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 2qbg_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 0.000 176.291 176.300 -0.014 0.000 2.045 2 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 2 D CB 0.000 40.792 40.800 -0.012 0.000 0.688 3 K N 3.285 123.681 120.400 -0.008 0.000 2.286 3 K HA -0.236 4.084 4.320 0.000 0.000 0.203 3 K C 1.350 177.935 176.600 -0.025 0.000 1.045 3 K CA 1.050 57.330 56.287 -0.011 0.000 0.935 3 K CB 0.168 32.670 32.500 0.004 0.000 0.737 3 K HN 0.390 nan 8.250 nan 0.000 0.460 4 K N 1.206 121.593 120.400 -0.022 0.000 2.044 4 K HA 0.005 4.325 4.320 0.000 0.000 0.204 4 K C 2.027 178.591 176.600 -0.062 0.000 1.049 4 K CA 1.129 57.393 56.287 -0.038 0.000 0.945 4 K CB 0.069 32.557 32.500 -0.021 0.000 0.724 4 K HN 0.103 nan 8.250 nan 0.000 0.440 5 S N 0.742 116.414 115.700 -0.047 0.000 2.440 5 S HA -0.157 4.313 4.470 0.000 0.000 0.238 5 S C 1.833 176.399 174.600 -0.056 0.000 1.010 5 S CA 1.120 59.291 58.200 -0.049 0.000 0.972 5 S CB -0.189 62.990 63.200 -0.035 0.000 0.774 5 S HN 0.500 nan 8.310 nan 0.000 0.501 6 A N 1.851 124.636 122.820 -0.058 0.000 1.874 6 A HA 0.033 4.353 4.320 0.000 0.000 0.214 6 A C 2.052 179.582 177.584 -0.089 0.000 1.189 6 A CA 1.071 53.072 52.037 -0.061 0.000 0.615 6 A CB -0.517 18.453 19.000 -0.049 0.000 0.830 6 A HN 0.412 nan 8.150 nan 0.000 0.443 7 R N 0.061 120.486 120.500 -0.125 0.000 2.105 7 R HA -0.139 4.201 4.340 0.000 0.000 0.239 7 R C 1.827 178.015 176.300 -0.187 0.000 1.135 7 R CA 1.785 57.763 56.100 -0.203 0.000 0.967 7 R CB -0.497 29.609 30.300 -0.323 0.000 0.861 7 R HN 0.579 nan 8.270 nan 0.000 0.442 8 I N 1.003 121.486 120.570 -0.144 0.000 2.099 8 I HA -0.334 3.836 4.170 0.000 0.000 0.239 8 I C 2.575 178.638 176.117 -0.091 0.000 1.066 8 I CA 1.908 63.138 61.300 -0.117 0.000 1.324 8 I CB -0.483 37.462 38.000 -0.092 0.000 1.037 8 I HN 0.257 nan 8.210 nan 0.000 0.401 9 R N 1.681 122.136 120.500 -0.074 0.000 2.159 9 R HA -0.144 4.196 4.340 0.000 0.000 0.237 9 R C 2.156 178.422 176.300 -0.056 0.000 1.131 9 R CA 1.314 57.380 56.100 -0.057 0.000 0.982 9 R CB -0.664 29.608 30.300 -0.046 0.000 0.868 9 R HN 0.305 nan 8.270 nan 0.000 0.453 10 R N 0.395 120.854 120.500 -0.070 0.000 2.096 10 R HA -0.010 4.330 4.340 0.000 0.000 0.235 10 R C 2.230 178.495 176.300 -0.057 0.000 1.127 10 R CA 1.522 57.585 56.100 -0.062 0.000 0.968 10 R CB -0.302 29.950 30.300 -0.080 0.000 0.861 10 R HN 0.425 nan 8.270 nan 0.000 0.440 11 A N 0.204 122.980 122.820 -0.074 0.000 2.095 11 A HA 0.026 4.346 4.320 0.000 0.000 0.212 11 A C 1.880 179.434 177.584 -0.051 0.000 1.162 11 A CA 0.543 52.543 52.037 -0.063 0.000 0.753 11 A CB -0.168 18.783 19.000 -0.081 0.000 0.840 11 A HN 0.162 nan 8.150 nan 0.000 0.468 12 T N 0.218 114.742 114.554 -0.051 0.000 2.918 12 T HA -0.180 4.170 4.350 0.000 0.000 0.271 12 T C 1.887 176.568 174.700 -0.031 0.000 1.104 12 T CA 1.754 63.829 62.100 -0.041 0.000 1.114 12 T CB -0.249 68.594 68.868 -0.040 0.000 0.855 12 T HN 0.550 nan 8.240 nan 0.000 0.518 13 R N 1.927 122.410 120.500 -0.029 0.000 2.082 13 R HA 0.215 4.555 4.340 0.000 0.000 0.218 13 R C 2.598 178.888 176.300 -0.017 0.000 1.171 13 R CA 1.736 57.824 56.100 -0.020 0.000 0.914 13 R CB -1.293 28.997 30.300 -0.017 0.000 0.806 13 R HN 0.175 nan 8.270 nan 0.000 0.453 14 A N 1.009 123.820 122.820 -0.015 0.000 1.986 14 A HA -0.201 4.119 4.320 0.000 0.000 0.220 14 A C 2.222 179.797 177.584 -0.015 0.000 1.171 14 A CA 1.872 53.903 52.037 -0.010 0.000 0.640 14 A CB -0.675 18.321 19.000 -0.007 0.000 0.811 14 A HN 0.444 nan 8.150 nan 0.000 0.451 15 R N -1.658 118.827 120.500 -0.025 0.000 2.249 15 R HA -0.106 4.234 4.340 0.000 0.000 0.230 15 R C 2.186 178.474 176.300 -0.020 0.000 1.121 15 R CA 1.397 57.480 56.100 -0.028 0.000 0.997 15 R CB -0.122 30.156 30.300 -0.037 0.000 0.867 15 R HN 0.386 nan 8.270 nan 0.000 0.465 16 R N 0.412 120.902 120.500 -0.017 0.000 2.156 16 R HA 0.051 4.391 4.340 0.000 0.000 0.207 16 R C 1.908 178.204 176.300 -0.008 0.000 1.040 16 R CA 0.840 56.932 