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 3cp5_1_A DATA FIRST_RESID 9 DATA SEQUENCE DPEALAAEIG PVKQVSLGEQ IDAALAQQGE QLFNTYCTAC HRLDERFIGP DATA SEQUENCE ALRDVTKRRG PVYIMNVMLN PNGMIQRHPV MKQLVQEYGT MMTDMALSEE DATA SEQUENCE QARAILEYLR QVAENQ 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.316 176.300 0.026 0.000 2.045 9 D CA 0.000 54.004 54.000 0.006 0.000 0.868 9 D CB 0.000 40.806 40.800 0.010 0.000 0.688 10 P HA -0.080 nan 4.420 nan 0.000 0.223 10 P C 1.039 178.484 177.300 0.241 0.000 1.151 10 P CA 0.767 63.957 63.100 0.151 0.000 0.787 10 P CB 0.746 32.523 31.700 0.128 0.000 0.788 11 E N 0.755 121.024 120.200 0.115 0.000 2.112 11 E HA -0.038 4.310 4.350 -0.003 0.000 0.190 11 E C 2.124 178.792 176.600 0.114 0.000 0.979 11 E CA 1.114 57.585 56.400 0.119 0.000 0.814 11 E CB -0.974 28.763 29.700 0.062 0.000 0.762 11 E HN 0.076 nan 8.360 nan 0.000 0.460 12 A N 0.746 123.614 122.820 0.079 0.000 1.908 12 A HA -0.168 4.150 4.320 -0.003 0.000 0.218 12 A C 2.255 179.884 177.584 0.076 0.000 1.181 12 A CA 1.505 53.579 52.037 0.061 0.000 0.627 12 A CB -0.818 18.203 19.000 0.035 0.000 0.818 12 A HN 0.349 nan 8.150 nan 0.000 0.445 13 L N -0.915 120.361 121.223 0.089 0.000 2.046 13 L HA -0.211 4.127 4.340 -0.003 0.000 0.208 13 L C 3.128 180.110 176.870 0.188 0.000 1.077 13 L CA 1.098 55.987 54.840 0.083 0.000 0.747 13 L CB -0.610 41.421 42.059 -0.046 0.000 0.896 13 L HN 0.456 nan 8.230 nan 0.000 0.432 14 A N 0.042 123.048 122.820 0.310 0.000 1.940 14 A HA -0.193 4.126 4.320 -0.003 0.000 0.219 14 A C 2.512 180.173 177.584 0.128 0.000 1.176 14 A CA 1.804 53.996 52.037 0.259 0.000 0.631 14 A CB -0.666 18.476 19.000 0.236 0.000 0.814 14 A HN 0.421 nan 8.150 nan 0.000 0.446 15 A N -0.350 122.532 122.820 0.103 0.000 1.930 15 A HA -0.140 4.178 4.320 -0.003 0.000 0.217 15 A C 1.909 179.523 177.584 0.050 0.000 1.175 15 A CA 1.568 53.641 52.037 0.061 0.000 0.627 15 A CB -0.446 18.585 19.000 0.051 0.000 0.815 15 A HN 0.643 nan 8.150 nan 0.000 0.443 16 E N -0.424 119.810 120.200 0.056 0.000 2.107 16 E HA -0.091 4.257 4.350 -0.003 0.000 0.191 16 E C 1.792 178.417 176.600 0.042 0.000 0.982 16 E CA 1.009 57.434 56.400 0.041 0.000 0.809 16 E CB -0.219 29.502 29.700 0.036 0.000 0.756 16 E HN 0.708 nan 8.360 nan 0.000 0.459 17 I N 0.427 121.033 120.570 0.060 0.000 2.252 17 I HA -0.082 4.086 4.170 -0.003 0.000 0.245 17 I C 1.377 177.512 176.117 0.030 0.000 1.102 17 I CA 0.775 62.106 61.300 0.051 0.000 1.385 17 I CB -0.548 