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 3fhm_1_B DATA FIRST_RESID 3 DATA SEQUENCE TFVKDLLDRK GRDVVTVGPD VSIGEAAGTL HAHKIGAVVV TDADGVVLGI DATA SEQUENCE FTERDLVKAV AGQGAASLQQ SVSVAMTKNV VRCQHNSTTD QLMEIMTGGR DATA SEQUENCE FRHVPVEENG RLAGIISIGD VVKARI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.429 174.700 -0.452 0.000 1.109 3 T CA 0.000 61.906 62.100 -0.324 0.000 1.349 3 T CB 0.000 68.597 68.868 -0.452 0.000 0.612 4 F N 1.067 121.019 119.950 0.002 0.000 2.483 4 F HA 0.709 5.236 4.527 0.001 0.000 0.329 4 F C 1.664 177.459 175.800 -0.009 0.000 1.064 4 F CA -1.200 56.802 58.000 0.004 0.000 0.986 4 F CB 1.196 40.207 39.000 0.018 0.000 1.218 4 F HN -0.250 nan 8.300 nan 0.000 0.484 5 V N 1.290 121.327 119.914 0.204 0.000 2.343 5 V HA -0.238 3.883 4.120 0.001 0.000 0.247 5 V C 2.517 178.619 176.094 0.014 0.000 1.051 5 V CA 1.715 64.051 62.300 0.059 0.000 1.036 5 V CB -0.469 31.360 31.823 0.009 0.000 0.654 5 V HN 0.731 nan 8.190 nan 0.000 0.451 6 K N 0.122 120.556 120.400 0.057 0.000 2.113 6 K HA -0.250 4.070 4.320 0.001 0.000 0.208 6 K C 1.723 178.369 176.600 0.078 0.000 1.047 6 K CA 2.042 58.366 56.287 0.061 0.000 0.928 6 K CB -0.369 32.224 32.500 0.156 0.000 0.716 6 K HN 0.532 nan 8.250 nan 0.000 0.446 7 D N 0.585 121.058 120.400 0.122 0.000 2.234 7 D HA -0.086 4.555 4.640 0.001 0.000 0.205 7 D C 2.093 178.423 176.300 0.051 0.000 0.962 7 D CA 0.421 54.478 54.000 0.094 0.000 0.855 7 D CB -0.022 40.854 40.800 0.127 0.000 0.951 7 D HN 0.215 nan 8.370 nan 0.000 0.500 8 L N 0.550 121.795 121.223 0.038 0.000 2.046 8 L HA -0.141 4.200 4.340 0.001 0.000 0.208 8 L C 2.530 179.403 176.870 0.004 0.000 1.077 8 L CA 0.793 55.641 54.840 0.013 0.000 0.747 8 L CB -0.246 41.815 42.059 0.003 0.000 0.896 8 L HN 0.021 nan 8.230 nan 0.000 0.432 9 L N -0.905 120.314 121.223 -0.006 0.000 2.093 9 L HA -0.208 4.133 4.340 0.001 0.000 0.208 9 L C 2.133 179.008 176.870 0.007 0.000 1.085 9 L CA 0.888 55.721 54.840 -0.013 0.000 0.755 9 L CB -0.671 41.363 42.059 -0.043 0.000 0.904 9 L HN 0.256 nan 8.230 nan 0.000 0.435 10 D N 0.203 120.615 120.400 0.020 0.000 2.182 10 D HA -0.155 4.486 4.640 0.001 0.000 0.201 10 D C 2.366 178.677 176.300 0.017 0.000 0.986 10 D CA 1.180 55.195 54.000 0.025 0.000 0.847 10 D CB 0.033 40.853 40.800 0.034 0.000 0.942 10 D HN 0.264 nan 8.370 nan 0.000 0.467 11 R N -0.065 120.443 120.500 0.014 0.000 2.080 11 R HA -0.016 4.325 4.340 0.001 0.000 0.222 11 R C 2.202 178.505 176.300 0.005 0.000 1.107 11 R CA 1.168 57.274 56.100 0.010 0.000 0.980 11 R CB 0.108 30.414 30.300 0.010 0.000 0.879 11 R HN 0.137 nan 8.270 nan 0.000 0.439 12 K N -0.819 119.583 120.400 0.003 0.000 2.202 12 K HA 0.217 4.538 4.320 0.001 0.000 0.201 12 K C 0.374 176.971 176.600 -0.004 0.000 1.051 12 K CA 0.984 57.270 56.287 -0.001 0.000 0.977 12 K CB 0.691 33.191 32.500 -0.001 0.000 0.792 12 K HN 0.154 nan 8.250 nan 0.000 0.469 13 G N -0.028 108.770 108.800 -0.003 0.000 2.375 13 G HA2 -0.047 3.914 3.960 0.001 0.000 0.663 13 G HA3 -0.047 3.914 3.960 0.001 0.000 0.663 13 G C -0.801 174.096 174.900 -0.005 0.000 1.391 13 G CA -0.330 44.767 45.100 -0.005 0.000 0.949 13 G HN 0.143 nan 8.290 nan 0.000 0.646 14 R N -0.292 120.208 120.500 -0.001 0.000 2.265 14 R HA 0.197 4.538 4.340 0.001 0.000 0.194 14 R C 0.636 176.936 176.300 0.001 0.000 0.931 14 R CA 0.404 56.508 56.100 0.005 0.000 1.032 14 R CB 0.116 30.428 30.300 0.021 0.000 0.980 14 R HN 0.554 nan 8.270 nan 0.000 0.497 15 D N 0.045 120.439 120.400 -0.009 0.000 2.414 15 D HA 0.077 4.718 4.640 0.001 0.000 0.242 15 D C -0.737 175.552 176.300 -0.018 0.000 1.129 15 D CA 0.342 54.331 54.000 -0.017 0.000 0.885 15 D CB 1.515 42.294 40.800 -0.035 0.000 1.198 15 D HN -0.175 nan 8.370 nan 0.000 0.437 16 V N 2.570 122.477 119.914 -0.012 0.000 2.540 16 V HA 0.227 4.348 4.120 0.001 0.000 0.302 16 V C 0.283 176.374 176.094 -0.004 0.000 1.035 16 V CA -0.977 61.319 62.300 -0.006 0.000 0.873 16 V CB 1.973 33.799 31.823 0.005 0.000 0.992 16 V HN 0.218 nan 8.190 nan 0.000 0.428 17 V N 4.666 124.581 119.914 0.002 0.000 2.461 17 V HA 0.517 4.638 4.120 0.001 0.000 0.275 17 V C 0.625 176.749 176.094 0.050 0.000 1.047 17 V CA 0.095 62.422 62.300 0.045 0.000 0.955 17 V CB 1.243 33.133 31.823 0.113 0.000 0.988 17 V HN 1.113 nan 8.190 nan 0.000 0.471 18 T N 2.151 116.734 114.554 0.048 0.000 2.916 18 T HA 0.857 5.208 4.350 0.001 0.000 0.292 18 T C -0.628 174.085 174.700 0.022 0.000 1.055 18 T CA -0.734 61.383 62.100 0.029 0.000 1.009 18 T CB 1.971 70.849 68.868 0.017 0.000 1.118 18 T HN 0.784 nan 8.240 nan 0.000 0.497 19 V N -1.396 118.520 119.914 0.003 0.000 2.962 19 V HA 0.977 5.097 4.120 0.001 0.000 0.313 19 V C 0.506 176.584 176.094 -0.027 0.000 1.099 19 V CA -0.772 61.517 62.300 -0.018 0.000 0.971 19 V CB 1.291 33.089 31.823 -0.041 0.000 1.028 19 V HN 1.333 nan 8.190 nan 0.000 0.430 20 G N 1.681 110.462 108.800 -0.031 0.000 2.634 20 G HA2 0.521 4.482 3.960 0.001 0.000 0.255 20 G HA3 0.521 4.482 3.960 0.001 0.000 0.255 20 G C -1.238 173.634 174.900 -0.048 0.000 1.205 20 G CA -0.713 44.367 45.100 -0.032 0.000 0.884 20 G HN 0.747 nan 8.290 nan 0.000 0.549 21 P HA 0.055 nan 4.420 nan 0.000 0.236 21 P C 0.141 177.407 177.300 -0.058 0.000 1.177 21 P CA 0.701 63.771 63.100 -0.050 0.000 0.773 21 P CB 0.573 32.253 31.700 -0.033 0.000 0.878 22 D N -0.624 119.745 120.400 -0.052 0.000 2.366 22 D HA 0.027 4.668 4.640 0.001 0.000 0.205 22 D C 0.727 176.990 176.300 -0.061 0.000 1.022 22 D CA -0.095 53.876 54.000 -0.050 0.000 0.868 22 D CB -0.285 40.494 40.800 -0.036 0.000 0.953 22 D HN -0.061 nan 8.370 nan 0.000 0.514 23 V N 2.320 122.191 119.914 -0.072 0.000 2.790 23 V HA -0.096 4.025 4.120 0.001 0.000 0.304 23 V C 1.018 177.041 176.094 -0.118 0.000 1.142 23 V CA 0.306 62.553 62.300 -0.089 0.000 1.282 23 V CB 0.392 32.155 31.823 -0.099 0.000 0.877 23 V HN 0.272 nan 8.190 nan 0.000 0.504 24 S N 5.672 121.308 115.700 -0.106 0.000 2.652 24 S HA 0.416 4.887 4.470 0.001 0.000 0.270 24 S C 1.091 175.589 174.600 -0.169 0.000 1.243 24 S CA -0.684 57.448 58.200 -0.113 0.000 0.999 24 S CB 0.970 64.127 63.200 -0.072 0.000 0.973 24 S HN 0.484 nan 8.310 nan 0.000 0.544 25 I N 1.576 122.039 120.570 -0.179 0.000 2.151 25 I HA -0.150 4.021 4.170 0.001 0.000 0.243 25 I C 2.746 178.804 176.117 -0.099 0.000 1.080 25 I CA 1.673 62.843 61.300 -0.216 0.000 1.339 25 I CB -1.243 36.708 38.000 -0.082 0.000 1.039 25 I HN 0.935 nan 8.210 nan 0.000 0.409 26 G N 0.462 109.232 108.800 -0.049 0.000 2.475 26 G HA2 -0.235 3.725 3.960 0.001 0.000 0.220 26 G HA3 -0.235 3.725 3.960 0.001 0.000 0.220 26 G C 1.509 176.391 174.900 -0.029 0.000 1.125 26 G CA 0.819 45.907 45.100 -0.021 0.000 0.755 26 G HN 0.501 nan 8.290 nan 0.000 0.565 27 E N 0.343 120.508 120.200 -0.058 0.000 2.140 27 E HA 0.207 4.557 4.350 0.001 0.000 0.191 27 E C 2.911 179.473 176.600 -0.063 0.000 0.973 27 E CA 0.370 56.737 56.400 -0.055 0.000 0.829 27 E CB -0.109 29.554 29.700 -0.062 0.000 0.781 27 E HN 0.360 nan 8.360 nan 0.000 0.466 28 A N 2.069 124.817 122.820 -0.119 0.000 1.917 28 A HA -0.205 4.116 4.320 0.001 0.000 0.219 28 A C 2.460 180.057 177.584 0.021 0.000 1.182 28 A CA 1.940 53.904 52.037 -0.121 0.000 0.633 28 A CB -0.744 18.020 19.000 -0.394 0.000 0.819 28 A HN 0.289 nan 8.150 nan 0.000 0.448 29 A N -0.657 122.200 122.820 0.062 0.000 1.933 29 A HA 0.120 4.441 4.320 0.001 0.000 0.218 29 A C 2.404 180.035 177.584 0.078 0.000 1.175 29 A CA 1.915 54.022 52.037 0.117 0.000 0.628 29 A CB -1.352 17.714 19.000 0.110 0.000 0.814 29 A HN 0.781 nan 8.150 nan 0.000 0.444 30 G N -1.041 107.781 108.800 0.037 0.000 2.422 30 G HA2 -0.149 3.812 3.960 0.001 0.000 0.218 30 G HA3 -0.149 3.812 3.960 0.001 0.000 0.218 30 G C 1.552 176.467 174.900 0.025 0.000 1.146 30 G CA 1.644 46.765 45.100 0.035 0.000 0.769 30 G HN 0.443 nan 8.290 nan 0.000 0.547 31 T N 1.549 116.099 114.554 -0.007 0.000 2.737 31 T HA -0.022 4.328 4.350 0.001 0.000 0.265 31 T C 2.426 177.110 174.700 -0.027 0.000 1.038 31 T CA 0.847 62.912 62.100 -0.059 0.000 1.144 31 T CB -0.245 68.600 68.868 -0.037 0.000 0.866 31 T HN 0.155 nan 8.240 nan 0.000 0.434 32 L N 0.427 121.683 121.223 0.055 0.000 2.043 32 L HA -0.221 4.120 4.340 0.001 0.000 0.212 32 L C 2.716 179.641 176.870 0.092 0.000 1.075 32 L CA 1.772 56.665 54.840 0.089 0.000 0.752 32 L CB -0.728 41.402 42.059 0.119 0.000 0.891 32 L HN 0.474 nan 8.230 nan 0.000 0.432 33 H N 0.003 119.078 119.070 0.009 0.000 2.372 33 H HA -0.063 4.494 4.556 0.001 0.000 0.301 33 H C 2.141 177.467 175.328 -0.002 0.000 1.065 33 H CA 1.302 57.355 56.048 0.009 0.000 1.364 33 H CB 0.401 30.167 29.762 0.007 0.000 1.406 33 H HN 0.304 nan 8.280 nan 0.000 0.521 34 A N 0.669 123.423 122.820 -0.110 0.000 1.930 34 A HA -0.167 4.154 4.320 0.001 0.000 0.217 34 A C 1.755 179.270 177.584 -0.116 0.000 1.175 34 A CA 1.353 53.283 52.037 -0.178 0.000 0.627 34 A CB -0.572 18.323 19.000 -0.175 0.000 0.815 34 A HN 0.486 nan 8.150 nan 0.000 0.443 35 H N -0.360 118.678 119.070 -0.053 0.000 2.539 35 H HA 0.140 4.697 4.556 0.001 0.000 0.267 35 H C -0.084 175.217 175.328 -0.045 0.000 0.982 35 H CA 0.426 56.451 56.048 -0.039 0.000 1.146 35 H CB 0.019 29.773 29.762 -0.012 0.000 1.382 35 H HN 0.425 nan 8.280 nan 0.000 0.577 36 K N 0.767 121.182 120.400 0.026 0.000 3.451 36 K HA -0.159 4.162 4.320 0.001 0.000 0.273 36 K C 0.110 176.740 176.600 0.051 0.000 0.944 36 K CA 0.704 56.992 56.287 0.001 0.000 0.734 36 K CB -1.904 30.577 32.500 -0.032 0.000 1.437 36 K HN 0.526 nan 8.250 nan 0.000 0.454 37 I N -4.540 116.075 120.570 0.075 0.000 3.145 37 I HA 0.582 4.753 4.170 0.001 0.000 0.313 37 I C 0.834 176.997 176.117 0.078 0.000 1.122 37 I CA -0.583 60.767 61.300 0.084 0.000 0.987 37 I CB 2.131 40.181 38.000 0.083 0.000 1.236 37 I HN 0.008 nan 8.210 nan 0.000 0.453 38 G N 1.534 110.387 108.800 0.088 0.000 3.020 38 G HA2 0.651 4.612 3.960 0.001 0.000 0.217 38 G HA3 0.651 4.612 3.960 0.001 0.000 0.217 38 G C 0.225 175.055 174.900 -0.116 0.000 1.144 38 G CA 0.514 45.649 45.100 0.059 0.000 0.760 38 G HN 1.027 nan 8.290 nan 0.000 0.548 39 A N -1.011 121.663 122.820 -0.242 0.000 2.594 39 A HA 0.790 5.111 4.320 0.001 0.000 0.291 39 A C -1.885 175.626 177.584 -0.122 0.000 1.105 39 A CA -0.610 51.225 52.037 -0.337 0.000 0.694 39 A CB 2.159 20.622 19.000 -0.895 0.000 1.291 39 A HN 0.609 nan 8.150 nan 0.000 0.410 40 V N 0.956 120.846 119.914 -0.041 0.000 2.752 40 V HA 0.434 4.554 4.120 0.001 0.000 0.302 40 V C -1.083 175.027 176.094 0.027 0.000 1.133 40 V CA -0.414 61.903 62.300 0.028 0.000 0.919 40 V CB 2.037 33.914 31.823 0.090 0.000 1.026 40 V HN 0.910 nan 8.190 nan 0.000 0.429 41 V N 6.700 126.622 119.914 0.012 0.000 2.461 41 V HA 0.346 4.467 4.120 0.001 0.000 0.275 41 V C 0.135 176.235 176.094 0.010 0.000 1.047 41 V CA -0.442 61.863 62.300 0.008 0.000 0.955 41 V CB 1.563 33.387 31.823 0.001 0.000 0.988 41 V HN 0.586 nan 8.190 nan 0.000 0.471 42 V N 5.578 125.498 119.914 0.010 0.000 2.368 42 V HA 0.391 4.512 4.120 0.001 0.000 0.266 42 V C 0.614 176.705 176.094 -0.005 0.000 1.045 42 V CA -0.099 62.200 62.300 -0.002 0.000 0.899 42 V CB 0.956 32.778 31.823 -0.003 0.000 1.006 42 V HN 1.086 nan 8.190 nan 0.000 0.470 43 T N 0.746 115.296 114.554 -0.007 0.000 2.942 43 T HA 0.665 5.015 4.350 0.001 0.000 0.289 43 T C -0.563 174.132 174.700 -0.008 0.000 1.044 43 T CA -0.952 61.144 62.100 -0.005 0.000 1.023 43 T CB 2.088 70.956 68.868 -0.002 0.000 1.123 43 T HN 0.615 nan 8.240 nan 0.000 0.512 44 D N 0.466 120.862 120.400 -0.007 0.000 2.423 44 D HA 0.492 5.133 4.640 0.001 0.000 0.255 44 D C 1.708 178.004 176.300 -0.006 0.000 1.174 44 D CA -0.400 53.596 54.000 -0.007 0.000 1.008 44 D CB 0.263 41.059 40.800 -0.006 0.000 1.101 44 D HN 0.662 nan 8.370 nan 0.000 0.516 45 A N -0.031 122.785 122.820 -0.006 0.000 1.971 45 A HA -0.269 4.052 4.320 0.001 0.000 0.222 45 A C 1.709 179.291 177.584 -0.003 0.000 1.182 45 A CA 2.140 54.174 52.037 -0.005 0.000 0.649 45 A CB -0.731 18.265 19.000 -0.005 0.000 0.818 45 A HN 0.615 nan 8.150 nan 0.000 0.458 46 D N -2.848 117.551 120.400 -0.003 0.000 2.333 46 D HA 0.260 4.901 4.640 0.001 0.000 0.208 46 D C 1.440 177.740 176.300 -0.000 0.000 0.984 46 D CA 1.336 55.335 54.000 -0.001 0.000 0.873 46 D CB 0.435 41.234 40.800 -0.001 0.000 0.935 46 D HN 0.597 nan 8.370 nan 0.000 0.521 47 G N -0.323 108.477 108.800 -0.000 0.000 2.211 47 G HA2 -0.225 3.736 3.960 0.001 0.000 0.201 47 G HA3 -0.225 3.736 3.960 0.001 0.000 0.201 47 G C 0.329 175.230 174.900 0.002 0.000 0.997 47 G CA 0.120 45.221 45.100 0.002 0.000 0.652 47 G HN 0.217 nan 8.290 nan 0.000 0.500 48 V N 1.703 121.617 119.914 0.000 0.000 2.686 48 V HA 0.425 4.546 4.120 0.001 0.000 0.295 48 V C 1.263 177.356 176.094 -0.001 0.000 1.055 48 V CA -0.429 61.871 62.300 0.000 0.000 1.050 48 V CB 1.794 33.617 31.823 -0.000 0.000 0.984 48 V HN 0.244 nan 8.190 nan 0.000 0.482 49 V N 6.478 126.391 119.914 -0.001 0.000 2.439 49 V HA 0.093 4.214 4.120 0.001 0.000 0.271 49 V C 0.971 177.062 176.094 -0.005 0.000 1.040 49 V CA 0.324 62.622 62.300 -0.003 0.000 1.002 49 V CB 0.644 32.464 31.823 -0.005 0.000 1.000 49 V HN 0.711 nan 8.190 nan 0.000 0.477 50 L N 3.982 125.202 121.223 -0.005 0.000 2.357 50 L HA 0.476 