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 2qp1_1_O DATA FIRST_RESID 2 DATA SEQUENCE DKKSARIRRA TRARRKLQEL GATRLVVHRT PRHIYAQVIA PNGSEVLVAA DATA SEQUENCE STVEKAIAEQ LKYTGNKDAA AAVGKAVAER ALEKGIKDVS FDRSGFQYHG DATA SEQUENCE RVQALADAAR EAGLQF 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.283 176.300 -0.028 0.000 2.045 2 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 2 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 3 K N 2.690 123.076 120.400 -0.023 0.000 2.144 3 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 3 K C 1.502 178.074 176.600 -0.047 0.000 1.047 3 K CA 1.410 57.679 56.287 -0.030 0.000 0.927 3 K CB -0.192 32.300 32.500 -0.014 0.000 0.716 3 K HN 0.321 nan 8.250 nan 0.000 0.454 4 K N 1.419 121.798 120.400 -0.036 0.000 1.995 4 K HA 0.048 4.368 4.320 -0.000 0.000 0.207 4 K C 1.754 178.321 176.600 -0.056 0.000 1.041 4 K CA 1.319 57.581 56.287 -0.042 0.000 0.942 4 K CB -0.167 32.321 32.500 -0.020 0.000 0.731 4 K HN -0.006 nan 8.250 nan 0.000 0.439 5 S N 0.492 116.167 115.700 -0.042 0.000 2.795 5 S HA 0.035 4.505 4.470 -0.000 0.000 0.236 5 S C 0.925 175.492 174.600 -0.054 0.000 0.973 5 S CA 0.411 58.585 58.200 -0.043 0.000 0.982 5 S CB -0.290 62.892 63.200 -0.031 0.000 0.786 5 S HN 0.465 nan 8.310 nan 0.000 0.538 6 A N 2.106 124.883 122.820 -0.071 0.000 2.134 6 A HA 0.272 4.592 4.320 -0.000 0.000 0.223 6 A C 1.827 179.342 177.584 -0.115 0.000 1.738 6 A CA 0.269 52.258 52.037 -0.080 0.000 0.722 6 A CB -0.604 18.351 19.000 -0.075 0.000 1.346 6 A HN 0.347 nan 8.150 nan 0.000 0.557 7 R N 0.320 120.719 120.500 -0.168 0.000 2.196 7 R HA -0.251 4.089 4.340 -0.000 0.000 0.259 7 R C 1.792 177.967 176.300 -0.208 0.000 1.154 7 R CA 2.280 58.226 56.100 -0.257 0.000 0.976 7 R CB -0.893 29.145 30.300 -0.437 0.000 0.888 7 R HN 0.614 nan 8.270 nan 0.000 0.453 8 I N 0.781 121.257 120.570 -0.157 0.000 2.053 8 I HA -0.388 3.782 4.170 -0.000 0.000 0.227 8 I C 2.495 178.556 176.117 -0.092 0.000 1.017 8 I CA 2.122 63.355 61.300 -0.112 0.000 1.315 8 I CB -0.759 37.195 38.000 -0.077 0.000 1.036 8 I HN 0.260 nan 8.210 nan 0.000 0.386 9 R N 1.653 122.109 120.500 -0.074 0.000 2.276 9 R HA -0.187 4.153 4.340 -0.000 0.000 0.243 9 R C 1.988 178.250 176.300 -0.063 0.000 1.161 9 R CA 1.446 57.510 56.100 -0.059 0.000 1.007 9 R CB -0.792 29.478 30.300 -0.049 0.000 0.867 9 R HN 0.390 nan 8.270 nan 0.000 0.472 10 R N 0.443 120.895 120.500 -0.081 0.000 2.075 10 R HA 0.018 4.358 4.340 -0.000 0.000 0.230 10 R C 2.333 178.590 176.300 -0.072 0.000 1.140 10 R CA 1.671 57.725 56.100 -0.077 0.000 0.928 10 R CB -0.512 29.728 30.300 -0.100 0.000 0.834 10 R HN 0.392 nan 8.270 nan 0.000 0.429 11 A N 0.340 123.107 122.820 -0.089 0.000 2.208 11 A HA 0.003 4.323 4.320 -0.000 0.000 0.209 11 A C 1.769 179.313 177.584 -0.067 0.000 1.161 11 A CA 0.752 52.741 52.037 -0.080 0.000 0.782 11 A CB -0.342 18.598 19.000 -0.100 0.000 0.816 11 A HN 0.255 nan 8.150 nan 0.000 0.477 12 T N -0.033 114.483 114.554 -0.062 0.000 2.897 12 T HA -0.173 4.177 4.350 -0.000 0.000 0.271 12 T C 1.982 176.657 174.700 -0.041 0.000 1.084 12 T CA 1.744 63.815 62.100 -0.049 0.000 1.123 12 T CB -0.218 68.623 68.868 -0.045 0.000 0.865 12 T HN 0.602 nan 8.240 nan 0.000 0.496 13 R N 1.761 122.236 120.500 -0.042 0.000 2.056 13 R HA 0.142 4.482 4.340 -0.000 0.000 0.227 13 R C 2.502 178.780 176.300 -0.035 0.000 1.149 13 R CA 1.768 57.847 56.100 -0.035 0.000 0.937 13 R CB -1.034 29.246 30.300 -0.033 0.000 0.835 13 R HN 0.258 nan 8.270 nan 0.000 0.430 14 A N 0.798 123.593 122.820 -0.042 0.000 1.930 14 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 14 A C 2.188 179.744 177.584 -0.047 0.000 1.175 14 A CA 1.453 53.463 52.037 -0.045 0.000 0.627 14 A CB -0.500 18.466 19.000 -0.056 0.000 0.815 14 A HN 0.378 nan 8.150 nan 0.000 0.443 15 R N -1.214 119.255 120.500 -0.052 0.000 2.105 15 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 15 R C 2.233 178.512 176.300 -0.035 0.000 1.135 15 R CA 1.631 57.702 56.100 -0.048 0.000 0.967 15 R CB -0.218 30.054 30.300 -0.047 0.000 0.861 15 R HN 0.305 nan 8.270 nan 0.000 0.442 16 