56.100 -0.013 0.000 1.013 16 R CB 0.010 30.302 30.300 -0.013 0.000 0.931 16 R HN -0.179 nan 8.270 nan 0.000 0.465 17 K N 0.263 120.659 120.400 -0.006 0.000 2.057 17 K HA -0.024 4.296 4.320 0.000 0.000 0.206 17 K C 1.618 178.220 176.600 0.003 0.000 1.050 17 K CA 1.001 57.288 56.287 -0.000 0.000 0.935 17 K CB -0.220 32.282 32.500 0.002 0.000 0.715 17 K HN 0.113 nan 8.250 nan 0.000 0.439 18 L N 1.477 122.701 121.223 0.002 0.000 2.083 18 L HA -0.165 4.175 4.340 0.000 0.000 0.209 18 L C 2.661 179.533 176.870 0.003 0.000 1.083 18 L CA 1.653 56.496 54.840 0.006 0.000 0.752 18 L CB -0.838 41.221 42.059 -0.000 0.000 0.899 18 L HN 0.326 nan 8.230 nan 0.000 0.433 19 Q N -0.773 119.026 119.800 -0.002 0.000 2.046 19 Q HA -0.217 4.123 4.340 0.000 0.000 0.200 19 Q C 2.217 178.217 176.000 0.000 0.000 0.975 19 Q CA 1.504 57.305 55.803 -0.002 0.000 0.836 19 Q CB -0.169 28.565 28.738 -0.006 0.000 0.896 19 Q HN 0.428 nan 8.270 nan 0.000 0.428 20 E N 0.253 120.454 120.200 0.000 0.000 2.086 20 E HA -0.222 4.128 4.350 0.000 0.000 0.200 20 E C 1.848 178.451 176.600 0.004 0.000 1.012 20 E CA 1.699 58.100 56.400 0.002 0.000 0.812 20 E CB -0.128 29.573 29.700 0.001 0.000 0.743 20 E HN 0.508 nan 8.360 nan 0.000 0.453 21 L N -0.907 120.320 121.223 0.007 0.000 2.492 21 L HA 0.168 4.508 4.340 0.000 0.000 0.223 21 L C 1.411 178.287 176.870 0.010 0.000 1.132 21 L CA 0.377 55.223 54.840 0.010 0.000 0.850 21 L CB -0.253 41.815 42.059 0.015 0.000 0.966 21 L HN 0.156 nan 8.230 nan 0.000 0.454 22 G N 1.185 109.990 108.800 0.008 0.000 2.371 22 G HA2 -0.165 3.795 3.960 0.000 0.000 0.299 22 G HA3 -0.165 3.795 3.960 0.000 0.000 0.299 22 G C 0.144 175.050 174.900 0.011 0.000 1.014 22 G CA 0.259 45.363 45.100 0.007 0.000 1.097 22 G HN 0.567 nan 8.290 nan 0.000 0.512 23 A N 0.441 123.270 122.820 0.014 0.000 2.317 23 A HA 0.880 5.200 4.320 0.000 0.000 0.327 23 A C 0.841 178.435 177.584 0.016 0.000 1.178 23 A CA 0.391 52.440 52.037 0.019 0.000 0.817 23 A CB 0.735 19.752 19.000 0.029 0.000 1.189 23 A HN 1.814 nan 8.150 nan 0.000 0.489 24 T N 0.655 115.219 114.554 0.016 0.000 2.736 24 T HA 0.284 4.634 4.350 0.000 0.000 0.275 24 T C 0.341 175.046 174.700 0.009 0.000 0.962 24 T CA -0.162 61.944 62.100 0.010 0.000 1.214 24 T CB -0.736 68.138 68.868 0.010 0.000 0.904 24 T HN 0.802 nan 8.240 nan 0.000 0.529 25 R N 2.616 123.117 120.500 0.002 0.000 2.500 25 R HA 0.604 4.944 4.340 0.000 0.000 0.275 25 R C -0.381 175.909 176.300 -0.016 0.000 1.051 25 R CA -1.202 54.895 56.100 -0.005 0.000 1.088 25 R CB 0.555 30.845 30.300 -0.016 0.000 1.063 25 R HN 0.514 nan 8.270 nan 0.000 0.511 26 L N 3.640 124.850 121.223 -0.023 0.000 2.360 26 L HA 0.291 4.631 4.340 0.000 0.000 0.265 26 L C -1.002 175.838 176.870 -0.049 0.000 1.066 26 L CA -0.659 54.172 54.840 -0.014 0.000 0.929 26 L CB 1.087 43.142 42.059 -0.005 0.000 1.306 26 L HN 0.559 nan 8.230 nan 0.000 0.434 27 V N 3.779 123.667 119.914 -0.043 0.000 2.999 27 V HA 0.201 4.321 4.120 0.000 0.000 0.307 27 V C 0.275 176.362 176.094 -0.011 0.000 1.084 27 V CA 0.002 62.269 62.300 -0.056 0.000 1.155 27 V CB 1.328 33.145 31.823 -0.009 0.000 0.975 27 V HN 0.546 nan 8.190 nan 0.000 0.490 28 V N 4.345 124.250 119.914 -0.015 0.000 2.675 28 V HA 0.329 4.449 4.120 0.000 0.000 0.266 28 V C -0.345 175.820 176.094 0.118 0.000 0.974 28 V CA -0.475 61.864 62.300 0.065 0.000 0.890 28 V CB 0.825 32.702 31.823 0.091 0.000 1.055 28 V HN 1.054 nan 8.190 nan 0.000 0.477 29 H N 6.630 125.715 119.070 0.025 0.000 2.525 29 H HA 0.586 5.142 4.556 0.000 0.000 0.339 29 H C -0.621 174.562 175.328 -0.242 0.000 1.109 29 H CA -0.702 55.343 56.048 -0.004 0.000 1.352 29 H CB 1.295 31.014 29.762 -0.072 0.000 1.461 29 H HN 0.663 nan 8.280 nan 0.000 0.533 30 R N 2.504 122.439 120.500 -0.942 0.000 2.803 30 R HA 0.326 4.666 4.340 0.000 0.000 0.276 30 R C -1.318 174.539 176.300 -0.738 0.000 0.978 30 R CA -0.445 55.049 56.100 -1.010 0.000 0.939 30 R CB 2.110 31.544 30.300 -1.444 0.000 1.179 30 R HN 0.843 nan 8.270 nan 0.000 0.472 31 T N 