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 3njk_1_A DATA FIRST_RESID 3 DATA SEQUENCE APQGLAQFIK VNVTLENGEP VFIYTDANGQ VCQGDITVTQ AGTITYLLND DATA SEQUENCE QTLKGLKFVG VGFVTPFDGI IDAVTISSDG MLVQLVDLDK TPGTTKFQFV DATA SEQUENCE LSNTANTLLV LSPAPQIINR PQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.583 177.584 -0.002 0.000 1.274 3 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 3 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 4 P HA 0.470 nan 4.420 nan 0.000 0.276 4 P C -0.676 176.622 177.300 -0.005 0.000 1.230 4 P CA 0.301 63.399 63.100 -0.004 0.000 0.776 4 P CB 0.857 32.554 31.700 -0.006 0.000 0.888 5 Q N 0.718 120.516 119.800 -0.004 0.000 2.207 5 Q HA 0.732 5.071 4.340 -0.002 0.000 0.237 5 Q C 0.750 176.744 176.000 -0.009 0.000 0.998 5 Q CA -0.504 55.296 55.803 -0.005 0.000 0.951 5 Q CB 0.768 29.507 28.738 0.001 0.000 1.213 5 Q HN 0.608 nan 8.270 nan 0.000 0.499 6 G N -0.695 108.096 108.800 -0.014 0.000 3.175 6 G HA2 0.606 4.565 3.960 -0.002 0.000 0.255 6 G HA3 0.606 4.565 3.960 -0.002 0.000 0.255 6 G C -1.702 173.186 174.900 -0.021 0.000 1.352 6 G CA -0.638 44.450 45.100 -0.021 0.000 1.037 6 G HN 0.447 nan 8.290 nan 0.000 0.556 7 L N 0.097 121.301 121.223 -0.033 0.000 2.317 7 L HA 0.823 5.162 4.340 -0.002 0.000 0.281 7 L C 0.137 176.963 176.870 -0.073 0.000 1.024 7 L CA -0.695 54.125 54.840 -0.034 0.000 0.810 7 L CB 1.543 43.583 42.059 -0.032 0.000 1.240 7 L HN 0.671 nan 8.230 nan 0.000 0.427 8 A N 5.147 127.924 122.820 -0.073 0.000 2.273 8 A HA 0.640 4.959 4.320 -0.002 0.000 0.315 8 A C -0.651 176.781 177.584 -0.252 0.000 1.256 8 A CA -0.555 51.360 52.037 -0.204 0.000 0.851 8 A CB 0.429 19.341 19.000 -0.146 0.000 1.172 8 A HN 0.788 nan 8.150 nan 0.000 0.508 9 Q N 0.967 120.541 119.800 -0.377 0.000 2.235 9 Q HA 0.626 4.965 4.340 -0.002 0.000 0.256 9 Q C -1.676 173.993 176.000 -0.550 0.000 0.951 9 Q CA -0.126 55.508 55.803 -0.281 0.000 0.890 9 Q CB 2.027 30.643 28.738 -0.204 0.000 1.279 9 Q HN 0.665 nan 8.270 nan 0.000 0.444 10 F N 1.972 121.867 119.950 -0.091 0.000 2.507 10 F HA 0.539 5.065 4.527 -0.002 0.000 0.328 10 F C -0.310 175.457 175.800 -0.055 0.000 1.136 10 F CA -0.532 57.419 58.000 -0.081 0.000 0.930 10 F CB 1.247 40.229 39.000 -0.029 0.000 1.166 10 F HN 0.280 nan 8.300 nan 0.000 0.436 11 I N 2.924 123.541 120.570 0.078 0.000 2.582 11 I HA 0.334 4.502 4.170 -0.002 0.000 0.292 11 I C -0.743 175.541 176.117 0.277 0.000 1.066 11 I CA -0.952 60.443 61.300 0.159 0.000 1.053 11 I CB 2.515 40.586 38.000 0.118 0.000 1.241 11 I HN 0.454 nan 8.210 nan 0.000 0.421 12 K N 4.995 125.562 120.400 0.279 0.000 2.183 12 K HA 0.549 4.868 4.320 -0.002 0.000 0.274 12 K C -1.161 175.616 176.600 0.294 0.000 1.009 12 K CA -0.482 55.955 56.287 0.250 0.000 0.888 12 K CB 1.451 34.041 32.500 0.151 0.000 1.078 12 K HN 0.389 nan 8.250 nan 0.000 0.459 13 V N 5.702 125.767 119.914 0.252 0.000 2.288 13 V HA 0.153 4.271 4.120 -0.002 0.000 0.266 13 V C -0.341 175.724 176.094 -0.049 0.000 1.048 13 V CA -0.893 61.486 62.300 0.131 0.000 0.842 13 V CB 0.383 32.278 31.823 0.119 0.000 1.064 13 V HN 0.764 nan 8.190 nan 0.000 0.472 14 N N 3.562 122.193 118.700 -0.114 0.000 2.472 14 N HA 0.463 5.201 4.740 -0.002 0.000 0.277 14 N C -0.782 174.552 175.510 -0.293 0.000 1.081 14 N CA -0.233 52.719 53.050 -0.163 0.000 0.973 14 N CB 2.584 41.003 38.487 -0.113 0.000 1.105 14 N HN 0.363 nan 8.380 nan 0.000 0.470 15 V N 1.407 121.116 119.914 -0.342 0.000 2.444 15 V HA 0.401 4.520 4.120 -0.002 0.000 0.294 15 V C 0.465 176.359 176.094 -0.335 0.000 1.022 15 V CA -0.755 61.239 62.300 -0.509 0.000 0.850 15 V CB 1.354 32.755 31.823 -0.704 0.000 0.992 15 V HN 0.781 nan 8.190 nan 0.000 0.426 16 T N 2.499 116.876 114.554 -0.295 0.000 2.927 16 T HA 0.822 5.171 4.350 -0.002 0.000 0.286 16 T C -0.666 173.929 174.700 -0.175 0.000 1.040 16 T CA -0.864 61.121 62.100 -0.191 0.000 1.010 16 T CB 1.832 70.617 68.868 -0.138 0.000 1.177 16 T HN 0.337 nan 8.240 nan 0.000 0.546 17 L N 0.985 122.136 121.223 -0.120 0.000 2.322 17 L HA 0.556 4.894 4.340 -0.002 0.000 0.281 17 L C -0.136 176.695 176.870 -0.066 0.000 1.014 17 L CA -0.690 54.095 54.840 -0.091 0.000 0.815 17 L CB 1.639 43.653 42.059 -0.074 0.000 1.247 17 L HN 0.772 nan 