 0.529 74 T N -3.476 111.173 114.554 0.160 0.000 3.113 74 T HA -0.102 4.248 4.350 0.000 0.000 0.263 74 T C 1.335 176.095 174.700 0.100 0.000 1.143 74 T CA 1.250 63.428 62.100 0.130 0.000 1.090 74 T CB -0.597 68.308 68.868 0.061 0.000 0.922 74 T HN 0.232 nan 8.240 nan 0.000 0.521 75 N N 0.481 119.223 118.700 0.071 0.000 2.373 75 N HA 0.184 4.924 4.740 0.000 0.000 0.181 75 N C -0.182 175.366 175.510 0.064 0.000 1.082 75 N CA -0.069 53.004 53.050 0.037 0.000 0.885 75 N CB 0.225 38.703 38.487 -0.014 0.000 0.977 75 N HN 0.251 nan 8.380 nan 0.000 0.462 76 V N 1.651 121.654 119.914 0.148 0.000 2.585 76 V HA 0.011 4.131 4.120 0.000 0.000 0.296 76 V C 1.384 177.560 176.094 0.137 0.000 1.035 76 V CA 0.045 62.452 62.300 0.178 0.000 1.084 76 V CB 1.287 33.342 31.823 0.386 0.000 0.953 76 V HN 0.141 nan 8.190 nan 0.000 0.483 77 V N 1.067 121.028 119.914 0.078 0.000 3.572 77 V HA 0.489 4.609 4.120 0.000 0.000 0.260 77 V C 0.287 176.413 176.094 0.054 0.000 1.324 77 V CA 0.311 62.644 62.300 0.056 0.000 1.068 77 V CB 0.206 32.044 31.823 0.025 0.000 0.837 77 V HN 0.724 nan 8.190 nan 0.000 0.450 78 K N 0.863 121.299 120.400 0.061 0.000 2.543 78 K HA 0.819 5.139 4.320 0.000 0.000 0.255 78 K C -1.302 175.350 176.600 0.087 0.000 0.934 78 K CA 0.369 56.694 56.287 0.063 0.000 0.810 78 K CB 2.146 34.680 32.500 0.056 0.000 1.315 78 K HN 0.531 nan 8.250 nan 0.000 0.433 79 A N 1.940 124.814 122.820 0.090 0.000 2.515 79 A HA 0.752 5.072 4.320 0.000 0.000 0.298 79 A C -1.299 176.327 177.584 0.071 0.000 1.059 79 A CA -0.696 51.414 52.037 0.122 0.000 0.698 79 A CB 1.880 21.013 19.000 0.222 0.000 1.289 79 A HN 0.576 nan 8.150 nan 0.000 0.404 80 T N 1.504 116.088 114.554 0.050 0.000 2.809 80 T HA 0.513 4.863 4.350 0.000 0.000 0.284 80 T C -0.801 173.844 174.700 -0.092 0.000 0.992 80 T CA -0.299 61.783 62.100 -0.029 0.000 0.957 80 T CB 1.212 70.075 68.868 -0.009 0.000 0.942 80 T HN 0.526 nan 8.240 nan 0.000 0.439 81 V N 5.533 125.326 119.914 -0.201 0.000 2.333 81 V HA 0.387 4.507 4.120 0.000 0.000 0.274 81 V C -0.135 175.719 176.094 -0.400 0.000 1.028 81 V CA -0.710 61.453 62.300 -0.228 0.000 0.851 81 V CB 0.705 32.387 31.823 -0.235 0.000 1.000 81 V HN 0.729 nan 8.190 nan 0.000 0.456 82 L N 6.675 127.705 121.223 -0.323 0.000 2.264 82 L HA 0.574 4.914 4.340 0.000 0.000 0.289 82 L C -0.433 176.295 176.870 -0.238 0.000 1.044 82 L CA -0.198 54.416 54.840 -0.377 0.000 0.807 82 L CB 1.107 43.011 42.059 -0.258 0.000 1.192 82 L HN 0.419 nan 8.230 nan 0.000 0.425 83 L N 2.128 123.207 121.223 -0.241 0.000 2.334 83 L HA 0.559 4.899 4.340 0.000 0.000 0.273 83 L C 0.955 177.773 176.870 -0.087 0.000 1.013 83 L CA -0.389 54.365 54.840 -0.143 0.000 0.816 83 L CB 1.912 43.877 42.059 -0.156 0.000 1.278 83 L HN 0.704 nan 8.230 nan 0.000 0.431 84 A N 0.339 123.128 122.820 -0.051 