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 3i1n_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 0.000 176.296 176.300 -0.007 0.000 2.045 2 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 2 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 3 K N -0.705 119.687 120.400 -0.013 0.000 2.368 3 K HA -0.112 4.208 4.320 0.000 0.000 0.217 3 K C 1.450 178.032 176.600 -0.028 0.000 2.774 3 K CA 0.508 56.787 56.287 -0.013 0.000 1.374 3 K CB -0.205 32.297 32.500 0.003 0.000 3.019 3 K HN 0.029 nan 8.250 nan 0.000 0.325 4 K N 2.146 122.535 120.400 -0.018 0.000 2.057 4 K HA 0.112 4.432 4.320 0.000 0.000 0.207 4 K C 1.848 178.421 176.600 -0.046 0.000 1.049 4 K CA 2.524 58.794 56.287 -0.027 0.000 0.931 4 K CB -0.289 32.207 32.500 -0.007 0.000 0.714 4 K HN 0.372 nan 8.250 nan 0.000 0.440 5 S N 0.498 116.178 115.700 -0.035 0.000 2.348 5 S HA -0.140 4.330 4.470 0.000 0.000 0.221 5 S C 2.117 176.690 174.600 -0.045 0.000 1.033 5 S CA 1.235 59.413 58.200 -0.036 0.000 1.010 5 S CB -0.710 62.475 63.200 -0.025 0.000 0.891 5 S HN 0.539 nan 8.310 nan 0.000 0.442 6 A N 1.804 124.598 122.820 -0.044 0.000 1.940 6 A HA -0.152 4.168 4.320 0.000 0.000 0.219 6 A C 2.103 179.644 177.584 -0.072 0.000 1.176 6 A CA 1.795 53.803 52.037 -0.047 0.000 0.631 6 A CB -0.599 18.378 19.000 -0.038 0.000 0.814 6 A HN 0.457 nan 8.150 nan 0.000 0.446 7 R N -0.125 120.312 120.500 -0.105 0.000 2.096 7 R HA -0.081 4.259 4.340 0.000 0.000 0.235 7 R C 1.862 178.073 176.300 -0.148 0.000 1.127 7 R CA 1.672 57.666 56.100 -0.177 0.000 0.968 7 R CB -0.360 29.762 30.300 -0.296 0.000 0.861 7 R HN 0.583 nan 8.270 nan 0.000 0.440 8 I N 0.992 121.498 120.570 -0.105 0.000 2.163 8 I HA -0.247 3.923 4.170 0.000 0.000 0.240 8 I C 2.428 178.509 176.117 -0.060 0.000 1.081 8 I CA 1.498 62.751 61.300 -0.079 0.000 1.353 8 I CB -0.514 37.449 38.000 -0.061 0.000 1.054 8 I HN 0.235 nan 8.210 nan 0.000 0.407 9 R N 1.458 121.928 120.500 -0.050 0.000 2.193 9 R HA -0.126 4.214 4.340 0.000 0.000 0.229 9 R C 2.148 178.427 176.300 -0.034 0.000 1.110 9 R CA 1.150 57.228 56.100 -0.036 0.000 0.988 9 R CB -0.716 29.567 30.300 -0.029 0.000 0.871 9 R HN 0.225 nan 8.270 nan 0.000 0.458 10 R N -0.059 120.413 120.500 -0.046 0.000 2.235 10 R HA 0.083 4.423 4.340 0.000 0.000 0.213 10 R C 1.200 177.481 176.300 -0.031 0.000 1.059 10 R CA 1.150 57.226 56.100 -0.039 0.000 0.997 10 R CB -0.007 30.260 30.300 -0.056 0.000 0.884 10 R HN 0.445 nan 8.270 nan 0.000 0.462 11 A N -1.208 121.588 122.820 -0.041 0.000 2.343 11 A HA 0.107 4.427 4.320 0.000 0.000 0.223 11 A C 1.627 179.198 177.584 -0.021 0.000 1.214 11 A CA 0.098 52.117 52.037 -0.029 0.000 0.900 11 A CB 0.285 19.259 19.000 -0.045 0.000 0.942 11 A HN 0.183 nan 8.150 nan 0.000 0.507 12 T N -0.258 114.282 114.554 -0.023 0.000 2.737 12 T HA -0.122 4.228 4.350 0.000 0.000 0.265 12 T C 2.081 176.773 174.700 -0.013 0.000 1.038 12 T CA 1.495 63.583 62.100 -0.020 0.000 1.144 12 T CB -0.188 68.667 68.868 -0.021 0.000 0.866 12 T HN 0.527 nan 8.240 nan 0.000 0.434 13 R N 0.927 121.422 120.500 -0.009 0.000 2.082 13 R HA -0.088 4.252 4.340 0.000 0.000 0.234 13 R C 2.694 178.993 176.300 -0.001 0.000 1.136 13 R CA 1.568 57.666 56.100 -0.004 0.000 0.935 13 R CB -0.604 29.696 30.300 -0.000 0.000 0.842 13 R HN 0.357 nan 8.270 nan 0.000 0.430 14 A N 1.364 124.186 122.820 0.003 0.000 1.903 14 A HA -0.223 4.097 4.320 0.000 0.000 0.219 14 A C 2.188 179.772 177.584 -0.001 0.000 1.191 14 A CA 1.716 53.758 52.037 0.008 0.000 0.638 14 A CB -0.634 18.376 19.000 0.017 0.000 0.823 14 A HN 0.359 nan 8.150 nan 0.000 0.451 15 R N -1.563 118.932 120.500 -0.009 0.000 2.152 15 R HA -0.082 4.258 4.340 0.000 0.000 0.232 15 R C 2.352 178.644 176.300 -0.013 0.000 1.117 15 R CA 1.429 57.520 56.100 -0.016 0.000 0.981 15 R CB -0.237 30.049 30.300 -0.023 0.000 0.870 15 R HN 0.393 nan 8.270 nan 0.000 0.451 16 R N 0.913 121.407 120.500 -0.010 0.000 2.075 16 R HA 0.022 4.362 4.340 0.000 0.000 0.226 16 R C 1.981 178.278 176.300 -0.005 0.000 1.114 16 