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 1vt2_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 0.000 176.299 176.300 -0.001 0.000 2.045 2 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 2 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 3 K N -0.115 120.284 120.400 -0.001 0.000 11.046 3 K HA -0.348 3.972 4.320 0.000 0.000 0.528 3 K C 1.326 177.920 176.600 -0.011 0.000 0.384 3 K CA 2.277 58.566 56.287 0.005 0.000 1.939 3 K CB -1.101 31.412 32.500 0.023 0.000 0.775 3 K HN 0.231 nan 8.250 nan 0.000 1.232 4 K N 0.225 120.622 120.400 -0.006 0.000 2.067 4 K HA 0.224 4.544 4.320 0.000 0.000 0.203 4 K C 1.748 178.326 176.600 -0.036 0.000 1.048 4 K CA 1.559 57.835 56.287 -0.018 0.000 0.954 4 K CB 0.001 32.504 32.500 0.006 0.000 0.737 4 K HN 0.280 nan 8.250 nan 0.000 0.444 5 S N 0.414 116.100 115.700 -0.025 0.000 2.493 5 S HA -0.126 4.344 4.470 0.000 0.000 0.243 5 S C 1.601 176.179 174.600 -0.036 0.000 0.991 5 S CA 0.983 59.167 58.200 -0.028 0.000 0.957 5 S CB -0.201 62.988 63.200 -0.018 0.000 0.756 5 S HN 0.445 nan 8.310 nan 0.000 0.521 6 A N 1.667 124.461 122.820 -0.042 0.000 1.887 6 A HA 0.139 4.459 4.320 0.000 0.000 0.210 6 A C 1.958 179.494 177.584 -0.081 0.000 1.221 6 A CA 0.585 52.592 52.037 -0.050 0.000 0.635 6 A CB -0.484 18.492 19.000 -0.039 0.000 0.881 6 A HN 0.367 nan 8.150 nan 0.000 0.456 7 R N -0.138 120.291 120.500 -0.118 0.000 2.171 7 R HA -0.216 4.124 4.340 0.000 0.000 0.226 7 R C 1.882 178.074 176.300 -0.180 0.000 1.113 7 R CA 2.386 58.360 56.100 -0.210 0.000 0.887 7 R CB -0.794 29.309 30.300 -0.329 0.000 0.830 7 R HN 0.338 nan 8.270 nan 0.000 0.432 8 I N 1.289 121.771 120.570 -0.146 0.000 2.181 8 I HA -0.451 3.719 4.170 0.000 0.000 0.240 8 I C 2.646 178.709 176.117 -0.089 0.000 1.006 8 I CA 2.624 63.859 61.300 -0.108 0.000 1.284 8 I CB -0.656 37.301 38.000 -0.072 0.000 0.990 8 I HN 0.436 nan 8.210 nan 0.000 0.408 9 R N 0.884 121.340 120.500 -0.072 0.000 2.120 9 R HA -0.148 4.192 4.340 0.000 0.000 0.234 9 R C 2.261 178.528 176.300 -0.056 0.000 1.123 9 R CA 1.355 57.422 56.100 -0.055 0.000 0.975 9 R CB -0.701 29.573 30.300 -0.044 0.000 0.866 9 R HN 0.324 nan 8.270 nan 0.000 0.446 10 R N 0.759 121.218 120.500 -0.068 0.000 2.113 10 R HA -0.149 4.191 4.340 0.000 0.000 0.244 10 R C 2.313 178.579 176.300 -0.056 0.000 1.142 10 R CA 1.993 58.057 56.100 -0.060 0.000 0.953 10 R CB -0.462 29.794 30.300 -0.073 0.000 0.860 10 R HN 0.437 nan 8.270 nan 0.000 0.438 11 A N 0.056 122.833 122.820 -0.072 0.000 2.178 11 A HA 0.012 4.332 4.320 0.000 0.000 0.211 11 A C 1.775 179.328 177.584 -0.052 0.000 1.157 11 A CA 0.677 52.676 52.037 -0.064 0.000 0.780 11 A CB -0.088 18.866 19.000 -0.076 0.000 0.828 11 A HN 0.220 nan 8.150 nan 0.000 0.476 12 T N -0.482 114.042 114.554 -0.050 0.000 3.098 12 T HA -0.071 4.279 4.350 0.000 0.000 0.266 12 T C 1.777 176.457 174.700 -0.033 0.000 1.145 12 T CA 1.306 63.382 62.100 -0.040 0.000 1.092 12 T CB -0.187 68.658 68.868 -0.038 0.000 0.908 12 T HN 0.637 nan 8.240 nan 0.000 0.526 13 R N 0.358 120.837 120.500 -0.034 0.000 2.189 13 R HA 0.297 4.637 4.340 0.000 0.000 0.203 13 R C 2.282 178.564 176.300 -0.029 0.000 1.012 13 R CA 0.749 56.832 56.100 -0.029 0.000 1.015 13 R CB -0.103 30.181 30.300 -0.026 0.000 0.938 13 R HN 0.307 nan 8.270 nan 0.000 0.472 14 A N 1.071 123.870 122.820 -0.035 0.000 1.901 14 A HA 0.061 4.381 4.320 0.000 0.000 0.210 14 A C 2.015 179.579 177.584 -0.034 0.000 1.208 14 A CA 0.275 52.289 52.037 -0.037 0.000 0.644 14 A CB -0.142 18.829 19.000 -0.048 0.000 0.863 14 A HN 0.258 nan 8.150 nan 0.000 0.454 15 R N -0.643 119.836 120.500 -0.035 0.000 2.082 15 R HA -0.112 4.228 4.340 0.000 0.000 0.234 15 R C 2.322 178.608 176.300 -0.022 0.000 1.136 15 R CA 1.701 57.784 56.100 -0.029 0.000 0.935 15 R CB -0.338 29.944 30.300 -0.030 0.000 0.842 15 R HN 0.270 nan 8.270 nan 0.000 0.430 16 R N 1.099 121.585 120.500 -0.023 0.000 2.152 16 R HA -0.026 4.314 4.340 0.000 0.000 0.232 16 R C 1.986 178.276 176.300 -0.017 0.000 1.117 