0.000 2.072 84 A HA 0.024 4.344 4.320 0.000 0.000 0.216 84 A C 0.348 177.920 177.584 -0.020 0.000 1.156 84 A CA 0.848 52.868 52.037 -0.029 0.000 0.701 84 A CB -0.057 18.932 19.000 -0.018 0.000 0.816 84 A HN 0.725 nan 8.150 nan 0.000 0.458 85 D N -1.166 119.221 120.400 -0.021 0.000 2.736 85 D HA 0.253 4.893 4.640 0.000 0.000 0.243 85 D C 0.347 176.643 176.300 -0.007 0.000 1.304 85 D CA -0.570 53.425 54.000 -0.007 0.000 0.934 85 D CB 1.180 41.983 40.800 0.005 0.000 1.382 85 D HN -0.055 nan 8.370 nan 0.000 0.571 86 I N 4.004 124.570 120.570 -0.007 0.000 2.399 86 I HA -0.228 3.942 4.170 0.000 0.000 0.254 86 I C 1.431 177.583 176.117 0.060 0.000 1.146 86 I CA 1.330 62.628 61.300 -0.003 0.000 1.412 86 I CB -0.092 37.912 38.000 0.007 0.000 1.076 86 I HN 0.351 nan 8.210 nan 0.000 0.432 87 N N 0.659 119.389 118.700 0.051 0.000 2.453 87 N HA -0.121 4.619 4.740 0.000 0.000 0.183 87 N C 0.968 176.525 175.510 0.078 0.000 1.041 87 N CA 0.954 54.042 53.050 0.064 0.000 0.900 87 N CB -0.357 38.154 38.487 0.039 0.000 0.961 87 N HN 0.442 nan 8.380 nan 0.000 0.443 88 D N -0.315 120.131 120.400 0.076 0.000 2.349 88 D HA -0.034 4.606 4.640 0.000 0.000 0.224 88 D C 1.461 177.853 176.300 0.153 0.000 1.029 88 D CA -0.159 53.890 54.000 0.081 0.000 0.879 88 D CB -0.168 40.662 40.800 0.051 0.000 0.906 88 D HN 0.081 nan 8.370 nan 0.000 0.528 89 F N 2.187 122.118 119.950 -0.031 0.000 2.065 89 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 89 F C 2.222 177.994 175.800 -0.045 0.000 1.112 89 F CA 1.060 59.031 58.000 -0.048 0.000 1.212 89 F CB -0.636 38.334 39.000 -0.051 0.000 0.975 89 F HN -0.121 nan 8.300 nan 0.000 0.476 90 S N 0.413 116.113 115.700 -0.001 0.000 2.359 90 S HA -0.174 4.296 4.470 0.000 0.000 0.224 90 S C 2.354 176.930 174.600 -0.040 0.000 1.035 90 S CA 1.241 59.362 58.200 -0.130 0.000 1.018 90 S CB -0.894 62.251 63.200 -0.093 0.000 0.876 90 S HN 0.515 nan 8.310 nan 0.000 0.448 91 A N 1.065 123.898 122.820 0.021 0.000 1.877 91 A HA -0.062 4.258 4.320 0.000 0.000 0.216 91 A C 2.353 179.975 177.584 0.064 0.000 1.186 91 A CA 1.632 53.691 52.037 0.037 0.000 0.620 91 A CB -0.917 18.108 19.000 0.042 0.000 0.822 91 A HN 0.350 nan 8.150 nan 0.000 0.443 92 V N 0.677 120.648 119.914 0.096 0.000 2.358 92 V HA -0.246 3.874 4.120 0.000 0.000 0.246 92 V C 2.407 178.588 176.094 0.144 0.000 1.047 92 V CA 2.263 64.639 62.300 0.126 0.000 1.035 92 V CB -1.136 30.772 31.823 0.140 0.000 0.658 92 V HN 0.749 nan 8.190 nan 0.000 0.452 93 N N 0.604 119.354 118.700 0.084 0.000 2.104 93 N HA -0.205 4.535 4.740 0.000 0.000 0.190 93 N C 1.461 177.021 175.510 0.083 0.000 1.024 93 N CA 1.680 54.738 53.050 0.014 0.000 0.853 93 N CB -0.243 38.107 38.487 -0.228 0.000 1.008 93 N HN 0.411 nan 8.380 nan 0.000 0.424 94 D N -0.872 119.557 120.400 0.048 0.000 2.218 94 D HA -0.084 4.556 4.640 0.000 0.000 0.204 94 D C 1.833 178.200 176.300 0.111 0.000 0.976 94 D CA 0.556 54.590 54.000 0.056 0.000 0.853 94 D CB -0.047 40.769 40.800 0.027 0.000 0.939 94 D HN 0.150 nan 8.370 nan 0.000 0.481 95 V N -0.063 119.946 119.914 0.157 0.000 2.379 95 V HA -0.191 3.929 4.120 0.000 0.000 0.243 95 V C 2.053 178.345 176.094 0.331 0.000 1.035 95 V CA 0.903 63.330 62.300 0.211 0.000 1.035 95 V CB -0.602 31.333 31.823 0.188 0.000 0.673 95 V HN 0.147 nan 8.190 nan 0.000 0.457 96 Y N 2.389 122.796 120.300 0.178 0.000 2.114 96 Y HA -0.360 4.190 4.550 0.000 0.000 0.282 96 Y C 2.650 178.751 175.900 0.334 0.000 1.165 96 Y CA 2.600 60.845 58.100 0.242 0.000 1.148 96 Y CB -0.215 38.349 38.460 0.174 0.000 0.972 96 Y HN 0.343 nan 8.280 nan 0.000 0.504 97 K N -0.060 120.589 120.400 0.414 0.000 2.281 97 K HA -0.235 4.085 4.320 0.000 0.000 0.203 97 K C 1.505 178.204 176.600 0.164 0.000 1.046 97 K CA 1.951 58.412 56.287 0.290 0.000 0.938 97 K CB -0.459 32.135 32.500 0.157 0.000 0.737 97 K HN 0.511 nan 8.250 nan 0.000 0.458 98 Q N -0.431 119.415 119.800 0.077 0.000 2.435 98 Q HA -0.056 4.284 4.340 0.000 0.000 0.207 98 Q C 0.644 176.380 176.000 -0.440 0.000 0.956 98 Q CA 0.835 56.545 55.803 -0.154 0.000 0.917 98 Q CB 0.036 28.639 28.738 -0.224 0.000 0.997 98 Q HN 0.485 nan 8.270 nan 0.000 0.497 99 Y N -1.555 118.493 120.300 -0.420 0.000 2.458 99 Y HA 0.173 4.723 4.550 -0.000 0.000 0.254 99 Y C -0.007 175.244 175.900 -1.081 0.000 1.120 99 Y CA -0.173 57.337 58.100 -0.982 0.000 1.282 99 Y CB 0.779 38.219 38.460 -1.700 0.000 1.109 99 Y HN -0.086 nan 8.280 nan 0.000 0.526 100 F N -0.119 119.756 119.950 -0.126 0.000 2.493 100 F HA 0.374 4.901 4.527 -0.000 0.000 0.329 100 F C 0.778 176.669 175.800 0.151 0.000 1.126 100 F CA -0.820 57.203 58.000 0.039 0.000 0.937 100 F CB 1.816 40.913 39.000 0.162 0.000 1.146 100 F HN -0.184 nan 8.300 nan 0.000 0.442 101 Q N 1.095 120.998 119.800 0.172 0.000 2.390 101 Q HA 0.188 4.528 4.340 0.000 0.000 0.216 101 Q C 0.226 176.127 176.000 -0.165 0.000 0.916 101 Q CA 0.433 56.281 55.803 0.076 0.000 0.911 101 Q CB 0.833 29.573 28.738 0.004 0.000 1.035 101 Q HN 0.746 nan 8.270 nan 0.000 0.541 102 S N -1.882 113.591 115.700 -0.378 0.000 2.688 102 S HA 0.368 4.838 4.470 0.000 0.000 0.275 102 S C -0.380 173.855 174.600 -0.608 0.000 1.175 102 S CA -0.516 57.270 58.200 -0.691 0.000 0.818 102 S CB 1.510 64.529 63.200 -0.302 0.000 1.157 102 S HN 0.054 nan 8.310 nan 0.000 0.482 103 S N -0.079 115.335 115.700 -0.478 0.000 3.477 103 S HA -0.158 4.312 4.470 0.000 0.000 0.371 103 S C -0.062 174.458 174.600 -0.135 0.000 0.965 103 S CA 0.476 58.550 58.200 -0.209 0.000 1.239 103 S CB -2.152 60.996 63.200 -0.086 0.000 0.918 103 S HN 0.576 nan 8.310 nan 0.000 0.498 104 F N 1.280 121.267 119.950 0.062 0.000 2.623 104 F HA 