8.230 nan 0.000 0.421 18 E N 3.828 123.996 120.200 -0.053 0.000 2.218 18 E HA 0.254 4.603 4.350 -0.002 0.000 0.263 18 E C -0.718 175.866 176.600 -0.026 0.000 0.879 18 E CA -0.718 55.661 56.400 -0.036 0.000 0.762 18 E CB 1.420 31.102 29.700 -0.031 0.000 1.166 18 E HN 0.509 nan 8.360 nan 0.000 0.415 19 N N 2.065 120.752 118.700 -0.022 0.000 2.721 19 N HA -0.239 4.500 4.740 -0.002 0.000 0.249 19 N C 0.715 176.215 175.510 -0.017 0.000 1.072 19 N CA 1.324 54.364 53.050 -0.016 0.000 0.710 19 N CB -1.162 37.318 38.487 -0.011 0.000 0.993 19 N HN 1.072 nan 8.380 nan 0.000 0.547 20 G N -1.539 107.248 108.800 -0.022 0.000 2.184 20 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.264 20 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.264 20 G C -0.194 174.693 174.900 -0.023 0.000 0.975 20 G CA 0.924 46.010 45.100 -0.022 0.000 0.642 20 G HN 0.493 nan 8.290 nan 0.000 0.536 21 E N 0.307 120.493 120.200 -0.023 0.000 2.312 21 E HA 0.494 4.843 4.350 -0.002 0.000 0.267 21 E C -2.756 173.825 176.600 -0.032 0.000 0.894 21 E CA -2.031 54.360 56.400 -0.015 0.000 0.773 21 E CB 2.356 32.058 29.700 0.003 0.000 1.241 21 E HN 0.099 nan 8.360 nan 0.000 0.432 22 P HA 0.162 nan 4.420 nan 0.000 0.275 22 P C -0.456 176.803 177.300 -0.068 0.000 1.227 22 P CA -0.289 62.745 63.100 -0.109 0.000 0.781 22 P CB 0.699 32.334 31.700 -0.110 0.000 0.906 23 V N 4.279 124.085 119.914 -0.181 0.000 2.487 23 V HA 0.374 4.492 4.120 -0.002 0.000 0.298 23 V C -0.296 175.635 176.094 -0.271 0.000 1.028 23 V CA -0.419 61.823 62.300 -0.096 0.000 0.860 23 V CB 1.114 32.892 31.823 -0.074 0.000 0.991 23 V HN 0.336 nan 8.190 nan 0.000 0.427 24 F N 5.111 124.971 119.950 -0.151 0.000 2.404 24 F HA 0.636 5.162 4.527 -0.002 0.000 0.354 24 F C 0.170 175.723 175.800 -0.412 0.000 1.122 24 F CA -0.371 57.452 58.000 -0.295 0.000 1.080 24 F CB 1.309 40.147 39.000 -0.270 0.000 1.131 24 F HN 0.241 nan 8.300 nan 0.000 0.471 25 I N 4.496 124.858 120.570 -0.347 0.000 2.439 25 I HA 0.258 4.426 4.170 -0.002 0.000 0.285 25 I C -1.150 174.769 176.117 -0.330 0.000 1.021 25 I CA -0.838 60.302 61.300 -0.267 0.000 1.091 25 I CB 1.160 39.086 38.000 -0.124 0.000 1.242 25 I HN 0.398 nan 8.210 nan 0.000 0.439 26 Y N 3.947 124.328 120.300 0.134 0.000 2.308 26 Y HA 0.486 5.034 4.550 -0.002 0.000 0.329 26 Y C 0.889 176.863 175.900 0.123 0.000 1.111 26 Y CA -0.777 57.419 58.100 0.160 0.000 1.179 26 Y CB 1.442 40.029 38.460 0.212 0.000 1.201 26 Y HN 0.480 nan 8.280 nan 0.000 0.483 27 T N -0.650 114.056 114.554 0.252 0.000 2.887 27 T HA 0.542 4.890 4.350 -0.002 0.000 0.288 27 T C -0.643 174.162 174.700 0.175 0.000 1.021 27 T CA -1.103 61.100 62.100 0.172 0.000 1.000 27 T CB 1.815 70.745 68.868 0.104 0.000 1.034 27 T HN 0.534 nan 8.240 nan 0.000 0.467 28 D N 1.519 122.001 120.400 0.137 0.000 2.506 28 D HA 0.501 5.139 4.640 -0.002 0.000 0.272 28 D C 1.556 177.916 176.300 0.100 0.000 1.214 28 D CA -0.597 53.476 54.000 0.122 0.000 1.067 28 D CB 0.204 41.065 40.800 0.102 0.000 1.117 28 D HN 0.619 nan 8.370 nan 0.000 0.578 29 A N -0.507 122.370 122.820 0.094 0.000 2.125 29 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 29 A C 1.277 178.886 177.584 0.042 0.000 1.156 29 A CA 0.834 52.913 52.037 0.069 0.000 0.671 29 A CB -0.728 18.319 19.000 0.079 0.000 0.794 29 A HN 0.507 nan 8.150 nan 0.000 0.459 30 N N -0.752 117.976 118.700 0.046 0.000 2.268 30 N HA 0.183 4.922 4.740 -0.002 0.000 0.204 30 N C 1.096 176.626 175.510 0.034 0.000 1.124 30 N CA 0.869 53.939 53.050 0.034 0.000 0.838 30 N CB 0.461 38.968 38.487 0.033 0.000 0.994 30 N HN 0.563 nan 8.380 nan 0.000 0.489 31 G N 0.728 109.554 108.800 0.042 0.000 2.168 31 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.263 31 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.263 31 G C -0.031 174.896 174.900 0.046 0.000 0.977 31 G CA -0.033 45.091 45.100 0.040 0.000 0.659 31 G HN 0.370 nan 8.290 nan 0.000 0.533 32 Q N 0.015 119.847 119.800 0.054 0.000 2.261 32 Q HA 0.474 4.813 4.340 -0.002 0.000 0.252 32 Q C 0.554 176.599 176.000 0.076 0.000 0.915 32 Q CA -0.617 55.220 55.803 0.057 0.000 0.915 32 Q CB 2.268 31.038 28.738 0.054 0.000 1.204 32 Q HN 0.160 nan 8.270 nan 0.000 0.421 33 V N 2.856 122.812 119.914 0.070 0.000 2.540 