37.500 38.000 0.080 0.000 1.064 17 I HN 0.164 nan 8.210 nan 0.000 0.414 18 G N 0.824 109.640 108.800 0.026 0.000 2.782 18 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.228 18 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.228 18 G C -2.126 172.770 174.900 -0.006 0.000 1.372 18 G CA -0.180 44.925 45.100 0.009 0.000 0.862 18 G HN 0.106 nan 8.290 nan 0.000 0.547 19 P HA 0.134 nan 4.420 nan 0.000 0.224 19 P C 1.026 178.323 177.300 -0.006 0.000 1.157 19 P CA 0.822 63.917 63.100 -0.008 0.000 0.799 19 P CB 0.137 31.828 31.700 -0.014 0.000 0.809 20 V N 1.589 121.497 119.914 -0.009 0.000 2.686 20 V HA 0.070 4.188 4.120 -0.003 0.000 0.295 20 V C 1.642 177.740 176.094 0.006 0.000 1.055 20 V CA 0.508 62.806 62.300 -0.004 0.000 1.050 20 V CB 1.037 32.854 31.823 -0.011 0.000 0.984 20 V HN 0.019 nan 8.190 nan 0.000 0.482 21 K N 2.359 122.764 120.400 0.009 0.000 2.387 21 K HA 0.207 4.526 4.320 -0.003 0.000 0.197 21 K C 0.318 176.927 176.600 0.016 0.000 1.127 21 K CA 0.157 56.453 56.287 0.015 0.000 0.950 21 K CB 0.605 33.112 32.500 0.012 0.000 1.017 21 K HN 0.872 nan 8.250 nan 0.000 0.519 22 Q N 0.338 120.144 119.800 0.011 0.000 2.482 22 Q HA 0.484 4.823 4.340 -0.003 0.000 0.286 22 Q C -1.085 174.919 176.000 0.007 0.000 1.007 22 Q CA -1.054 54.756 55.803 0.011 0.000 0.801 22 Q CB 2.149 30.893 28.738 0.009 0.000 1.455 22 Q HN -0.066 nan 8.270 nan 0.000 0.398 23 V N -1.726 118.193 119.914 0.007 0.000 3.040 23 V HA 0.836 4.954 4.120 -0.003 0.000 0.312 23 V C -0.788 175.308 176.094 0.004 0.000 1.115 23 V CA -0.650 61.653 62.300 0.005 0.000 0.998 23 V CB 2.054 33.880 31.823 0.005 0.000 1.042 23 V HN 0.806 nan 8.190 nan 0.000 0.433 24 S N 3.350 119.052 115.700 0.002 0.000 2.456 24 S HA 0.833 5.301 4.470 -0.003 0.000 0.316 24 S C -0.777 173.824 174.600 0.002 0.000 1.089 24 S CA -0.399 57.803 58.200 0.002 0.000 1.101 24 S CB 1.034 64.235 63.200 0.002 0.000 0.995 24 S HN 0.627 nan 8.310 nan 0.000 0.468 25 L N 2.566 123.790 121.223 0.001 0.000 2.346 25 L HA 0.700 5.038 4.340 -0.003 0.000 0.274 25 L C 0.913 177.783 176.870 -0.001 0.000 1.007 25 L CA -0.073 54.767 54.840 -0.000 0.000 0.818 25 L CB 1.486 43.544 42.059 -0.001 0.000 1.284 25 L HN 0.772 nan 8.230 nan 0.000 0.424 26 G N 0.291 109.091 108.800 -0.001 0.000 2.525 26 G HA2 0.264 4.223 3.960 -0.003 0.000 0.287 26 G HA3 0.264 4.223 3.960 -0.003 0.000 0.287 26 G C 0.512 175.410 174.900 -0.003 0.000 1.350 26 G CA -0.053 45.046 45.100 -0.001 0.000 1.039 26 G HN 