R CA 1.129 57.224 56.100 -0.008 0.000 0.972 16 R CB -0.153 30.142 30.300 -0.008 0.000 0.869 16 R HN -0.156 nan 8.270 nan 0.000 0.437 17 K N 0.127 120.526 120.400 -0.002 0.000 2.442 17 K HA -0.054 4.266 4.320 0.000 0.000 0.198 17 K C 1.430 178.032 176.600 0.002 0.000 1.042 17 K CA 0.663 56.951 56.287 0.002 0.000 0.958 17 K CB -0.016 32.487 32.500 0.005 0.000 0.766 17 K HN 0.125 nan 8.250 nan 0.000 0.474 18 L N 0.598 121.821 121.223 -0.001 0.000 2.249 18 L HA -0.014 4.326 4.340 0.000 0.000 0.207 18 L C 2.525 179.392 176.870 -0.005 0.000 1.090 18 L CA 1.174 56.013 54.840 -0.001 0.000 0.802 18 L CB -0.249 41.806 42.059 -0.007 0.000 0.947 18 L HN 0.163 nan 8.230 nan 0.000 0.453 19 Q N -0.393 119.402 119.800 -0.008 0.000 2.016 19 Q HA -0.272 4.068 4.340 0.000 0.000 0.200 19 Q C 2.063 178.060 176.000 -0.005 0.000 0.978 19 Q CA 2.027 57.825 55.803 -0.009 0.000 0.833 19 Q CB -0.160 28.572 28.738 -0.011 0.000 0.895 19 Q HN 0.535 nan 8.270 nan 0.000 0.427 20 E N 0.207 120.405 120.200 -0.003 0.000 2.097 20 E HA -0.200 4.150 4.350 0.000 0.000 0.196 20 E C 2.008 178.608 176.600 0.001 0.000 1.000 20 E CA 1.302 57.701 56.400 -0.001 0.000 0.804 20 E CB -0.143 29.556 29.700 -0.001 0.000 0.740 20 E HN 0.439 nan 8.360 nan 0.000 0.454 21 L N -0.192 121.033 121.223 0.002 0.000 2.362 21 L HA -0.001 4.339 4.340 0.000 0.000 0.219 21 L C 0.742 177.615 176.870 0.005 0.000 1.134 21 L CA 0.372 55.215 54.840 0.005 0.000 0.807 21 L CB -0.411 41.653 42.059 0.008 0.000 0.927 21 L HN 0.353 nan 8.230 nan 0.000 0.447 22 G N 0.790 109.591 108.800 0.002 0.000 2.515 22 G HA2 -0.013 3.947 3.960 0.000 0.000 0.208 22 G HA3 -0.013 3.947 3.960 0.000 0.000 0.208 22 G C -0.305 174.597 174.900 0.003 0.000 0.737 22 G CA 0.126 45.227 45.100 0.001 0.000 0.987 22 G HN 0.633 nan 8.290 nan 0.000 0.307 23 A N 2.321 125.141 122.820 0.001 0.000 2.513 23 A HA 0.971 5.291 4.320 0.000 0.000 0.296 23 A C 0.236 177.817 177.584 -0.004 0.000 1.052 23 A CA 0.363 52.402 52.037 0.003 0.000 0.714 23 A CB 0.947 19.952 19.000 0.008 0.000 1.279 23 A HN 2.361 nan 8.150 nan 0.000 0.397 24 T N 0.557 115.110 114.554 -0.001 0.000 2.831 24 T HA 0.412 4.762 4.350 0.000 0.000 0.291 24 T C 0.262 174.949 174.700 -0.022 0.000 0.981 24 T CA 0.019 62.114 62.100 -0.009 0.000 1.174 24 T CB -0.253 68.614 68.868 -0.001 0.000 0.929 24 T HN 0.996 nan 8.240 nan 0.000 0.532 25 R N 2.734 123.210 120.500 -0.040 0.000 2.664 25 R HA 0.682 5.022 4.340 0.000 0.000 0.286 25 R C -1.039 175.198 176.300 -0.105 0.000 0.967 25 R CA -1.313 54.744 56.100 -0.072 0.000 0.933 25 R CB 1.002 31.258 30.300 -0.073 0.000 1.146 25 R HN 0.522 nan 8.270 nan 0.000 0.468 26 L N 3.280 124.401 121.223 -0.170 0.000 2.259 26 L HA 0.321 4.661 4.340 0.000 0.000 0.288 26 L C -1.261 175.426 176.870 -0.305 0.000 1.051 26 L CA -0.508 54.209 54.840 -0.205 0.000 0.824 26 L CB 1.480 43.382 42.059 -0.262 0.000 1.206 26 L HN 0.531 nan 8.230 nan 0.000 0.429 27 V N 6.335 126.127 119.914 -0.203 0.000 2.350 27 V HA 0.378 4.498 4.120 0.000 0.000 0.276 27 V C 0.055 176.061 176.094 -0.147 0.000 1.028 27 V CA -0.628 61.550 62.300 -0.204 0.000 0.860 27 V CB 1.470 33.230 31.823 -0.105 0.000 0.990 27 V HN 0.591 nan 8.190 nan 0.000 0.453 28 V N 5.619 125.404 119.914 -0.216 0.000 2.567 28 V HA 0.541 4.661 4.120 0.000 0.000 0.289 28 V C -0.414 175.716 176.094 0.060 0.000 1.049 28 V CA -0.144 62.115 62.300 -0.068 0.000 0.969 28 V CB 1.429 33.205 31.823 -0.078 0.000 0.995 28 V HN 0.976 nan 8.190 nan 0.000 0.471 29 H N 6.621 125.679 119.070 -0.020 0.000 2.679 29 H HA 0.523 5.079 4.556 0.000 0.000 0.360 29 H C -0.921 174.343 175.328 -0.106 0.000 1.105 29 H CA -0.893 55.138 56.048 -0.029 0.000 1.196 29 H CB 1.846 31.573 29.762 -0.059 0.000 1.636 29 H HN 0.836 nan 8.280 nan 0.000 0.531 30 R N 2.753 122.581 120.500 -1.121 0.000 2.828 30 R HA 0.478 4.818 4.340 0.000 0.000 0.264 30 R C -1.127 174.791 176.300 -0.638 0.000 1.022 30 R CA -0.478 55.120 56.100 -0.837 0.000 1.021 30 R CB 2.307 31.933 30.300 -1.124 0.000 1.163 30 R HN 0.674 