33 V HA -0.069 4.050 4.120 -0.002 0.000 0.297 33 V C 0.183 176.342 176.094 0.109 0.000 1.024 33 V CA 0.186 62.539 62.300 0.088 0.000 1.105 33 V CB 0.109 31.970 31.823 0.063 0.000 0.938 33 V HN 0.865 nan 8.190 nan 0.000 0.482 34 C N 4.517 123.912 119.300 0.159 0.000 2.529 34 C HA 0.290 4.749 4.460 -0.002 0.000 0.329 34 C C 1.531 176.647 174.990 0.211 0.000 1.194 34 C CA -0.544 58.573 59.018 0.165 0.000 1.779 34 C CB 1.744 29.588 27.740 0.174 0.000 2.322 34 C HN 0.906 nan 8.230 nan 0.000 0.500 35 Q N 0.851 120.745 119.800 0.158 0.000 2.230 35 Q HA 0.032 4.371 4.340 -0.002 0.000 0.202 35 Q C 1.418 177.536 176.000 0.197 0.000 0.963 35 Q CA 2.111 58.010 55.803 0.160 0.000 0.866 35 Q CB -0.031 28.764 28.738 0.095 0.000 0.931 35 Q HN 1.273 nan 8.270 nan 0.000 0.452 36 G N 0.357 109.235 108.800 0.130 0.000 2.352 36 G HA2 -0.165 3.793 3.960 -0.002 0.000 0.204 36 G HA3 -0.165 3.793 3.960 -0.002 0.000 0.204 36 G C -0.318 174.549 174.900 -0.055 0.000 1.004 36 G CA 0.032 45.086 45.100 -0.078 0.000 0.648 36 G HN 0.415 nan 8.290 nan 0.000 0.491 37 D N 0.737 121.147 120.400 0.016 0.000 2.372 37 D HA 0.580 5.219 4.640 -0.002 0.000 0.243 37 D C 0.479 176.818 176.300 0.065 0.000 1.121 37 D CA 0.492 54.521 54.000 0.048 0.000 0.898 37 D CB 1.276 42.097 40.800 0.035 0.000 1.202 37 D HN 0.376 nan 8.370 nan 0.000 0.428 38 I N 0.811 121.432 120.570 0.085 0.000 2.498 38 I HA 0.151 4.319 4.170 -0.002 0.000 0.290 38 I C 0.009 176.145 176.117 0.033 0.000 1.032 38 I CA -0.546 60.785 61.300 0.051 0.000 1.073 38 I CB 2.174 40.198 38.000 0.040 0.000 1.251 38 I HN 0.021 nan 8.210 nan 0.000 0.426 39 T N 5.373 119.938 114.554 0.018 0.000 2.767 39 T HA 0.447 4.796 4.350 -0.002 0.000 0.288 39 T C -0.272 174.425 174.700 -0.006 0.000 0.963 39 T CA -0.387 61.718 62.100 0.009 0.000 1.019 39 T CB 1.322 70.197 68.868 0.011 0.000 0.923 39 T HN 0.167 nan 8.240 nan 0.000 0.468 40 V N 4.185 124.091 119.914 -0.012 0.000 2.384 40 V HA 0.376 4.495 4.120 -0.002 0.000 0.287 40 V C 1.224 177.307 176.094 -0.018 0.000 1.020 40 V CA -0.562 61.724 62.300 -0.025 0.000 0.850 40 V CB 1.419 33.220 31.823 -0.036 0.000 0.987 40 V HN 1.135 nan 8.190 nan 0.000 0.436 41 T N 0.549 115.092 114.554 -0.018 0.000 3.010 41 T HA 0.289 4.637 4.350 -0.002 0.000 0.257 41 T C 0.224 174.915 174.700 -0.015 0.000 1.020 41 T CA -0.060 62.032 62.100 -0.013 0.000 0.938 41 T CB 0.143 69.007 68.868 -0.008 0.000 1.049 41 T HN 0.746 nan 8.240 nan 0.000 0.522 42 Q N 0.013 119.800 119.800 -0.022 0.000 2.685 42 Q HA 0.733 5.072 4.340 -0.002 0.000 0.301 42 Q C -1.285 174.697 176.000 -0.031 0.000 0.924 42 Q CA -1.456 54.334 55.803 -0.022 0.000 0.755 42 Q CB 1.125 29.852 28.738 -0.018 0.000 1.470 42 Q HN 0.108 nan 8.270 nan 0.000 0.434 43 A N -0.041 122.761 122.820 -0.030 0.000 2.531 43 A HA 0.581 4.900 4.320 -0.002 0.000 0.236 43 A C 0.535 178.092 177.584 -0.045 0.000 1.062 43 A CA 1.214 53.228 52.037 -0.038 0.000 0.760 43 A CB -0.464 18.516 19.000 -0.032 0.000 0.995 43 A HN 1.174 nan 8.150 nan 0.000 0.501 44 G N -0.175 108.589 108.800 -0.059 0.000 2.335 44 G HA2 0.618 4.576 3.960 -0.002 0.000 0.291 44 G HA3 0.618 4.576 3.960 -0.002 0.000 0.291 44 G C -0.551 174.289 174.900 -0.100 0.000 1.261 44 G CA 0.263 45.318 45.100 -0.075 0.000 0.871 44 G HN 1.746 nan 8.290 nan 0.000 0.491 45 T N -1.885 112.586 114.554 -0.138 0.000 2.906 45 T HA 0.777 5.125 4.350 -0.002 0.000 0.295 45 T C -0.791 173.752 174.700 -0.262 0.000 1.075 45 T CA -0.684 61.309 62.100 -0.179 0.000 1.005 45 T CB 1.995 70.754 68.868 -0.181 0.000 1.136 45 T HN 0.717 nan 8.240 nan 0.000 0.498 46 I N 1.632 122.033 120.570 -0.281 0.000 2.447 46 I HA 0.389 4.558 4.170 -0.002 0.000 0.287 46 I C -0.357 175.496 176.117 -0.440 0.000 1.023 46 I CA -0.713 60.344 61.300 -0.406 0.000 1.083 46 I CB 2.308 40.081 38.000 -0.380 0.000 1.245 46 I HN 0.675 nan 8.210 nan 0.000 0.434 47 T N 5.293 119.517 114.554 -0.549 0.000 2.770 47 T HA 0.479 4.828 4.350 -0.002 0.000 0.283 47 T C -0.920 173.631 174.700 -0.249 0.000 0.988 47 T CA -0.369 61.537 62.100 -0.324 0.000 0.957 47 T CB 0.374 69.041 68.868 -0.335 0.000 0.930 47 T HN 0.148 nan 8.240 nan 0.000 0.443 48 Y N 2.701 123.048 120.300 0.078 0.000 2.331 48 Y HA 0.564 5.113 4.550 -0.002 0.000 