R N 0.659 121.140 120.500 -0.032 0.000 2.240 16 R HA 0.030 4.370 4.340 -0.000 0.000 0.203 16 R C 1.862 178.149 176.300 -0.022 0.000 1.011 16 R CA 0.899 56.984 56.100 -0.025 0.000 1.007 16 R CB 0.045 30.331 30.300 -0.023 0.000 0.911 16 R HN -0.102 nan 8.270 nan 0.000 0.468 17 K N -0.271 120.114 120.400 -0.025 0.000 2.137 17 K HA 0.048 4.368 4.320 -0.000 0.000 0.202 17 K C 1.527 178.115 176.600 -0.021 0.000 1.052 17 K CA 0.803 57.077 56.287 -0.021 0.000 0.961 17 K CB -0.024 32.462 32.500 -0.023 0.000 0.741 17 K HN 0.098 nan 8.250 nan 0.000 0.452 18 L N 1.579 122.786 121.223 -0.026 0.000 2.056 18 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 18 L C 2.670 179.528 176.870 -0.020 0.000 1.078 18 L CA 1.576 56.401 54.840 -0.026 0.000 0.749 18 L CB -0.933 41.105 42.059 -0.036 0.000 0.901 18 L HN 0.290 nan 8.230 nan 0.000 0.433 19 Q N -0.343 119.445 119.800 -0.020 0.000 2.030 19 Q HA -0.275 4.065 4.340 -0.000 0.000 0.204 19 Q C 2.219 178.212 176.000 -0.012 0.000 0.986 19 Q CA 2.093 57.887 55.803 -0.015 0.000 0.843 19 Q CB -0.272 28.456 28.738 -0.016 0.000 0.904 19 Q HN 0.496 nan 8.270 nan 0.000 0.420 20 E N 0.562 120.755 120.200 -0.012 0.000 2.097 20 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 20 E C 1.950 178.546 176.600 -0.007 0.000 1.000 20 E CA 1.350 57.744 56.400 -0.009 0.000 0.804 20 E CB -0.301 29.393 29.700 -0.010 0.000 0.740 20 E HN 0.553 nan 8.360 nan 0.000 0.454 21 L N 0.145 121.363 121.223 -0.008 0.000 2.465 21 L HA 0.011 4.351 4.340 -0.000 0.000 0.224 21 L C 1.150 178.018 176.870 -0.004 0.000 1.145 21 L CA 0.510 55.347 54.840 -0.005 0.000 0.834 21 L CB -0.506 41.550 42.059 -0.005 0.000 0.944 21 L HN 0.336 nan 8.230 nan 0.000 0.451 22 G N 1.153 109.949 108.800 -0.006 0.000 2.363 22 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.286 22 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.286 22 G C -0.082 174.817 174.900 -0.003 0.000 0.975 22 G CA 0.322 45.419 45.100 -0.005 0.000 1.309 22 G HN 0.552 nan 8.290 nan 0.000 0.491 23 A N 1.140 123.957 122.820 -0.006 0.000 2.455 23 A HA 0.945 5.265 4.320 -0.000 0.000 0.300 23 A C 0.369 177.948 177.584 -0.009 0.000 1.040 23 A CA 0.218 52.252 52.037 -0.004 0.000 0.697 23 A CB 1.055 20.053 19.000 -0.003 0.000 1.265 23 A HN 1.780 nan 8.150 nan 0.000 0.407 24 T N 0.855 115.406 114.554 -0.005 0.000 2.871 24 T HA 0.389 4.739 4.350 -0.000 0.000 0.296 24 T C 0.224 174.911 174.700 -0.022 0.000 0.998 24 T CA -0.027 62.068 62.100 -0.007 0.000 1.162 24 T CB -0.238 68.631 68.868 0.002 0.000 0.947 24 T HN 0.842 nan 8.240 nan 0.000 0.536 25 R N 2.107 122.593 120.500 -0.024 0.000 2.740 25 R HA 0.605 4.945 4.340 -0.000 0.000 0.282 25 R C -0.778 175.514 176.300 -0.013 0.000 0.969 25 R CA -1.282 54.794 56.100 -0.040 0.000 0.918 25 R CB 0.983 31.254 30.300 -0.048 0.000 1.175 25 R HN 0.501 nan 8.270 nan 0.000 0.464 26 L N 3.454 124.678 121.223 0.001 0.000 2.480 26 L HA 0.181 4.521 4.340 -0.000 0.000 0.243 26 L C -0.817 176.138 176.870 0.142 0.000 1.315 26 L CA -0.463 54.435 54.840 0.097 0.000 1.231 26 L CB 0.449 42.591 42.059 0.138 0.000 1.444 26 L HN 0.519 nan 8.230 nan 0.000 0.409 27 V N 2.984 122.931 119.914 0.055 0.000 2.539 27 V HA -0.069 4.051 4.120 -0.000 0.000 0.294 27 V C 0.982 177.146 176.094 0.118 0.000 0.994 27 V CA 0.459 62.779 62.300 0.034 0.000 1.169 27 V CB 0.026 31.869 31.823 0.035 0.000 0.898 27 V HN 0.461 nan 8.190 nan 0.000 0.471 28 V N 5.370 125.351 119.914 0.111 0.000 3.613 28 V HA 0.649 4.769 4.120 -0.000 0.000 0.283 28 V C -0.097 176.156 176.094 0.265 0.000 1.052 28 V CA -0.314 62.127 62.300 0.234 0.000 0.937 28 V CB 1.876 33.897 31.823 0.329 0.000 1.241 28 V HN 1.028 nan 8.190 nan 0.000 0.429 29 H N 1.657 120.783 119.070 0.094 0.000 3.041 29 H HA 0.334 4.890 4.556 0.000 0.000 0.293 29 H C -1.472 173.734 175.328 -0.203 0.000 1.166 29 H CA -0.636 55.443 56.048 0.050 0.000 1.529 29 H CB 1.201 30.968 29.762 0.009 0.000 2.050 29 H HN 0.729 nan 8.280 nan 0.000 0.505 30 R N 1.869 121.861 120.500 -0.845 0.000 2.919 30 R HA 0.628 4.968 4.340 -0.000 0.000 0.260 30 R C -1.102 175.013 176.300 -0.309 0.000 