4.817 4.340 0.001 0.000 0.211 50 L C 1.089 177.957 176.870 -0.003 0.000 1.075 50 L CA 0.924 55.761 54.840 -0.004 0.000 0.830 50 L CB 0.338 42.394 42.059 -0.005 0.000 0.996 50 L HN 0.827 nan 8.230 nan 0.000 0.467 51 G N -0.574 108.225 108.800 -0.002 0.000 2.430 51 G HA2 0.380 4.340 3.960 0.001 0.000 0.300 51 G HA3 0.380 4.340 3.960 0.001 0.000 0.300 51 G C -2.129 172.775 174.900 0.007 0.000 1.330 51 G CA -0.449 44.652 45.100 0.002 0.000 0.813 51 G HN -0.138 nan 8.290 nan 0.000 0.487 52 I N -0.170 120.408 120.570 0.012 0.000 2.545 52 I HA 0.804 4.975 4.170 0.001 0.000 0.292 52 I C -1.733 174.439 176.117 0.092 0.000 1.040 52 I CA -1.361 59.950 61.300 0.019 0.000 1.068 52 I CB 1.955 39.924 38.000 -0.051 0.000 1.251 52 I HN 0.539 nan 8.210 nan 0.000 0.424 53 F N 7.174 127.085 119.950 -0.065 0.000 2.536 53 F HA 0.616 5.144 4.527 0.001 0.000 0.322 53 F C -0.422 175.339 175.800 -0.065 0.000 1.144 53 F CA -0.087 57.884 58.000 -0.049 0.000 0.924 53 F CB 1.610 40.590 39.000 -0.034 0.000 1.181 53 F HN 0.530 nan 8.300 nan 0.000 0.438 54 T N 1.032 115.252 114.554 -0.557 0.000 2.883 54 T HA 0.264 4.615 4.350 0.001 0.000 0.284 54 T C 0.865 175.248 174.700 -0.528 0.000 1.041 54 T CA -0.131 61.729 62.100 -0.400 0.000 1.007 54 T CB 1.481 70.227 68.868 -0.202 0.000 1.220 54 T HN 0.753 nan 8.240 nan 0.000 0.552 55 E N 0.337 120.401 120.200 -0.227 0.000 2.209 55 E HA -0.256 4.095 4.350 0.001 0.000 0.196 55 E C 1.946 178.448 176.600 -0.164 0.000 0.993 55 E CA 0.931 57.240 56.400 -0.151 0.000 0.819 55 E CB -0.195 29.485 29.700 -0.034 0.000 0.745 55 E HN 0.550 nan 8.360 nan 0.000 0.477 56 R N 1.556 121.961 120.500 -0.158 0.000 2.066 56 R HA -0.114 4.227 4.340 0.001 0.000 0.232 56 R C 1.841 178.038 176.300 -0.171 0.000 1.131 56 R CA 2.040 58.070 56.100 -0.117 0.000 0.955 56 R CB -0.356 29.910 30.300 -0.057 0.000 0.851 56 R HN 0.183 nan 8.270 nan 0.000 0.432 57 D N 0.560 120.770 120.400 -0.316 0.000 2.133 57 D HA -0.223 4.418 4.640 0.001 0.000 0.195 57 D C 1.896 178.044 176.300 -0.254 0.000 0.997 57 D CA 1.230 55.019 54.000 -0.353 0.000 0.840 57 D CB -0.226 40.181 40.800 -0.656 0.000 0.947 57 D HN 0.247 nan 8.370 nan 0.000 0.452 58 L N 0.868 121.886 121.223 -0.343 0.000 1.956 58 L HA -0.230 4.111 4.340 0.001 0.000 0.216 58 L C 2.591 179.461 176.870 -0.001 0.000 1.073 58 L CA 1.344 56.167 54.840 -0.029 0.000 0.762 58 L CB -0.501 41.560 42.059 0.004 0.000 0.889 58 L HN -0.059 nan 8.230 nan 0.000 0.433 59 V N 0.305 120.200 119.914 -0.032 0.000 2.233 59 V HA -0.452 3.669 4.120 0.001 0.000 0.252 59 V C 2.625 178.717 176.094 -0.003 0.000 1.063 59 V CA 2.564 64.856 62.300 -0.013 0.000 1.032 59 V CB -0.696 31.114 31.823 -0.021 0.000 0.645 59 V HN 0.524 nan 8.190 nan 0.000 0.446 60 K N -0.275 120.117 120.400 -0.013 0.000 2.044 60 K HA -0.249 4.072 4.320 0.001 0.000 0.210 60 K C 2.181 178.793 176.600 0.020 0.000 1.049 60 K CA 1.881 58.169 56.287 0.001 0.000 0.927 60 K CB -0.391 32.106 32.500 -0.006 0.000 0.713 60 K HN 0.459 nan 8.250 nan 0.000 0.443 61 A N 0.841 123.683 122.820 0.037 0.000 1.877 61 A HA -0.138 4.183 4.320 0.001 0.000 0.216 61 A C 2.258 179.867 177.584 0.042 0.000 1.186 61 A CA 1.939 54.010 52.037 0.057 0.000 0.620 61 A CB -0.892 18.170 19.000 0.103 0.000 0.822 61 A HN 0.365 nan 8.150 nan 0.000 0.443 62 V N -2.027 117.910 119.914 0.038 0.000 2.667 62 V HA 0.078 4.199 4.120 0.001 0.000 0.252 62 V C 2.400 178.506 176.094 0.019 0.000 1.065 62 V CA 1.792 64.109 62.300 0.028 0.000 1.083 62 V CB -0.948 30.890 31.823 0.027 0.000 0.692 62 V HN 0.546 nan 8.190 nan 0.000 0.468 63 A N 1.081 123.911 122.820 0.016 0.000 1.877 63 A HA 0.046 4.367 4.320 0.001 0.000 0.216 63 A C 2.364 179.956 177.584 0.013 0.000 1.186 63 A CA 2.076 54.120 52.037 0.012 0.000 0.620 63 A CB -1.458 17.547 19.000 0.009 0.000 0.822 63 A HN 0.735 nan 8.150 nan 0.000 0.443 64 G N -1.959 106.850 108.800 0.016 0.000 2.426 64 G HA2 0.108 4.069 3.960 0.001 0.000 0.214 64 G HA3 0.108 4.069 3.960 0.001 0.000 0.214 64 G C 1.298 176.207 174.900 0.015 0.000 1.156 64 G CA 0.979 46.088 45.100 0.015 0.000 0.802 64 G HN 0.544 nan 8.290 nan 0.000 0.534 65 Q N -0.758 119.053 119.800 0.018 0.000 2.127 65 Q HA 0.396 4.737 4.340 0.001 0.000 0.222 65 Q C 1.125 177.134 176.000 0.015 0.000 0.794 65 Q CA 0.280 56.093 55.803 0.016 0.000 1.010 65 Q CB 1.469 30.218 28.738 0.019 0.000 1.170 65 Q HN 0.489 nan 8.270 nan 0.000 0.479 66 