nan 8.270 nan 0.000 0.494 31 T N 1.128 115.556 114.554 -0.210 0.000 2.840 31 T HA 0.296 4.646 4.350 0.000 0.000 0.317 31 T C -2.308 172.410 174.700 0.029 0.000 1.401 31 T CA -1.302 60.790 62.100 -0.013 0.000 1.028 31 T CB 1.746 70.701 68.868 0.145 0.000 1.317 31 T HN 0.404 nan 8.240 nan 0.000 0.495 32 P HA 0.004 nan 4.420 nan 0.000 0.216 32 P C 1.191 178.542 177.300 0.085 0.000 1.150 32 P CA 0.959 64.111 63.100 0.086 0.000 0.837 32 P CB 0.255 32.020 31.700 0.108 0.000 0.786 33 R N -2.376 118.191 120.500 0.111 0.000 2.237 33 R HA 0.080 4.420 4.340 0.000 0.000 0.195 33 R C -0.029 176.257 176.300 -0.024 0.000 0.956 33 R CA 0.498 56.648 56.100 0.084 0.000 1.029 33 R CB 0.212 30.657 30.300 0.242 0.000 0.972 33 R HN 0.237 nan 8.270 nan 0.000 0.493 34 H N -1.293 117.700 119.070 -0.129 0.000 2.980 34 H HA 0.443 4.999 4.556 0.000 0.000 0.367 34 H C -1.515 173.712 175.328 -0.168 0.000 1.206 34 H CA -0.651 55.264 56.048 -0.222 0.000 1.126 34 H CB 2.042 31.629 29.762 -0.291 0.000 1.838 34 H HN 0.036 nan 8.280 nan 0.000 0.552 35 I N 1.495 121.955 120.570 -0.182 0.000 2.730 35 I HA 0.479 4.649 4.170 0.000 0.000 0.298 35 I C -1.483 174.547 176.117 -0.146 0.000 1.089 35 I CA -0.697 60.560 61.300 -0.071 0.000 1.041 35 I CB 1.457 39.392 38.000 -0.109 0.000 1.235 35 I HN 0.583 nan 8.210 nan 0.000 0.423 36 Y N 5.016 125.302 120.300 -0.023 0.000 2.512 36 Y HA 0.817 5.367 4.550 0.000 0.000 0.348 36 Y C -0.165 175.742 175.900 0.011 0.000 0.990 36 Y CA -1.146 56.968 58.100 0.024 0.000 1.033 36 Y CB 2.112 40.620 38.460 0.080 0.000 1.259 36 Y HN 0.581 nan 8.280 nan 0.000 0.461 37 A N 2.442 125.359 122.820 0.162 0.000 2.398 37 A HA 0.711 5.031 4.320 0.000 0.000 0.301 37 A C -1.543 176.083 177.584 0.069 0.000 1.041 37 A CA -0.815 51.275 52.037 0.089 0.000 0.711 37 A CB 1.495 20.538 19.000 0.071 0.000 1.240 37 A HN 0.721 nan 8.150 nan 0.000 0.420 38 Q N 1.387 121.205 119.800 0.030 0.000 2.285 38 Q HA 0.640 4.980 4.340 0.000 0.000 0.269 38 Q C -1.633 174.356 176.000 -0.019 0.000 1.030 38 Q CA -0.859 54.953 55.803 0.015 0.000 0.788 38 Q CB 2.153 30.902 28.738 0.019 0.000 1.266 38 Q HN 0.345 nan 8.270 nan 0.000 0.438 39 V N 4.873 124.779 119.914 -0.013 0.000 2.408 39 V HA 0.331 4.451 4.120 0.000 0.000 0.267 39 V C -0.268 175.813 176.094 -0.021 0.000 1.047 39 V CA -0.168 62.117 62.300 -0.025 0.000 0.937 39 V CB 0.650 32.466 31.823 -0.012 0.000 0.999 39 V HN 0.696 nan 8.190 nan 0.000 0.472 40 I N 5.141 125.691 120.570 -0.032 0.000 2.378 40 I HA 0.529 4.699 4.170 0.000 0.000 0.291 40 I C 0.759 176.863 176.117 -0.022 0.000 0.992 40 I CA -0.644 60.640 61.300 -0.027 0.000 1.154 40 I CB 1.708 39.687 38.000 -0.034 0.000 1.315 40 I HN 0.621 nan 8.210 nan 0.000 0.448 41 A N 7.964 130.775 122.820 -0.015 0.000 2.547 41 A HA 0.151 4.471 4.320 0.000 0.000 0.233 41 A C -1.641 175.935 177.584 -0.013 0.000 1.067 41 A CA -0.497 51.533 52.037 -0.011 0.000 0.763 41 A CB -0.391 18.604 19.000 -0.008 0.000 1.007 41 A HN 0.597 nan 8.150 nan 0.000 0.506 42 P HA -0.172 nan 4.420 nan 0.000 0.216 42 P C 1.046 178.339 177.300 -0.011 0.000 1.150 42 P CA 1.672 64.766 63.100 -0.010 0.000 0.837 42 P CB -0.162 31.535 31.700 -0.005 0.000 0.786 43 N N -0.629 118.065 118.700 -0.010 0.000 2.272 43 N HA -0.111 4.629 4.740 0.000 0.000 0.185 43 N C 1.418 176.920 175.510 -0.014 0.000 1.014 43 N CA 1.969 55.013 53.050 -0.011 0.000 0.870 43 N CB -1.371 37.111 38.487 -0.009 0.000 0.975 43 N HN 0.241 nan 8.380 nan 0.000 0.433 44 G N -2.255 106.535 108.800 -0.017 0.000 2.194 44 G HA2 -0.272 3.688 3.960 0.000 0.000 0.236 44 G HA3 -0.272 3.688 3.960 0.000 0.000 0.236 44 G C 0.922 175.808 174.900 -0.022 0.000 0.987 44 G CA 0.376 45.464 45.100 -0.021 0.000 0.635 44 G HN 0.424 nan 8.290 nan 0.000 0.520 45 S N 0.561 116.250 115.700 -0.018 0.000 2.539 45 S HA 0.340 4.810 4.470 0.000 0.000 0.221 45 S C 0.310 174.901 174.600 -0.016 0.000 0.987 45 S CA 0.681 58.871 58.200 -0.018 0.000 0.929 45 S CB 0.248 63.439 63.200 -0.015 0.000 0.832 45 S HN 0.868 nan 8.310 nan 