1.067 30 R CA -0.257 55.431 56.100 -0.687 0.000 1.003 30 R CB 2.379 31.921 30.300 -1.264 0.000 1.192 30 R HN 0.789 nan 8.270 nan 0.000 0.488 31 T N 0.462 114.955 114.554 -0.101 0.000 2.927 31 T HA 0.229 4.579 4.350 -0.000 0.000 0.350 31 T C -2.448 172.281 174.700 0.049 0.000 1.746 31 T CA -0.987 61.137 62.100 0.041 0.000 1.081 31 T CB 1.382 70.327 68.868 0.129 0.000 1.551 31 T HN 0.353 nan 8.240 nan 0.000 0.489 32 P HA -0.046 nan 4.420 nan 0.000 0.217 32 P C 0.874 178.201 177.300 0.044 0.000 1.158 32 P CA 1.279 64.417 63.100 0.063 0.000 0.887 32 P CB 0.136 31.881 31.700 0.074 0.000 0.792 33 R N -2.374 118.148 120.500 0.037 0.000 2.552 33 R HA 0.227 4.567 4.340 -0.000 0.000 0.314 33 R C 0.230 176.375 176.300 -0.258 0.000 1.041 33 R CA 0.105 56.152 56.100 -0.089 0.000 1.076 33 R CB -0.085 30.199 30.300 -0.028 0.000 1.290 33 R HN 0.321 nan 8.270 nan 0.000 0.563 34 H N -1.657 117.409 119.070 -0.007 0.000 2.917 34 H HA 0.411 4.967 4.556 -0.000 0.000 0.269 34 H C -1.329 174.058 175.328 0.099 0.000 1.488 34 H CA -0.662 55.426 56.048 0.067 0.000 1.173 34 H CB 1.511 31.452 29.762 0.298 0.000 1.868 34 H HN -0.232 nan 8.280 nan 0.000 0.600 35 I N 1.681 122.525 120.570 0.457 0.000 2.731 35 I HA 0.127 4.297 4.170 -0.000 0.000 0.286 35 I C -1.139 175.264 176.117 0.478 0.000 1.421 35 I CA -0.200 61.299 61.300 0.331 0.000 1.071 35 I CB 1.085 39.155 38.000 0.116 0.000 1.375 35 I HN 0.542 nan 8.210 nan 0.000 0.425 36 Y N 3.989 124.337 120.300 0.081 0.000 2.699 36 Y HA 0.891 5.441 4.550 0.000 0.000 0.326 36 Y C 0.564 176.510 175.900 0.076 0.000 1.141 36 Y CA -1.217 56.909 58.100 0.043 0.000 1.246 36 Y CB 2.180 40.633 38.460 -0.013 0.000 1.426 36 Y HN 0.635 nan 8.280 nan 0.000 0.559 37 A N 1.426 124.386 122.820 0.234 0.000 2.580 37 A HA 0.500 4.820 4.320 -0.000 0.000 0.301 37 A C -1.914 175.743 177.584 0.122 0.000 1.054 37 A CA -0.808 51.336 52.037 0.179 0.000 0.751 37 A CB 1.341 20.429 19.000 0.147 0.000 1.275 37 A HN 0.675 nan 8.150 nan 0.000 0.403 38 Q N 0.718 120.588 119.800 0.117 0.000 2.443 38 Q HA 0.549 4.889 4.340 -0.000 0.000 0.258 38 Q C -1.848 174.193 176.000 0.067 0.000 0.967 38 Q CA -0.958 54.891 55.803 0.076 0.000 0.951 38 Q CB 1.591 30.367 28.738 0.063 0.000 1.459 38 Q HN 0.729 nan 8.270 nan 0.000 0.415 39 V N 4.373 124.317 119.914 0.050 0.000 2.299 39 V HA 0.281 4.401 4.120 -0.000 0.000 0.255 39 V C 0.273 176.381 176.094 0.024 0.000 1.100 39 V CA -0.242 62.080 62.300 0.037 0.000 0.938 39 V CB -0.132 31.711 31.823 0.033 0.000 1.139 39 V HN 0.656 nan 8.190 nan 0.000 0.490 40 I N 3.510 124.092 120.570 0.020 0.000 2.696 40 I HA 0.364 4.534 4.170 -0.000 0.000 0.284 40 I C 1.161 177.282 176.117 0.007 0.000 1.129 40 I CA 0.107 61.414 61.300 0.012 0.000 1.410 40 I CB 0.861 38.867 38.000 0.010 0.000 1.399 40 I HN 0.593 nan 8.210 nan 0.000 0.579 41 A N 7.048 129.871 122.820 0.005 0.000 2.425 41 A HA 0.237 4.557 4.320 -0.000 0.000 0.242 41 A C -1.604 175.980 177.584 0.000 0.000 1.077 41 A CA -0.963 51.076 52.037 0.003 0.000 0.781 41 A CB -0.375 18.627 19.000 0.003 0.000 1.020 41 A HN 0.600 nan 8.150 nan 0.000 0.494 42 P HA -0.125 nan 4.420 nan 0.000 0.222 42 P C 0.369 177.666 177.300 -0.004 0.000 1.142 42 P CA 1.449 64.547 63.100 -0.003 0.000 0.788 42 P CB -0.028 31.671 31.700 -0.002 0.000 0.767 43 N N -1.443 117.255 118.700 -0.002 0.000 2.515 43 N HA 0.082 4.822 4.740 -0.000 0.000 0.185 43 N C 1.488 176.996 175.510 -0.003 0.000 1.109 43 N CA 1.071 54.119 53.050 -0.002 0.000 0.903 43 N CB -0.722 37.765 38.487 -0.001 0.000 0.969 43 N HN 0.090 nan 8.380 nan 0.000 0.450 44 G N -1.045 107.753 108.800 -0.003 0.000 2.220 44 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.269 44 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.269 44 G C 1.005 175.904 174.900 -0.002 0.000 0.977 44 G CA 1.100 46.198 45.100 -0.004 0.000 0.634 44 G HN 0.409 nan 8.290 nan 0.000 0.539 45 S N 0.657 116.356 115.700 -0.001 0.000 2.720 45 S HA 0.346 4.816 4.470 -0.000 0.000 0.161 45 S C 0.871 175.472 174.600 0.001 0.000 0.936 45 S CA 0.314 58.514 58.200 -0.001 0.000 1.419 45 S CB -0.136 63.063 63.200 -0.001 0.000 0.608 45 S HN 0.828 nan 8.310 nan 0.000 0.465 46 E N 2.732 122.932 120.200 0.001 0.000 2.467 46 E HA 0.054 4.404 4.350 -0.000 0.000 0.264 46 E C -0.239 176.364 176.600 0.004 0.000 1.020 46 E CA 0.048 56.449 56.400 0.002 0.000 0.945 46 E CB 0.096 29.797 29.700 0.002 0.000 0.942 46 E HN 0.131 nan 8.360 nan 0.000 0.449 47 V N 2.403 122.320 119.914 0.005 0.000 3.463 47 V HA 0.266 4.386 4.120 -0.000 0.000 0.302 47 V C 1.410 177.510 176.094 0.008 0.000 1.097 47 V CA -0.586 61.719 62.300 0.008 0.000 1.003 47 V CB 0.738 32.567 31.823 0.010 0.000 1.229 47 V HN 0.758 nan 8.190 nan 0.000 0.444 48 L N 0.032 121.262 121.223 0.012 0.000 2.678 48 L HA 0.392 4.732 4.340 -0.000 0.000 0.211 48 L C 0.055 176.932 176.870 0.012 0.000 1.043 48 L CA 0.309 55.156 54.840 0.012 0.000 0.881 48 L CB 0.787 42.855 42.059 0.014 0.000 1.361 48 L HN 0.610 nan 8.230 nan 0.000 0.484 49 V N -2.730 117.194 119.914 0.016 0.000 3.182 49 V HA 0.986 5.106 4.120 -0.000 0.000 0.308 49 V C -1.332 174.773 176.094 0.018 0.000 1.240 49 V CA -0.565 61.744 62.300 0.016 0.000 1.063 49 V CB 1.716 33.551 31.823 0.021 0.000 1.076 49 V HN 0.090 nan 8.190 nan 0.000 0.446 50 A N 0.352 123.179 122.820 0.011 0.000 2.582 50 A HA 1.020 5.340 4.320 -0.000 0.000 0.297 50 A C -0.618 176.961 177.584 -0.008 0.000 1.059 50 A CA -0.102 51.940 52.037 0.007 0.000 0.705 50 A CB 1.337 20.334 19.000 -0.005 0.000 1.279 50 A HN 2.709 nan 8.150 nan 0.000 0.404 51 A N 1.606 124.421 122.820 -0.009 0.000 2.667 51 A HA 0.712 5.032 4.320 -0.000 0.000 0.291 51 A C -0.399 177.160 177.584 -0.043 0.000 1.123 51 A CA 0.347 52.368 52.037 -0.026 0.000 0.832 51 A CB 0.311 19.309 19.000 -0.003 0.000 1.396 51 A HN 2.003 nan 8.150 nan 0.000 0.401 52 S N 0.492 116.117 115.700 -0.125 0.000 2.536 52 S HA 0.569 5.039 4.470 -0.000 0.000 0.298 52 S C 0.867 175.354 174.600 -0.188 0.000 1.083 52 S CA 0.038 58.111 58.200 -0.212 0.000 0.995 52 S CB 1.474 64.328 63.200 -0.578 0.000 1.058 52 S HN 1.444 nan 8.310 nan 0.000 0.488 53 T N -1.171 113.331 114.554 -0.086 0.000 3.219 53 T HA -0.064 4.286 4.350 -0.000 0.000 0.264 53 T C 1.165 175.908 174.700 0.073 0.000 1.178 53 T CA 0.949 63.062 62.100 0.021 0.000 1.057 53 T CB -0.566 68.359 68.868 0.095 0.000 0.919 53 T HN 0.553 nan 8.240 nan 0.000 0.545 54 V N 0.449 120.245 119.914 -0.197 0.000 2.725 54 V HA 0.194 4.314 4.120 -0.000 0.000 0.247 54 V C 0.864 176.886 176.094 -0.119 0.000 1.058 54 V CA 0.399 62.554 62.300 -0.240 0.000 1.080 54 V CB -0.214 31.210 31.823 -0.665 0.000 0.713 54 V HN 0.617 nan 8.190 nan 0.000 0.465 55 E N 1.231 121.350 120.200 -0.135 0.000 2.328 55 E HA -0.016 4.334 4.350 -0.000 0.000 0.265 55 E C 0.760 177.336 176.600 -0.041 0.000 1.057 55 E CA -0.077 56.273 56.400 -0.083 0.000 0.916 55 E CB 0.933 30.583 29.700 -0.083 0.000 0.993 55 E HN 0.335 nan 8.360 nan 0.000 0.446 56 K N 3.387 123.772 120.400 -0.025 0.000 2.089 56 K HA -0.298 4.022 4.320 -0.000 0.000 0.210 56 K C 1.887 178.480 176.600 -0.012 0.000 1.048 56 K CA 1.550 57.831 56.287 -0.010 0.000 0.926 56 K CB -0.157 32.339 32.500 -0.006 0.000 0.714 56 K HN 0.600 nan 8.250 nan 0.000 0.448 57 A N 0.838 123.648 122.820 -0.017 0.000 2.042 57 A HA -0.181 4.139 4.320 -0.000 0.000 0.222 57 A C 1.904 179.480 177.584 -0.014 0.000 1.167 57 A CA 1.823 53.851 52.037 -0.015 0.000 0.649 57 A CB -0.469 18.519 19.000 -0.019 0.000 0.809 57 A HN 0.436 nan 8.150 nan 0.000 0.457 58 I N -1.902 118.657 120.570 -0.018 0.000 3.708 58 I HA 0.089 4.259 4.170 -0.000 0.000 0.302 58 I C 2.428 178.539 176.117 -0.011 0.000 1.255 58 I CA 0.633 61.923 61.300 -0.016 0.000 1.362 58 I CB -0.019 37.967 38.000 -0.024 0.000 1.100 58 I HN 0.226 nan 8.210 nan 0.000 0.434 59 A N 1.030 123.845 122.820 -0.007 0.000 2.168 59 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 59 A C 2.042 179.627 177.584 0.002 0.000 1.152 59 A CA 0.908 52.944 52.037 -0.002 0.000 0.716 59 A CB -0.273 18.731 19.000 0.007 0.000 0.794 59 A HN 0.316 nan 8.150 nan 0.000 0.465 60 E N 0.402 120.602 120.200 0.001 0.000 1.992 60 E HA -0.206 4.144 4.350 -0.000 0.000 0.202 60 E C 1.550 178.154 176.600 