0.338 48 Y C -0.167 175.884 175.900 0.253 0.000 0.976 48 Y CA -1.298 56.899 58.100 0.162 0.000 1.137 48 Y CB 1.119 39.659 38.460 0.133 0.000 1.172 48 Y HN 0.427 nan 8.280 nan 0.000 0.478 49 L N 5.287 126.751 121.223 0.402 0.000 2.282 49 L HA 0.522 4.860 4.340 -0.002 0.000 0.288 49 L C -1.179 175.854 176.870 0.273 0.000 1.033 49 L CA -0.839 54.199 54.840 0.330 0.000 0.807 49 L CB 0.881 43.070 42.059 0.216 0.000 1.209 49 L HN 0.591 nan 8.230 nan 0.000 0.423 50 L N 5.372 126.698 121.223 0.172 0.000 2.319 50 L HA 0.376 4.715 4.340 -0.002 0.000 0.280 50 L C -0.437 176.380 176.870 -0.088 0.000 1.099 50 L CA 0.411 55.176 54.840 -0.125 0.000 0.828 50 L CB 0.434 42.166 42.059 -0.545 0.000 1.150 50 L HN 0.818 nan 8.230 nan 0.000 0.442 51 N N 2.869 121.509 118.700 -0.100 0.000 2.706 51 N HA 0.166 4.905 4.740 -0.002 0.000 0.240 51 N C -1.382 174.039 175.510 -0.148 0.000 1.039 51 N CA -0.515 52.478 53.050 -0.094 0.000 0.888 51 N CB 0.388 38.842 38.487 -0.055 0.000 1.128 51 N HN 0.541 nan 8.380 nan 0.000 0.512 52 D N 1.762 122.064 120.400 -0.163 0.000 2.339 52 D HA 0.131 4.770 4.640 -0.002 0.000 0.241 52 D C -0.091 176.125 176.300 -0.139 0.000 1.183 52 D CA 0.226 54.117 54.000 -0.183 0.000 0.859 52 D CB 0.797 41.489 40.800 -0.179 0.000 1.067 52 D HN 0.493 nan 8.370 nan 0.000 0.484 53 Q N 1.906 121.617 119.800 -0.148 0.000 2.189 53 Q HA 0.074 4.413 4.340 -0.002 0.000 0.221 53 Q C 1.101 177.033 176.000 -0.113 0.000 0.848 53 Q CA 0.004 55.738 55.803 -0.115 0.000 1.007 53 Q CB 0.686 29.361 28.738 -0.106 0.000 1.116 53 Q HN 0.595 nan 8.270 nan 0.000 0.481 54 T N -2.662 111.816 114.554 -0.127 0.000 3.057 54 T HA 0.110 4.458 4.350 -0.002 0.000 0.254 54 T C 1.102 175.753 174.700 -0.082 0.000 1.094 54 T CA -0.064 61.968 62.100 -0.113 0.000 1.088 54 T CB -0.025 68.763 68.868 -0.134 0.000 0.934 54 T HN 0.368 nan 8.240 nan 0.000 0.497 55 L N -0.788 120.390 121.223 -0.075 0.000 4.429 55 L HA -0.184 4.155 4.340 -0.002 0.000 0.422 55 L C 0.669 177.507 176.870 -0.052 0.000 1.149 55 L CA 0.802 55.607 54.840 -0.057 0.000 0.972 55 L CB -1.508 40.523 42.059 -0.046 0.000 2.059 55 L HN 0.287 nan 8.230 nan 0.000 0.870 56 K N 0.703 121.066 120.400 -0.061 0.000 2.397 56 K HA 0.327 4.646 4.320 -0.002 0.000 0.202 56 K C 1.348 177.919 176.600 -0.047 0.000 1.022 56 K CA 0.759 57.016 56.287 -0.050 0.000 1.141 56 K CB 0.850 33.319 32.500 -0.051 0.000 0.857 56 K HN 0.465 nan 8.250 nan 0.000 0.514 57 G N 2.300 111.068 108.800 -0.055 0.000 2.273 57 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.280 57 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.280 57 G C 0.052 174.918 174.900 -0.055 0.000 1.047 57 G CA -0.050 45.021 45.100 -0.049 0.000 0.869 57 G HN 0.253 nan 8.290 nan 0.000 0.502 58 L N -0.735 120.438 121.223 -0.084 0.000 2.456 58 L HA 0.423 4.762 4.340 -0.002 0.000 0.272 58 L C 0.845 177.644 176.870 -0.119 0.000 1.189 58 L CA 0.417 55.200 54.840 -0.096 0.000 0.846 58 L CB 0.611 42.583 42.059 -0.145 0.000 1.111 58 L HN 0.167 nan 8.230 nan 0.000 0.475 59 K N 2.734 123.084 120.400 -0.082 0.000 2.468 59 K HA 0.450 4.769 4.320 -0.002 0.000 0.252 59 K C -1.186 175.421 176.600 0.013 0.000 0.932 59 K CA -0.856 55.389 56.287 -0.070 0.000 0.794 59 K CB 2.157 34.662 32.500 0.009 0.000 1.241 59 K HN 0.075 nan 8.250 nan 0.000 0.428 60 F N 1.317 121.314 119.950 0.077 0.000 2.563 60 F HA -0.021 4.505 4.527 -0.002 0.000 0.363 60 F C 1.474 177.332 175.800 0.097 0.000 1.123 60 F CA -0.106 57.960 58.000 0.110 0.000 1.307 60 F CB 0.510 39.588 39.000 0.131 0.000 1.115 60 F HN 0.266 nan 8.300 nan 0.000 0.592 61 V N 1.291 121.394 119.914 0.314 0.000 3.379 61 V HA 0.471 4.590 4.120 -0.002 0.000 0.249 61 V C 0.970 177.160 176.094 0.160 0.000 1.184 61 V CA 0.938 63.353 62.300 0.192 0.000 1.106 61 V CB 0.075 31.984 31.823 0.143 0.000 0.826 61 V HN 1.011 nan 8.190 nan 0.000 0.465 62 G N -0.617 108.284 108.800 0.168 0.000 2.323 62 G HA2 0.411 4.370 3.960 -0.002 0.000 0.291 62 G HA3 0.411 4.370 3.960 -0.002 0.000 0.291 62 G C -2.027 172.915 174.900 0.069 0.000 1.278 62 G CA -0.148 45.011 45.100 0.098 0.000 0.860 62 G HN -0.031 nan 8.290 nan 0.000 0.504 63 V N 0.469 120.400 119.914 0.028 0.000 2.483 63 V HA 0.780 4.899 4.120 -0.002 0.000 0.297 63 V C 