16 R CA 1.259 57.348 56.100 -0.019 0.000 0.981 16 R CB -0.081 30.207 30.300 -0.020 0.000 0.870 16 R HN 0.028 nan 8.270 nan 0.000 0.451 17 K N -0.084 120.304 120.400 -0.019 0.000 2.167 17 K HA 0.009 4.329 4.320 0.000 0.000 0.203 17 K C 1.568 178.159 176.600 -0.016 0.000 1.052 17 K CA 0.834 57.110 56.287 -0.018 0.000 0.956 17 K CB 0.012 32.499 32.500 -0.021 0.000 0.735 17 K HN 0.249 nan 8.250 nan 0.000 0.451 18 L N 0.540 121.753 121.223 -0.017 0.000 2.552 18 L HA -0.088 4.252 4.340 0.000 0.000 0.227 18 L C 1.957 178.822 176.870 -0.008 0.000 1.146 18 L CA 0.518 55.351 54.840 -0.012 0.000 0.858 18 L CB 0.047 42.100 42.059 -0.011 0.000 0.969 18 L HN 0.134 nan 8.230 nan 0.000 0.451 19 Q N -0.455 119.338 119.800 -0.010 0.000 2.384 19 Q HA -0.086 4.254 4.340 0.000 0.000 0.207 19 Q C 1.607 177.602 176.000 -0.008 0.000 0.904 19 Q CA 0.402 56.200 55.803 -0.008 0.000 0.933 19 Q CB 0.443 29.175 28.738 -0.010 0.000 1.077 19 Q HN 0.320 nan 8.270 nan 0.000 0.522 20 E N -0.999 119.195 120.200 -0.009 0.000 2.479 20 E HA 0.076 4.426 4.350 0.000 0.000 0.193 20 E C 0.559 177.154 176.600 -0.008 0.000 1.049 20 E CA 0.145 56.539 56.400 -0.009 0.000 0.870 20 E CB 0.412 30.106 29.700 -0.010 0.000 0.944 20 E HN 0.339 nan 8.360 nan 0.000 0.492 21 L N -2.019 119.200 121.223 -0.007 0.000 2.691 21 L HA 0.438 4.778 4.340 0.000 0.000 0.185 21 L C 1.216 178.085 176.870 -0.002 0.000 1.081 21 L CA 0.270 55.107 54.840 -0.005 0.000 0.865 21 L CB 0.577 42.632 42.059 -0.007 0.000 1.370 21 L HN 0.222 nan 8.230 nan 0.000 0.488 22 G N -0.261 108.539 108.800 0.000 0.000 2.456 22 G HA2 0.238 4.198 3.960 0.000 0.000 0.204 22 G HA3 0.238 4.198 3.960 0.000 0.000 0.204 22 G C 0.012 174.918 174.900 0.010 0.000 1.193 22 G CA -0.447 44.656 45.100 0.005 0.000 1.220 22 G HN 1.045 nan 8.290 nan 0.000 0.565 23 A N -2.326 120.502 122.820 0.014 0.000 6.319 23 A HA 0.416 4.736 4.320 0.000 0.000 0.281 23 A C 1.142 178.744 177.584 0.029 0.000 2.002 23 A CA 2.758 54.809 52.037 0.023 0.000 0.752 23 A CB -1.889 17.126 19.000 0.026 0.000 1.139 23 A HN 2.958 nan 8.150 nan 0.000 0.391 24 T N -1.757 112.824 114.554 0.043 0.000 2.912 24 T HA 0.758 5.108 4.350 0.000 0.000 0.288 24 T C -0.156 174.587 174.700 0.072 0.000 1.030 24 T CA -0.263 61.868 62.100 0.052 0.000 1.020 24 T CB 1.353 70.254 68.868 0.056 0.000 1.056 24 T HN 0.993 nan 8.240 nan 0.000 0.480 25 R N 0.908 121.449 120.500 0.068 0.000 2.720 25 R HA 0.628 4.968 4.340 0.000 0.000 0.272 25 R C -0.832 175.541 176.300 0.123 0.000 0.991 25 R CA -1.105 55.043 56.100 0.081 0.000 1.010 25 R CB 1.060 31.378 30.300 0.031 0.000 1.141 25 R HN 0.458 nan 8.270 nan 0.000 0.494 26 L N 2.557 123.889 121.223 0.182 0.000 2.701 26 L HA 0.213 4.553 4.340 0.000 0.000 0.237 26 L C -0.738 176.230 176.870 0.164 0.000 1.204 26 L CA -0.457 54.544 54.840 0.268 0.000 1.109 26 L CB 0.924 43.338 42.059 0.591 0.000 1.409 26 L HN 0.404 nan 8.230 nan 0.000 0.428 27 V N 2.835 122.807 119.914 0.097 0.000 2.726 27 V HA -0.123 3.997 4.120 0.000 0.000 0.251 27 V C 0.821 177.013 176.094 0.165 0.000 0.966 27 V CA 0.670 63.019 62.300 0.081 0.000 1.185 27 V CB -0.266 31.594 31.823 0.062 0.000 1.006 27 V HN 0.426 nan 8.190 nan 0.000 0.473 28 V N 6.567 126.576 119.914 0.159 0.000 2.356 28 V HA 0.198 4.318 4.120 0.000 0.000 0.258 28 V C 0.505 176.771 176.094 0.287 0.000 1.065 28 V CA -0.308 62.142 62.300 0.251 0.000 0.935 28 V CB 0.389 32.398 31.823 0.311 0.000 1.061 28 V HN 0.867 nan 8.190 nan 0.000 0.484 29 H N 7.671 126.862 119.070 0.202 0.000 2.746 29 H HA 0.322 4.878 4.556 0.000 0.000 0.269 29 H C 0.571 175.965 175.328 0.110 0.000 1.248 29 H CA -0.626 55.541 56.048 0.199 0.000 1.258 29 H CB 0.389 30.210 29.762 0.098 0.000 1.441 29 H HN 0.782 nan 8.280 nan 0.000 0.508 30 R N 2.638 122.790 120.500 -0.579 0.000 2.784 30 R HA 0.062 4.402 4.340 0.000 0.000 0.266 30 R C -0.617 175.324 176.300 -0.598 0.000 1.044 30 R CA 0.450 56.150 56.100 -0.668 0.000 1.151 30 R CB 0.677 30.338 30.300 -1.066 0.000 1.037 30 R HN 0.656 nan 8.270 