0.669 nan 8.290 nan 0.000 0.513 27 E N -0.922 119.276 120.200 -0.003 0.000 2.208 27 E HA -0.043 4.305 4.350 -0.003 0.000 0.193 27 E C 1.079 177.676 176.600 -0.006 0.000 0.988 27 E CA 1.093 57.490 56.400 -0.004 0.000 0.828 27 E CB -0.025 29.673 29.700 -0.004 0.000 0.763 27 E HN 0.573 nan 8.360 nan 0.000 0.478 28 Q N -0.461 119.336 119.800 -0.005 0.000 2.484 28 Q HA 0.363 4.701 4.340 -0.003 0.000 0.285 28 Q C -0.282 175.715 176.000 -0.005 0.000 1.097 28 Q CA -1.098 54.702 55.803 -0.006 0.000 0.802 28 Q CB 1.009 29.744 28.738 -0.005 0.000 1.444 28 Q HN 0.022 nan 8.270 nan 0.000 0.429 29 I N 1.886 122.452 120.570 -0.007 0.000 2.775 29 I HA -0.112 4.057 4.170 -0.003 0.000 0.290 29 I C 0.337 176.455 176.117 0.002 0.000 1.203 29 I CA 0.428 61.726 61.300 -0.004 0.000 1.433 29 I CB 0.190 38.185 38.000 -0.008 0.000 1.354 29 I HN 0.551 nan 8.210 nan 0.000 0.579 30 D N 6.220 126.624 120.400 0.006 0.000 2.365 30 D HA 0.225 4.863 4.640 -0.003 0.000 0.237 30 D C 0.762 177.070 176.300 0.014 0.000 1.190 30 D CA -0.133 53.872 54.000 0.008 0.000 0.867 30 D CB 1.487 42.292 40.800 0.009 0.000 1.050 30 D HN 0.620 nan 8.370 nan 0.000 0.491 31 A N 4.096 126.924 122.820 0.013 0.000 1.933 31 A HA -0.044 4.274 4.320 -0.003 0.000 0.218 31 A C 2.093 179.690 177.584 0.021 0.000 1.175 31 A CA 1.663 53.711 52.037 0.018 0.000 0.628 31 A CB -0.419 18.589 19.000 0.013 0.000 0.814 31 A HN 0.633 nan 8.150 nan 0.000 0.444 32 A N -0.679 122.150 122.820 0.015 0.000 1.930 32 A HA 0.015 4.333 4.320 -0.003 0.000 0.217 32 A C 2.082 179.676 177.584 0.017 0.000 1.175 32 A CA 1.622 53.668 52.037 0.014 0.000 0.627 32 A CB -0.497 18.509 19.000 0.010 0.000 0.815 32 A HN 0.612 nan 8.150 nan 0.000 0.443 33 L N -0.387 120.848 121.223 0.020 0.000 2.093 33 L HA 0.029 4.368 4.340 -0.003 0.000 0.208 33 L C 2.612 179.505 176.870 0.039 0.000 1.085 33 L CA 1.936 56.790 54.840 0.023 0.000 0.755 33 L CB -0.697 41.374 42.059 0.020 0.000 0.904 33 L HN 0.322 nan 8.230 nan 0.000 0.435 34 A N -1.086 121.765 122.820 0.052 0.000 1.930 34 A HA -0.240 4.078 4.320 -0.003 0.000 0.217 34 A C 2.242 179.882 177.584 0.092 0.000 1.175 34 A CA 1.582 53.678 52.037 0.099 0.000 0.627 34 A CB -0.597 18.460 19.000 0.095 0.000 0.815 34 A HN 0.542 nan 8.150 nan 0.000 0.443 35 Q N -0.064 119.763 119.800 0.045 0.000 2.079 35 Q HA -0.205 4.134 4.340 -0.003 0.000 0.200 35 Q C 2.167 178.152 176.000 -0.024 0.000 0.974 35 Q CA 2.276 58.084 55.803 0.008 0.000 0.840 35 Q CB -0.505 28.238 28.738 