G N 1.476 110.285 108.800 0.015 0.000 2.578 66 G HA2 -0.385 3.576 3.960 0.001 0.000 0.284 66 G HA3 -0.385 3.576 3.960 0.001 0.000 0.284 66 G C 0.974 175.882 174.900 0.013 0.000 1.283 66 G CA 0.282 45.389 45.100 0.012 0.000 0.944 66 G HN 0.554 nan 8.290 nan 0.000 0.558 67 A N -0.837 121.988 122.820 0.009 0.000 2.024 67 A HA 0.216 4.536 4.320 0.001 0.000 0.220 67 A C 2.974 180.562 177.584 0.007 0.000 1.164 67 A CA 3.326 55.368 52.037 0.008 0.000 0.643 67 A CB -0.932 18.071 19.000 0.004 0.000 0.806 67 A HN 2.316 nan 8.150 nan 0.000 0.451 68 A N 0.339 123.164 122.820 0.007 0.000 2.019 68 A HA -0.054 4.267 4.320 0.001 0.000 0.219 68 A C 2.392 179.981 177.584 0.007 0.000 1.164 68 A CA 1.988 54.028 52.037 0.005 0.000 0.644 68 A CB -0.842 18.161 19.000 0.005 0.000 0.805 68 A HN 1.017 nan 8.150 nan 0.000 0.449 69 S N -0.061 115.647 115.700 0.014 0.000 2.447 69 S HA 0.001 4.472 4.470 0.001 0.000 0.233 69 S C 1.688 176.299 174.600 0.018 0.000 1.006 69 S CA 0.978 59.191 58.200 0.021 0.000 0.957 69 S CB -0.599 62.622 63.200 0.036 0.000 0.773 69 S HN 0.472 nan 8.310 nan 0.000 0.507 70 L N 0.374 121.605 121.223 0.013 0.000 2.265 70 L HA -0.049 4.292 4.340 0.001 0.000 0.215 70 L C 2.597 179.459 176.870 -0.013 0.000 1.117 70 L CA 1.024 55.866 54.840 0.004 0.000 0.782 70 L CB -0.505 41.556 42.059 0.003 0.000 0.914 70 L HN 0.409 nan 8.230 nan 0.000 0.441 71 Q N -0.494 119.299 119.800 -0.012 0.000 2.376 71 Q HA 0.071 4.411 4.340 0.001 0.000 0.206 71 Q C 0.634 176.619 176.000 -0.024 0.000 0.921 71 Q CA 0.274 56.066 55.803 -0.018 0.000 0.911 71 Q CB 0.127 28.858 28.738 -0.012 0.000 1.032 71 Q HN 0.564 nan 8.270 nan 0.000 0.510 72 Q N 0.866 120.655 119.800 -0.019 0.000 2.432 72 Q HA 0.095 4.436 4.340 0.001 0.000 0.264 72 Q C 0.071 176.043 176.000 -0.047 0.000 1.035 72 Q CA 0.065 55.854 55.803 -0.022 0.000 0.908 72 Q CB 0.530 29.265 28.738 -0.006 0.000 1.280 72 Q HN -0.022 nan 8.270 nan 0.000 0.455 73 S N 0.801 116.472 115.700 -0.048 0.000 2.564 73 S HA -0.001 4.470 4.470 0.001 0.000 0.278 73 S C 1.001 175.540 174.600 -0.102 0.000 1.333 73 S CA -0.516 57.640 58.200 -0.073 0.000 1.048 73 S CB 1.133 64.301 63.200 -0.053 0.000 0.900 73 S HN 0.568 nan 8.310 nan 0.000 0.505 74 V N 4.987 124.794 119.914 -0.178 0.000 2.660 74 V HA -0.132 3.989 4.120 0.001 0.000 0.257 74 V C 2.033 178.052 176.094 -0.125 0.000 1.088 74 V CA 2.650 64.776 62.300 -0.290 0.000 1.106 74 V CB -0.843 30.712 31.823 -0.447 0.000 0.686 74 V HN 0.981 nan 8.190 nan 0.000 0.481 75 S N -0.046 115.612 115.700 -0.070 0.000 2.447 75 S HA -0.123 4.347 4.470 0.001 0.000 0.233 75 S C 1.820 176.425 174.600 0.007 0.000 1.006 75 S CA 1.370 59.557 58.200 -0.022 0.000 0.957 75 S CB -0.017 63.169 63.200 -0.023 0.000 0.773 75 S HN 0.788 nan 8.310 nan 0.000 0.507 76 V N -0.996 118.922 119.914 0.008 0.000 3.306 76 V HA 0.434 4.555 4.120 0.001 0.000 0.264 76 V C 1.591 177.720 176.094 0.058 0.000 1.149 76 V CA 1.004 63.319 62.300 0.026 0.000 1.143 76 V CB -0.469 31.364 31.823 0.018 0.000 0.767 76 V HN 0.385 nan 8.190 nan 0.000 0.476 77 A N 0.790 123.672 122.820 0.102 0.000 2.324 77 A HA 0.548 4.869 4.320 0.001 0.000 0.220 77 A C 1.168 178.882 177.584 0.216 0.000 1.209 77 A CA 0.326 52.468 52.037 0.175 0.000 0.918 77 A CB -0.166 19.005 19.000 0.285 0.000 0.959 77 A HN 0.738 nan 8.150 nan 0.000 0.507 78 M N -0.436 119.290 119.600 0.211 0.000 2.228 78 M HA 0.445 4.926 4.480 0.001 0.000 0.326 78 M C -0.586 175.767 176.300 0.088 0.000 1.122 78 M CA 0.306 55.727 55.300 0.201 0.000 1.161 78 M CB 0.102 32.797 32.600 0.158 0.000 1.437 78 M HN -0.040 nan 8.290 nan 0.000 0.465 79 T N 2.377 116.961 114.554 0.050 0.000 2.749 79 T HA 0.242 4.593 4.350 0.001 0.000 0.295 79 T C 0.748 175.447 174.700 -0.001 0.000 0.936 79 T CA -0.598 61.508 62.100 0.009 0.000 1.060 79 T CB 0.937 69.790 68.868 -0.025 0.000 0.904 79 T HN 0.683 nan 8.240 nan 0.000 0.500 80 K N 2.218 122.618 120.400 0.000 0.000 2.186 80 K HA 0.068 4.389 4.320 0.001 0.000 0.202 80 K C 0.646 177.236 176.600 -0.017 0.000 1.052 80 K CA 0.444 56.729 56.287 -0.003 0.000 0.965 80 K CB 0.231 32.733 32.500 0.003 0.000 0.746 80 K HN 0.352 nan 8.250 nan 0.000 0.457 81 N N 2.021 120.707 118.700 -0.023 0.000 2.602 81 N HA 0.096 4.837 4.740 0.001 0.000 0.238 81 N C -1.253 174.217 175.510 -0.067 0.000 1.084 81 N CA 0.118 53.151 53.050 -0.029 0.000 0.952 81 N CB 1.251 39.731 38.487 -0.012 0.000 