1.222 115.530 114.554 -0.410 0.000 2.885 31 T HA 0.352 4.702 4.350 0.000 0.000 0.322 31 T C -2.293 172.356 174.700 -0.085 0.000 1.387 31 T CA -1.309 60.686 62.100 -0.176 0.000 1.041 31 T CB 1.708 70.484 68.868 -0.154 0.000 1.287 31 T HN 0.313 nan 8.240 nan 0.000 0.491 32 P HA -0.076 nan 4.420 nan 0.000 0.217 32 P C 1.072 178.338 177.300 -0.057 0.000 1.158 32 P CA 1.300 64.395 63.100 -0.007 0.000 0.887 32 P CB 0.165 31.884 31.700 0.031 0.000 0.792 33 R N -3.155 117.287 120.500 -0.096 0.000 2.362 33 R HA 0.174 4.514 4.340 0.000 0.000 0.227 33 R C 0.440 176.391 176.300 -0.583 0.000 0.905 33 R CA 0.350 56.274 56.100 -0.293 0.000 1.067 33 R CB 0.071 30.230 30.300 -0.235 0.000 1.078 33 R HN 0.350 nan 8.270 nan 0.000 0.516 34 H N -1.407 117.615 119.070 -0.079 0.000 2.977 34 H HA 0.392 4.948 4.556 0.000 0.000 0.350 34 H C -0.956 174.354 175.328 -0.030 0.000 1.238 34 H CA -0.773 55.252 56.048 -0.038 0.000 1.124 34 H CB 1.806 31.663 29.762 0.159 0.000 1.866 34 H HN -0.213 nan 8.280 nan 0.000 0.550 35 I N 2.807 123.472 120.570 0.158 0.000 2.503 35 I HA 0.183 4.353 4.170 0.000 0.000 0.282 35 I C -0.590 175.613 176.117 0.145 0.000 1.059 35 I CA -0.295 61.046 61.300 0.069 0.000 1.081 35 I CB 0.629 38.603 38.000 -0.043 0.000 1.210 35 I HN 0.478 nan 8.210 nan 0.000 0.450 36 Y N 4.176 124.401 120.300 -0.124 0.000 2.480 36 Y HA 0.790 5.340 4.550 0.000 0.000 0.323 36 Y C 0.686 176.575 175.900 -0.019 0.000 1.267 36 Y CA -0.957 57.110 58.100 -0.055 0.000 1.336 36 Y CB 1.874 40.331 38.460 -0.004 0.000 1.361 36 Y HN 0.625 nan 8.280 nan 0.000 0.518 37 A N 1.645 124.563 122.820 0.163 0.000 2.582 37 A HA 0.540 4.860 4.320 0.000 0.000 0.297 37 A C -1.784 175.846 177.584 0.077 0.000 1.059 37 A CA -0.797 51.304 52.037 0.107 0.000 0.705 37 A CB 1.698 20.741 19.000 0.072 0.000 1.279 37 A HN 0.663 nan 8.150 nan 0.000 0.404 38 Q N 0.687 120.525 119.800 0.064 0.000 2.503 38 Q HA 0.542 4.882 4.340 0.000 0.000 0.268 38 Q C -2.055 173.959 176.000 0.023 0.000 0.982 38 Q CA -0.870 54.957 55.803 0.040 0.000 0.907 38 Q CB 1.620 30.389 28.738 0.051 0.000 1.467 38 Q HN 0.736 nan 8.270 nan 0.000 0.394 39 V N 4.120 124.041 119.914 0.011 0.000 2.288 39 V HA 0.341 4.461 4.120 0.000 0.000 0.266 39 V C 0.237 176.332 176.094 0.002 0.000 1.048 39 V CA -0.346 61.955 62.300 0.001 0.000 0.842 39 V CB 0.234 32.054 31.823 -0.005 0.000 1.064 39 V HN 0.628 nan 8.190 nan 0.000 0.472 40 I N 3.283 123.853 120.570 0.001 0.000 2.662 40 I HA 0.513 4.683 4.170 0.000 0.000 0.291 40 I C 1.052 177.168 176.117 -0.001 0.000 1.046 40 I CA -0.145 61.156 61.300 0.000 0.000 1.361 40 I CB 1.110 39.109 38.000 -0.002 0.000 1.429 40 I HN 0.574 nan 8.210 nan 0.000 0.558 41 A N 6.206 129.026 122.820 0.000 0.000 2.296 41 A HA 0.343 4.663 4.320 0.000 0.000 0.264 41 A C -1.677 175.907 177.584 0.000 0.000 1.097 41 A CA -1.069 50.969 52.037 0.001 0.000 0.811 41 A CB -0.326 18.675 19.000 0.001 0.000 1.072 41 A HN 0.563 nan 8.150 nan 0.000 0.495 42 P HA -0.211 nan 4.420 nan 0.000 0.215 42 P C 0.839 178.138 177.300 -0.001 0.000 1.157 42 P CA 1.977 65.078 63.100 0.002 0.000 0.874 42 P CB -0.246 31.456 31.700 0.004 0.000 0.790 43 N N -0.828 117.871 118.700 -0.001 0.000 2.513 43 N HA -0.080 4.660 4.740 0.000 0.000 0.187 43 N C 1.256 176.763 175.510 -0.004 0.000 1.056 43 N CA 1.335 54.384 53.050 -0.002 0.000 0.907 43 N CB -1.660 36.826 38.487 -0.002 0.000 0.954 43 N HN 0.200 nan 8.380 nan 0.000 0.445 44 G N -1.763 107.034 108.800 -0.005 0.000 2.233 44 G HA2 -0.336 3.624 3.960 0.000 0.000 0.270 44 G HA3 -0.336 3.624 3.960 0.000 0.000 0.270 44 G C 0.788 175.684 174.900 -0.007 0.000 1.011 44 G CA 0.822 45.918 45.100 -0.007 0.000 0.762 44 G HN 0.478 nan 8.290 nan 0.000 0.511 45 S N -0.446 115.251 115.700 -0.005 0.000 2.748 45 S HA 0.200 4.670 4.470 0.000 0.000 0.241 45 S C 0.808 175.407 174.600 -0.002 0.000 1.064 45 S CA 0.727 58.925 58.200 -0.004 0.000 0.892 45 S CB 0.288 63.486 63.200 -0.004 0.000 0.810 45 S HN 0.860 nan 8.310 nan 0.000 0.555 46 E N 1.801 122.000 120.200 -0.001 