0.731 176.818 176.094 -0.012 0.000 1.027 63 V CA 0.125 62.374 62.300 -0.085 0.000 0.855 63 V CB 1.306 33.027 31.823 -0.169 0.000 0.995 63 V HN 1.399 nan 8.190 nan 0.000 0.424 64 G N 3.030 111.718 108.800 -0.186 0.000 2.417 64 G HA2 0.783 4.741 3.960 -0.002 0.000 0.334 64 G HA3 0.783 4.741 3.960 -0.002 0.000 0.334 64 G C -1.412 173.271 174.900 -0.362 0.000 1.150 64 G CA -0.413 44.630 45.100 -0.095 0.000 0.923 64 G HN 0.431 nan 8.290 nan 0.000 0.485 65 F N 0.595 120.484 119.950 -0.102 0.000 2.569 65 F HA 0.279 4.805 4.527 -0.002 0.000 0.312 65 F C 0.855 176.576 175.800 -0.132 0.000 1.109 65 F CA -0.873 57.062 58.000 -0.109 0.000 0.919 65 F CB 2.530 41.446 39.000 -0.141 0.000 1.211 65 F HN 0.241 nan 8.300 nan 0.000 0.446 66 V N 0.510 120.440 119.914 0.027 0.000 2.719 66 V HA -0.107 4.012 4.120 -0.002 0.000 0.252 66 V C 1.098 177.178 176.094 -0.025 0.000 1.065 66 V CA 1.837 64.129 62.300 -0.013 0.000 1.086 66 V CB -0.502 31.305 31.823 -0.027 0.000 0.700 66 V HN 0.852 nan 8.190 nan 0.000 0.467 67 T N -2.049 112.504 114.554 -0.001 0.000 3.390 67 T HA 0.310 4.659 4.350 -0.002 0.000 0.351 67 T C -1.517 173.085 174.700 -0.164 0.000 1.759 67 T CA -1.411 60.654 62.100 -0.058 0.000 1.561 67 T CB 1.132 69.998 68.868 -0.004 0.000 1.011 67 T HN 0.257 nan 8.240 nan 0.000 0.689 68 P HA 0.076 nan 4.420 nan 0.000 0.233 68 P C 0.134 177.008 177.300 -0.709 0.000 1.167 68 P CA 0.273 62.977 63.100 -0.660 0.000 0.770 68 P CB -0.173 31.011 31.700 -0.861 0.000 0.837 69 F N 0.757 120.657 119.950 -0.083 0.000 2.684 69 F HA 0.137 4.663 4.527 -0.001 0.000 0.298 69 F C 1.295 177.052 175.800 -0.072 0.000 1.120 69 F CA -0.754 57.197 58.000 -0.082 0.000 1.332 69 F CB -0.675 38.294 39.000 -0.051 0.000 0.986 69 F HN -0.081 nan 8.300 nan 0.000 0.524 70 D N -0.994 119.404 120.400 -0.004 0.000 2.348 70 D HA 0.122 4.761 4.640 -0.002 0.000 0.211 70 D C 2.015 178.305 176.300 -0.016 0.000 0.998 70 D CA 0.890 54.893 54.000 0.004 0.000 0.873 70 D CB -0.157 40.640 40.800 -0.004 0.000 0.925 70 D HN 0.286 nan 8.370 nan 0.000 0.524 71 G N 0.323 109.094 108.800 -0.048 0.000 2.179 71 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.260 71 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.260 71 G C 0.936 175.796 174.900 -0.068 0.000 0.977 71 G CA 0.401 45.470 45.100 -0.052 0.000 0.641 71 G HN 0.315 nan 8.290 nan 0.000 0.533 72 I N 0.364 120.888 120.570 -0.075 0.000 2.233 72 I HA 0.108 4.276 4.170 -0.002 0.000 0.243 72 I C 1.435 177.501 176.117 -0.085 0.000 1.093 72 I CA 0.920 62.187 61.300 -0.054 0.000 1.380 72 I CB -0.659 37.335 38.000 -0.010 0.000 1.067 72 I HN 0.103 nan 8.210 nan 0.000 0.413 73 I N 1.302 121.780 120.570 -0.153 0.000 2.336 73 I HA 0.076 4.244 4.170 -0.002 0.000 0.292 73 I C 1.172 177.161 176.117 -0.214 0.000 0.991 73 I CA -0.070 61.117 61.300 -0.188 0.000 1.227 73 I CB 1.153 39.021 38.000 -0.219 0.000 1.366 73 I HN 0.080 nan 8.210 nan 0.000 0.466 74 D N 4.893 125.208 120.400 -0.142 0.000 2.162 74 D HA 0.194 4.833 4.640 -0.002 0.000 0.203 74 D C 0.356 176.588 176.300 -0.115 0.000 0.967 74 D CA 0.788 54.720 54.000 -0.113 0.000 0.840 74 D CB 0.686 41.440 40.800 -0.077 0.000 0.972 74 D HN 0.680 nan 8.370 nan 0.000 0.482 75 A N -0.816 121.937 122.820 -0.112 0.000 2.608 75 A HA 0.579 4.898 4.320 -0.002 0.000 0.292 75 A C -1.715 175.828 177.584 -0.067 0.000 1.066 75 A CA -0.712 51.275 52.037 -0.082 0.000 0.676 75 A CB 1.565 20.534 19.000 -0.051 0.000 1.277 75 A HN -0.035 nan 8.150 nan 0.000 0.413 76 V N 1.375 121.266 119.914 -0.039 0.000 2.540 76 V HA 0.794 4.912 4.120 -0.002 0.000 0.302 76 V C 0.232 176.326 176.094 0.001 0.000 1.035 76 V CA 0.042 62.336 62.300 -0.010 0.000 0.873 76 V CB 1.834 33.669 31.823 0.021 0.000 0.992 76 V HN 1.299 nan 8.190 nan 0.000 0.428 77 T N 2.052 116.609 114.554 0.005 0.000 2.924 77 T HA 0.905 5.254 4.350 -0.002 0.000 0.291 77 T C -0.933 173.787 174.700 0.033 0.000 1.045 77 T CA -0.680 61.431 62.100 0.019 0.000 1.015 77 T CB 1.978 70.855 68.868 0.015 0.000 1.103 77 T HN 0.290 nan 8.240 nan 0.000 0.496 78 I N 1.660 122.261 120.570 0.052 0.000 2.686 78 I HA 0.481 4.650 4.170 -0.002 0.000 0.295 78 I C 0.355 176.528 176.117 0.092 0.000 1.114 78 I CA -0.794 60.556 61.300 0.082 0.000 1.038 78 I CB 