0.005 0.000 1.007 60 E CA 1.103 57.505 56.400 0.003 0.000 0.857 60 E CB -0.651 29.049 29.700 0.000 0.000 0.796 60 E HN 0.558 nan 8.360 nan 0.000 0.486 61 Q N 0.270 120.071 119.800 0.003 0.000 2.500 61 Q HA 0.012 4.352 4.340 -0.000 0.000 0.213 61 Q C 0.598 176.603 176.000 0.008 0.000 0.974 61 Q CA 0.155 55.961 55.803 0.004 0.000 0.918 61 Q CB -0.172 28.567 28.738 0.001 0.000 0.980 61 Q HN 0.201 nan 8.270 nan 0.000 0.505 62 L N 2.634 123.860 121.223 0.006 0.000 2.600 62 L HA -0.025 4.315 4.340 -0.000 0.000 0.278 62 L C 1.653 178.542 176.870 0.031 0.000 1.139 62 L CA 0.596 55.441 54.840 0.008 0.000 0.933 62 L CB 0.407 42.459 42.059 -0.011 0.000 1.266 62 L HN 0.188 nan 8.230 nan 0.000 0.471 63 K N 4.729 125.157 120.400 0.046 0.000 2.103 63 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 63 K C -0.458 176.240 176.600 0.162 0.000 1.048 63 K CA 1.403 57.735 56.287 0.075 0.000 0.930 63 K CB 0.275 32.813 32.500 0.064 0.000 0.716 63 K HN 0.481 nan 8.250 nan 0.000 0.444 64 Y N -0.113 120.170 120.300 -0.027 0.000 2.393 64 Y HA 0.062 4.612 4.550 -0.000 0.000 0.320 64 Y C -1.041 174.832 175.900 -0.045 0.000 1.241 64 Y CA -1.045 57.031 58.100 -0.040 0.000 1.122 64 Y CB 0.726 39.164 38.460 -0.036 0.000 1.322 64 Y HN 0.132 nan 8.280 nan 0.000 0.441 65 T N 1.466 115.600 114.554 -0.700 0.000 2.932 65 T HA 0.431 4.781 4.350 -0.000 0.000 0.312 65 T C 1.087 175.425 174.700 -0.603 0.000 1.071 65 T CA 0.669 62.431 62.100 -0.562 0.000 1.128 65 T CB 0.689 69.185 68.868 -0.620 0.000 0.984 65 T HN 2.107 nan 8.240 nan 0.000 0.549 66 G N 2.311 110.960 108.800 -0.251 0.000 2.283 66 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.280 66 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.280 66 G C 0.215 175.082 174.900 -0.055 0.000 1.029 66 G CA 0.405 45.422 45.100 -0.139 0.000 0.840 66 G HN 1.130 nan 8.290 nan 0.000 0.505 67 N N 0.133 118.820 118.700 -0.022 0.000 3.209 67 N HA 0.224 4.964 4.740 -0.000 0.000 0.309 67 N C 1.489 177.016 175.510 0.028 0.000 1.384 67 N CA 0.179 53.281 53.050 0.087 0.000 1.173 67 N CB -0.320 38.261 38.487 0.156 0.000 1.460 67 N HN 0.502 nan 8.380 nan 0.000 0.534 68 K N 0.272 120.671 120.400 -0.001 0.000 7.614 68 K HA -0.348 3.972 4.320 -0.000 0.000 0.367 68 K C 0.794 177.375 176.600 -0.031 0.000 0.578 68 K CA 2.797 59.067 56.287 -0.029 0.000 1.269 68 K CB -1.147 31.336 32.500 -0.029 0.000 0.795 68 K HN 0.570 nan 8.250 nan 0.000 0.991 69 D N 0.509 120.896 120.400 -0.022 0.000 2.315 69 D HA -0.106 4.534 4.640 -0.000 0.000 0.211 69 D C 1.509 177.799 176.300 -0.017 0.000 0.977 69 D CA 1.457 55.444 54.000 -0.022 0.000 0.894 69 D CB -0.065 40.726 40.800 -0.015 0.000 0.910 69 D HN 0.490 nan 8.370 nan 0.000 0.490 70 A N 1.418 124.231 122.820 -0.011 0.000 1.828 70 A HA 0.105 4.425 4.320 -0.000 0.000 0.215 70 A C 2.526 180.097 177.584 -0.021 0.000 1.203 70 A CA 2.052 54.080 52.037 -0.015 0.000 0.614 70 A CB -1.396 17.589 19.000 -0.025 0.000 0.844 70 A HN 0.325 nan 8.150 nan 0.000 0.445 71 A N -0.237 122.569 122.820 -0.025 0.000 1.997 71 A HA 0.033 4.353 4.320 -0.000 0.000 0.221 71 A C 2.467 180.042 177.584 -0.014 0.000 1.172 71 A CA 2.514 54.543 52.037 -0.013 0.000 0.645 71 A CB -1.165 17.824 19.000 -0.019 0.000 0.813 71 A HN 1.242 nan 8.150 nan 0.000 0.454 72 A N -0.007 122.797 122.820 -0.027 0.000 1.869 72 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 72 A C 2.585 180.156 177.584 -0.021 0.000 1.203 72 A CA 2.858 54.876 52.037 -0.032 0.000 0.638 72 A CB -1.327 17.650 19.000 -0.037 0.000 0.831 72 A HN 1.282 nan 8.150 nan 0.000 0.450 73 A N -0.766 122.044 122.820 -0.017 0.000 1.908 73 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 73 A C 2.174 179.754 177.584 -0.006 0.000 1.181 73 A CA 1.951 53.981 52.037 -0.012 0.000 0.627 73 A CB -1.122 17.871 19.000 -0.011 0.000 0.818 73 A HN 0.616 nan 8.150 nan 0.000 0.445 74 V N -0.187 119.725 119.914 -0.004 0.000 2.568 74 V HA -0.198 3.922 4.120 -0.000 0.000 0.253 74 V C 2.543 178.647 176.094 0.016 0.000 1.072 74 V CA 1.850 64.152 62.300 0.004 0.000 1.084 74 V CB -1.434 30.396 31.823 0.012 0.000 0.676 74 V HN 