0.000 2.175 46 E HA 0.545 4.895 4.350 0.000 0.000 0.278 46 E C -1.178 175.423 176.600 0.002 0.000 0.969 46 E CA -0.749 55.652 56.400 0.001 0.000 0.796 46 E CB 1.493 31.194 29.700 0.001 0.000 1.104 46 E HN -0.049 nan 8.360 nan 0.000 0.395 47 V N 4.720 124.636 119.914 0.004 0.000 2.465 47 V HA 0.079 4.199 4.120 0.000 0.000 0.279 47 V C 1.319 177.415 176.094 0.004 0.000 1.045 47 V CA -0.531 61.772 62.300 0.005 0.000 0.938 47 V CB 0.788 32.617 31.823 0.010 0.000 0.986 47 V HN 0.790 nan 8.190 nan 0.000 0.467 48 L N 4.653 125.878 121.223 0.003 0.000 2.023 48 L HA 0.063 4.403 4.340 0.000 0.000 0.205 48 L C 0.933 177.804 176.870 0.001 0.000 1.073 48 L CA 1.317 56.159 54.840 0.002 0.000 0.745 48 L CB -0.327 41.733 42.059 0.002 0.000 0.900 48 L HN 0.711 nan 8.230 nan 0.000 0.435 49 V N -3.768 116.147 119.914 0.002 0.000 3.105 49 V HA 0.977 5.097 4.120 0.000 0.000 0.311 49 V C -0.925 175.170 176.094 0.002 0.000 1.282 49 V CA -0.289 62.011 62.300 -0.000 0.000 1.065 49 V CB 1.579 33.401 31.823 -0.002 0.000 1.136 49 V HN 0.125 nan 8.190 nan 0.000 0.469 50 A N -0.519 122.300 122.820 -0.002 0.000 2.550 50 A HA 1.014 5.334 4.320 0.000 0.000 0.295 50 A C -0.663 176.910 177.584 -0.018 0.000 1.001 50 A CA -0.237 51.799 52.037 -0.002 0.000 0.660 50 A CB 0.578 19.579 19.000 0.001 0.000 1.308 50 A HN 2.814 nan 8.150 nan 0.000 0.426 51 A N 0.797 123.601 122.820 -0.027 0.000 2.458 51 A HA 0.704 5.024 4.320 0.000 0.000 0.304 51 A C -0.532 177.004 177.584 -0.080 0.000 1.026 51 A CA 0.481 52.487 52.037 -0.052 0.000 1.021 51 A CB 0.071 19.050 19.000 -0.035 0.000 1.479 51 A HN 2.363 nan 8.150 nan 0.000 0.385 52 S N 0.517 116.123 115.700 -0.157 0.000 2.568 52 S HA 0.669 5.139 4.470 0.000 0.000 0.293 52 S C 1.001 175.431 174.600 -0.284 0.000 1.089 52 S CA 0.035 58.071 58.200 -0.273 0.000 0.945 52 S CB 1.387 64.249 63.200 -0.564 0.000 1.077 52 S HN 1.678 nan 8.310 nan 0.000 0.485 53 T N -2.041 112.360 114.554 -0.255 0.000 3.052 53 T HA -0.091 4.259 4.350 0.000 0.000 0.270 53 T C 1.229 175.795 174.700 -0.224 0.000 1.147 53 T CA 1.009 63.026 62.100 -0.138 0.000 1.089 53 T CB -0.466 68.415 68.868 0.023 0.000 0.875 53 T HN 0.572 nan 8.240 nan 0.000 0.541 54 V N 1.105 120.698 119.914 -0.534 0.000 3.630 54 V HA 0.196 4.316 4.120 0.000 0.000 0.273 54 V C 0.145 176.063 176.094 -0.295 0.000 1.248 54 V CA 0.095 62.038 62.300 -0.594 0.000 1.170 54 V CB -0.827 30.518 31.823 -0.798 0.000 0.899 54 V HN 0.590 nan 8.190 nan 0.000 0.457 55 E N 0.281 120.355 120.200 -0.209 0.000 2.129 55 E HA 0.222 4.572 4.350 0.000 0.000 0.268 55 E C 0.669 177.222 176.600 -0.078 0.000 0.900 55 E CA -0.388 55.936 56.400 -0.127 0.000 0.755 55 E CB 1.684 31.315 29.700 -0.116 0.000 1.117 55 E HN 0.119 nan 8.360 nan 0.000 0.410 56 K N 3.130 123.498 120.400 -0.053 0.000 2.030 56 K HA -0.352 3.968 4.320 0.000 0.000 0.222 56 K C 1.850 178.434 176.600 -0.027 0.000 1.056 56 K CA 2.116 58.386 56.287 -0.029 0.000 0.957 56 K CB -0.307 32.180 32.500 -0.021 0.000 0.727 56 K HN 0.618 nan 8.250 nan 0.000 0.452 57 A N 1.039 123.841 122.820 -0.029 0.000 1.944 57 A HA -0.256 4.064 4.320 0.000 0.000 0.222 57 A C 2.174 179.743 177.584 -0.025 0.000 1.237 57 A CA 2.486 54.508 52.037 -0.025 0.000 0.668 57 A CB -0.763 18.220 19.000 -0.028 0.000 0.830 57 A HN 0.502 nan 8.150 nan 0.000 0.471 58 I N -1.394 119.155 120.570 -0.035 0.000 2.429 58 I HA -0.070 4.100 4.170 0.000 0.000 0.247 58 I C 2.939 179.042 176.117 -0.025 0.000 1.099 58 I CA 0.712 61.992 61.300 -0.034 0.000 1.422 58 I CB -0.492 37.478 38.000 -0.049 0.000 1.112 58 I HN 0.334 nan 8.210 nan 0.000 0.430 59 A N 1.183 123.989 122.820 -0.023 0.000 1.892 59 A HA -0.269 4.051 4.320 0.000 0.000 0.218 59 A C 2.157 179.744 177.584 0.005 0.000 1.188 59 A CA 2.025 54.061 52.037 -0.003 0.000 0.631 59 A CB -0.725 18.282 19.000 0.011 0.000 0.822 59 A HN 0.485 nan 8.150 nan 0.000 0.447 60 E N -0.639 119.562 120.200 0.001 0.000 2.013 60 E HA -0.253 4.097 4.350 0.000 0.000 0.202 60 E C 2.054 178.657 176.600 0.005 0.000 1.018 60 E