1.244 81 N HN -0.152 nan 8.380 nan 0.000 0.512 82 V N 2.603 122.472 119.914 -0.075 0.000 2.350 82 V HA 0.196 4.316 4.120 0.001 0.000 0.276 82 V C 0.700 176.719 176.094 -0.125 0.000 1.028 82 V CA -0.903 61.319 62.300 -0.130 0.000 0.860 82 V CB 1.600 33.366 31.823 -0.096 0.000 0.990 82 V HN 0.245 nan 8.190 nan 0.000 0.453 83 V N 6.967 126.760 119.914 -0.203 0.000 2.834 83 V HA 0.686 4.807 4.120 0.001 0.000 0.301 83 V C -0.113 175.947 176.094 -0.057 0.000 1.066 83 V CA -0.300 61.944 62.300 -0.093 0.000 1.052 83 V CB 1.310 33.142 31.823 0.015 0.000 1.021 83 V HN 0.923 nan 8.190 nan 0.000 0.480 84 R N 4.249 124.755 120.500 0.011 0.000 2.888 84 R HA 0.727 5.068 4.340 0.001 0.000 0.266 84 R C -0.591 175.741 176.300 0.053 0.000 1.020 84 R CA -0.141 55.973 56.100 0.024 0.000 0.963 84 R CB 1.050 31.362 30.300 0.019 0.000 1.197 84 R HN 1.049 nan 8.270 nan 0.000 0.481 85 C N -0.942 118.388 119.300 0.051 0.000 2.871 85 C HA 0.791 5.252 4.460 0.001 0.000 0.351 85 C C -0.668 174.356 174.990 0.057 0.000 1.338 85 C CA -0.726 58.327 59.018 0.057 0.000 1.686 85 C CB 1.555 29.329 27.740 0.057 0.000 2.135 85 C HN 0.664 nan 8.230 nan 0.000 0.476 86 Q N -0.979 118.864 119.800 0.071 0.000 2.445 86 Q HA 0.440 4.781 4.340 0.001 0.000 0.281 86 Q C 0.981 177.048 176.000 0.111 0.000 1.101 86 Q CA -0.645 55.222 55.803 0.108 0.000 0.833 86 Q CB 0.737 29.537 28.738 0.104 0.000 1.416 86 Q HN 0.794 nan 8.270 nan 0.000 0.451 87 H N 0.716 119.805 119.070 0.033 0.000 2.426 87 H HA -0.129 4.427 4.556 0.001 0.000 0.298 87 H C 0.733 176.093 175.328 0.053 0.000 1.107 87 H CA 1.735 57.801 56.048 0.031 0.000 1.298 87 H CB 0.436 30.195 29.762 -0.006 0.000 1.377 87 H HN 0.574 nan 8.280 nan 0.000 0.519 88 N N 0.635 119.427 118.700 0.153 0.000 2.236 88 N HA -0.042 4.698 4.740 0.001 0.000 0.196 88 N C 0.019 175.701 175.510 0.286 0.000 1.114 88 N CA -0.093 53.035 53.050 0.129 0.000 0.859 88 N CB 0.085 38.575 38.487 0.005 0.000 0.982 88 N HN -0.115 nan 8.380 nan 0.000 0.493 89 S N 0.910 116.732 115.700 0.204 0.000 2.568 89 S HA 0.151 4.622 4.470 0.001 0.000 0.282 89 S C 0.616 175.325 174.600 0.182 0.000 1.338 89 S CA -0.129 58.169 58.200 0.163 0.000 1.045 89 S CB 0.649 63.909 63.200 0.099 0.000 0.873 89 S HN 0.583 nan 8.310 nan 0.000 0.516 90 T N -0.436 114.165 114.554 0.079 0.000 2.929 90 T HA 0.298 4.649 4.350 0.001 0.000 0.284 90 T C 1.363 176.033 174.700 -0.049 0.000 1.014 90 T CA -0.664 61.403 62.100 -0.055 0.000 1.051 90 T CB 1.150 69.931 68.868 -0.144 0.000 1.028 90 T HN 0.387 nan 8.240 nan 0.000 0.485 91 T N 1.592 116.094 114.554 -0.087 0.000 2.736 91 T HA -0.210 4.141 4.350 0.001 0.000 0.265 91 T C 1.443 176.106 174.700 -0.063 0.000 1.031 91 T CA 2.279 64.335 62.100 -0.073 0.000 1.155 91 T CB -0.671 68.139 68.868 -0.096 0.000 0.849 91 T HN 0.742 nan 8.240 nan 0.000 0.471 92 D N 0.192 120.550 120.400 -0.070 0.000 2.117 92 D HA -0.066 4.574 4.640 0.001 0.000 0.198 92 D C 2.384 178.662 176.300 -0.036 0.000 0.982 92 D CA 0.996 54.965 54.000 -0.052 0.000 0.828 92 D CB -0.049 40.720 40.800 -0.052 0.000 0.967 92 D HN 0.612 nan 8.370 nan 0.000 0.464 93 Q N 0.221 120.007 119.800 -0.024 0.000 2.079 93 Q HA -0.117 4.224 4.340 0.001 0.000 0.200 93 Q C 2.323 178.320 176.000 -0.006 0.000 0.974 93 Q CA 0.600 56.399 55.803 -0.006 0.000 0.840 93 Q CB -0.101 28.646 28.738 0.015 0.000 0.898 93 Q HN 0.150 nan 8.270 nan 0.000 0.430 94 L N 0.612 121.834 121.223 -0.003 0.000 2.043 94 L HA -0.197 4.144 4.340 0.001 0.000 0.212 94 L C 2.322 179.176 176.870 -0.027 0.000 1.075 94 L CA 1.762 56.604 54.840 0.003 0.000 0.752 94 L CB -0.489 41.574 42.059 0.006 0.000 0.891 94 L HN 0.283 nan 8.230 nan 0.000 0.432 95 M N -1.589 117.987 119.600 -0.042 0.000 2.159 95 M HA -0.239 4.241 4.480 0.001 0.000 0.263 95 M C 2.110 178.364 176.300 -0.077 0.000 1.063 95 M CA 1.591 56.855 55.300 -0.060 0.000 1.110 95 M CB -0.298 32.269 32.600 -0.054 0.000 1.374 95 M HN 0.247 nan 8.290 nan 0.000 0.411 96 E N 0.306 120.468 120.200 -0.063 0.000 2.072 96 E HA -0.113 4.238 4.350 0.001 0.000 0.190 96 E C 1.836 178.375 176.600 -0.102 0.000 0.982 96 E CA 0.939 57.298 56.400 -0.069 0.000 0.803 96 E CB 0.013 29.687 29.700 -0.043 0.000 0.755 96 E HN 0.373 nan 8.360 nan 0.000 0.453 97 I N 0.591 121.109 120.570 -0.087 0.000 2.142 97 I HA -0.314 3.857 4.170 0.001 0.000 0.240 97 I C 2.305 178.214 176.117 -0.346 0.000 1.078 97 I CA 1.304 62.539 