nan 0.000 0.478 31 T N 2.100 116.486 114.554 -0.279 0.000 3.159 31 T HA 0.247 4.597 4.350 0.000 0.000 0.343 31 T C -2.391 172.282 174.700 -0.044 0.000 1.364 31 T CA -1.391 60.642 62.100 -0.111 0.000 1.102 31 T CB 1.700 70.610 68.868 0.069 0.000 1.263 31 T HN 0.414 nan 8.240 nan 0.000 0.477 32 P HA -0.094 nan 4.420 nan 0.000 0.219 32 P C 0.961 178.293 177.300 0.053 0.000 1.149 32 P CA 1.176 64.303 63.100 0.046 0.000 0.835 32 P CB 0.173 31.918 31.700 0.075 0.000 0.778 33 R N -3.224 117.290 120.500 0.023 0.000 2.476 33 R HA 0.161 4.501 4.340 0.000 0.000 0.276 33 R C -0.005 176.066 176.300 -0.381 0.000 0.941 33 R CA 0.086 56.113 56.100 -0.122 0.000 1.088 33 R CB 0.407 30.764 30.300 0.095 0.000 1.216 33 R HN 0.280 nan 8.270 nan 0.000 0.533 34 H N -1.695 117.233 119.070 -0.236 0.000 2.984 34 H HA 0.501 5.057 4.556 0.000 0.000 0.277 34 H C -1.256 173.912 175.328 -0.266 0.000 1.502 34 H CA -0.565 55.306 56.048 -0.295 0.000 1.195 34 H CB 1.526 31.119 29.762 -0.282 0.000 1.866 34 H HN -0.188 nan 8.280 nan 0.000 0.594 35 I N 1.073 121.499 120.570 -0.240 0.000 2.722 35 I HA 0.211 4.381 4.170 0.000 0.000 0.292 35 I C -1.360 174.576 176.117 -0.301 0.000 1.267 35 I CA -0.475 60.720 61.300 -0.175 0.000 1.036 35 I CB 1.583 39.498 38.000 -0.143 0.000 1.281 35 I HN 0.588 nan 8.210 nan 0.000 0.423 36 Y N 3.148 123.474 120.300 0.045 0.000 2.659 36 Y HA 0.872 5.422 4.550 0.000 0.000 0.333 36 Y C 0.269 176.231 175.900 0.103 0.000 1.064 36 Y CA -0.968 57.185 58.100 0.089 0.000 1.141 36 Y CB 2.184 40.728 38.460 0.141 0.000 1.316 36 Y HN 0.636 nan 8.280 nan 0.000 0.509 37 A N 1.309 124.294 122.820 0.276 0.000 2.565 37 A HA 0.628 4.948 4.320 0.000 0.000 0.298 37 A C -1.785 175.904 177.584 0.175 0.000 1.062 37 A CA -0.825 51.342 52.037 0.217 0.000 0.723 37 A CB 1.377 20.478 19.000 0.169 0.000 1.282 37 A HN 0.666 nan 8.150 nan 0.000 0.400 38 Q N 0.601 120.498 119.800 0.161 0.000 2.482 38 Q HA 0.751 5.091 4.340 0.000 0.000 0.286 38 Q C -1.649 174.416 176.000 0.107 0.000 1.007 38 Q CA -1.102 54.771 55.803 0.118 0.000 0.801 38 Q CB 2.169 30.965 28.738 0.096 0.000 1.455 38 Q HN 0.579 nan 8.270 nan 0.000 0.398 39 V N 2.174 122.137 119.914 0.082 0.000 2.384 39 V HA 0.514 4.634 4.120 0.000 0.000 0.287 39 V C -0.670 175.456 176.094 0.054 0.000 1.020 39 V CA -0.463 61.882 62.300 0.075 0.000 0.850 39 V CB 1.345 33.209 31.823 0.068 0.000 0.987 39 V HN 0.622 nan 8.190 nan 0.000 0.436 40 I N 4.569 125.168 120.570 0.050 0.000 2.448 40 I HA 0.547 4.717 4.170 0.000 0.000 0.281 40 I C 0.672 176.807 176.117 0.030 0.000 1.027 40 I CA -0.583 60.737 61.300 0.033 0.000 1.111 40 I CB 1.669 39.683 38.000 0.024 0.000 1.236 40 I HN 0.659 nan 8.210 nan 0.000 0.452 41 A N 7.556 130.391 122.820 0.025 0.000 2.536 41 A HA 0.201 4.521 4.320 0.000 0.000 0.234 41 A C -2.141 175.452 177.584 0.016 0.000 1.076 41 A CA -0.613 51.437 52.037 0.022 0.000 0.769 41 A CB -0.638 18.372 19.000 0.018 0.000 1.020 41 A HN 0.515 nan 8.150 nan 0.000 0.508 42 P HA 0.008 nan 4.420 nan 0.000 0.240 42 P C -0.014 177.289 177.300 0.005 0.000 1.594 42 P CA 1.052 64.157 63.100 0.009 0.000 1.184 42 P CB -0.178 31.527 31.700 0.008 0.000 1.915 43 N N 0.607 119.310 118.700 0.004 0.000 2.050 43 N HA -0.023 4.717 4.740 0.000 0.000 0.293 43 N C 1.211 176.720 175.510 -0.002 0.000 1.155 43 N CA 0.973 54.023 53.050 0.001 0.000 0.731 43 N CB -0.468 38.020 38.487 0.002 0.000 1.741 43 N HN 0.275 nan 8.380 nan 0.000 0.662 44 G N 0.543 109.342 108.800 -0.001 0.000 2.320 44 G HA2 -0.388 3.572 3.960 0.000 0.000 0.242 44 G HA3 -0.388 3.572 3.960 0.000 0.000 0.242 44 G C 0.922 175.818 174.900 -0.006 0.000 1.033 44 G CA 1.443 46.539 45.100 -0.006 0.000 0.620 44 G HN 0.810 nan 8.290 nan 0.000 0.517 45 S N 0.552 116.250 115.700 -0.004 0.000 2.315 45 S HA 0.129 4.599 4.470 0.000 0.000 0.196 45 S C 1.050 175.649 174.600 -0.001 0.000 1.045 45 S CA 1.259 59.456 58.200 -0.005 0.000 1.055 45 S CB -0.318 62.879 63.200 -0.004 0.000 0.963 45 S HN 0.680 nan 8.310 nan 0.000 0.439 46 E N 1.249 