CA 1.321 57.724 56.400 0.004 0.000 0.834 60 E CB -0.362 29.337 29.700 -0.001 0.000 0.770 60 E HN 0.539 nan 8.360 nan 0.000 0.459 61 Q N -0.042 119.758 119.800 -0.001 0.000 2.449 61 Q HA -0.086 4.254 4.340 0.000 0.000 0.214 61 Q C 0.328 176.328 176.000 0.001 0.000 0.986 61 Q CA 0.648 56.450 55.803 -0.002 0.000 0.893 61 Q CB -0.056 28.678 28.738 -0.006 0.000 0.940 61 Q HN 0.163 nan 8.270 nan 0.000 0.477 62 L N 0.840 122.065 121.223 0.003 0.000 2.325 62 L HA 0.135 4.475 4.340 0.000 0.000 0.279 62 L C 1.386 178.272 176.870 0.027 0.000 1.054 62 L CA 0.268 55.112 54.840 0.006 0.000 0.804 62 L CB 1.374 43.429 42.059 -0.007 0.000 1.200 62 L HN 0.007 nan 8.230 nan 0.000 0.436 63 K N 3.225 123.649 120.400 0.040 0.000 1.975 63 K HA -0.107 4.213 4.320 0.000 0.000 0.210 63 K C -0.581 176.103 176.600 0.140 0.000 1.041 63 K CA 1.160 57.488 56.287 0.069 0.000 0.942 63 K CB 0.164 32.703 32.500 0.064 0.000 0.729 63 K HN 0.434 nan 8.250 nan 0.000 0.439 64 Y N 1.692 121.976 120.300 -0.026 0.000 2.373 64 Y HA 0.194 4.744 4.550 0.000 0.000 0.336 64 Y C -1.207 174.666 175.900 -0.045 0.000 0.979 64 Y CA -1.404 56.672 58.100 -0.038 0.000 1.080 64 Y CB 1.282 39.717 38.460 -0.041 0.000 1.190 64 Y HN 0.218 nan 8.280 nan 0.000 0.446 65 T N 1.884 116.133 114.554 -0.508 0.000 2.829 65 T HA 0.432 4.782 4.350 0.000 0.000 0.293 65 T C 0.828 175.081 174.700 -0.744 0.000 0.970 65 T CA 0.424 62.228 62.100 -0.493 0.000 1.168 65 T CB 0.115 68.752 68.868 -0.384 0.000 0.911 65 T HN 1.807 nan 8.240 nan 0.000 0.535 66 G N 2.779 111.346 108.800 -0.387 0.000 2.452 66 G HA2 -0.240 3.720 3.960 0.000 0.000 0.275 66 G HA3 -0.240 3.720 3.960 0.000 0.000 0.275 66 G C 0.072 174.831 174.900 -0.236 0.000 1.131 66 G CA -0.049 44.869 45.100 -0.304 0.000 1.031 66 G HN 1.049 nan 8.290 nan 0.000 0.511 67 N N 0.112 118.733 118.700 -0.133 0.000 2.433 67 N HA 0.168 4.908 4.740 0.000 0.000 0.270 67 N C 1.373 176.867 175.510 -0.027 0.000 1.354 67 N CA 0.171 53.210 53.050 -0.017 0.000 0.889 67 N CB -0.232 38.291 38.487 0.060 0.000 1.285 67 N HN 0.515 nan 8.380 nan 0.000 0.503 68 K N 0.289 120.655 120.400 -0.056 0.000 11.208 68 K HA -0.303 4.017 4.320 0.000 0.000 0.528 68 K C 0.667 177.235 176.600 -0.054 0.000 0.393 68 K CA 2.643 58.893 56.287 -0.063 0.000 1.921 68 K CB -1.412 31.052 32.500 -0.060 0.000 0.787 68 K HN 0.430 nan 8.250 nan 0.000 1.252 69 D N 0.339 120.716 120.400 -0.038 0.000 2.311 69 D HA -0.060 4.580 4.640 0.000 0.000 0.212 69 D C 1.400 177.682 176.300 -0.030 0.000 0.972 69 D CA 1.575 55.557 54.000 -0.031 0.000 0.887 69 D CB -0.050 40.738 40.800 -0.019 0.000 0.915 69 D HN 0.479 nan 8.370 nan 0.000 0.497 70 A N 0.396 123.195 122.820 -0.035 0.000 1.956 70 A HA 0.493 4.813 4.320 0.000 0.000 0.212 70 A C 2.117 179.666 177.584 -0.059 0.000 1.188 70 A CA 0.645 52.656 52.037 -0.044 0.000 0.675 70 A CB -0.289 18.678 19.000 -0.055 0.000 0.845 70 A HN 0.314 nan 8.150 nan 0.000 0.455 71 A N -0.728 122.050 122.820 -0.069 0.000 2.734 71 A HA 0.652 4.972 4.320 0.000 0.000 0.279 71 A C 1.256 178.808 177.584 -0.053 0.000 1.386 71 A CA 0.786 52.782 52.037 -0.069 0.000 0.987 71 A CB -0.764 18.184 19.000 -0.086 0.000 1.041 71 A HN 0.777 nan 8.150 nan 0.000 0.569 72 A N -0.663 122.130 122.820 -0.044 0.000 1.989 72 A HA 0.551 4.871 4.320 0.000 0.000 0.201 72 A C 2.157 179.725 177.584 -0.027 0.000 1.720 72 A CA 0.986 53.001 52.037 -0.037 0.000 0.956 72 A CB -0.945 18.032 19.000 -0.038 0.000 1.094 72 A HN 1.039 nan 8.150 nan 0.000 0.561 73 A N 0.330 123.135 122.820 -0.026 0.000 1.986 73 A HA -0.059 4.261 4.320 0.000 0.000 0.220 73 A C 2.083 179.654 177.584 -0.023 0.000 1.171 73 A CA 2.096 54.120 52.037 -0.022 0.000 0.640 73 A CB -1.104 17.883 19.000 -0.022 0.000 0.811 73 A HN 0.654 nan 8.150 nan 0.000 0.451 74 V N -0.273 119.624 119.914 -0.028 0.000 2.324 74 V HA -0.229 3.891 4.120 0.000 0.000 0.250 74 V C 2.709 178.795 176.094 -0.014 0.000 1.060 74 V CA 2.059 64.342 62.300 -0.029 0.000 1.042 74 V CB -1.698 30.105 31.823 -0.032 0.000 0.650 74 V HN 0.582 