0.009 0.000 0.898 35 Q HN 0.751 nan 8.270 nan 0.000 0.430 36 Q N -1.012 118.785 119.800 -0.005 0.000 2.061 36 Q HA -0.154 4.184 4.340 -0.003 0.000 0.204 36 Q C 1.835 177.823 176.000 -0.019 0.000 0.984 36 Q CA 1.732 57.531 55.803 -0.007 0.000 0.846 36 Q CB -0.618 28.125 28.738 0.007 0.000 0.902 36 Q HN 0.555 nan 8.270 nan 0.000 0.421 37 G N 0.692 109.489 108.800 -0.005 0.000 2.442 37 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.219 37 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.219 37 G C 1.197 175.972 174.900 -0.208 0.000 1.141 37 G CA 0.996 46.098 45.100 0.004 0.000 0.763 37 G HN 0.583 nan 8.290 nan 0.000 0.554 38 E N 0.144 120.067 120.200 -0.463 0.000 2.051 38 E HA -0.198 4.150 4.350 -0.003 0.000 0.192 38 E C 2.532 178.917 176.600 -0.358 0.000 0.991 38 E CA 1.268 57.114 56.400 -0.923 0.000 0.799 38 E CB -0.160 29.167 29.700 -0.622 0.000 0.748 38 E HN 0.603 nan 8.360 nan 0.000 0.449 39 Q N 0.130 119.831 119.800 -0.164 0.000 2.084 39 Q HA -0.158 4.180 4.340 -0.003 0.000 0.202 39 Q C 2.432 178.436 176.000 0.007 0.000 0.978 39 Q CA 1.442 57.212 55.803 -0.057 0.000 0.844 39 Q CB -0.088 28.634 28.738 -0.027 0.000 0.898 39 Q HN 0.361 nan 8.270 nan 0.000 0.426 40 L N -0.595 120.651 121.223 0.038 0.000 2.156 40 L HA -0.128 4.211 4.340 -0.003 0.000 0.208 40 L C 2.180 179.168 176.870 0.197 0.000 1.095 40 L CA 0.623 55.554 54.840 0.153 0.000 0.770 40 L CB -0.248 41.874 42.059 0.104 0.000 0.914 40 L HN 0.203 nan 8.230 nan 0.000 0.439 41 F N 0.856 120.784 119.950 -0.036 0.000 2.146 41 F HA -0.180 4.346 4.527 -0.002 0.000 0.298 41 F C 2.309 178.124 175.800 0.025 0.000 1.096 41 F CA 1.481 59.484 58.000 0.004 0.000 1.275 41 F CB -0.104 38.861 39.000 -0.060 0.000 1.008 41 F HN 0.108 nan 8.300 nan 0.000 0.480 42 N N -0.536 118.245 118.700 0.135 0.000 2.515 42 N HA -0.064 4.674 4.740 -0.003 0.000 0.185 42 N C 1.442 176.945 175.510 -0.013 0.000 1.109 42 N CA 1.233 54.319 53.050 0.060 0.000 0.903 42 N CB -0.021 38.508 38.487 0.069 0.000 0.969 42 N HN 0.330 nan 8.380 nan 0.000 0.450 43 T N -0.705 113.843 114.554 -0.010 0.000 2.939 43 T HA 0.039 4.388 4.350 -0.003 0.000 0.254 43 T C 1.287 175.877 174.700 -0.183 0.000 1.041 43 T CA 0.774 62.814 62.100 -0.100 0.000 1.142 43 T CB -0.009 68.801 68.868 -0.096 0.000 0.874 43 T HN 0.226 nan 8.240 nan 0.000 0.452 44 Y N -0.480 119.757 120.300 -0.104 0.000 2.524 44 Y HA 0.226 4.774 4.550 -0.003 0.000 0.270 44 Y C 2.237 178.034 175.900 -0.172 0.000 1.094 44 Y CA -0.172 