61.300 -0.110 0.000 1.343 97 I CB -0.069 37.948 38.000 0.029 0.000 1.046 97 I HN 0.150 nan 8.210 nan 0.000 0.405 98 M N -0.681 118.742 119.600 -0.295 0.000 2.073 98 M HA -0.261 4.220 4.480 0.001 0.000 0.258 98 M C 2.303 178.356 176.300 -0.411 0.000 1.070 98 M CA 2.332 57.376 55.300 -0.426 0.000 1.103 98 M CB -0.795 31.694 32.600 -0.185 0.000 1.321 98 M HN 0.267 nan 8.290 nan 0.000 0.405 99 T N 0.051 114.458 114.554 -0.245 0.000 2.652 99 T HA -0.126 4.224 4.350 0.001 0.000 0.267 99 T C 1.755 176.336 174.700 -0.198 0.000 1.039 99 T CA 1.707 63.697 62.100 -0.183 0.000 1.153 99 T CB -0.885 67.911 68.868 -0.119 0.000 0.863 99 T HN 0.649 nan 8.240 nan 0.000 0.428 100 G N 0.711 109.392 108.800 -0.200 0.000 2.404 100 G HA2 0.011 3.971 3.960 0.001 0.000 0.215 100 G HA3 0.011 3.971 3.960 0.001 0.000 0.215 100 G C 1.734 176.518 174.900 -0.193 0.000 1.174 100 G CA 0.892 45.898 45.100 -0.157 0.000 0.780 100 G HN 0.570 nan 8.290 nan 0.000 0.537 101 G N -0.330 108.245 108.800 -0.376 0.000 2.408 101 G HA2 0.050 4.011 3.960 0.001 0.000 0.217 101 G HA3 0.050 4.011 3.960 0.001 0.000 0.217 101 G C 0.942 175.640 174.900 -0.336 0.000 1.150 101 G CA 0.573 45.416 45.100 -0.428 0.000 0.776 101 G HN 0.430 nan 8.290 nan 0.000 0.542 102 R N -1.722 118.506 120.500 -0.452 0.000 3.281 102 R HA -0.134 4.207 4.340 0.001 0.000 0.271 102 R C -0.723 175.550 176.300 -0.044 0.000 1.099 102 R CA 0.676 56.663 56.100 -0.189 0.000 0.732 102 R CB -2.315 27.947 30.300 -0.063 0.000 1.269 102 R HN 0.617 nan 8.270 nan 0.000 0.412 103 F N -4.199 115.748 119.950 -0.005 0.000 2.754 103 F HA 0.672 5.200 4.527 0.001 0.000 0.320 103 F C 0.657 176.444 175.800 -0.021 0.000 1.156 103 F CA -1.413 56.590 58.000 0.005 0.000 0.950 103 F CB 1.295 40.311 39.000 0.027 0.000 1.388 103 F HN -0.217 nan 8.300 nan 0.000 0.485 104 R N -1.603 119.086 120.500 0.315 0.000 2.539 104 R HA 0.276 4.616 4.340 0.001 0.000 0.342 104 R C -1.388 174.758 176.300 -0.257 0.000 0.941 104 R CA -0.435 55.651 56.100 -0.023 0.000 1.146 104 R CB 0.574 30.791 30.300 -0.139 0.000 1.541 104 R HN 0.705 nan 8.270 nan 0.000 0.525 105 H N -0.440 118.753 119.070 0.205 0.000 2.689 105 H HA 0.389 4.946 4.556 0.001 0.000 0.346 105 H C -1.289 174.094 175.328 0.093 0.000 1.037 105 H CA -0.927 55.183 56.048 0.103 0.000 1.234 105 H CB 2.457 32.243 29.762 0.040 0.000 1.572 105 H HN -0.115 nan 8.280 nan 0.000 0.524 106 V N 2.356 122.371 119.914 0.168 0.000 2.409 106 V HA 0.589 4.710 4.120 0.001 0.000 0.290 106 V C -3.001 173.131 176.094 0.062 0.000 1.017 106 V CA -2.513 59.847 62.300 0.101 0.000 0.841 106 V CB 1.690 33.602 31.823 0.148 0.000 1.003 106 V HN 0.489 nan 8.190 nan 0.000 0.426 107 P HA 0.237 nan 4.420 nan 0.000 0.271 107 P C -0.318 176.992 177.300 0.016 0.000 1.216 107 P CA 0.099 63.210 63.100 0.019 0.000 0.776 107 P CB 1.020 32.721 31.700 0.002 0.000 0.881 108 V N 3.463 123.382 119.914 0.009 0.000 2.465 108 V HA 0.219 4.340 4.120 0.001 0.000 0.279 108 V C 0.651 176.767 176.094 0.036 0.000 1.045 108 V CA -0.185 62.117 62.300 0.004 0.000 0.938 108 V CB 0.841 32.630 31.823 -0.057 0.000 0.986 108 V HN 0.597 nan 8.190 nan 0.000 0.467 109 E N 5.190 125.425 120.200 0.060 0.000 2.187 109 E HA 0.528 4.879 4.350 0.001 0.000 0.268 109 E C -0.927 175.747 176.600 0.125 0.000 0.896 109 E CA -0.698 55.748 56.400 0.077 0.000 0.766 109 E CB 2.136 31.865 29.700 0.048 0.000 1.142 109 E HN 0.901 nan 8.360 nan 0.000 0.408 110 E N 4.249 124.517 120.200 0.113 0.000 2.244 110 E HA 0.292 4.643 4.350 0.001 0.000 0.260 110 E C -0.742 175.872 176.600 0.023 0.000 0.884 110 E CA -0.784 55.657 56.400 0.070 0.000 0.777 110 E CB 0.813 30.535 29.700 0.037 0.000 1.197 110 E HN 0.545 nan 8.360 nan 0.000 0.416 111 N N 3.167 121.871 118.700 0.006 0.000 2.746 111 N HA -0.196 4.545 4.740 0.001 0.000 0.250 111 N C 0.712 176.226 175.510 0.007 0.000 1.055 111 N CA 1.236 54.285 53.050 -0.002 0.000 0.699 111 N CB -1.140 37.339 38.487 -0.013 0.000 0.919 111 N HN 1.253 nan 8.380 nan 0.000 0.548 112 G N -0.622 108.186 108.800 0.014 0.000 2.200 112 G HA2 -0.373 3.588 3.960 0.001 0.000 0.268 112 G HA3 -0.373 3.588 3.960 0.001 0.000 0.268 112 G C 0.289 175.199 174.900 0.016 0.000 0.986 112 G CA 1.093 46.201 45.100 0.014 0.000 0.677 112 G HN 0.548 nan 8.290 nan 0.000 0.532 113 R N -0.959 119.554 120.500 0.022 0.000 2.668 113 R HA 0.573 4.914 4.340 0.001 0.000 0.279 113 R C -0.125 176.196 