121.451 120.200 0.002 0.000 2.558 46 E HA 0.062 4.412 4.350 0.000 0.000 0.255 46 E C -1.292 175.314 176.600 0.010 0.000 0.968 46 E CA -0.106 56.297 56.400 0.006 0.000 0.939 46 E CB 0.446 30.150 29.700 0.007 0.000 0.921 46 E HN 0.260 nan 8.360 nan 0.000 0.477 47 V N 7.893 127.814 119.914 0.012 0.000 2.304 47 V HA 0.048 4.168 4.120 0.000 0.000 0.269 47 V C 1.357 177.465 176.094 0.022 0.000 1.036 47 V CA -0.243 62.068 62.300 0.018 0.000 0.840 47 V CB 0.802 32.636 31.823 0.018 0.000 1.036 47 V HN 0.828 nan 8.190 nan 0.000 0.466 48 L N 4.245 125.483 121.223 0.025 0.000 1.970 48 L HA -0.035 4.305 4.340 0.000 0.000 0.212 48 L C 0.527 177.414 176.870 0.028 0.000 1.071 48 L CA 1.629 56.485 54.840 0.026 0.000 0.751 48 L CB 0.091 42.167 42.059 0.029 0.000 0.889 48 L HN 0.452 nan 8.230 nan 0.000 0.432 49 V N -2.186 117.749 119.914 0.036 0.000 3.114 49 V HA 0.815 4.935 4.120 0.000 0.000 0.308 49 V C -0.967 175.155 176.094 0.048 0.000 1.168 49 V CA -0.592 61.731 62.300 0.037 0.000 1.015 49 V CB 1.803 33.647 31.823 0.036 0.000 1.050 49 V HN 0.166 nan 8.190 nan 0.000 0.433 50 A N 1.667 124.516 122.820 0.048 0.000 2.547 50 A HA 0.933 5.253 4.320 0.000 0.000 0.298 50 A C -0.914 176.705 177.584 0.058 0.000 1.062 50 A CA 0.135 52.210 52.037 0.062 0.000 0.748 50 A CB 1.431 20.471 19.000 0.066 0.000 1.288 50 A HN 2.026 nan 8.150 nan 0.000 0.396 51 A N 1.392 124.251 122.820 0.064 0.000 2.414 51 A HA 0.966 5.286 4.320 0.000 0.000 0.306 51 A C 0.025 177.639 177.584 0.050 0.000 1.054 51 A CA 0.122 52.186 52.037 0.045 0.000 0.724 51 A CB 1.581 20.596 19.000 0.023 0.000 1.267 51 A HN 1.433 nan 8.150 nan 0.000 0.418 52 S N -0.633 115.077 115.700 0.018 0.000 4.205 52 S HA 0.661 5.131 4.470 0.000 0.000 0.268 52 S C 1.103 175.637 174.600 -0.109 0.000 1.082 52 S CA 0.394 58.564 58.200 -0.049 0.000 1.431 52 S CB 0.810 63.995 63.200 -0.025 0.000 1.370 52 S HN 1.289 nan 8.310 nan 0.000 0.740 53 T N -1.885 112.554 114.554 -0.192 0.000 3.176 53 T HA 0.161 4.511 4.350 0.000 0.000 0.259 53 T C 1.650 176.333 174.700 -0.028 0.000 0.978 53 T CA 0.810 62.841 62.100 -0.115 0.000 1.050 53 T CB -0.672 68.109 68.868 -0.144 0.000 1.136 53 T HN 0.225 nan 8.240 nan 0.000 0.465 54 V N 2.098 121.991 119.914 -0.036 0.000 2.527 54 V HA -0.073 4.047 4.120 0.000 0.000 0.255 54 V C 0.884 176.981 176.094 0.004 0.000 1.081 54 V CA 1.575 63.869 62.300 -0.009 0.000 1.092 54 V CB -0.990 30.760 31.823 -0.122 0.000 0.673 54 V HN 0.622 nan 8.190 nan 0.000 0.470 55 E N 0.112 120.309 120.200 -0.006 0.000 2.458 55 E HA -0.083 4.267 4.350 0.000 0.000 0.264 55 E C 1.018 177.620 176.600 0.003 0.000 1.097 55 E CA 0.015 56.417 56.400 0.004 0.000 0.973 55 E CB 0.199 29.900 29.700 0.003 0.000 0.963 55 E HN 0.149 nan 8.360 nan 0.000 0.451 56 K N 1.312 121.715 120.400 0.005 0.000 2.305 56 K HA -0.003 4.317 4.320 0.000 0.000 0.199 56 K C 1.262 177.861 176.600 -0.000 0.000 1.047 56 K CA 0.654 56.944 56.287 0.004 0.000 0.976 56 K CB 0.104 32.608 32.500 0.006 0.000 0.765 56 K HN 0.528 nan 8.250 nan 0.000 0.474 57 A N 0.492 123.310 122.820 -0.002 0.000 2.261 57 A HA 0.080 4.400 4.320 0.000 0.000 0.208 57 A C 1.159 178.736 177.584 -0.011 0.000 1.223 57 A CA 0.481 52.515 52.037 -0.005 0.000 0.833 57 A CB -0.198 18.800 19.000 -0.004 0.000 0.830 57 A HN 0.236 nan 8.150 nan 0.000 0.483 58 I N -2.801 117.760 120.570 -0.015 0.000 4.916 58 I HA 0.177 4.347 4.170 0.000 0.000 0.335 58 I C 2.083 178.186 176.117 -0.023 0.000 1.274 58 I CA 0.760 62.046 61.300 -0.023 0.000 1.365 58 I CB -0.137 37.842 38.000 -0.035 0.000 1.395 58 I HN 0.060 nan 8.210 nan 0.000 0.485 59 A N 0.730 123.542 122.820 -0.015 0.000 2.186 59 A HA -0.151 4.169 4.320 0.000 0.000 0.219 59 A C 2.104 179.683 177.584 -0.009 0.000 1.159 59 A CA 1.505 53.535 52.037 -0.010 0.000 0.680 59 A CB -0.437 18.565 19.000 0.004 0.000 0.787 59 A HN 0.387 nan 8.150 nan 0.000 0.467 60 E N -0.738 119.456 120.200 -0.010 0.000 2.033 60 E HA -0.137 4.213 4.350 0.000 0.000 0.189 60 E C 1.488 178.082 176.600 -0.010 0.000 