57.862 58.100 -0.109 0.000 1.276 44 Y CB 0.283 38.694 38.460 -0.081 0.000 1.130 44 Y HN 0.272 nan 8.280 nan 0.000 0.536 45 C N -1.872 117.308 119.300 -0.199 0.000 3.095 45 C HA 0.031 4.490 4.460 -0.003 0.000 0.472 45 C C 2.483 177.252 174.990 -0.369 0.000 1.348 45 C CA 0.723 59.505 59.018 -0.395 0.000 2.206 45 C CB -0.669 26.450 27.740 -1.035 0.000 3.088 45 C HN 0.541 nan 8.230 nan 0.000 0.599 46 T N 0.639 114.983 114.554 -0.350 0.000 2.929 46 T HA -0.060 4.288 4.350 -0.003 0.000 0.271 46 T C 1.821 176.514 174.700 -0.012 0.000 1.085 46 T CA 1.518 63.552 62.100 -0.109 0.000 1.125 46 T CB -0.363 68.498 68.868 -0.012 0.000 0.874 46 T HN 0.493 nan 8.240 nan 0.000 0.494 47 A N 0.171 122.987 122.820 -0.006 0.000 2.019 47 A HA 0.015 4.333 4.320 -0.003 0.000 0.219 47 A C 2.436 180.125 177.584 0.175 0.000 1.164 47 A CA 1.406 53.482 52.037 0.066 0.000 0.644 47 A CB -0.930 18.080 19.000 0.016 0.000 0.805 47 A HN 0.717 nan 8.150 nan 0.000 0.449 48 C N -2.443 116.924 119.300 0.111 0.000 3.545 48 C HA 0.355 4.814 4.460 -0.003 0.000 0.368 48 C C 0.446 175.486 174.990 0.083 0.000 1.400 48 C CA -0.623 58.437 59.018 0.070 0.000 1.848 48 C CB -0.518 27.108 27.740 -0.191 0.000 2.576 48 C HN 0.552 nan 8.230 nan 0.000 0.683 49 H N 0.998 120.173 119.070 0.174 0.000 2.572 49 H HA 0.519 5.073 4.556 -0.002 0.000 0.359 49 H C -0.414 175.011 175.328 0.162 0.000 1.134 49 H CA -0.171 55.983 56.048 0.177 0.000 1.187 49 H CB 1.322 31.167 29.762 0.139 0.000 1.597 49 H HN 0.131 nan 8.280 nan 0.000 0.524 50 R N 1.715 122.385 120.500 0.283 0.000 2.828 50 R HA 0.310 4.649 4.340 -0.003 0.000 0.264 50 R C 1.300 177.720 176.300 0.200 0.000 1.022 50 R CA -0.831 55.372 56.100 0.172 0.000 1.021 50 R CB 1.744 32.067 30.300 0.038 0.000 1.163 50 R HN 0.532 nan 8.270 nan 0.000 0.494 51 L N 0.283 121.577 121.223 0.118 0.000 2.131 51 L HA -0.046 4.292 4.340 -0.003 0.000 0.206 51 L C 0.653 177.547 176.870 0.040 0.000 1.087 51 L CA 1.292 56.160 54.840 0.046 0.000 0.767 51 L CB 0.023 42.063 42.059 -0.032 0.000 0.917 51 L HN 0.481 nan 8.230 nan 0.000 0.441 52 D N -0.460 119.967 120.400 0.045 0.000 2.431 52 D HA 0.102 4.741 4.640 -0.003 0.000 0.213 52 D C 0.153 176.490 176.300 0.061 0.000 1.130 52 D CA 0.223 54.246 54.000 0.039 0.000 0.834 52 D CB 0.821 41.633 40.800 0.019 0.000 0.985 52 D HN 0.530 nan 8.370 nan 0.000 0.504 53 E N -0.565 119.689 120.200 0.091 0.000 2.423 53 E HA 0.414 4.762 4.350 -0.003 0.000 0.280 53 E C -0.756 175.951 176.600 0.178 