0.000 0.492 46 E N 0.778 120.969 120.200 -0.015 0.000 2.291 46 E HA 0.463 4.813 4.350 0.000 0.000 0.276 46 E C -0.817 175.776 176.600 -0.011 0.000 0.896 46 E CA -1.032 55.361 56.400 -0.012 0.000 0.774 46 E CB 1.627 31.322 29.700 -0.008 0.000 1.227 46 E HN 0.036 nan 8.360 nan 0.000 0.413 47 V N 1.925 121.834 119.914 -0.010 0.000 2.465 47 V HA 0.306 4.426 4.120 0.000 0.000 0.279 47 V C 0.795 176.888 176.094 -0.002 0.000 1.045 47 V CA -0.527 61.769 62.300 -0.007 0.000 0.938 47 V CB 0.659 32.478 31.823 -0.006 0.000 0.986 47 V HN 0.866 nan 8.190 nan 0.000 0.467 48 L N 4.242 125.465 121.223 -0.001 0.000 2.130 48 L HA 0.305 4.645 4.340 0.000 0.000 0.200 48 L C 0.476 177.351 176.870 0.008 0.000 1.075 48 L CA 0.690 55.532 54.840 0.004 0.000 0.768 48 L CB -0.172 41.889 42.059 0.004 0.000 0.933 48 L HN 0.555 nan 8.230 nan 0.000 0.451 49 V N -0.824 119.095 119.914 0.009 0.000 3.007 49 V HA 0.847 4.967 4.120 0.000 0.000 0.311 49 V C -0.822 175.282 176.094 0.017 0.000 1.120 49 V CA -0.610 61.699 62.300 0.015 0.000 0.980 49 V CB 1.909 33.743 31.823 0.019 0.000 1.033 49 V HN 0.227 nan 8.190 nan 0.000 0.429 50 A N 2.334 125.168 122.820 0.024 0.000 2.589 50 A HA 1.015 5.335 4.320 0.000 0.000 0.296 50 A C -1.007 176.599 177.584 0.036 0.000 1.062 50 A CA -0.039 52.018 52.037 0.033 0.000 0.686 50 A CB 1.932 20.955 19.000 0.039 0.000 1.282 50 A HN 2.024 nan 8.150 nan 0.000 0.404 51 A N 0.813 123.659 122.820 0.043 0.000 2.517 51 A HA 0.913 5.233 4.320 0.000 0.000 0.297 51 A C -0.223 177.376 177.584 0.025 0.000 1.050 51 A CA 0.262 52.316 52.037 0.029 0.000 0.694 51 A CB 1.195 20.207 19.000 0.019 0.000 1.277 51 A HN 2.290 nan 8.150 nan 0.000 0.400 52 S N -0.216 115.476 115.700 -0.013 0.000 2.851 52 S HA 0.730 5.200 4.470 0.000 0.000 0.313 52 S C 0.599 175.109 174.600 -0.150 0.000 1.163 52 S CA 0.205 58.344 58.200 -0.103 0.000 0.850 52 S CB 1.105 64.218 63.200 -0.146 0.000 1.245 52 S HN 1.569 nan 8.310 nan 0.000 0.558 53 T N -2.775 111.625 114.554 -0.255 0.000 3.069 53 T HA 0.179 4.529 4.350 0.000 0.000 0.252 53 T C 1.068 175.720 174.700 -0.079 0.000 1.053 53 T CA 0.430 62.404 62.100 -0.209 0.000 0.964 53 T CB 0.070 68.726 68.868 -0.354 0.000 1.005 53 T HN 0.471 nan 8.240 nan 0.000 0.532 54 V N 1.110 120.994 119.914 -0.051 0.000 3.623 54 V HA 0.265 4.385 4.120 0.000 0.000 0.271 54 V C 0.343 176.445 176.094 0.012 0.000 1.248 54 V CA 0.047 62.373 62.300 0.044 0.000 1.156 54 V CB -0.514 31.269 31.823 -0.066 0.000 0.870 54 V HN 0.525 nan 8.190 nan 0.000 0.453 55 E N 0.454 120.644 120.200 -0.015 0.000 2.227 55 E HA 0.193 4.543 4.350 0.000 0.000 0.282 55 E C 0.591 177.184 176.600 -0.011 0.000 1.015 55 E CA -0.373 56.022 56.400 -0.008 0.000 0.823 55 E CB 1.407 31.100 29.700 -0.011 0.000 1.081 55 E HN 0.415 nan 8.360 nan 0.000 0.396 56 K N 2.049 122.447 120.400 -0.003 0.000 1.986 56 K HA -0.325 3.995 4.320 0.000 0.000 0.230 56 K C 2.026 178.618 176.600 -0.014 0.000 1.048 56 K CA 1.811 58.095 56.287 -0.005 0.000 1.008 56 K CB -0.555 31.944 32.500 -0.001 0.000 0.737 56 K HN 0.531 nan 8.250 nan 0.000 0.447 57 A N 1.968 124.781 122.820 -0.012 0.000 1.881 57 A HA -0.194 4.126 4.320 0.000 0.000 0.219 57 A C 2.088 179.657 177.584 -0.025 0.000 1.215 57 A CA 2.083 54.111 52.037 -0.015 0.000 0.648 57 A CB -1.127 17.867 19.000 -0.010 0.000 0.832 57 A HN 0.415 nan 8.150 nan 0.000 0.455 58 I N -1.256 119.296 120.570 -0.030 0.000 3.535 58 I HA 0.104 4.274 4.170 0.000 0.000 0.307 58 I C 1.321 177.399 176.117 -0.065 0.000 1.200 58 I CA 0.634 61.909 61.300 -0.042 0.000 1.193 58 I CB -0.747 37.227 38.000 -0.044 0.000 1.003 58 I HN 0.422 nan 8.210 nan 0.000 0.505 59 A N 0.194 122.978 122.820 -0.060 0.000 2.004 59 A HA 0.021 4.341 4.320 0.000 0.000 0.175 59 A C 1.814 179.362 177.584 -0.059 0.000 1.902 59 A CA -0.216 51.771 52.037 -0.083 0.000 1.457 59 A CB -0.100 18.843 19.000 -0.095 0.000 1.593 59 A HN 0.271 nan 8.150 nan 0.000 0.363 60 E N 0.727 120.904 120.200 -0.037 0.000 2.333 60 E HA -0.207 4.143 4.350 0.000 0.000 0.200 60 E C 