0.177 4.704 4.527 0.000 0.000 0.383 104 F C -0.772 175.020 175.800 -0.013 0.000 1.077 104 F CA -1.351 56.661 58.000 0.020 0.000 1.268 104 F CB -0.236 38.775 39.000 0.018 0.000 1.053 104 F HN 0.118 nan 8.300 nan 0.000 0.571 105 P HA 0.232 nan 4.420 nan 0.000 0.274 105 P C -0.811 176.525 177.300 0.060 0.000 1.246 105 P CA -0.575 62.556 63.100 0.053 0.000 0.795 105 P CB 0.565 32.255 31.700 -0.017 0.000 1.006 106 A N 1.737 124.589 122.820 0.054 0.000 2.406 106 A HA 0.447 4.767 4.320 0.000 0.000 0.243 106 A C 0.307 177.912 177.584 0.036 0.000 1.082 106 A CA 0.213 52.279 52.037 0.047 0.000 0.786 106 A CB -0.149 18.878 19.000 0.045 0.000 1.029 106 A HN 0.633 nan 8.150 nan 0.000 0.495 107 R N -0.178 120.336 120.500 0.023 0.000 2.680 107 R HA 0.620 4.960 4.340 0.000 0.000 0.269 107 R C -1.555 174.751 176.300 0.011 0.000 1.026 107 R CA -0.156 55.946 56.100 0.004 0.000 0.889 107 R CB 1.902 32.170 30.300 -0.053 0.000 1.241 107 R HN 1.195 nan 8.270 nan 0.000 0.463 108 A N 1.702 124.525 122.820 0.005 0.000 2.398 108 A HA 0.854 5.174 4.320 0.000 0.000 0.301 108 A C -1.625 175.925 177.584 -0.057 0.000 1.041 108 A CA -0.306 51.759 52.037 0.047 0.000 0.711 108 A CB 1.932 21.017 19.000 0.142 0.000 1.240 108 A HN 0.821 nan 8.150 nan 0.000 0.420 109 A N 1.658 124.423 122.820 -0.092 0.000 2.427 109 A HA 0.910 5.230 4.320 0.000 0.000 0.298 109 A C -1.009 176.408 177.584 -0.278 0.000 1.036 109 A CA -0.463 51.334 52.037 -0.400 0.000 0.701 109 A CB 0.767 19.332 19.000 -0.726 0.000 1.250 109 A HN 2.039 nan 8.150 nan 0.000 0.412 110 Y N -1.138 118.971 120.300 -0.318 0.000 2.750 110 Y HA 0.662 5.212 4.550 -0.000 0.000 0.335 110 Y C -0.762 175.028 175.900 -0.183 0.000 1.252 110 Y CA -0.978 56.980 58.100 -0.236 0.000 1.064 110 Y CB 0.971 39.343 38.460 -0.147 0.000 1.321 110 Y HN 0.633 nan 8.280 nan 0.000 0.451 111 Q N 2.415 122.256 119.800 0.069 0.000 2.278 111 Q HA 0.641 4.981 4.340 0.000 0.000 0.257 111 Q C -0.797 175.258 176.000 0.091 0.000 0.928 111 Q CA -0.931 54.879 55.803 0.013 0.000 0.932 111 Q CB 1.715 30.453 28.738 -0.001 0.000 1.221 111 Q HN 0.775 nan 8.270 nan 0.000 0.434 112 V N 0.476 120.413 119.914 0.039 0.000 3.096 112 V HA 0.666 4.786 4.120 0.000 0.000 0.319 112 V C 0.850 176.957 176.094 0.021 0.000 1.082 112 V CA 0.173 62.508 62.300 0.060 0.000 1.022 112 V CB 0.944 32.792 31.823 0.042 0.000 1.103 112 V HN 0.905 nan 8.190 nan 0.000 0.455 113 A N 1.140 123.972 122.820 0.019 0.000 1.898 113 A HA 0.618 4.938 4.320 0.000 0.000 0.216 113 A C 1.237 178.821 177.584 0.000 0.000 1.181 113 A CA 1.546 53.587 52.037 0.008 0.000 0.620 113 A CB -0.535 18.469 19.000 0.006 0.000 0.819 113 A HN 2.340 nan 8.150 nan 0.000 0.442 114 A N -2.036 120.783 122.820 -0.003 0.000 2.590 114 A HA 0.603 4.923 4.320 0.000 0.000 0.294 114 A C -1.139 176.437 177.584 -0.014 