0.000 1.030 53 E CA -0.944 55.526 56.400 0.117 0.000 0.812 53 E CB 1.657 31.418 29.700 0.101 0.000 1.313 53 E HN -0.239 nan 8.360 nan 0.000 0.456 54 R N 0.485 121.107 120.500 0.203 0.000 2.643 54 R HA 0.334 4.672 4.340 -0.003 0.000 0.270 54 R C -0.647 175.858 176.300 0.341 0.000 1.061 54 R CA 0.205 56.471 56.100 0.276 0.000 1.107 54 R CB 0.255 30.722 30.300 0.279 0.000 0.999 54 R HN 0.468 nan 8.270 nan 0.000 0.460 55 F N 0.479 120.503 119.950 0.123 0.000 2.546 55 F HA 0.294 4.819 4.527 -0.003 0.000 0.200 55 F C 1.208 177.046 175.800 0.062 0.000 1.416 55 F CA -0.583 57.459 58.000 0.070 0.000 1.120 55 F CB -0.189 38.835 39.000 0.041 0.000 1.997 55 F HN 0.266 nan 8.300 nan 0.000 0.174 56 I N 0.614 120.973 120.570 -0.351 0.000 2.353 56 I HA 0.099 4.268 4.170 -0.003 0.000 0.248 56 I C 1.162 177.188 176.117 -0.152 0.000 1.119 56 I CA 1.143 62.277 61.300 -0.276 0.000 1.417 56 I CB -0.660 37.145 38.000 -0.325 0.000 1.078 56 I HN 0.367 nan 8.210 nan 0.000 0.421 57 G N 0.149 108.758 108.800 -0.318 0.000 2.932 57 G HA2 0.510 4.468 3.960 -0.003 0.000 0.283 57 G HA3 0.510 4.468 3.960 -0.003 0.000 0.283 57 G C -2.729 171.938 174.900 -0.388 0.000 1.336 57 G CA -1.128 43.606 45.100 -0.611 0.000 1.056 57 G HN -0.176 nan 8.290 nan 0.000 0.522 58 P HA 0.319 nan 4.420 nan 0.000 0.272 58 P C 0.011 177.451 177.300 0.234 0.000 1.230 58 P CA -0.034 63.050 63.100 -0.026 0.000 0.788 58 P CB 0.760 32.434 31.700 -0.044 0.000 0.949 59 A N 2.123 125.066 122.820 0.204 0.000 2.498 59 A HA 0.149 4.467 4.320 -0.003 0.000 0.239 59 A C 1.124 178.780 177.584 0.119 0.000 1.068 59 A CA 0.116 52.257 52.037 0.175 0.000 0.766 59 A CB -0.721 18.356 19.000 0.128 0.000 1.003 59 A HN 0.604 nan 8.150 nan 0.000 0.497 60 L N 1.587 122.863 121.223 0.089 0.000 2.731 60 L HA 0.178 4.516 4.340 -0.003 0.000 0.240 60 L C 2.336 179.179 176.870 -0.047 0.000 1.120 60 L CA 0.087 54.934 54.840 0.012 0.000 0.913 60 L CB -0.293 41.764 42.059 -0.003 0.000 1.213 60 L HN 0.969 nan 8.230 nan 0.000 0.515 61 R N 0.968 121.436 120.500 -0.054 0.000 2.117 61 R HA -0.179 4.159 4.340 -0.003 0.000 0.243 61 R C 0.521 176.764 176.300 -0.095 0.000 1.143 61 R CA 1.744 57.779 56.100 -0.108 0.000 0.968 61 R CB 0.118 30.368 30.300 -0.084 0.000 0.863 61 R HN 0.256 nan 8.270 nan 0.000 0.444 62 D N -0.022 120.347 120.400 -0.051 0.000 2.427 62 D HA -0.004 4.635 4.640 -0.003 0.000 0.224 62 D C 1.121 177.400 176.300 -0.034 0.000 1.157 62 D CA 0.021 53.995 54.000 -0.044 0.000 0.828 62 D CB 