0.979 60 E CA 1.056 57.452 56.400 -0.008 0.000 0.802 60 E CB -0.070 29.626 29.700 -0.007 0.000 0.763 60 E HN 0.791 nan 8.360 nan 0.000 0.449 61 Q N 0.533 120.324 119.800 -0.015 0.000 2.225 61 Q HA 0.131 4.471 4.340 0.000 0.000 0.259 61 Q C -0.756 175.231 176.000 -0.022 0.000 0.872 61 Q CA -0.187 55.606 55.803 -0.017 0.000 1.042 61 Q CB 0.457 29.184 28.738 -0.017 0.000 1.142 61 Q HN -0.039 nan 8.270 nan 0.000 0.463 62 L N 1.434 122.643 121.223 -0.024 0.000 2.295 62 L HA 0.317 4.657 4.340 0.000 0.000 0.281 62 L C 0.451 177.309 176.870 -0.020 0.000 1.018 62 L CA 0.099 54.917 54.840 -0.036 0.000 0.841 62 L CB 1.342 43.367 42.059 -0.057 0.000 1.218 62 L HN 0.110 nan 8.230 nan 0.000 0.424 63 K N 4.722 125.121 120.400 -0.002 0.000 2.021 63 K HA -0.077 4.243 4.320 0.000 0.000 0.205 63 K C -0.739 175.915 176.600 0.091 0.000 1.047 63 K CA 1.079 57.383 56.287 0.029 0.000 0.943 63 K CB 0.185 32.701 32.500 0.027 0.000 0.725 63 K HN 0.554 nan 8.250 nan 0.000 0.439 64 Y N 0.459 120.702 120.300 -0.095 0.000 2.361 64 Y HA 0.135 4.685 4.550 0.000 0.000 0.328 64 Y C 0.313 176.105 175.900 -0.179 0.000 1.044 64 Y CA -0.722 57.299 58.100 -0.131 0.000 1.085 64 Y CB 1.510 39.908 38.460 -0.103 0.000 1.194 64 Y HN 0.075 nan 8.280 nan 0.000 0.438 65 T N 0.655 114.784 114.554 -0.709 0.000 3.139 65 T HA 0.128 4.478 4.350 0.000 0.000 0.267 65 T C 0.805 175.137 174.700 -0.613 0.000 1.164 65 T CA 0.883 62.578 62.100 -0.674 0.000 1.075 65 T CB -0.276 67.955 68.868 -1.061 0.000 0.904 65 T HN 0.825 nan 8.240 nan 0.000 0.540 66 G N 0.772 109.130 108.800 -0.736 0.000 3.164 66 G HA2 0.560 4.520 3.960 0.000 0.000 0.312 66 G HA3 0.560 4.520 3.960 0.000 0.000 0.312 66 G C -1.079 173.794 174.900 -0.046 0.000 1.530 66 G CA -0.619 44.257 45.100 -0.372 0.000 1.079 66 G HN 0.286 nan 8.290 nan 0.000 0.527 67 N N 0.773 119.450 118.700 -0.039 0.000 3.127 67 N HA 0.140 4.880 4.740 0.000 0.000 0.239 67 N C 0.972 176.470 175.510 -0.020 0.000 1.407 67 N CA -0.749 52.316 53.050 0.025 0.000 0.891 67 N CB 1.464 39.996 38.487 0.076 0.000 1.447 67 N HN 0.124 nan 8.380 nan 0.000 0.507 68 K N 0.275 120.666 120.400 -0.015 0.000 2.144 68 K HA -0.220 4.100 4.320 0.000 0.000 0.209 68 K C 0.313 176.887 176.600 -0.042 0.000 1.047 68 K CA 2.366 58.633 56.287 -0.033 0.000 0.927 68 K CB -0.133 32.348 32.500 -0.031 0.000 0.716 68 K HN 0.526 nan 8.250 nan 0.000 0.454 69 D N -0.062 120.317 120.400 -0.036 0.000 2.077 69 D HA -0.090 4.550 4.640 0.000 0.000 0.197 69 D C 1.900 178.166 176.300 -0.057 0.000 0.983 69 D CA 1.771 55.745 54.000 -0.043 0.000 0.841 69 D CB -0.698 40.082 40.800 -0.033 0.000 0.992 69 D HN 0.316 nan 8.370 nan 0.000 0.450 70 A N 0.890 123.668 122.820 -0.070 0.000 1.915 70 A HA -0.184 4.136 4.320 0.000 0.000 0.220 70 A C 1.767 179.299 177.584 -0.087 0.000 1.198 70 A CA 2.184 54.162 52.037 -0.098 0.000 0.647 70 A CB -0.961 17.949 19.000 -0.150 0.000 0.825 70 A HN 0.266 nan 8.150 nan 0.000 0.456 71 A N -2.051 120.723 122.820 -0.076 0.000 3.118 71 A HA 0.609 4.929 4.320 0.000 0.000 0.256 71 A C 0.847 178.394 177.584 -0.062 0.000 1.667 71 A CA 0.956 52.956 52.037 -0.061 0.000 1.338 71 A CB -0.995 17.970 19.000 -0.058 0.000 1.127 71 A HN 1.740 nan 8.150 nan 0.000 0.634 72 A N -0.942 121.839 122.820 -0.065 0.000 2.127 72 A HA 0.358 4.678 4.320 0.000 0.000 0.175 72 A C 1.804 179.346 177.584 -0.070 0.000 2.115 72 A CA 0.894 52.885 52.037 -0.076 0.000 1.590 72 A CB -1.309 17.646 19.000 -0.074 0.000 1.457 72 A HN 1.484 nan 8.150 nan 0.000 0.310 73 A N 0.392 123.175 122.820 -0.062 0.000 1.902 73 A HA 0.088 4.408 4.320 0.000 0.000 0.217 73 A C 1.891 179.443 177.584 -0.054 0.000 1.181 73 A CA 2.221 54.224 52.037 -0.056 0.000 0.623 73 A CB -0.895 18.072 19.000 -0.055 0.000 0.818 73 A HN 0.986 nan 8.150 nan 0.000 0.443 74 V N -0.151 119.731 119.914 -0.054 0.000 3.078 74 V HA -0.105 4.015 4.120 0.000 0.000 0.265 74 V C 2.474 178.546 176.094 -0.037 0.000 1.122 74 V CA 1.487 63.762 62.300 -0.041 0.000 1.141 74 V CB -1.113 30.689 31.823 -0.035 