0.745 177.331 176.600 -0.022 0.000 1.010 60 E CA 1.427 57.813 56.400 -0.023 0.000 0.841 60 E CB -0.033 29.658 29.700 -0.015 0.000 0.757 60 E HN 0.776 nan 8.360 nan 0.000 0.508 61 Q N 0.264 120.047 119.800 -0.029 0.000 2.656 61 Q HA 0.373 4.713 4.340 0.000 0.000 0.389 61 Q C -0.975 175.007 176.000 -0.029 0.000 0.883 61 Q CA -0.267 55.522 55.803 -0.024 0.000 1.056 61 Q CB 0.352 29.079 28.738 -0.019 0.000 1.391 61 Q HN 0.027 nan 8.270 nan 0.000 0.399 62 L N 0.481 121.684 121.223 -0.033 0.000 2.445 62 L HA 0.411 4.751 4.340 0.000 0.000 0.262 62 L C 0.845 177.710 176.870 -0.009 0.000 0.974 62 L CA -0.874 53.945 54.840 -0.035 0.000 0.822 62 L CB 2.302 44.317 42.059 -0.074 0.000 1.339 62 L HN 0.152 nan 8.230 nan 0.000 0.409 63 K N 1.596 122.003 120.400 0.012 0.000 2.020 63 K HA -0.163 4.157 4.320 0.000 0.000 0.212 63 K C -0.422 176.251 176.600 0.121 0.000 1.050 63 K CA 1.869 58.184 56.287 0.047 0.000 0.929 63 K CB 0.186 32.712 32.500 0.042 0.000 0.714 63 K HN 0.526 nan 8.250 nan 0.000 0.443 64 Y N -0.064 120.196 120.300 -0.067 0.000 2.581 64 Y HA 0.188 4.738 4.550 0.000 0.000 0.337 64 Y C -1.075 174.752 175.900 -0.122 0.000 1.108 64 Y CA -1.192 56.858 58.100 -0.083 0.000 1.033 64 Y CB 1.404 39.825 38.460 -0.064 0.000 1.318 64 Y HN 0.113 nan 8.280 nan 0.000 0.459 65 T N 0.424 114.496 114.554 -0.804 0.000 2.874 65 T HA 0.527 4.877 4.350 0.000 0.000 0.281 65 T C 0.586 174.813 174.700 -0.788 0.000 0.994 65 T CA -0.146 61.501 62.100 -0.757 0.000 1.015 65 T CB 0.886 69.193 68.868 -0.936 0.000 1.028 65 T HN 1.746 nan 8.240 nan 0.000 0.523 66 G N 2.201 110.724 108.800 -0.462 0.000 2.296 66 G HA2 -0.100 3.860 3.960 0.000 0.000 0.263 66 G HA3 -0.100 3.860 3.960 0.000 0.000 0.263 66 G C -0.181 174.630 174.900 -0.147 0.000 0.887 66 G CA -0.065 44.870 45.100 -0.276 0.000 1.318 66 G HN 1.544 nan 8.290 nan 0.000 0.403 67 N N 0.727 119.375 118.700 -0.088 0.000 3.429 67 N HA 0.084 4.824 4.740 0.000 0.000 0.221 67 N C 0.781 176.273 175.510 -0.031 0.000 1.195 67 N CA -0.017 53.034 53.050 0.001 0.000 0.938 67 N CB 0.381 38.944 38.487 0.126 0.000 1.609 67 N HN 0.346 nan 8.380 nan 0.000 0.704 68 K N 0.591 120.961 120.400 -0.050 0.000 2.668 68 K HA -0.366 3.954 4.320 0.000 0.000 0.200 68 K C 0.678 177.243 176.600 -0.058 0.000 0.763 68 K CA 2.823 59.071 56.287 -0.065 0.000 1.047 68 K CB -0.632 31.828 32.500 -0.067 0.000 1.288 68 K HN 0.616 nan 8.250 nan 0.000 0.608 69 D N -0.402 119.972 120.400 -0.043 0.000 2.126 69 D HA -0.198 4.442 4.640 0.000 0.000 0.190 69 D C 1.894 178.161 176.300 -0.054 0.000 1.001 69 D CA 1.798 55.774 54.000 -0.041 0.000 0.841 69 D CB -0.382 40.402 40.800 -0.027 0.000 0.949 69 D HN 0.511 nan 8.370 nan 0.000 0.446 70 A N 1.204 123.980 122.820 -0.073 0.000 1.940 70 A HA -0.081 4.239 4.320 0.000 0.000 0.219 70 A C 2.369 179.894 177.584 -0.099 0.000 1.176 70 A CA 2.428 54.400 52.037 -0.108 0.000 0.631 70 A CB -0.723 18.171 19.000 -0.176 0.000 0.814 70 A HN 0.261 nan 8.150 nan 0.000 0.446 71 A N 0.070 122.836 122.820 -0.090 0.000 1.873 71 A HA 0.067 4.387 4.320 0.000 0.000 0.218 71 A C 2.495 180.055 177.584 -0.040 0.000 1.193 71 A CA 2.402 54.397 52.037 -0.070 0.000 0.629 71 A CB -1.198 17.759 19.000 -0.072 0.000 0.826 71 A HN 1.232 nan 8.150 nan 0.000 0.447 72 A N -0.768 122.028 122.820 -0.040 0.000 2.125 72 A HA 0.233 4.553 4.320 0.000 0.000 0.219 72 A C 2.285 179.859 177.584 -0.017 0.000 1.156 72 A CA 1.856 53.879 52.037 -0.024 0.000 0.671 72 A CB -0.706 18.276 19.000 -0.031 0.000 0.794 72 A HN 0.994 nan 8.150 nan 0.000 0.459 73 A N -0.819 121.982 122.820 -0.031 0.000 1.874 73 A HA 0.112 4.432 4.320 0.000 0.000 0.214 73 A C 2.142 179.714 177.584 -0.020 0.000 1.189 73 A CA 1.361 53.380 52.037 -0.029 0.000 0.615 73 A CB -0.802 18.169 19.000 -0.047 0.000 0.830 73 A HN 0.310 nan 8.150 nan 0.000 0.443 74 V N 0.243 120.140 119.914 -0.029 0.000 2.407 74 V HA -0.184 3.936 4.120 0.000 0.000 0.248 74 V C 2.772 178.882 176.094 0.026 0.000 1.055 74 V CA 1.902 64.195 62.300 -0.013 0.000 1.049 74 V CB -1.323 30.482 31.823 -0.029 0.000 0.662 74 V HN 0.625 nan 8.190 nan 0.000 0.455 75 G N -0.410 108.413 108.800 0.038 0.000 2.545 75 G HA2 -0.385 3.575 3.960 0.000 0.000 0.217 75 G HA3 -0.385 3.575 3.960 0.000 0.000 0.217 75 G C 1.607 176.551 174.900 0.073 0.000 1.218 75 G CA 1.417 46.565 45.100 0.080 0.000 0.787 75 G HN 0.475 nan 8.290 nan 0.000 0.571 76 K N 0.435 120.861 120.400 0.043 0.000 1.987 76 K HA -0.083 4.237 4.320 0.000 0.000 0.216 76 K C 2.874 179.497 176.600 0.038 0.000 1.051 76 K CA 1.582 57.891 56.287 0.036 0.000 0.942 76 K CB -0.538 31.972 32.500 0.015 0.000 0.722 76 K HN 0.230 nan 8.250 nan 0.000 0.444 77 A N 0.683 123.517 122.820 0.025 0.000 1.879 77 A HA -0.312 4.008 4.320 0.000 0.000 0.222 77 A C 2.278 179.884 177.584 0.036 0.000 1.368 77 A CA 3.415 55.465 52.037 0.022 0.000 0.707 77 A CB -1.675 17.332 19.000 0.011 0.000 0.846 77 A HN 0.351 nan 8.150 nan 0.000 0.468 78 V N -1.871 118.070 119.914 0.046 0.000 2.332 78 V HA -0.143 3.977 4.120 0.000 0.000 0.248 78 V C 2.712 178.844 176.094 0.064 0.000 1.055 78 V CA 2.315 64.647 62.300 0.052 0.000 1.038 78 V CB -2.066 29.793 31.823 0.059 0.000 0.651 78 V HN 0.825 nan 8.190 nan 0.000 0.450 79 A N 1.873 124.746 122.820 0.087 0.000 1.869 79 A HA -0.306 4.014 4.320 0.000 0.000 0.218 79 A C 2.233 179.858 177.584 0.068 0.000 1.203 79 A CA 2.689 54.786 52.037 0.100 0.000 0.638 79 A CB -0.781 18.288 19.000 0.115 0.000 0.831 79 A HN 0.827 nan 8.150 nan 0.000 0.450 80 E N -0.224 120.006 120.200 0.050 0.000 2.007 80 E HA -0.254 4.096 4.350 0.000 0.000 0.194 80 E C 2.138 178.757 176.600 0.032 0.000 0.999 80 E CA 1.291 57.713 56.400 0.036 0.000 0.811 80 E CB -0.476 29.240 29.700 0.026 0.000 0.762 80 E HN 0.581 nan 8.360 nan 0.000 0.450 81 R N 1.077 121.595 120.500 0.029 0.000 2.133 81 R HA -0.186 4.154 4.340 0.000 0.000 0.247 81 R C 2.469 178.786 176.300 0.027 0.000 1.151 81 R CA 1.774 57.889 56.100 0.025 0.000 0.971 81 R CB -0.602 29.712 30.300 0.023 0.000 0.866 81 R HN 0.323 nan 8.270 nan 0.000 0.447 82 A N 0.883 123.724 122.820 0.035 0.000 1.855 82 A HA -0.095 4.225 4.320 0.000 0.000 0.215 82 A C 2.064 179.670 177.584 0.037 0.000 1.191 82 A CA 0.827 52.886 52.037 0.036 0.000 0.613 82 A CB -0.527 18.501 19.000 0.047 0.000 0.829 82 A HN 0.171 nan 8.150 nan 0.000 0.442 83 L N -0.044 121.204 121.223 0.042 0.000 2.081 83 L HA -0.220 4.120 4.340 0.000 0.000 0.212 83 L C 2.320 179.206 176.870 0.028 0.000 1.080 83 L CA 2.567 57.430 54.840 0.038 0.000 0.754 83 L CB -1.179 40.904 42.059 0.039 0.000 0.893 83 L HN 0.573 nan 8.230 nan 0.000 0.433 84 E N 0.253 120.468 120.200 0.025 0.000 2.035 84 E HA -0.245 4.105 4.350 0.000 0.000 0.204 84 E C 1.882 178.493 176.600 0.018 0.000 1.025 84 E CA 1.713 58.124 56.400 0.019 0.000 0.835 84 E CB -0.024 29.687 29.700 0.018 0.000 0.764 84 E HN 0.265 nan 8.360 nan 0.000 0.457 85 K N -0.998 119.413 120.400 0.019 0.000 2.616 85 K HA -0.005 4.315 4.320 0.000 0.000 0.192 85 K C 0.965 177.575 176.600 0.017 0.000 1.031 85 K CA 0.655 56.952 56.287 0.016 0.000 1.004 85 K CB 0.225 32.734 32.500 0.015 0.000 0.810 85 K HN 0.440 nan 8.250 nan 0.000 0.497 86 G N 1.336 110.148 108.800 0.020 0.000 2.195 86 G HA2 -0.211 3.749 3.960 0.000 0.000 0.246 86 G HA3 -0.211 3.749 3.960 0.000 0.000 0.246 86 G C 0.214 175.129 174.900 0.025 0.000 0.984 86 G CA -0.321 44.791 45.100 0.020 0.000 0.633 86 G HN 0.195 nan 8.290 nan 0.000 0.525 87 I N 1.223 121.809 120.570 0.027 0.000 2.517 87 I HA 0.496 4.666 4.170 0.000 0.000 0.285 87 I C 0.518 176.662 176.117 0.045 0.000 1.106 87 I CA 0.528 61.847 61.300 0.032 0.000 1.402 87 I CB 0.812 38.830 38.000 0.029 0.000 1.399 87 I HN 0.340 nan 8.210 nan 0.000 0.535 88 K N 5.112 125.542 120.400 0.051 0.000 2.556 88 K HA 0.255 4.575 4.320 0.000 0.000 0.274 88 K C -1.494 175.150 176.600 0.073 0.000 0.966 88 K CA -0.563 55.765 56.287 0.068 0.000 0.865 88 K CB 1.671 34.203 32.500 0.054 0.000 1.444 88 K HN 0.580 nan 8.250 nan 0.000 0.433 89 D N 1.204 121.665 120.400 0.102 0.000 4.847 89 D HA -0.131 