0.623 nan 8.190 nan 0.000 0.469 75 G N -0.584 108.223 108.800 0.012 0.000 2.447 75 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.211 75 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.211 75 G C 1.565 176.474 174.900 0.015 0.000 1.184 75 G CA 0.543 45.654 45.100 0.018 0.000 0.813 75 G HN 0.422 nan 8.290 nan 0.000 0.540 76 K N 0.993 121.393 120.400 0.000 0.000 2.218 76 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 76 K C 2.524 179.128 176.600 0.007 0.000 1.046 76 K CA 1.314 57.601 56.287 -0.001 0.000 0.933 76 K CB -0.286 32.207 32.500 -0.011 0.000 0.728 76 K HN 0.202 nan 8.250 nan 0.000 0.454 77 A N 1.086 123.910 122.820 0.007 0.000 1.828 77 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 77 A C 2.274 179.867 177.584 0.015 0.000 1.203 77 A CA 2.226 54.267 52.037 0.006 0.000 0.614 77 A CB -1.089 17.912 19.000 0.000 0.000 0.844 77 A HN 0.179 nan 8.150 nan 0.000 0.445 78 V N -0.654 119.274 119.914 0.023 0.000 2.370 78 V HA -0.273 3.847 4.120 -0.000 0.000 0.252 78 V C 2.725 178.844 176.094 0.041 0.000 1.068 78 V CA 2.093 64.413 62.300 0.034 0.000 1.061 78 V CB -2.179 29.675 31.823 0.052 0.000 0.656 78 V HN 0.654 nan 8.190 nan 0.000 0.455 79 A N 2.086 124.934 122.820 0.047 0.000 1.849 79 A HA -0.314 4.006 4.320 -0.000 0.000 0.216 79 A C 2.289 179.897 177.584 0.040 0.000 1.225 79 A CA 2.596 54.666 52.037 0.055 0.000 0.653 79 A CB -0.942 18.085 19.000 0.045 0.000 0.844 79 A HN 0.781 nan 8.150 nan 0.000 0.453 80 E N -0.577 119.638 120.200 0.025 0.000 2.209 80 E HA -0.293 4.057 4.350 -0.000 0.000 0.196 80 E C 2.021 178.631 176.600 0.017 0.000 0.993 80 E CA 1.479 57.890 56.400 0.018 0.000 0.819 80 E CB -0.372 29.334 29.700 0.009 0.000 0.745 80 E HN 0.494 nan 8.360 nan 0.000 0.477 81 R N 1.298 121.809 120.500 0.018 0.000 2.105 81 R HA -0.097 4.243 4.340 -0.000 0.000 0.239 81 R C 2.191 178.502 176.300 0.018 0.000 1.135 81 R CA 1.813 57.922 56.100 0.015 0.000 0.967 81 R CB -0.447 29.861 30.300 0.014 0.000 0.861 81 R HN 0.303 nan 8.270 nan 0.000 0.442 82 A N -0.806 122.030 122.820 0.027 0.000 1.997 82 A HA 0.083 4.403 4.320 -0.000 0.000 0.212 82 A C 1.836 179.437 177.584 0.029 0.000 1.178 82 A CA 0.296 52.350 52.037 0.029 0.000 0.698 82 A CB -0.252 18.772 19.000 0.039 0.000 0.842 82 A HN 0.275 nan 8.150 nan 0.000 0.458 83 L N 0.233 121.474 121.223 0.030 0.000 2.131 83 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 83 L C 2.216 179.098 176.870 0.019 0.000 1.092 83 L CA 2.110 56.967 54.840 0.027 0.000 0.759 83 L CB -0.355 41.719 42.059 0.025 0.000 0.903 83 L HN 0.603 nan 8.230 nan 0.000 0.435 84 E N -1.006 119.203 120.200 0.016 0.000 2.107 84 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 84 E C 1.597 178.203 176.600 0.011 0.000 0.982 84 E CA 0.581 56.988 56.400 0.011 0.000 0.809 84 E CB 0.180 29.885 29.700 0.009 0.000 0.756 84 E HN 0.192 nan 8.360 nan 0.000 0.459 85 K N -0.350 120.058 120.400 0.013 0.000 2.555 85 K HA -0.015 4.305 4.320 -0.000 0.000 0.193 85 K C 0.862 177.470 176.600 0.014 0.000 1.032 85 K CA 0.840 57.135 56.287 0.013 0.000 1.004 85 K CB 0.268 32.776 32.500 0.014 0.000 0.804 85 K HN 0.337 nan 8.250 nan 0.000 0.496 86 G N 1.687 110.496 108.800 0.016 0.000 2.171 86 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.238 86 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.238 86 G C -0.143 174.769 174.900 0.021 0.000 1.039 86 G CA -0.265 44.845 45.100 0.017 0.000 0.759 86 G HN 0.140 nan 8.290 nan 0.000 0.501 87 I N 0.138 120.723 120.570 0.026 0.000 2.389 87 I HA 0.653 4.823 4.170 -0.000 0.000 0.288 87 I C 0.230 176.374 176.117 0.046 0.000 0.999 87 I CA -0.811 60.508 61.300 0.032 0.000 1.129 87 I CB 1.525 39.543 38.000 0.031 0.000 1.288 87 I HN 0.245 nan 8.210 nan 0.000 0.444 88 K N 3.816 124.247 120.400 0.052 0.000 2.522 88 K HA 0.410 4.730 4.320 -0.000 0.000 0.275 88 K C -1.641 175.012 176.600 0.088 0.000 1.006 88 K CA -0.536 55.795 56.287 0.074 0.000 0.890 88 K CB 1.639 34.173 32.500 0.058 0.000 1.475 88 K HN 0.500 nan 8.250 nan 0.000 0.441 89 D N 0.343 120.824 120.400 0.135 0.000 4.201 89 D HA -0.139 4.501 4.640 -0.000 