nan 8.190 nan 0.000 0.450 75 G N -0.901 107.894 108.800 -0.007 0.000 2.394 75 G HA2 -0.198 3.762 3.960 0.000 0.000 0.214 75 G HA3 -0.198 3.762 3.960 0.000 0.000 0.214 75 G C 1.624 176.524 174.900 -0.001 0.000 1.176 75 G CA 0.633 45.734 45.100 0.001 0.000 0.786 75 G HN 0.419 nan 8.290 nan 0.000 0.533 76 K N 0.500 120.898 120.400 -0.002 0.000 2.218 76 K HA -0.075 4.245 4.320 0.000 0.000 0.205 76 K C 2.705 179.304 176.600 -0.002 0.000 1.046 76 K CA 1.075 57.362 56.287 0.001 0.000 0.933 76 K CB -0.167 32.331 32.500 -0.004 0.000 0.728 76 K HN 0.279 nan 8.250 nan 0.000 0.454 77 A N 0.432 123.247 122.820 -0.008 0.000 1.832 77 A HA -0.095 4.225 4.320 0.000 0.000 0.214 77 A C 2.172 179.751 177.584 -0.009 0.000 1.204 77 A CA 1.394 53.424 52.037 -0.012 0.000 0.606 77 A CB -0.685 18.303 19.000 -0.020 0.000 0.849 77 A HN 0.101 nan 8.150 nan 0.000 0.445 78 V N 0.510 120.419 119.914 -0.009 0.000 2.453 78 V HA -0.281 3.839 4.120 0.000 0.000 0.252 78 V C 2.887 178.978 176.094 -0.006 0.000 1.068 78 V CA 1.862 64.158 62.300 -0.007 0.000 1.070 78 V CB -1.773 30.049 31.823 -0.001 0.000 0.664 78 V HN 0.626 nan 8.190 nan 0.000 0.461 79 A N 1.481 124.300 122.820 -0.003 0.000 1.827 79 A HA -0.276 4.044 4.320 0.000 0.000 0.215 79 A C 2.273 179.861 177.584 0.007 0.000 1.212 79 A CA 2.129 54.169 52.037 0.005 0.000 0.624 79 A CB -0.751 18.259 19.000 0.017 0.000 0.853 79 A HN 0.702 nan 8.150 nan 0.000 0.450 80 E N -0.555 119.649 120.200 0.007 0.000 2.097 80 E HA -0.320 4.030 4.350 0.000 0.000 0.196 80 E C 2.080 178.682 176.600 0.002 0.000 1.000 80 E CA 1.563 57.966 56.400 0.005 0.000 0.804 80 E CB -0.450 29.252 29.700 0.003 0.000 0.740 80 E HN 0.436 nan 8.360 nan 0.000 0.454 81 R N 1.708 122.207 120.500 -0.002 0.000 2.117 81 R HA -0.109 4.231 4.340 0.000 0.000 0.243 81 R C 1.608 177.907 176.300 -0.002 0.000 1.143 81 R CA 1.734 57.832 56.100 -0.004 0.000 0.968 81 R CB -0.516 29.780 30.300 -0.008 0.000 0.863 81 R HN 0.265 nan 8.270 nan 0.000 0.444 82 A N -1.091 121.729 122.820 -0.001 0.000 2.684 82 A HA 0.327 4.647 4.320 0.000 0.000 0.288 82 A C 0.803 178.390 177.584 0.006 0.000 1.337 82 A CA -0.288 51.750 52.037 0.001 0.000 0.946 82 A CB 0.092 19.090 19.000 -0.004 0.000 1.093 82 A HN 0.318 nan 8.150 nan 0.000 0.543 83 L N -2.239 118.988 121.223 0.007 0.000 2.746 83 L HA 0.316 4.656 4.340 0.000 0.000 0.230 83 L C 1.724 178.599 176.870 0.008 0.000 1.034 83 L CA 1.087 55.933 54.840 0.011 0.000 0.922 83 L CB 0.214 42.281 42.059 0.014 0.000 1.496 83 L HN 0.417 nan 8.230 nan 0.000 0.498 84 E N -0.412 119.791 120.200 0.005 0.000 2.347 84 E HA -0.126 4.224 4.350 0.000 0.000 0.196 84 E C 1.296 177.898 176.600 0.004 0.000 1.008 84 E CA 0.677 57.079 56.400 0.004 0.000 0.852 84 E CB 0.299 30.000 29.700 0.002 0.000 0.783 84 E HN 0.082 nan 8.360 nan 0.000 0.505 85 K N -0.701 119.701 120.400 0.004 0.000 2.459 85 K HA 0.063 4.383 4.320 0.000 0.000 0.193 85 K C 1.104 177.707 176.600 0.005 0.000 1.030 85 K CA 0.788 57.077 56.287 0.003 0.000 1.026 85 K CB 0.599 33.101 32.500 0.003 0.000 0.809 85 K HN 0.301 nan 8.250 nan 0.000 0.504 86 G N 1.411 110.215 108.800 0.007 0.000 2.159 86 G HA2 -0.209 3.751 3.960 0.000 0.000 0.256 86 G HA3 -0.209 3.751 3.960 0.000 0.000 0.256 86 G C 0.182 175.088 174.900 0.011 0.000 0.977 86 G CA -0.219 44.886 45.100 0.009 0.000 0.652 86 G HN 0.156 nan 8.290 nan 0.000 0.531 87 I N 0.315 120.891 120.570 0.011 0.000 2.532 87 I HA 0.714 4.884 4.170 0.000 0.000 0.292 87 I C 0.530 176.658 176.117 0.019 0.000 1.014 87 I CA 0.027 61.334 61.300 0.013 0.000 1.340 87 I CB 1.404 39.409 38.000 0.008 0.000 1.422 87 I HN 0.297 nan 8.210 nan 0.000 0.528 88 K N 2.580 122.995 120.400 0.025 0.000 2.711 88 K HA 0.199 4.519 4.320 0.000 0.000 0.294 88 K C -1.612 175.017 176.600 0.048 0.000 1.037 88 K CA -0.693 55.617 56.287 0.038 0.000 0.858 88 K CB 0.989 33.511 32.500 0.037 0.000 1.521 88 K HN 0.473 nan 8.250 nan 0.000 0.386 89 D N 0.820 121.264 120.400 0.073 0.000 3.908 89 D HA -0.140 4.500 4.640 0.000 0.000 0.237 89 D C -1.044 175.305 176.300 0.081 0.000 1.091 89 D CA 1.388 55.440 54.000 0.088 0.000 1.147 89 D CB -0.354 40.484 40.800 0.062 0.000 0.857 89 D HN 0.475 nan 8.370 nan 0.000 0.410 90 V N -0.610 119.367 119.914 0.105 0.000 3.156 90 V HA 0.920 5.040 4.120 0.000 0.000 0.311 90 V C 0.205 176.371 176.094 0.119 0.000 1.208 90 V CA -0.644 61.697 62.300 0.067 0.000 1.063 90 V CB 2.387 34.208 31.823 -0.004 0.000 1.098 90 V HN 0.282 nan 8.190 nan 0.000 0.452 91 S N 0.772 116.524 115.700 0.085 0.000 2.501 91 S HA 0.744 5.214 4.470 0.000 0.000 0.301 91 S C -1.030 173.655 174.600 0.141 0.000 1.096 91 S CA -0.176 58.110 58.200 0.144 0.000 1.063 91 S CB 1.340 64.597 63.200 0.096 0.000 1.042 91 S HN 0.744 nan 8.310 nan 0.000 0.494 92 F N 2.707 122.692 119.950 0.059 0.000 2.404 92 F HA 0.479 5.006 4.527 0.000 0.000 0.339 92 F C -0.188 175.656 175.800 0.074 0.000 1.105 92 F CA -1.156 56.856 58.000 0.021 0.000 1.087 92 F CB 1.067 40.179 39.000 0.188 0.000 1.143 92 F HN 0.465 nan 8.300 nan 0.000 0.491 93 D N 5.013 125.053 120.400 -0.600 0.000 2.438 93 D HA 0.181 4.821 4.640 0.000 0.000 0.257 93 D C 0.758 176.696 176.300 -0.603 0.000 1.148 93 D CA -0.562 53.188 54.000 -0.416 0.000 0.902 93 D CB 0.557 41.231 40.800 -0.210 0.000 1.062 93 D HN 0.687 nan 8.370 nan 0.000 0.518 94 R N 1.475 121.693 120.500 -0.469 0.000 2.397 94 R HA -0.019 4.321 4.340 0.000 0.000 0.213 94 R C 0.174 176.523 176.300 0.081 0.000 1.102 94 R CA 0.319 56.332 56.100 -0.144 0.000 1.040 94 R CB -0.662 29.776 30.300 0.229 0.000 0.844 94 R HN 0.165 nan 8.270 nan 0.000 0.478 95 S N 0.261 115.944 115.700 -0.028 0.000 3.410 95 S HA -0.179 4.291 4.470 0.000 0.000 0.369 95 S C 1.224 175.755 174.600 -0.114 0.000 0.961 95 S CA 0.829 59.025 58.200 -0.005 0.000 1.248 95 S CB -1.713 61.541 63.200 0.090 0.000 0.914 95 S HN 0.997 nan 8.310 nan 0.000 0.497 96 G N -0.560 108.175 108.800 -0.108 0.000 2.267 96 G HA2 -0.327 3.633 3.960 0.000 0.000 0.257 96 G HA3 -0.327 3.633 3.960 0.000 0.000 0.257 96 G C -0.019 174.757 174.900 -0.208 0.000 0.998 96 G CA 0.155 45.133 45.100 -0.203 0.000 0.620 96 G HN 0.653 nan 8.290 nan 0.000 0.529 97 F N 2.454 122.439 119.950 0.058 0.000 2.466 97 F HA 0.402 4.929 4.527 0.000 0.000 0.363 97 F C 1.203 177.083 175.800 0.134 0.000 1.109 97 F CA -0.485 57.568 58.000 0.087 0.000 1.161 97 F CB 0.894 39.947 39.000 0.089 0.000 1.117 97 F HN -0.005 nan 8.300 nan 0.000 0.539 98 Q N 3.995 123.955 119.800 0.268 0.000 2.413 98 Q HA -0.194 4.146 4.340 0.000 0.000 0.298 98 Q C -0.454 175.746 176.000 0.333 0.000 1.186 98 Q CA 0.217 56.166 55.803 0.243 0.000 1.014 98 Q CB -0.312 28.519 28.738 0.156 0.000 1.130 98 Q HN 0.622 nan 8.270 nan 0.000 0.410 99 Y N 5.766 126.206 120.300 0.233 0.000 2.816 99 Y HA -0.191 4.359 4.550 -0.000 0.000 0.373 99 Y C 0.927 176.980 175.900 0.255 0.000 1.341 99 Y CA 1.449 59.702 58.100 0.254 0.000 1.821 99 Y CB -0.291 38.316 38.460 0.246 0.000 1.349 99 Y HN 0.672 nan 8.280 nan 0.000 0.479 100 H N 1.572 120.602 119.070 -0.067 0.000 2.122 100 H HA 0.102 4.658 4.556 0.000 0.000 0.141 100 H C 0.980 176.252 175.328 -0.092 0.000 0.900 100 H CA 0.812 56.822 56.048 -0.065 0.000 0.616 100 H CB -0.200 29.588 29.762 0.044 0.000 0.582 100 H HN 0.651 nan 8.280 nan 0.000 0.369 101 G N 1.699 110.359 108.800 -0.234 0.000 3.199 101 G HA2 0.137 4.097 3.960 0.000 0.000 0.184 101 G HA3 0.137 4.097 3.960 0.000 0.000 0.184 101 G C 1.264 176.043 174.900 -0.203 0.000 1.974 101 G CA 0.043 44.968 45.100 -0.291 0.000 0.885 101 G HN 0.201 nan 8.290 nan 0.000 0.575 102 R N -0.293 120.137 120.500 -0.116 0.000 2.075 102 R HA -0.045 4.295 4.340 0.000 0.000 0.232 102 R C 2.572 178.815 176.300 -0.094 0.000 1.126 102 R CA 1.224 57.258 56.100 -0.109 0.000 0.963 102 R CB -0.975 29.262 30.300 -0.104 0.000 0.858 102 R HN 0.253 nan 8.270 nan 0.000 0.435 103 V N 1.819 121.699 119.914 -0.056 0.000 2.407 103 V HA -0.250 3.870 4.120 0.000 0.000 0.248 103 V C 2.677 178.737 176.094 -0.057 0.000 1.055 103 V CA 1.681 64.021 62.300 0.067 0.000 1.049 103 V CB -0.654 