0.000 1.046 114 A CA -0.595 51.437 52.037 -0.008 0.000 0.684 114 A CB 0.337 19.333 19.000 -0.007 0.000 1.279 114 A HN 0.290 nan 8.150 nan 0.000 0.415 115 L N 1.018 122.231 121.223 -0.017 0.000 2.313 115 L HA 0.591 4.931 4.340 0.000 0.000 0.268 115 L C -2.238 174.621 176.870 -0.019 0.000 1.010 115 L CA -2.343 52.484 54.840 -0.022 0.000 0.814 115 L CB 1.907 43.950 42.059 -0.025 0.000 1.304 115 L HN 0.462 nan 8.230 nan 0.000 0.441 116 P HA 0.053 nan 4.420 nan 0.000 0.267 116 P C -0.533 176.761 177.300 -0.011 0.000 1.200 116 P CA -0.103 62.984 63.100 -0.021 0.000 0.772 116 P CB 0.290 31.971 31.700 -0.032 0.000 0.855 117 K N 1.712 122.109 120.400 -0.006 0.000 3.193 117 K HA -0.222 4.098 4.320 0.000 0.000 0.294 117 K C 0.992 177.592 176.600 0.000 0.000 1.185 117 K CA 1.329 57.616 56.287 0.000 0.000 0.866 117 K CB -2.573 29.930 32.500 0.005 0.000 1.227 117 K HN 1.047 nan 8.250 nan 0.000 0.467 118 G N -0.558 108.240 108.800 -0.003 0.000 2.179 118 G HA2 -0.277 3.683 3.960 0.000 0.000 0.257 118 G HA3 -0.277 3.683 3.960 0.000 0.000 0.257 118 G C 0.554 175.453 174.900 -0.002 0.000 1.010 118 G CA 0.885 45.984 45.100 -0.002 0.000 0.736 118 G HN 0.863 nan 8.290 nan 0.000 0.513 119 G N -1.103 107.695 108.800 -0.004 0.000 2.614 119 G HA2 0.420 4.380 3.960 0.000 0.000 0.239 119 G HA3 0.420 4.380 3.960 0.000 0.000 0.239 119 G C 0.897 175.793 174.900 -0.007 0.000 1.240 119 G CA -0.197 44.902 45.100 -0.003 0.000 0.842 119 G HN 0.258 nan 8.290 nan 0.000 0.584 120 R N -0.363 120.134 120.500 -0.004 0.000 2.265 120 R HA 0.195 4.535 4.340 0.000 0.000 0.194 120 R C 0.275 176.566 176.300 -0.016 0.000 0.931 120 R CA 0.018 56.114 56.100 -0.007 0.000 1.032 120 R CB -0.004 30.297 30.300 0.002 0.000 0.980 120 R HN 0.343 nan 8.270 nan 0.000 0.497 121 V N 0.285 120.190 119.914 -0.015 0.000 2.969 121 V HA 0.401 4.521 4.120 0.000 0.000 0.304 121 V C -1.849 174.231 176.094 -0.022 0.000 1.192 121 V CA -0.787 61.498 62.300 -0.026 0.000 0.962 121 V CB 2.834 34.652 31.823 -0.007 0.000 1.045 121 V HN 0.171 nan 8.190 nan 0.000 0.428 122 E N 5.023 125.199 120.200 -0.040 0.000 2.275 122 E HA 0.645 4.995 4.350 0.000 0.000 0.270 122 E C -1.767 174.816 176.600 -0.027 0.000 0.882 122 E CA -0.692 55.692 56.400 -0.027 0.000 0.758 122 E CB 2.104 31.782 29.700 -0.037 0.000 1.195 122 E HN 0.723 nan 8.360 nan 0.000 0.419 123 I N 4.154 124.732 120.570 0.012 0.000 2.447 123 I HA 0.264 4.434 4.170 0.000 0.000 0.287 123 I C -0.466 175.687 176.117 0.060 0.000 1.023 123 I CA -0.672 60.654 61.300 0.043 0.000 1.083 123 I CB 1.784 39.846 38.000 0.102 0.000 1.245 123 I HN 0.512 nan 8.210 nan 0.000 0.434 124 E N 6.273 126.508 120.200 0.058 0.000 2.212 124 E HA 0.879 5.229 4.350 0.000 0.000 0.268 124 E C -1.385 175.276 176.600 0.103 0.000 0.902 124 E CA -0.936 55.510 56.400 0.076 0.000 0.779 