0.000 0.735 74 V HN 0.617 nan 8.190 nan 0.000 0.498 75 G N 0.311 109.075 108.800 -0.060 0.000 2.426 75 G HA2 -0.187 3.773 3.960 0.000 0.000 0.214 75 G HA3 -0.187 3.773 3.960 0.000 0.000 0.214 75 G C 1.525 176.375 174.900 -0.083 0.000 1.156 75 G CA 0.684 45.730 45.100 -0.090 0.000 0.802 75 G HN 0.501 nan 8.290 nan 0.000 0.534 76 K N 1.321 121.679 120.400 -0.069 0.000 2.103 76 K HA 0.110 4.430 4.320 0.000 0.000 0.207 76 K C 2.464 179.039 176.600 -0.041 0.000 1.048 76 K CA 1.710 57.963 56.287 -0.056 0.000 0.930 76 K CB -0.514 31.957 32.500 -0.047 0.000 0.716 76 K HN 0.180 nan 8.250 nan 0.000 0.444 77 A N 0.251 123.051 122.820 -0.034 0.000 1.823 77 A HA -0.056 4.264 4.320 0.000 0.000 0.214 77 A C 2.292 179.868 177.584 -0.013 0.000 1.225 77 A CA 1.724 53.749 52.037 -0.020 0.000 0.604 77 A CB -1.071 17.920 19.000 -0.016 0.000 0.878 77 A HN 0.085 nan 8.150 nan 0.000 0.450 78 V N 0.436 120.345 119.914 -0.007 0.000 2.277 78 V HA -0.365 3.755 4.120 0.000 0.000 0.253 78 V C 3.047 179.139 176.094 -0.004 0.000 1.067 78 V CA 2.394 64.698 62.300 0.007 0.000 1.047 78 V CB -1.559 30.277 31.823 0.023 0.000 0.649 78 V HN 0.654 nan 8.190 nan 0.000 0.447 79 A N -0.739 122.063 122.820 -0.030 0.000 1.908 79 A HA -0.246 4.074 4.320 0.000 0.000 0.218 79 A C 2.238 179.810 177.584 -0.019 0.000 1.181 79 A CA 1.942 53.957 52.037 -0.037 0.000 0.627 79 A CB -0.416 18.542 19.000 -0.069 0.000 0.818 79 A HN 0.600 nan 8.150 nan 0.000 0.445 80 E N -0.154 120.036 120.200 -0.017 0.000 2.015 80 E HA -0.169 4.181 4.350 0.000 0.000 0.191 80 E C 2.315 178.915 176.600 -0.001 0.000 0.991 80 E CA 1.262 57.656 56.400 -0.010 0.000 0.802 80 E CB -0.364 29.329 29.700 -0.011 0.000 0.759 80 E HN 0.658 nan 8.360 nan 0.000 0.447 81 R N 0.791 121.292 120.500 0.003 0.000 2.096 81 R HA -0.047 4.293 4.340 0.000 0.000 0.235 81 R C 2.406 178.714 176.300 0.014 0.000 1.127 81 R CA 1.147 57.253 56.100 0.009 0.000 0.968 81 R CB -0.435 29.873 30.300 0.013 0.000 0.861 81 R HN 0.090 nan 8.270 nan 0.000 0.440 82 A N 1.491 124.321 122.820 0.017 0.000 1.940 82 A HA -0.153 4.167 4.320 0.000 0.000 0.219 82 A C 2.087 179.682 177.584 0.019 0.000 1.176 82 A CA 1.129 53.180 52.037 0.023 0.000 0.631 82 A CB -0.369 18.649 19.000 0.029 0.000 0.814 82 A HN 0.235 nan 8.150 nan 0.000 0.446 83 L N -0.566 120.664 121.223 0.011 0.000 2.376 83 L HA -0.026 4.314 4.340 0.000 0.000 0.219 83 L C 2.103 178.978 176.870 0.009 0.000 1.133 83 L CA 1.619 56.464 54.840 0.009 0.000 0.816 83 L CB -0.339 41.721 42.059 0.002 0.000 0.933 83 L HN 0.455 nan 8.230 nan 0.000 0.449 84 E N 0.001 120.206 120.200 0.009 0.000 2.001 84 E HA -0.183 4.167 4.350 0.000 0.000 0.193 84 E C 1.767 178.373 176.600 0.010 0.000 0.994 84 E CA 0.998 57.403 56.400 0.008 0.000 0.815 84 E CB 0.078 29.783 29.700 0.008 0.000 0.770 84 E HN 0.308 nan 8.360 nan 0.000 0.453 85 K N -0.688 119.719 120.400 0.012 0.000 2.442 85 K HA -0.048 4.272 4.320 0.000 0.000 0.198 85 K C 1.251 177.860 176.600 0.014 0.000 1.042 85 K CA 0.884 57.179 56.287 0.013 0.000 0.958 85 K CB 0.162 32.671 32.500 0.015 0.000 0.766 85 K HN 0.434 nan 8.250 nan 0.000 0.474 86 G N 1.104 109.913 108.800 0.015 0.000 2.179 86 G HA2 -0.166 3.794 3.960 0.000 0.000 0.220 86 G HA3 -0.166 3.794 3.960 0.000 0.000 0.220 86 G C 0.217 175.130 174.900 0.020 0.000 0.990 86 G CA -0.268 44.842 45.100 0.016 0.000 0.646 86 G HN 0.183 nan 8.290 nan 0.000 0.517 87 I N 2.313 122.897 120.570 0.024 0.000 2.553 87 I HA 0.136 4.306 4.170 0.000 0.000 0.295 87 I C 1.098 177.237 176.117 0.037 0.000 1.128 87 I CA 0.646 61.964 61.300 0.030 0.000 2.128 87 I CB -1.172 36.848 38.000 0.033 0.000 1.543 87 I HN 0.498 nan 8.210 nan 0.000 0.970 88 K N 2.709 123.130 120.400 0.035 0.000 2.138 88 K HA 0.508 4.828 4.320 0.000 0.000 0.263 88 K C -0.566 176.063 176.600 0.049 0.000 0.965 88 K CA -0.701 55.612 56.287 0.042 0.000 0.868 88 K CB 1.876 34.397 32.500 0.034 0.000 1.083 88 K HN 0.190 nan 8.250 nan 0.000 0.443 89 D N 0.460 120.900 120.400 0.067 0.000 4.704 89 D HA -0.143 4.497 