2.573 40.631 38.000 0.096 0.000 1.238 78 I HN 0.944 nan 8.210 nan 0.000 0.420 79 S N 1.961 117.733 115.700 0.120 0.000 2.617 79 S HA 0.250 4.718 4.470 -0.002 0.000 0.269 79 S C 1.191 175.851 174.600 0.100 0.000 1.292 79 S CA 0.049 58.312 58.200 0.106 0.000 1.010 79 S CB 1.312 64.582 63.200 0.117 0.000 0.944 79 S HN 0.786 nan 8.310 nan 0.000 0.536 80 S N 0.239 115.985 115.700 0.076 0.000 2.442 80 S HA -0.157 4.311 4.470 -0.002 0.000 0.236 80 S C 1.018 175.657 174.600 0.066 0.000 1.007 80 S CA 1.010 59.249 58.200 0.065 0.000 0.965 80 S CB -0.784 62.446 63.200 0.050 0.000 0.773 80 S HN 0.911 nan 8.310 nan 0.000 0.504 81 D N 0.262 120.705 120.400 0.071 0.000 2.339 81 D HA 0.240 4.879 4.640 -0.002 0.000 0.217 81 D C 1.404 177.748 176.300 0.073 0.000 1.050 81 D CA 0.512 54.547 54.000 0.060 0.000 0.856 81 D CB -0.761 40.068 40.800 0.048 0.000 0.922 81 D HN 0.544 nan 8.370 nan 0.000 0.518 82 G N 0.702 109.574 108.800 0.119 0.000 2.155 82 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.257 82 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.257 82 G C 0.960 175.962 174.900 0.171 0.000 0.983 82 G CA 0.708 45.909 45.100 0.168 0.000 0.676 82 G HN 0.286 nan 8.290 nan 0.000 0.528 83 M N -1.355 118.339 119.600 0.156 0.000 2.514 83 M HA 0.382 4.861 4.480 -0.002 0.000 0.258 83 M C 0.547 177.051 176.300 0.340 0.000 1.119 83 M CA 0.940 56.319 55.300 0.131 0.000 1.111 83 M CB -0.233 32.409 32.600 0.070 0.000 1.390 83 M HN 0.215 nan 8.290 nan 0.000 0.475 84 L N -0.152 121.316 121.223 0.408 0.000 2.408 84 L HA 0.588 4.927 4.340 -0.002 0.000 0.268 84 L C -0.411 176.615 176.870 0.260 0.000 0.986 84 L CA -0.753 54.311 54.840 0.374 0.000 0.820 84 L CB 2.080 44.271 42.059 0.221 0.000 1.303 84 L HN -0.085 nan 8.230 nan 0.000 0.411 85 V N -0.404 119.547 119.914 0.063 0.000 2.823 85 V HA 0.774 4.893 4.120 -0.002 0.000 0.312 85 V C -0.894 175.236 176.094 0.060 0.000 1.072 85 V CA -0.560 61.710 62.300 -0.050 0.000 0.937 85 V CB 1.878 33.513 31.823 -0.314 0.000 1.013 85 V HN 0.811 nan 8.190 nan 0.000 0.430 86 Q N 3.453 123.274 119.800 0.035 0.000 2.375 86 Q HA 0.709 5.048 4.340 -0.002 0.000 0.271 86 Q C -1.496 174.498 176.000 -0.010 0.000 1.074 86 Q CA -0.755 55.051 55.803 0.005 0.000 0.808 86 Q CB 3.143 31.866 28.738 -0.026 0.000 1.327 86 Q HN 0.773 nan 8.270 nan 0.000 0.441 87 L N 1.674 122.873 121.223 -0.040 0.000 2.317 87 L HA 0.582 4.921 4.340 -0.002 0.000 0.281 87 L C -0.498 176.319 176.870 -0.089 0.000 1.024 87 L CA -1.175 53.627 54.840 -0.063 0.000 0.810 87 L CB 1.636 43.646 42.059 -0.082 0.000 1.240 87 L HN 0.298 nan 8.230 nan 0.000 0.427 88 V N 1.606 121.472 119.914 -0.080 0.000 2.383 88 V HA 0.279 4.397 4.120 -0.002 0.000 0.275 88 V C -0.487 175.555 176.094 -0.086 0.000 1.036 88 V CA -0.278 61.975 62.300 -0.080 0.000 0.889 88 V CB 1.524 33.309 31.823 -0.064 0.000 0.985 88 V HN 0.648 nan 8.190 nan 0.000 0.459 89 D N 4.266 124.615 120.400 -0.084 0.000 2.469 89 D HA 0.342 4.981 4.640 -0.002 0.000 0.251 89 D C 0.531 176.793 176.300 -0.062 0.000 1.173 89 D CA -0.386 53.568 54.000 -0.077 0.000 0.882 89 D CB 1.735 42.486 40.800 -0.082 0.000 1.129 89 D HN 0.379 nan 8.370 nan 0.000 0.549 90 L N 2.046 123.236 121.223 -0.055 0.000 2.478 90 L HA 0.052 4.391 4.340 -0.002 0.000 0.223 90 L C 0.683 177.531 176.870 -0.037 0.000 1.140 90 L CA 0.157 54.971 54.840 -0.043 0.000 0.842 90 L CB -0.227 41.809 42.059 -0.039 0.000 0.953 90 L HN 0.465 nan 8.230 nan 0.000 0.452 91 D N 0.497 120.874 120.400 -0.038 0.000 2.708 91 D HA -0.207 4.431 4.640 -0.002 0.000 0.236 91 D C 1.023 177.309 176.300 -0.024 0.000 1.146 91 D CA 0.903 54.885 54.000 -0.030 0.000 0.662 91 D CB -0.392 40.391 40.800 -0.029 0.000 1.059 91 D HN 0.343 nan 8.370 nan 0.000 0.428 92 K N -1.401 118.985 120.400 -0.024 0.000 2.172 92 K HA 0.095 4.414 4.320 -0.002 0.000 0.203 92 K C 0.609 177.199 176.600 -0.017 0.000 1.040 92 K CA 0.595 56.871 56.287 -0.019 0.000 0.974 92 K CB 0.211 32.699 32.500 -0.020 0.000 0.857 92 K HN 0.095 nan 8.250 nan 0.000 0.464 93 T N 5.326 119.868 114.554 -0.019 0.000 2.738 93 T HA 0.126 4.475 4.350 -0.002 0.000 0.293 93 T C -2.468 172.225 174.700 -0.012 0.000 0.913 93 T CA -1.192 60.899 62.100 -0.015 0.000 1.103 93 T CB 0.915 69.773 