31.285 31.823 0.193 0.000 0.662 103 V HN 0.335 nan 8.190 nan 0.000 0.455 104 Q N 0.493 120.105 119.800 -0.313 0.000 2.061 104 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 104 Q C 1.456 177.202 176.000 -0.424 0.000 0.984 104 Q CA 1.902 57.243 55.803 -0.770 0.000 0.846 104 Q CB -0.274 28.084 28.738 -0.634 0.000 0.902 104 Q HN 0.659 nan 8.270 nan 0.000 0.421 105 A N -0.197 122.475 122.820 -0.248 0.000 2.262 105 A HA 0.313 4.633 4.320 0.000 0.000 0.273 105 A C 1.346 178.868 177.584 -0.103 0.000 1.202 105 A CA 0.421 52.367 52.037 -0.152 0.000 0.811 105 A CB -0.065 18.862 19.000 -0.122 0.000 1.159 105 A HN 0.786 nan 8.150 nan 0.000 0.505 106 L N -3.824 117.360 121.223 -0.064 0.000 4.252 106 L HA -0.324 4.016 4.340 0.000 0.000 0.370 106 L C 1.654 178.504 176.870 -0.034 0.000 0.743 106 L CA 3.599 58.419 54.840 -0.034 0.000 2.767 106 L CB -2.147 39.905 42.059 -0.011 0.000 0.809 106 L HN 1.485 nan 8.230 nan 0.000 0.696 107 A N -0.617 122.149 122.820 -0.090 0.000 1.898 107 A HA -0.093 4.227 4.320 0.000 0.000 0.216 107 A C 1.858 179.502 177.584 0.099 0.000 1.181 107 A CA 1.820 53.800 52.037 -0.094 0.000 0.620 107 A CB -0.770 18.048 19.000 -0.303 0.000 0.819 107 A HN 0.783 nan 8.150 nan 0.000 0.442 108 D N -0.076 120.321 120.400 -0.004 0.000 2.224 108 D HA 0.074 4.714 4.640 0.000 0.000 0.205 108 D C 2.146 178.451 176.300 0.009 0.000 0.965 108 D CA 1.145 55.137 54.000 -0.014 0.000 0.852 108 D CB -0.235 40.539 40.800 -0.043 0.000 0.947 108 D HN 0.424 nan 8.370 nan 0.000 0.494 109 A N 1.272 124.096 122.820 0.007 0.000 1.855 109 A HA -0.003 4.317 4.320 0.000 0.000 0.215 109 A C 2.321 179.927 177.584 0.037 0.000 1.191 109 A CA 1.980 54.023 52.037 0.009 0.000 0.613 109 A CB -0.708 18.288 19.000 -0.006 0.000 0.829 109 A HN 0.217 nan 8.150 nan 0.000 0.442 110 A N -0.620 122.237 122.820 0.062 0.000 1.969 110 A HA -0.091 4.229 4.320 0.000 0.000 0.218 110 A C 2.164 179.854 177.584 0.177 0.000 1.169 110 A CA 1.883 53.970 52.037 0.085 0.000 0.635 110 A CB -0.407 18.609 19.000 0.026 0.000 0.810 110 A HN 0.511 nan 8.150 nan 0.000 0.445 111 R N -0.215 120.432 120.500 0.245 0.000 2.061 111 R HA -0.093 4.247 4.340 0.000 0.000 0.230 111 R C 2.194 178.530 176.300 0.060 0.000 1.140 111 R CA 1.674 57.873 56.100 0.166 0.000 0.940 111 R CB -0.320 29.962 30.300 -0.030 0.000 0.839 111 R HN 0.454 nan 8.270 nan 0.000 0.429 112 E N 0.042 120.260 120.200 0.030 0.000 2.110 112 E HA -0.158 4.192 4.350 0.000 0.000 0.193 112 E C 1.770 178.382 176.600 0.021 0.000 0.988 112 E CA 1.312 57.719 56.400 0.012 0.000 0.804 112 E CB -0.173 29.528 29.700 0.001 0.000 0.745 112 E HN 0.456 nan 8.360 nan 0.000 0.458 113 A N -0.355 122.484 122.820 0.032 0.000 2.024 113 A HA -0.087 4.233 4.320 0.000 0.000 0.220 113 A C 1.893 179.496 177.584 0.032 0.000 1.164 113 A CA 2.297 54.350 52.037 0.027 0.000 0.643 113 A CB -0.216 18.800 19.000 0.028 0.000 0.806 113 A HN 0.430 nan 8.150 nan 0.000 0.451 114 G N -3.034 105.795 108.800 0.048 0.000 3.110 114 G HA2 -0.045 3.915 3.960 0.000 0.000 0.205 114 G HA3 -0.045 3.915 3.960 0.000 0.000 0.205 114 G C 0.003 174.948 174.900 0.074 0.000 1.019 114 G CA -0.073 45.056 45.100 0.047 0.000 0.826 114 G HN 0.299 nan 8.290 nan 0.000 0.481 115 L N 1.393 122.679 121.223 0.105 0.000 2.593 115 L HA 0.260 4.600 4.340 0.000 0.000 0.287 115 L C 0.414 177.421 176.870 0.228 0.000 1.243 115 L CA 0.927 55.859 54.840 0.153 0.000 0.890 115 L CB 0.697 42.851 42.059 0.159 0.000 1.134 115 L HN 0.390 nan 8.230 nan 0.000 0.502 116 Q N 4.920 124.841 119.800 0.201 0.000 2.390 116 Q HA 0.550 4.890 4.340 0.000 0.000 0.249 116 Q C -0.740 175.445 176.000 0.308 0.000 0.996 116 Q CA 0.076 55.988 55.803 0.182 0.000 0.899 116 Q CB 0.679 29.479 28.738 0.103 0.000 1.216 116 Q HN 0.410 nan 8.270 nan 0.000 0.465 117 F N 0.000 119.956 119.950 0.010 0.000 2.286 117 F HA 0.000 4.527 4.527 0.000 0.000 0.279 117 F CA 0.000 58.012 58.000 0.019 0.000 1.383 117 F CB 0.000 39.026 39.000 0.044 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574