176.300 0.034 0.000 0.976 113 R CA -1.172 54.942 56.100 0.024 0.000 0.978 113 R CB 1.477 31.789 30.300 0.021 0.000 1.133 113 R HN 0.208 nan 8.270 nan 0.000 0.484 114 L N 1.548 122.787 121.223 0.028 0.000 2.410 114 L HA 0.205 4.545 4.340 0.001 0.000 0.273 114 L C 0.295 177.190 176.870 0.041 0.000 1.144 114 L CA 0.804 55.662 54.840 0.030 0.000 0.863 114 L CB 0.969 43.039 42.059 0.018 0.000 1.140 114 L HN 0.851 nan 8.230 nan 0.000 0.463 115 A N 3.502 126.354 122.820 0.052 0.000 2.624 115 A HA 0.750 5.071 4.320 0.001 0.000 0.287 115 A C 0.424 178.029 177.584 0.035 0.000 1.087 115 A CA 0.352 52.433 52.037 0.074 0.000 0.964 115 A CB -0.327 18.777 19.000 0.174 0.000 1.231 115 A HN 1.189 nan 8.150 nan 0.000 0.551 116 G N -0.759 108.049 108.800 0.013 0.000 2.369 116 G HA2 0.409 4.370 3.960 0.001 0.000 0.293 116 G HA3 0.409 4.370 3.960 0.001 0.000 0.293 116 G C -1.610 173.290 174.900 0.001 0.000 1.301 116 G CA -0.032 45.066 45.100 -0.004 0.000 0.913 116 G HN 0.967 nan 8.290 nan 0.000 0.540 117 I N -0.480 120.094 120.570 0.006 0.000 2.722 117 I HA 0.700 4.871 4.170 0.001 0.000 0.295 117 I C -1.225 174.913 176.117 0.035 0.000 1.161 117 I CA -1.262 60.056 61.300 0.031 0.000 1.032 117 I CB 1.726 39.758 38.000 0.053 0.000 1.244 117 I HN 0.498 nan 8.210 nan 0.000 0.421 118 I N 5.907 126.503 120.570 0.044 0.000 2.433 118 I HA 0.442 4.613 4.170 0.001 0.000 0.292 118 I C 0.113 176.254 176.117 0.040 0.000 1.001 118 I CA -0.296 61.024 61.300 0.033 0.000 1.119 118 I CB 1.596 39.606 38.000 0.017 0.000 1.289 118 I HN 0.678 nan 8.210 nan 0.000 0.438 119 S N 5.495 121.198 115.700 0.004 0.000 2.664 119 S HA 0.510 4.981 4.470 0.001 0.000 0.304 119 S C 1.107 175.647 174.600 -0.101 0.000 1.099 119 S CA -0.702 57.437 58.200 -0.103 0.000 1.003 119 S CB 1.909 65.050 63.200 -0.098 0.000 1.092 119 S HN 0.617 nan 8.310 nan 0.000 0.525 120 I N 1.373 121.850 120.570 -0.155 0.000 2.423 120 I HA -0.074 4.097 4.170 0.001 0.000 0.254 120 I C 2.016 178.091 176.117 -0.069 0.000 1.151 120 I CA 1.748 62.988 61.300 -0.100 0.000 1.421 120 I CB -0.680 37.252 38.000 -0.113 0.000 1.079 120 I HN 0.948 nan 8.210 nan 0.000 0.431 121 G N -0.279 108.482 108.800 -0.064 0.000 2.464 121 G HA2 -0.189 3.772 3.960 0.001 0.000 0.217 121 G HA3 -0.189 3.772 3.960 0.001 0.000 0.217 121 G C 1.244 176.128 174.900 -0.026 0.000 1.138 121 G CA 0.535 45.613 45.100 -0.036 0.000 0.793 121 G HN 0.331 nan 8.290 nan 0.000 0.539 122 D N 0.579 120.964 120.400 -0.025 0.000 2.097 122 D HA -0.092 4.549 4.640 0.001 0.000 0.197 122 D C 2.772 179.059 176.300 -0.022 0.000 0.984 122 D CA 0.735 54.725 54.000 -0.017 0.000 0.826 122 D CB -0.422 40.371 40.800 -0.011 0.000 0.973 122 D HN 0.153 nan 8.370 nan 0.000 0.460 123 V N 1.089 120.986 119.914 -0.028 0.000 2.261 123 V HA -0.226 3.895 4.120 0.001 0.000 0.246 123 V C 2.741 178.815 176.094 -0.033 0.000 1.047 123 V CA 1.118 63.398 62.300 -0.032 0.000 1.015 123 V CB -0.468 31.334 31.823 -0.035 0.000 0.642 123 V HN 0.026 nan 8.190 nan 0.000 0.446 124 V N -0.036 119.858 119.914 -0.034 0.000 2.231 124 V HA -0.393 3.727 4.120 0.001 0.000 0.248 124 V C 2.432 178.512 176.094 -0.024 0.000 1.054 124 V CA 2.699 64.981 62.300 -0.030 0.000 1.015 124 V CB -0.755 31.051 31.823 -0.029 0.000 0.638 124 V HN 0.577 nan 8.190 nan 0.000 0.444 125 K N -0.027 120.360 120.400 -0.020 0.000 2.074 125 K HA -0.243 4.078 4.320 0.001 0.000 0.209 125 K C 2.170 178.760 176.600 -0.016 0.000 1.048 125 K CA 1.721 57.999 56.287 -0.016 0.000 0.926 125 K CB -0.386 32.107 32.500 -0.011 0.000 0.713 125 K HN 0.455 nan 8.250 nan 0.000 0.444 126 A N 1.678 124.486 122.820 -0.019 0.000 1.940 126 A HA -0.159 4.162 4.320 0.001 0.000 0.219 126 A C 1.812 179.380 177.584 -0.026 0.000 1.176 126 A CA 1.371 53.395 52.037 -0.021 0.000 0.631 126 A CB -0.408 18.576 19.000 -0.025 0.000 0.814 126 A HN 0.313 nan 8.150 nan 0.000 0.446 127 R N -0.017 120.465 120.500 -0.029 0.000 2.323 127 R HA 0.144 4.485 4.340 0.001 0.000 0.198 127 R C 0.796 177.082 176.300 -0.024 0.000 0.988 127 R CA 0.543 56.625 56.100 -0.030 0.000 1.041 127 R CB -0.935 29.345 30.300 -0.034 0.000 0.926 127 R HN 0.799 nan 8.270 nan 0.000 0.476 128 I N 0.000 120.558 120.570 -0.020 0.000 2.984 128 I HA 0.000 4.171 4.170 0.001 0.000 0.288 128 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 128 I CB 0.000 37.991 38.000 -0.014 0.000 1.214 128 I HN 0.000 nan 8.210 nan 0.000 0.494