68.868 -0.017 0.000 0.880 93 T HN 0.047 nan 8.240 nan 0.000 0.526 94 P HA 0.602 nan 4.420 nan 0.000 0.277 94 P C 0.319 177.619 177.300 -0.000 0.000 1.240 94 P CA 0.056 63.154 63.100 -0.004 0.000 0.798 94 P CB 1.242 32.940 31.700 -0.003 0.000 0.979 95 G N -0.509 108.293 108.800 0.003 0.000 2.325 95 G HA2 0.300 4.259 3.960 -0.002 0.000 0.285 95 G HA3 0.300 4.259 3.960 -0.002 0.000 0.285 95 G C -1.536 173.373 174.900 0.015 0.000 1.303 95 G CA -0.230 44.876 45.100 0.009 0.000 0.970 95 G HN 0.730 nan 8.290 nan 0.000 0.490 96 T N -1.340 113.228 114.554 0.022 0.000 2.909 96 T HA 0.769 5.118 4.350 -0.002 0.000 0.299 96 T C -0.831 173.900 174.700 0.052 0.000 1.073 96 T CA 0.628 62.750 62.100 0.036 0.000 0.999 96 T CB 2.086 70.972 68.868 0.029 0.000 1.098 96 T HN 1.389 nan 8.240 nan 0.000 0.477 97 T N 2.853 117.459 114.554 0.087 0.000 2.916 97 T HA 0.603 4.951 4.350 -0.002 0.000 0.305 97 T C -1.492 173.302 174.700 0.155 0.000 1.119 97 T CA -0.796 61.382 62.100 0.130 0.000 1.008 97 T CB 1.152 70.140 68.868 0.199 0.000 1.129 97 T HN 0.509 nan 8.240 nan 0.000 0.480 98 K N 3.028 123.486 120.400 0.096 0.000 2.138 98 K HA 0.630 4.948 4.320 -0.002 0.000 0.263 98 K C -0.708 175.835 176.600 -0.095 0.000 0.965 98 K CA -0.460 55.810 56.287 -0.027 0.000 0.868 98 K CB 1.290 33.728 32.500 -0.103 0.000 1.083 98 K HN 0.628 nan 8.250 nan 0.000 0.443 99 F N -1.143 118.531 119.950 -0.461 0.000 2.626 99 F HA 0.537 5.062 4.527 -0.002 0.000 0.311 99 F C -0.980 174.420 175.800 -0.666 0.000 1.088 99 F CA -1.119 56.371 58.000 -0.851 0.000 0.949 99 F CB 1.631 39.873 39.000 -1.264 0.000 1.322 99 F HN 0.293 nan 8.300 nan 0.000 0.461 100 Q N 1.695 121.095 119.800 -0.666 0.000 2.323 100 Q HA 0.447 4.786 4.340 -0.002 0.000 0.271 100 Q C -1.657 174.068 176.000 -0.459 0.000 1.048 100 Q CA -0.873 54.583 55.803 -0.578 0.000 0.792 100 Q CB 2.851 31.372 28.738 -0.362 0.000 1.280 100 Q HN 0.600 nan 8.270 nan 0.000 0.441 101 F N 0.973 120.798 119.950 -0.209 0.000 2.563 101 F HA 0.143 4.669 4.527 -0.002 0.000 0.363 101 F C 0.311 176.097 175.800 -0.023 0.000 1.123 101 F CA -0.180 57.780 58.000 -0.067 0.000 1.307 101 F CB 0.481 39.520 39.000 0.065 0.000 1.115 101 F HN 0.153 nan 8.300 nan 0.000 0.592 102 V N 5.146 125.207 119.914 0.245 0.000 2.448 102 V HA 0.548 4.667 4.120 -0.002 0.000 0.295 102 V C -0.402 175.859 176.094 0.277 0.000 1.025 102 V CA -0.718 61.694 62.300 0.187 0.000 0.859 102 V CB 1.448 33.337 31.823 0.109 0.000 0.988 102 V HN 0.477 nan 8.190 nan 0.000 0.431 103 L N 3.745 125.104 121.223 0.226 0.000 2.388 103 L HA 0.709 5.048 4.340 -0.002 0.000 0.264 103 L C 0.360 177.301 176.870 0.118 0.000 0.998 103 L CA -0.262 54.696 54.840 0.196 0.000 0.817 103 L CB 2.454 44.618 42.059 0.176 0.000 1.338 103 L HN 0.744 nan 8.230 nan 0.000 0.414 104 S N 0.700 116.453 115.700 0.089 0.000 2.652 104 S HA 0.771 5.240 4.470 -0.002 0.000 0.270 104 S C -0.459 174.160 174.600 0.032 0.000 1.243 104 S CA -0.601 57.633 58.200 0.057 0.000 0.999 104 S CB 1.306 64.537 63.200 0.051 0.000 0.973 104 S HN 0.772 nan 8.310 nan 0.000 0.544 105 N N -1.874 116.839 118.700 0.021 0.000 2.416 105 N HA 0.447 5.185 4.740 -0.002 0.000 0.276 105 N C 0.021 175.532 175.510 0.002 0.000 1.261 105 N CA -0.421 52.630 53.050 0.003 0.000 0.790 105 N CB 1.321 39.808 38.487 0.000 0.000 1.554 105 N HN 0.578 nan 8.380 nan 0.000 0.481 106 T N -3.547 111.002 114.554 -0.008 0.000 3.107 106 T HA 0.300 4.649 4.350 -0.002 0.000 0.249 106 T C 1.281 175.977 174.700 -0.006 0.000 1.096 106 T CA 0.317 62.414 62.100 -0.006 0.000 1.012 106 T CB -0.221 68.641 68.868 -0.010 0.000 0.977 106 T HN 0.614 nan 8.240 nan 0.000 0.527 107 A N 2.168 124.984 122.820 -0.007 0.000 1.984 107 A HA 0.365 4.684 4.320 -0.002 0.000 0.214 107 A C 0.990 178.573 177.584 -0.001 0.000 1.173 107 A CA 0.655 52.689 52.037 -0.006 0.000 0.673 107 A CB -0.272 18.722 19.000 -0.010 0.000 0.830 107 A HN 0.756 nan 8.150 nan 0.000 0.453 108 N N -3.177 115.525 118.700 0.003 0.000 3.039 108 N HA 0.218 4.957 4.740 -0.002 0.000 0.257 108 N C -0.154 175.363 175.510 0.011 0.000 1.497 108 N CA 0.233 53.287 53.050 0.007 0.000 0.861 108 N CB 0.118 38.609 38.487 0.006 0.000 1.479 108 N HN -0.070 nan 8.380 nan 0.000 0.547 109 T N -2.451 112.111 