0.846 41.630 40.800 -0.027 0.000 0.974 62 D HN 0.039 nan 8.370 nan 0.000 0.498 63 V N 1.208 121.101 119.914 -0.035 0.000 2.490 63 V HA -0.210 3.909 4.120 -0.003 0.000 0.250 63 V C 2.356 178.441 176.094 -0.016 0.000 1.061 63 V CA 2.548 64.840 62.300 -0.014 0.000 1.064 63 V CB -0.424 31.398 31.823 -0.002 0.000 0.670 63 V HN 0.354 nan 8.190 nan 0.000 0.461 64 T N -3.208 111.326 114.554 -0.034 0.000 3.072 64 T HA -0.091 4.257 4.350 -0.003 0.000 0.266 64 T C 1.608 176.290 174.700 -0.030 0.000 1.127 64 T CA 1.077 63.160 62.100 -0.029 0.000 1.107 64 T CB -0.294 68.549 68.868 -0.042 0.000 0.910 64 T HN 0.551 nan 8.240 nan 0.000 0.513 65 K N 0.338 120.718 120.400 -0.034 0.000 2.323 65 K HA 0.241 4.559 4.320 -0.003 0.000 0.197 65 K C 2.413 178.995 176.600 -0.031 0.000 1.043 65 K CA 0.178 56.447 56.287 -0.031 0.000 0.997 65 K CB 0.243 32.725 32.500 -0.030 0.000 0.807 65 K HN 0.291 nan 8.250 nan 0.000 0.497 66 R N -0.141 120.338 120.500 -0.035 0.000 2.225 66 R HA 0.152 4.491 4.340 -0.003 0.000 0.194 66 R C 0.314 176.564 176.300 -0.082 0.000 0.957 66 R CA 0.242 56.315 56.100 -0.046 0.000 1.042 66 R CB 0.539 30.818 30.300 -0.036 0.000 1.004 66 R HN -0.103 nan 8.270 nan 0.000 0.509 67 R N 0.029 120.482 120.500 -0.080 0.000 2.807 67 R HA 0.387 4.725 4.340 -0.003 0.000 0.276 67 R C -0.157 176.121 176.300 -0.038 0.000 0.979 67 R CA -0.790 55.236 56.100 -0.125 0.000 0.928 67 R CB 1.318 31.540 30.300 -0.131 0.000 1.191 67 R HN 0.082 nan 8.270 nan 0.000 0.471 68 G N 1.184 109.972 108.800 -0.020 0.000 2.572 68 G HA2 0.263 4.221 3.960 -0.003 0.000 0.261 68 G HA3 0.263 4.221 3.960 -0.003 0.000 0.261 68 G C -1.485 173.459 174.900 0.073 0.000 1.197 68 G CA -0.994 44.122 45.100 0.028 0.000 0.870 68 G HN 0.260 nan 8.290 nan 0.000 0.548 69 P HA -0.085 nan 4.420 nan 0.000 0.219 69 P C 1.858 179.187 177.300 0.048 0.000 1.150 69 P CA 0.581 63.706 63.100 0.042 0.000 0.814 69 P CB 0.212 31.924 31.700 0.021 0.000 0.787 70 V N -0.586 119.363 119.914 0.058 0.000 2.379 70 V HA -0.239 3.879 4.120 -0.003 0.000 0.245 70 V C 2.666 178.795 176.094 0.059 0.000 1.044 70 V CA 1.622 63.951 62.300 0.048 0.000 1.036 70 V CB -1.607 30.247 31.823 0.052 0.000 0.664 70 V HN -0.024 nan 8.190 nan 0.000 0.453 71 Y N 0.856 121.131 120.300 -0.041 0.000 2.081 71 Y HA -0.291 4.258 4.550 -0.002 0.000 0.280 71 Y C 2.265 178.113 175.900 -0.087 0.000 1.163 71 Y CA 2.098 60.142 58.100 -0.093 0.000 1.135 71 Y CB -0.244 38.138 38.460 -0.131 0.000 0.970 71 Y HN 0.182 nan 