4.640 0.000 0.000 0.225 89 D C -0.723 175.617 176.300 0.067 0.000 1.436 89 D CA 0.846 54.887 54.000 0.068 0.000 1.085 89 D CB -0.471 40.356 40.800 0.045 0.000 0.518 89 D HN 0.673 nan 8.370 nan 0.000 0.246 90 V N -0.244 119.721 119.914 0.085 0.000 5.034 90 V HA 0.858 4.978 4.120 0.000 0.000 0.317 90 V C -0.058 176.079 176.094 0.071 0.000 1.693 90 V CA 0.079 62.424 62.300 0.075 0.000 0.804 90 V CB 1.206 33.085 31.823 0.093 0.000 1.196 90 V HN 0.660 nan 8.190 nan 0.000 0.448 91 S N -0.138 115.625 115.700 0.105 0.000 2.588 91 S HA 0.828 5.298 4.470 0.000 0.000 0.275 91 S C -1.745 172.998 174.600 0.238 0.000 1.130 91 S CA -0.158 58.100 58.200 0.098 0.000 0.855 91 S CB 2.304 65.527 63.200 0.039 0.000 1.116 91 S HN 0.856 nan 8.310 nan 0.000 0.472 92 F N 2.946 122.919 119.950 0.039 0.000 2.427 92 F HA 0.390 4.917 4.527 0.000 0.000 0.348 92 F C -0.561 175.290 175.800 0.085 0.000 1.125 92 F CA -1.245 56.835 58.000 0.133 0.000 0.989 92 F CB 0.853 40.021 39.000 0.279 0.000 1.165 92 F HN 0.533 nan 8.300 nan 0.000 0.442 93 D N 6.492 126.669 120.400 -0.372 0.000 2.456 93 D HA 0.112 4.752 4.640 0.000 0.000 0.219 93 D C 1.219 177.178 176.300 -0.568 0.000 1.126 93 D CA -0.309 53.484 54.000 -0.345 0.000 0.890 93 D CB 0.750 41.463 40.800 -0.145 0.000 1.025 93 D HN 0.830 nan 8.370 nan 0.000 0.511 94 R N 1.503 121.706 120.500 -0.495 0.000 2.293 94 R HA -0.057 4.283 4.340 0.000 0.000 0.219 94 R C 0.535 176.836 176.300 0.001 0.000 1.091 94 R CA 0.417 56.355 56.100 -0.270 0.000 1.004 94 R CB -0.285 30.044 30.300 0.049 0.000 0.865 94 R HN 0.234 nan 8.270 nan 0.000 0.469 95 S N -0.364 115.312 115.700 -0.040 0.000 3.812 95 S HA -0.096 4.374 4.470 0.000 0.000 0.341 95 S C 1.032 175.562 174.600 -0.117 0.000 1.057 95 S CA 0.702 58.906 58.200 0.007 0.000 1.015 95 S CB -1.744 61.561 63.200 0.174 0.000 0.893 95 S HN 1.040 nan 8.310 nan 0.000 0.476 96 G N -0.341 108.391 108.800 -0.113 0.000 2.377 96 G HA2 -0.357 3.603 3.960 0.000 0.000 0.250 96 G HA3 -0.357 3.603 3.960 0.000 0.000 0.250 96 G C 0.044 174.832 174.900 -0.185 0.000 1.039 96 G CA 0.461 45.447 45.100 -0.191 0.000 0.625 96 G HN 0.733 nan 8.290 nan 0.000 0.526 97 F N 2.086 122.057 119.950 0.035 0.000 2.495 97 F HA 0.542 5.069 4.527 0.000 0.000 0.365 97 F C 1.069 176.919 175.800 0.083 0.000 1.090 97 F CA -0.226 57.803 58.000 0.049 0.000 1.235 97 F CB 0.683 39.714 39.000 0.052 0.000 1.119 97 F HN 0.250 nan 8.300 nan 0.000 0.562 98 Q N 1.801 121.758 119.800 0.261 0.000 2.394 98 Q HA -0.148 4.192 4.340 0.000 0.000 0.303 98 Q C -0.734 175.456 176.000 0.316 0.000 1.117 98 Q CA 0.603 56.544 55.803 0.231 0.000 0.966 98 Q CB 0.116 28.952 28.738 0.163 0.000 1.275 98 Q HN 0.607 nan 8.270 nan 0.000 0.429 99 Y N 4.600 125.022 120.300 0.204 0.000 2.767 99 Y HA 0.109 4.659 4.550 0.000 0.000 0.354 99 Y C 0.239 176.277 175.900 0.230 0.000 1.292 99 Y CA 0.208 58.447 58.100 0.231 0.000 1.749 99 Y CB -0.127 38.465 38.460 0.221 0.000 1.841 99 Y HN 0.800 nan 8.280 nan 0.000 0.454 100 H N -0.011 119.029 119.070 -0.049 0.000 2.089 100 H HA 0.314 4.870 4.556 0.000 0.000 0.206 100 H C 0.944 176.219 175.328 -0.087 0.000 0.872 100 H CA 1.045 57.063 56.048 -0.048 0.000 0.979 100 H CB 0.346 30.128 29.762 0.034 0.000 1.266 100 H HN 0.602 nan 8.280 nan 0.000 0.389 101 G N 0.737 109.605 108.800 0.113 0.000 3.434 101 G HA2 0.149 4.109 3.960 0.000 0.000 0.192 101 G HA3 0.149 4.109 3.960 0.000 0.000 0.192 101 G C 1.112 175.977 174.900 -0.060 0.000 1.704 101 G CA -0.171 44.938 45.100 0.014 0.000 0.936 101 G HN 0.224 nan 8.290 nan 0.000 0.623 102 R N -0.715 119.772 120.500 -0.023 0.000 2.190 102 R HA -0.199 4.141 4.340 0.000 0.000 0.255 102 R C 2.563 178.834 176.300 -0.048 0.000 1.143 102 R CA 1.992 58.065 56.100 -0.045 0.000 0.965 102 R CB -0.940 29.331 30.300 -0.048 0.000 0.889 102 R HN 0.245 nan 8.270 nan 0.000 0.448 103 V N 0.569 120.474 119.914 -0.015 0.000 2.343 103 V HA -0.269 3.851 4.120 0.000 0.000 0.247 103 V C 2.389 178.417 176.094 -0.111 0.000 1.051 103 V CA 1.992 64.326 