114.554 0.013 0.000 3.163 109 T HA 0.351 4.700 4.350 -0.002 0.000 0.252 109 T C 0.048 174.761 174.700 0.020 0.000 1.056 109 T CA -0.109 62.001 62.100 0.017 0.000 0.947 109 T CB -0.542 68.335 68.868 0.015 0.000 1.016 109 T HN 0.247 nan 8.240 nan 0.000 0.554 110 L N 1.881 123.117 121.223 0.021 0.000 2.371 110 L HA 0.443 4.782 4.340 -0.002 0.000 0.272 110 L C 0.321 177.210 176.870 0.033 0.000 1.124 110 L CA -0.499 54.355 54.840 0.025 0.000 0.816 110 L CB 0.701 42.773 42.059 0.022 0.000 1.129 110 L HN 0.231 nan 8.230 nan 0.000 0.448 111 L N 2.815 124.061 121.223 0.038 0.000 2.436 111 L HA 0.384 4.723 4.340 -0.002 0.000 0.265 111 L C -0.316 176.589 176.870 0.059 0.000 1.168 111 L CA -0.657 54.214 54.840 0.052 0.000 0.815 111 L CB 1.009 43.100 42.059 0.054 0.000 1.109 111 L HN 0.246 nan 8.230 nan 0.000 0.462 112 V N 3.834 123.798 119.914 0.085 0.000 2.427 112 V HA 0.411 4.530 4.120 -0.002 0.000 0.286 112 V C 0.075 176.241 176.094 0.120 0.000 1.034 112 V CA -0.473 61.895 62.300 0.114 0.000 0.893 112 V CB 1.613 33.528 31.823 0.153 0.000 0.982 112 V HN 0.464 nan 8.190 nan 0.000 0.452 113 L N 4.083 125.351 121.223 0.075 0.000 2.346 113 L HA 0.582 4.921 4.340 -0.002 0.000 0.276 113 L C 0.540 177.337 176.870 -0.121 0.000 1.006 113 L CA -0.360 54.473 54.840 -0.011 0.000 0.817 113 L CB 2.297 44.330 42.059 -0.043 0.000 1.272 113 L HN 0.803 nan 8.230 nan 0.000 0.421 114 S N 2.276 117.742 115.700 -0.391 0.000 2.603 114 S HA 0.530 4.999 4.470 -0.002 0.000 0.268 114 S C -2.463 171.905 174.600 -0.386 0.000 1.317 114 S CA -1.165 56.548 58.200 -0.812 0.000 1.012 114 S CB 0.840 63.362 63.200 -1.130 0.000 0.926 114 S HN 0.307 nan 8.310 nan 0.000 0.539 115 P HA 0.249 nan 4.420 nan 0.000 0.270 115 P C -1.062 176.060 177.300 -0.296 0.000 1.227 115 P CA -0.237 62.743 63.100 -0.200 0.000 0.788 115 P CB 0.175 31.820 31.700 -0.091 0.000 0.926 116 A N 2.241 124.880 122.820 -0.302 0.000 2.260 116 A HA 0.540 4.859 4.320 -0.002 0.000 0.312 116 A C -2.229 175.064 177.584 -0.486 0.000 1.321 116 A CA -1.355 50.396 52.037 -0.477 0.000 0.928 116 A CB -0.654 18.124 19.000 -0.370 0.000 1.158 116 A HN 0.356 nan 8.150 nan 0.000 0.542 117 P HA 0.310 nan 4.420 nan 0.000 0.277 117 P C -0.490 176.559 177.300 -0.419 0.000 1.271 117 P CA -0.353 62.422 63.100 -0.542 0.000 0.795 117 P CB 0.548 31.888 31.700 -0.600 0.000 1.101 118 Q N 0.086 119.850 119.800 -0.061 0.000 2.309 118 Q HA 0.510 4.848 4.340 -0.002 0.000 0.264 118 Q C -0.746 175.390 176.000 0.227 0.000 1.008 118 Q CA -0.796 55.062 55.803 0.091 0.000 0.853 118 Q CB 1.638 30.398 28.738 0.037 0.000 1.314 118 Q HN 0.297 nan 8.270 nan 0.000 0.448 119 I N 2.854 123.558 120.570 0.223 0.000 2.377 119 I HA 0.412 4.581 4.170 -0.002 0.000 0.293 119 I C -0.184 175.974 176.117 0.068 0.000 0.987 119 I CA -0.478 60.890 61.300 0.113 0.000 1.185 119 I CB 1.173 39.196 38.000 0.039 0.000 1.341 119 I HN 0.560 nan 8.210 nan 0.000 0.455 120 I N 6.044 126.638 120.570 0.040 0.000 2.382 120 I HA 0.250 4.418 4.170 -0.002 0.000 0.286 120 I C -0.374 175.749 176.117 0.010 0.000 1.002 120 I CA -0.559 60.756 61.300 0.025 0.000 1.135 120 I CB 1.346 39.359 38.000 0.022 0.000 1.288 120 I HN 0.436 nan 8.210 nan 0.000 0.448 121 N N 6.601 125.304 118.700 0.005 0.000 2.434 121 N HA 0.363 5.102 4.740 -0.002 0.000 0.272 121 N C -0.553 174.955 175.510 -0.003 0.000 1.040 121 N CA -0.280 52.767 53.050 -0.005 0.000 0.956 121 N CB 1.388 39.869 38.487 -0.010 0.000 1.108 121 N HN 0.390 nan 8.380 nan 0.000 0.481 122 R N 3.017 123.514 120.500 -0.006 0.000 2.363 122 R HA 0.341 4.679 4.340 -0.002 0.000 0.297 122 R C -2.459 173.836 176.300 -0.008 0.000 1.208 122 R CA -1.559 54.538 56.100 -0.004 0.000 1.121 122 R CB 1.366 31.665 30.300 -0.002 0.000 1.124 122 R HN 0.364 nan 8.270 nan 0.000 0.561 123 P HA -0.030 nan 4.420 nan 0.000 0.269 123 P C -0.247 177.048 177.300 -0.008 0.000 1.215 123 P CA -0.000 63.094 63.100 -0.010 0.000 0.780 123 P CB 0.756 32.450 31.700 -0.010 0.000 0.898 124 Q N 0.000 119.794 119.800 -0.009 0.000 2.315 124 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 124 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 124 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 124 Q HN 0.000 nan 8.270 nan 0.000 0.481