4.509 4.640 0.000 0.000 0.237 89 D C -0.926 175.430 176.300 0.094 0.000 1.164 89 D CA 1.408 55.469 54.000 0.102 0.000 1.196 89 D CB -0.338 40.501 40.800 0.066 0.000 0.717 89 D HN 0.422 nan 8.370 nan 0.000 0.348 90 V N -0.546 119.443 119.914 0.125 0.000 3.165 90 V HA 0.893 5.013 4.120 0.000 0.000 0.309 90 V C -0.146 175.987 176.094 0.065 0.000 1.267 90 V CA -0.608 61.725 62.300 0.056 0.000 1.067 90 V CB 2.526 34.341 31.823 -0.012 0.000 1.082 90 V HN 0.332 nan 8.190 nan 0.000 0.451 91 S N 0.508 116.209 115.700 0.002 0.000 2.532 91 S HA 0.752 5.222 4.470 0.000 0.000 0.301 91 S C -1.161 173.414 174.600 -0.043 0.000 1.083 91 S CA -0.241 57.977 58.200 0.030 0.000 1.025 91 S CB 1.466 64.685 63.200 0.032 0.000 1.056 91 S HN 0.800 nan 8.310 nan 0.000 0.494 92 F N 2.813 122.668 119.950 -0.159 0.000 2.405 92 F HA 0.397 4.924 4.527 -0.000 0.000 0.355 92 F C -0.097 175.668 175.800 -0.059 0.000 1.121 92 F CA -0.861 57.013 58.000 -0.210 0.000 1.112 92 F CB 0.746 39.669 39.000 -0.130 0.000 1.126 92 F HN 0.432 nan 8.300 nan 0.000 0.481 93 D N 5.146 125.212 120.400 -0.557 0.000 2.472 93 D HA 0.214 4.854 4.640 0.000 0.000 0.234 93 D C 0.694 176.751 176.300 -0.405 0.000 1.088 93 D CA -0.544 53.259 54.000 -0.328 0.000 0.882 93 D CB 0.665 41.352 40.800 -0.189 0.000 1.037 93 D HN 0.572 nan 8.370 nan 0.000 0.520 94 R N 1.163 121.568 120.500 -0.157 0.000 2.355 94 R HA 0.031 4.371 4.340 0.000 0.000 0.219 94 R C 0.702 177.130 176.300 0.213 0.000 1.107 94 R CA 0.311 56.478 56.100 0.111 0.000 1.021 94 R CB -0.687 29.849 30.300 0.393 0.000 0.852 94 R HN 0.212 nan 8.270 nan 0.000 0.475 95 S N -0.240 115.513 115.700 0.089 0.000 3.559 95 S HA -0.171 4.299 4.470 0.000 0.000 0.369 95 S C 1.246 175.863 174.600 0.028 0.000 0.987 95 S CA 0.770 59.027 58.200 0.096 0.000 1.187 95 S CB -1.848 61.458 63.200 0.176 0.000 0.914 95 S HN 0.979 nan 8.310 nan 0.000 0.480 96 G N -0.914 107.882 108.800 -0.006 0.000 2.268 96 G HA2 -0.295 3.665 3.960 0.000 0.000 0.240 96 G HA3 -0.295 3.665 3.960 0.000 0.000 0.240 96 G C -0.006 174.799 174.900 -0.158 0.000 1.010 96 G CA 0.020 45.035 45.100 -0.141 0.000 0.618 96 G HN 0.648 nan 8.290 nan 0.000 0.516 97 F N 1.883 121.882 119.950 0.082 0.000 2.399 97 F HA 0.515 5.042 4.527 0.000 0.000 0.342 97 F C 1.072 176.957 175.800 0.141 0.000 1.106 97 F CA -0.284 57.775 58.000 0.097 0.000 1.196 97 F CB 0.870 39.924 39.000 0.090 0.000 1.163 97 F HN 0.083 nan 8.300 nan 0.000 0.547 98 Q N 2.635 122.616 119.800 0.302 0.000 2.271 98 Q HA -0.037 4.303 4.340 0.000 0.000 0.273 98 Q C -0.863 175.336 176.000 0.331 0.000 1.051 98 Q CA -0.356 55.602 55.803 0.257 0.000 0.901 98 Q CB 0.279 29.115 28.738 0.164 0.000 1.174 98 Q HN 0.687 nan 8.270 nan 0.000 0.385 99 Y N 6.667 127.108 120.300 0.236 0.000 2.733 99 Y HA -0.118 4.432 4.550 0.000 0.000 0.359 99 Y C 0.436 176.478 175.900 0.237 0.000 1.242 99 Y CA 1.313 59.557 58.100 0.240 0.000 1.715 99 Y CB -0.251 38.335 38.460 0.210 0.000 1.365 99 Y HN 0.743 nan 8.280 nan 0.000 0.488 100 H N 1.542 120.479 119.070 -0.221 0.000 1.868 100 H HA 0.084 4.640 4.556 0.000 0.000 0.128 100 H C 1.107 176.333 175.328 -0.170 0.000 1.004 100 H CA 0.791 56.729 56.048 -0.184 0.000 0.631 100 H CB -0.248 29.505 29.762 -0.015 0.000 0.500 100 H HN 0.654 nan 8.280 nan 0.000 0.286 101 G N 1.750 110.268 108.800 -0.469 0.000 2.832 101 G HA2 0.063 4.023 3.960 0.000 0.000 0.187 101 G HA3 0.063 4.023 3.960 0.000 0.000 0.187 101 G C 1.232 175.943 174.900 -0.315 0.000 1.817 101 G CA 0.257 45.028 45.100 -0.549 0.000 0.896 101 G HN 0.318 nan 8.290 nan 0.000 0.453 102 R N 0.323 120.717 120.500 -0.176 0.000 2.275 102 R HA 0.067 4.407 4.340 0.000 0.000 0.199 102 R C 2.375 178.604 176.300 -0.119 0.000 0.989 102 R CA 0.849 56.866 56.100 -0.138 0.000 1.016 102 R CB -0.250 29.983 30.300 -0.111 0.000 0.918 102 R HN 0.344 nan 8.270 nan 0.000 0.473 103 V N -0.100 119.746 119.914 -0.114 0.000 2.453 103 V HA -0.227 3.893 4.120 0.000 0.000 0.247 103 V C 2.397 178.399 176.094 -0.154 0.000 1.048 103 V CA 1.630 63.918 