124 E CB 2.760 32.497 29.700 0.062 0.000 1.172 124 E HN 0.588 nan 8.360 nan 0.000 0.409 125 A N 3.098 125.984 122.820 0.110 0.000 2.527 125 A HA 0.730 5.050 4.320 0.000 0.000 0.293 125 A C -1.113 176.519 177.584 0.079 0.000 1.117 125 A CA -0.929 51.177 52.037 0.115 0.000 0.723 125 A CB 1.303 20.394 19.000 0.151 0.000 1.313 125 A HN 0.640 nan 8.150 nan 0.000 0.411 126 I N 0.446 121.044 120.570 0.048 0.000 2.498 126 I HA 0.639 4.809 4.170 0.000 0.000 0.290 126 I C 0.192 176.281 176.117 -0.046 0.000 1.032 126 I CA -0.458 60.813 61.300 -0.049 0.000 1.073 126 I CB 2.053 40.011 38.000 -0.070 0.000 1.251 126 I HN 0.830 nan 8.210 nan 0.000 0.426 127 A N 5.519 128.280 122.820 -0.099 0.000 2.430 127 A HA 0.915 5.235 4.320 0.000 0.000 0.300 127 A C -1.319 176.205 177.584 -0.099 0.000 1.124 127 A CA -0.585 51.414 52.037 -0.063 0.000 0.766 127 A CB 2.058 21.028 19.000 -0.050 0.000 1.328 127 A HN 0.383 nan 8.150 nan 0.000 0.424 128 V N 1.615 121.493 119.914 -0.060 0.000 2.483 128 V HA 0.316 4.436 4.120 0.000 0.000 0.297 128 V C 0.081 176.152 176.094 -0.039 0.000 1.027 128 V CA -0.502 61.763 62.300 -0.058 0.000 0.855 128 V CB 1.401 33.199 31.823 -0.042 0.000 0.995 128 V HN 1.004 nan 8.190 nan 0.000 0.424 129 Q N 2.503 122.278 119.800 -0.041 0.000 2.286 129 Q HA 0.281 4.621 4.340 0.000 0.000 0.290 129 Q C 0.779 176.766 176.000 -0.022 0.000 1.049 129 Q CA 0.531 56.315 55.803 -0.031 0.000 0.923 129 Q CB 0.886 29.608 28.738 -0.028 0.000 1.183 129 Q HN 0.963 nan 8.270 nan 0.000 0.383 130 G N 4.254 113.043 108.800 -0.019 0.000 2.611 130 G HA2 0.257 4.217 3.960 0.000 0.000 0.273 130 G HA3 0.257 4.217 3.960 0.000 0.000 0.273 130 G C -2.209 172.684 174.900 -0.012 0.000 1.305 130 G CA -0.899 44.193 45.100 -0.013 0.000 1.010 130 G HN 0.673 nan 8.290 nan 0.000 0.509 131 P HA 0.297 nan 4.420 nan 0.000 0.275 131 P C -1.164 176.132 177.300 -0.006 0.000 1.227 131 P CA -0.287 62.809 63.100 -0.007 0.000 0.781 131 P CB 1.443 33.139 31.700 -0.006 0.000 0.906 132 L N 3.030 124.251 121.223 -0.005 0.000 2.329 132 L HA 0.553 4.893 4.340 0.000 0.000 0.279 132 L C 0.809 177.677 176.870 -0.002 0.000 1.014 132 L CA -0.009 54.829 54.840 -0.003 0.000 0.814 132 L CB 1.767 43.826 42.059 -0.001 0.000 1.257 132 L HN 0.530 nan 8.230 nan 0.000 0.424 133 T N -1.694 112.859 114.554 -0.002 0.000 2.893 133 T HA 0.607 4.957 4.350 0.000 0.000 0.291 133 T C -0.025 174.675 174.700 -0.001 0.000 1.028 133 T CA -0.626 61.473 62.100 -0.002 0.000 0.995 133 T CB 1.729 70.596 68.868 -0.001 0.000 1.051 133 T HN 0.522 nan 8.240 nan 0.000 0.470 134 T N 0.000 114.553 114.554 -0.002 0.000 3.816 134 T HA 0.000 4.350 4.350 0.000 0.000 0.228 134 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 134 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 134 T HN 0.000 nan 8.240 nan 0.000 0.658