62.300 0.057 0.000 1.036 103 V CB -0.605 31.331 31.823 0.189 0.000 0.654 103 V HN 0.419 nan 8.190 nan 0.000 0.451 104 Q N -0.400 119.188 119.800 -0.353 0.000 2.368 104 Q HA -0.170 4.170 4.340 0.000 0.000 0.210 104 Q C 1.980 177.786 176.000 -0.323 0.000 0.982 104 Q CA 1.510 56.911 55.803 -0.670 0.000 0.884 104 Q CB -0.063 28.337 28.738 -0.564 0.000 0.933 104 Q HN 0.704 nan 8.270 nan 0.000 0.460 105 A N -0.083 122.621 122.820 -0.194 0.000 1.909 105 A HA -0.009 4.311 4.320 0.000 0.000 0.209 105 A C 1.732 179.236 177.584 -0.134 0.000 1.247 105 A CA 0.300 52.255 52.037 -0.137 0.000 0.660 105 A CB -0.548 18.388 19.000 -0.108 0.000 0.910 105 A HN 0.403 nan 8.150 nan 0.000 0.465 106 L N 0.407 121.568 121.223 -0.103 0.000 2.129 106 L HA -0.156 4.184 4.340 0.000 0.000 0.212 106 L C 2.411 179.146 176.870 -0.224 0.000 1.087 106 L CA 1.946 56.724 54.840 -0.103 0.000 0.757 106 L CB -0.812 41.241 42.059 -0.010 0.000 0.896 106 L HN 0.415 nan 8.230 nan 0.000 0.434 107 A N 0.443 123.098 122.820 -0.274 0.000 1.822 107 A HA -0.227 4.093 4.320 0.000 0.000 0.214 107 A C 1.822 179.029 177.584 -0.628 0.000 1.245 107 A CA 1.498 53.191 52.037 -0.575 0.000 0.608 107 A CB -1.347 17.575 19.000 -0.130 0.000 0.896 107 A HN 0.615 nan 8.150 nan 0.000 0.457 108 D N 0.723 120.935 120.400 -0.312 0.000 2.315 108 D HA 0.038 4.678 4.640 0.000 0.000 0.211 108 D C 0.994 177.141 176.300 -0.255 0.000 0.977 108 D CA 0.975 54.825 54.000 -0.250 0.000 0.894 108 D CB -0.554 40.219 40.800 -0.045 0.000 0.910 108 D HN 0.388 nan 8.370 nan 0.000 0.490 109 A N -0.431 122.239 122.820 -0.250 0.000 2.810 109 A HA 0.612 4.932 4.320 0.000 0.000 0.247 109 A C 1.136 178.571 177.584 -0.249 0.000 1.576 109 A CA 0.258 52.176 52.037 -0.198 0.000 1.294 109 A CB -0.730 18.181 19.000 -0.148 0.000 0.976 109 A HN 0.443 nan 8.150 nan 0.000 0.631 110 A N -0.816 121.804 122.820 -0.332 0.000 2.487 110 A HA 0.254 4.574 4.320 0.000 0.000 0.192 110 A C 1.273 178.655 177.584 -0.338 0.000 1.709 110 A CA 0.358 52.190 52.037 -0.341 0.000 1.105 110 A CB 0.004 18.739 19.000 -0.442 0.000 1.081 110 A HN 0.436 nan 8.150 nan 0.000 0.445 111 R N 0.541 120.853 120.500 -0.314 0.000 2.316 111 R HA 0.111 4.451 4.340 0.000 0.000 0.201 111 R C 1.669 177.935 176.300 -0.056 0.000 0.888 111 R CA 1.094 57.114 56.100 -0.132 0.000 1.041 111 R CB 0.180 30.470 30.300 -0.018 0.000 1.115 111 R HN 0.664 nan 8.270 nan 0.000 0.559 112 E N 0.045 120.200 120.200 -0.076 0.000 2.005 112 E HA -0.057 4.293 4.350 0.000 0.000 0.191 112 E C 1.271 177.848 176.600 -0.039 0.000 0.987 112 E CA 1.098 57.471 56.400 -0.044 0.000 0.814 112 E CB -0.236 29.436 29.700 -0.046 0.000 0.772 112 E HN 0.186 nan 8.360 nan 0.000 0.453 113 A N 1.193 123.982 122.820 -0.052 0.000 2.337 113 A HA 0.396 4.716 4.320 0.000 0.000 0.227 113 A C 0.757 178.315 177.584 -0.042 0.000 1.259 113 A CA 0.295 52.308 52.037 -0.040 0.000 0.870 113 A CB 0.077 19.053 19.000 -0.040 0.000 0.927 113 A HN 0.322 nan 8.150 nan 0.000 0.497 114 G N -0.779 107.988 108.800 -0.055 0.000 3.211 114 G HA2 0.533 4.493 3.960 0.000 0.000 0.262 114 G HA3 0.533 4.493 3.960 0.000 0.000 0.262 114 G C 0.171 175.054 174.900 -0.028 0.000 1.352 114 G CA -0.556 44.513 45.100 -0.052 0.000 1.004 114 G HN 0.305 nan 8.290 nan 0.000 0.559 115 L N -1.843 119.372 121.223 -0.014 0.000 2.444 115 L HA 0.405 4.745 4.340 0.000 0.000 0.251 115 L C -0.200 176.707 176.870 0.062 0.000 1.247 115 L CA -0.074 54.781 54.840 0.025 0.000 0.825 115 L CB -0.489 41.596 42.059 0.042 0.000 1.129 115 L HN 0.300 nan 8.230 nan 0.000 0.527 116 Q N 0.906 120.761 119.800 0.091 0.000 2.963 116 Q HA 0.337 4.677 4.340 0.000 0.000 0.262 116 Q C -0.179 175.939 176.000 0.197 0.000 1.318 116 Q CA -0.088 55.793 55.803 0.129 0.000 1.089 116 Q CB -0.325 28.459 28.738 0.077 0.000 1.424 116 Q HN 0.498 nan 8.270 nan 0.000 0.560 117 F N 0.000 119.945 119.950 -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 57.999 58.000 -0.001 0.000 1.383 117 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574