0.000 0.238 89 D C -0.941 175.430 176.300 0.119 0.000 1.070 89 D CA 1.355 55.447 54.000 0.154 0.000 1.208 89 D CB -0.650 40.208 40.800 0.096 0.000 0.825 89 D HN 0.426 nan 8.370 nan 0.000 0.404 90 V N -1.511 118.478 119.914 0.125 0.000 3.206 90 V HA 0.858 4.978 4.120 -0.000 0.000 0.305 90 V C 0.140 176.145 176.094 -0.149 0.000 1.257 90 V CA -1.005 61.287 62.300 -0.014 0.000 1.057 90 V CB 2.444 34.239 31.823 -0.046 0.000 1.075 90 V HN 0.281 nan 8.190 nan 0.000 0.443 91 S N 1.328 116.948 115.700 -0.134 0.000 2.586 91 S HA 0.693 5.163 4.470 -0.000 0.000 0.274 91 S C -0.817 173.658 174.600 -0.207 0.000 1.281 91 S CA -0.146 57.969 58.200 -0.143 0.000 1.035 91 S CB 1.046 64.207 63.200 -0.064 0.000 0.962 91 S HN 0.892 nan 8.310 nan 0.000 0.512 92 F N 3.056 122.777 119.950 -0.381 0.000 2.361 92 F HA 0.319 4.846 4.527 -0.000 0.000 0.364 92 F C -0.297 175.442 175.800 -0.101 0.000 1.117 92 F CA -1.739 56.076 58.000 -0.308 0.000 1.071 92 F CB 0.629 39.443 39.000 -0.310 0.000 1.188 92 F HN 0.474 nan 8.300 nan 0.000 0.464 93 D N 6.039 126.134 120.400 -0.509 0.000 2.374 93 D HA 0.087 4.727 4.640 -0.000 0.000 0.240 93 D C 1.443 177.315 176.300 -0.715 0.000 1.229 93 D CA -0.248 53.482 54.000 -0.449 0.000 0.895 93 D CB 0.627 41.294 40.800 -0.222 0.000 1.046 93 D HN 0.777 nan 8.370 nan 0.000 0.498 94 R N 1.723 121.862 120.500 -0.603 0.000 2.249 94 R HA -0.074 4.266 4.340 -0.000 0.000 0.230 94 R C 0.381 176.630 176.300 -0.085 0.000 1.121 94 R CA 0.460 56.337 56.100 -0.371 0.000 0.997 94 R CB -0.408 29.863 30.300 -0.049 0.000 0.867 94 R HN 0.230 nan 8.270 nan 0.000 0.465 95 S N 0.362 115.990 115.700 -0.120 0.000 3.572 95 S HA -0.106 4.364 4.470 -0.000 0.000 0.394 95 S C 1.028 175.520 174.600 -0.181 0.000 0.923 95 S CA 0.710 58.869 58.200 -0.069 0.000 1.291 95 S CB -1.684 61.549 63.200 0.054 0.000 0.914 95 S HN 1.004 nan 8.310 nan 0.000 0.545 96 G N -0.365 108.328 108.800 -0.179 0.000 2.238 96 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.270 96 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.270 96 G C 0.023 174.752 174.900 -0.284 0.000 0.977 96 G CA 0.769 45.714 45.100 -0.257 0.000 0.639 96 G HN 0.686 nan 8.290 nan 0.000 0.544 97 F N 1.045 120.968 119.950 -0.044 0.000 2.410 97 F HA 0.473 5.000 4.527 -0.000 0.000 0.348 97 F C 0.930 176.764 175.800 0.056 0.000 1.106 97 F CA -0.902 57.094 58.000 -0.007 0.000 1.163 97 F CB 1.162 40.154 39.000 -0.014 0.000 1.129 97 F HN -0.077 nan 8.300 nan 0.000 0.516 98 Q N 3.667 123.630 119.800 0.273 0.000 2.276 98 Q HA -0.088 4.252 4.340 -0.000 0.000 0.267 98 Q C -0.729 175.456 176.000 0.309 0.000 1.135 98 Q CA -0.129 55.812 55.803 0.229 0.000 0.910 98 Q CB -0.132 28.694 28.738 0.146 0.000 1.271 98 Q HN 0.642 nan 8.270 nan 0.000 0.417 99 Y N 6.219 126.641 120.300 0.203 0.000 2.601 99 Y HA -0.143 4.407 4.550 -0.000 0.000 0.349 99 Y C 0.817 176.864 175.900 0.245 0.000 1.274 99 Y CA 1.204 59.445 58.100 0.235 0.000 1.863 99 Y CB -0.324 38.275 38.460 0.232 0.000 1.629 99 Y HN 0.683 nan 8.280 nan 0.000 0.439 100 H N 1.184 120.210 119.070 -0.074 0.000 2.721 100 H HA 0.172 4.728 4.556 0.000 0.000 0.184 100 H C 0.898 176.164 175.328 -0.103 0.000 0.894 100 H CA 0.820 56.821 56.048 -0.078 0.000 0.856 100 H CB -0.095 29.683 29.762 0.027 0.000 0.988 100 H HN 0.621 nan 8.280 nan 0.000 0.520 101 G N 1.524 110.171 108.800 -0.255 0.000 3.286 101 G HA2 0.161 4.121 3.960 -0.000 0.000 0.173 101 G HA3 0.161 4.121 3.960 -0.000 0.000 0.173 101 G C 1.093 175.871 174.900 -0.204 0.000 1.704 101 G CA -0.175 44.735 45.100 -0.316 0.000 1.041 101 G HN 0.194 nan 8.290 nan 0.000 0.561 102 R N -0.464 119.963 120.500 -0.122 0.000 2.105 102 R HA -0.099 4.241 4.340 -0.000 0.000 0.239 102 R C 2.513 178.759 176.300 -0.089 0.000 1.135 102 R CA 1.252 57.289 56.100 -0.104 0.000 0.967 102 R CB -0.817 29.428 30.300 -0.092 0.000 0.861 102 R HN 0.252 nan 8.270 nan 0.000 0.442 103 V N 1.227 121.101 119.914 -0.067 0.000 2.407 103 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 103 V C 2.596 178.678 176.094 -0.020 0.000 1.055 103 V CA 1.558 63.897 62.300 0.066 0.000 1.049 103 V CB -0.561 31.360 31.823 0.162 0.000 0.662 103 V HN 0.283 nan 8.190 nan 0.000 0.455 104 Q N 0.315 119.946 119.800 -0.281 0.000 2.050 104 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 104 Q C 1.453 177.242 176.000 -0.352 0.000 0.980 104 Q CA 1.657 57.064 55.803 -0.659 0.000 0.840 104 Q CB -0.340 28.040 28.738 -0.598 0.000 0.898 104 Q HN 0.665 nan 8.270 nan 0.000 0.424 105 A N -0.110 122.578 122.820 -0.221 0.000 2.292 105 A HA 0.301 4.621 4.320 -0.000 0.000 0.265 105 A C 1.318 178.836 177.584 -0.109 0.000 1.133 105 A CA 0.416 52.366 52.037 -0.145 0.000 0.807 105 A CB -0.013 18.919 19.000 -0.114 0.000 1.102 105 A HN 0.659 nan 8.150 nan 0.000 0.502 106 L N -3.119 118.056 121.223 -0.079 0.000 3.888 106 L HA -0.330 4.010 4.340 -0.000 0.000 0.362 106 L C 1.665 178.481 176.870 -0.089 0.000 0.963 106 L CA 3.564 58.372 54.840 -0.054 0.000 2.926 106 L CB -2.132 39.918 42.059 -0.015 0.000 0.851 106 L HN 1.560 nan 8.230 nan 0.000 0.728 107 A N 1.064 123.778 122.820 -0.177 0.000 1.824 107 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 107 A C 1.856 179.365 177.584 -0.124 0.000 1.209 107 A CA 2.469 54.315 52.037 -0.318 0.000 0.614 107 A CB -1.295 17.417 19.000 -0.480 0.000 0.852 107 A HN 0.919 nan 8.150 nan 0.000 0.447 108 D N 0.450 120.779 120.400 -0.118 0.000 2.178 108 D HA -0.007 4.633 4.640 -0.000 0.000 0.201 108 D C 1.636 177.858 176.300 -0.129 0.000 0.980 108 D CA 1.433 55.344 54.000 -0.148 0.000 0.842 108 D CB -0.780 39.967 40.800 -0.089 0.000 0.948 108 D HN 0.415 nan 8.370 nan 0.000 0.472 109 A N 0.263 123.026 122.820 -0.095 0.000 2.172 109 A HA 0.282 4.602 4.320 -0.000 0.000 0.216 109 A C 2.209 179.761 177.584 -0.052 0.000 1.154 109 A CA 1.493 53.489 52.037 -0.068 0.000 0.701 109 A CB -0.404 18.562 19.000 -0.056 0.000 0.789 109 A HN 0.388 nan 8.150 nan 0.000 0.465 110 A N -1.427 121.364 122.820 -0.047 0.000 2.343 110 A HA 0.341 4.661 4.320 -0.000 0.000 0.223 110 A C 1.903 179.473 177.584 -0.022 0.000 1.214 110 A CA 0.640 52.679 52.037 0.004 0.000 0.900 110 A CB -0.085 18.955 19.000 0.066 0.000 0.942 110 A HN 0.448 nan 8.150 nan 0.000 0.507 111 R N 0.681 121.082 120.500 -0.165 0.000 2.055 111 R HA -0.044 4.296 4.340 -0.000 0.000 0.221 111 R C 2.013 178.190 176.300 -0.205 0.000 1.154 111 R CA 1.243 57.130 56.100 -0.356 0.000 0.975 111 R CB -0.169 29.726 30.300 -0.675 0.000 0.869 111 R HN 0.410 nan 8.270 nan 0.000 0.437 112 E N 0.790 120.895 120.200 -0.159 0.000 2.472 112 E HA -0.102 4.248 4.350 -0.000 0.000 0.200 112 E C 0.150 176.709 176.600 -0.069 0.000 1.046 112 E CA 1.199 57.537 56.400 -0.104 0.000 0.871 112 E CB 0.196 29.845 29.700 -0.085 0.000 0.806 112 E HN 0.354 nan 8.360 nan 0.000 0.533 113 A N 0.061 122.844 122.820 -0.062 0.000 2.708 113 A HA 0.629 4.949 4.320 -0.000 0.000 0.293 113 A C 1.079 178.652 177.584 -0.018 0.000 1.303 113 A CA 0.296 52.313 52.037 -0.034 0.000 0.949 113 A CB -0.175 18.810 19.000 -0.025 0.000 1.121 113 A HN 0.458 nan 8.150 nan 0.000 0.542 114 G N -0.503 108.282 108.800 -0.025 0.000 1.929 114 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.219 114 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.219 114 G C -0.081 174.823 174.900 0.007 0.000 2.200 114 G CA -0.321 44.777 45.100 -0.003 0.000 1.552 114 G HN 0.325 nan 8.290 nan 0.000 0.498 115 L N 1.547 122.801 121.223 0.051 0.000 2.613 115 L HA 0.236 4.576 4.340 -0.000 0.000 0.304 115 L C 0.634 177.525 176.870 0.034 0.000 1.266 115 L CA 1.201 56.121 54.840 0.134 0.000 0.868 115 L CB 0.607 42.871 42.059 0.341 0.000 1.111 115 L HN 0.751 nan 8.230 nan 0.000 0.515 116 Q N 3.484 123.365 119.800 0.134 0.000 2.327 116 Q HA 0.640 4.980 4.340 -0.000 0.000 0.270 116 Q C -1.001 175.119 176.000 0.199 0.000 1.022 116 Q CA -0.329 55.492 55.803 0.030 0.000 0.773 116 Q CB 1.285 30.049 28.738 0.042 0.000 1.251 116 Q HN 0.354 nan 8.270 nan 0.000 0.457 117 F N 0.000 119.955 119.950 0.008 0.000 2.286 117 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 117 F CA 0.000 58.010 58.000 0.016 0.000 1.383 117 F CB 0.000 39.021 39.000 0.035 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574