62.300 -0.021 0.000 1.049 103 V CB -0.774 31.099 31.823 0.084 0.000 0.672 103 V HN 0.204 nan 8.190 nan 0.000 0.457 104 Q N 1.184 120.740 119.800 -0.407 0.000 2.079 104 Q HA 0.058 4.398 4.340 0.000 0.000 0.200 104 Q C 1.500 177.342 176.000 -0.263 0.000 0.974 104 Q CA 1.154 56.600 55.803 -0.594 0.000 0.840 104 Q CB -0.308 28.057 28.738 -0.622 0.000 0.898 104 Q HN 0.756 nan 8.270 nan 0.000 0.430 105 A N -0.010 122.697 122.820 -0.189 0.000 2.433 105 A HA 0.178 4.498 4.320 0.000 0.000 0.250 105 A C 1.016 178.574 177.584 -0.043 0.000 1.113 105 A CA 0.374 52.349 52.037 -0.102 0.000 0.794 105 A CB -0.103 18.840 19.000 -0.096 0.000 1.067 105 A HN 0.883 nan 8.150 nan 0.000 0.510 106 L N -1.581 119.643 121.223 0.001 0.000 3.470 106 L HA -0.343 3.997 4.340 0.000 0.000 0.128 106 L C 1.909 178.866 176.870 0.144 0.000 4.405 106 L CA 3.971 58.855 54.840 0.073 0.000 0.603 106 L CB -2.034 40.082 42.059 0.095 0.000 3.528 106 L HN 1.760 nan 8.230 nan 0.000 0.821 107 A N -0.451 122.446 122.820 0.128 0.000 1.849 107 A HA -0.253 4.067 4.320 0.000 0.000 0.217 107 A C 1.803 179.433 177.584 0.078 0.000 1.202 107 A CA 2.529 54.638 52.037 0.119 0.000 0.629 107 A CB -1.202 17.680 19.000 -0.197 0.000 0.834 107 A HN 0.824 nan 8.150 nan 0.000 0.447 108 D N -0.118 120.266 120.400 -0.026 0.000 2.221 108 D HA -0.054 4.586 4.640 0.000 0.000 0.204 108 D C 2.105 178.382 176.300 -0.037 0.000 0.982 108 D CA 1.383 55.344 54.000 -0.064 0.000 0.857 108 D CB -0.423 40.339 40.800 -0.065 0.000 0.934 108 D HN 0.473 nan 8.370 nan 0.000 0.475 109 A N 1.047 123.872 122.820 0.008 0.000 1.873 109 A HA -0.015 4.305 4.320 0.000 0.000 0.215 109 A C 2.337 179.952 177.584 0.052 0.000 1.186 109 A CA 2.052 54.103 52.037 0.023 0.000 0.616 109 A CB -0.764 18.256 19.000 0.033 0.000 0.823 109 A HN 0.232 nan 8.150 nan 0.000 0.442 110 A N -0.559 122.341 122.820 0.133 0.000 2.019 110 A HA -0.145 4.175 4.320 0.000 0.000 0.219 110 A C 2.214 179.849 177.584 0.084 0.000 1.164 110 A CA 1.569 53.733 52.037 0.212 0.000 0.644 110 A CB -0.517 18.780 19.000 0.495 0.000 0.805 110 A HN 0.453 nan 8.150 nan 0.000 0.449 111 R N 0.711 121.153 120.500 -0.097 0.000 2.187 111 R HA -0.129 4.211 4.340 0.000 0.000 0.215 111 R C 0.233 176.488 176.300 -0.076 0.000 1.106 111 R CA 1.689 57.674 56.100 -0.191 0.000 0.869 111 R CB -1.032 29.131 30.300 -0.229 0.000 0.789 111 R HN 0.416 nan 8.270 nan 0.000 0.447 112 E N -0.054 120.110 120.200 -0.059 0.000 2.847 112 E HA -0.036 4.314 4.350 0.000 0.000 0.290 112 E C -0.087 176.507 176.600 -0.009 0.000 1.103 112 E CA 0.678 57.058 56.400 -0.033 0.000 1.173 112 E CB -0.245 29.437 29.700 -0.030 0.000 1.045 112 E HN 0.473 nan 8.360 nan 0.000 0.461 113 A N -0.281 122.539 122.820 -0.000 0.000 1.782 113 A HA 0.434 4.754 4.320 0.000 0.000 0.177 113 A C 1.512 179.112 177.584 0.027 0.000 2.025 113 A CA 0.332 52.381 52.037 0.021 0.000 1.604 113 A CB 0.025 19.051 19.000 0.043 0.000 1.619 113 A HN 0.547 nan 8.150 nan 0.000 0.290 114 G N -1.036 107.780 108.800 0.027 0.000 2.901 114 G HA2 0.107 4.067 3.960 0.000 0.000 0.194 114 G HA3 0.107 4.067 3.960 0.000 0.000 0.194 114 G C -0.102 174.832 174.900 0.057 0.000 1.020 114 G CA 0.036 45.155 45.100 0.033 0.000 0.787 114 G HN 0.768 nan 8.290 nan 0.000 0.477 115 L N 1.555 122.844 121.223 0.109 0.000 2.490 115 L HA 0.519 4.859 4.340 0.000 0.000 0.274 115 L C 0.401 177.381 176.870 0.183 0.000 1.201 115 L CA 0.506 55.474 54.840 0.213 0.000 0.869 115 L CB 1.074 43.375 42.059 0.403 0.000 1.123 115 L HN 0.246 nan 8.230 nan 0.000 0.484 116 Q N 4.706 124.645 119.800 0.232 0.000 2.430 116 Q HA 0.594 4.934 4.340 0.000 0.000 0.245 116 Q C -1.146 175.033 176.000 0.299 0.000 1.021 116 Q CA 0.103 55.994 55.803 0.147 0.000 0.867 116 Q CB 0.665 29.462 28.738 0.100 0.000 1.210 116 Q HN 0.413 nan 8.270 nan 0.000 0.487 117 F N 0.000 119.961 119.950 0.018 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 0.017 0.000 1.383 117 F CB 0.000 39.040 39.000 0.066 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574