8.280 nan 0.000 0.498 72 I N -0.264 120.348 120.570 0.069 0.000 2.226 72 I HA -0.364 3.804 4.170 -0.003 0.000 0.245 72 I C 2.488 178.543 176.117 -0.102 0.000 1.100 72 I CA 1.465 62.745 61.300 -0.033 0.000 1.374 72 I CB -0.401 37.630 38.000 0.053 0.000 1.057 72 I HN 0.346 nan 8.210 nan 0.000 0.413 73 M N 0.158 119.720 119.600 -0.062 0.000 2.108 73 M HA -0.203 4.276 4.480 -0.003 0.000 0.261 73 M C 1.835 178.075 176.300 -0.100 0.000 1.066 73 M CA 1.724 56.985 55.300 -0.065 0.000 1.107 73 M CB -0.807 31.772 32.600 -0.036 0.000 1.356 73 M HN 0.289 nan 8.290 nan 0.000 0.406 74 N N 0.140 118.762 118.700 -0.129 0.000 2.354 74 N HA -0.040 4.698 4.740 -0.003 0.000 0.179 74 N C 1.744 177.137 175.510 -0.194 0.000 1.021 74 N CA 0.799 53.767 53.050 -0.136 0.000 0.887 74 N CB -0.327 38.096 38.487 -0.107 0.000 0.974 74 N HN 0.138 nan 8.380 nan 0.000 0.437 75 V N 1.492 121.218 119.914 -0.313 0.000 2.343 75 V HA -0.201 3.918 4.120 -0.003 0.000 0.247 75 V C 2.300 178.296 176.094 -0.162 0.000 1.051 75 V CA 1.397 63.518 62.300 -0.297 0.000 1.036 75 V CB -0.375 31.191 31.823 -0.429 0.000 0.654 75 V HN 0.285 nan 8.190 nan 0.000 0.451 76 M N -0.972 118.546 119.600 -0.137 0.000 2.117 76 M HA -0.138 4.341 4.480 -0.003 0.000 0.262 76 M C 2.088 178.333 176.300 -0.092 0.000 1.065 76 M CA 1.931 57.171 55.300 -0.100 0.000 1.114 76 M CB -0.322 32.221 32.600 -0.096 0.000 1.361 76 M HN 0.269 nan 8.290 nan 0.000 0.408 77 L N -1.062 120.107 121.223 -0.090 0.000 2.307 77 L HA -0.014 4.325 4.340 -0.003 0.000 0.211 77 L C 0.881 177.717 176.870 -0.056 0.000 1.099 77 L CA 0.477 55.274 54.840 -0.072 0.000 0.816 77 L CB -0.108 41.913 42.059 -0.064 0.000 0.952 77 L HN 0.295 nan 8.230 nan 0.000 0.455 78 N N -0.800 117.862 118.700 -0.063 0.000 2.646 78 N HA 0.115 4.853 4.740 -0.003 0.000 0.296 78 N C -1.934 173.543 175.510 -0.055 0.000 1.886 78 N CA -1.329 51.692 53.050 -0.048 0.000 0.855 78 N CB 0.592 39.055 38.487 -0.040 0.000 1.336 78 N HN -0.146 nan 8.380 nan 0.000 0.496 79 P HA -0.101 nan 4.420 nan 0.000 0.217 79 P C 0.485 177.769 177.300 -0.027 0.000 1.150 79 P CA 1.239 64.307 63.100 -0.053 0.000 0.832 79 P CB 0.458 32.136 31.700 -0.036 0.000 0.787 80 N N 0.103 118.795 118.700 -0.014 0.000 2.142 80 N HA -0.095 4.643 4.740 -0.003 0.000 0.186 80 N C 2.237 177.749 175.510 0.005 0.000 1.023 80 N CA 1.333 54.383 53.050 -0.001 0.000 0.852 80 N CB -0.840 37.647 38.487 0.000 0.000 0.998 80 N HN 0.158 nan 8.380 nan 0.000 0.424 81 G N 0.900 109.700 108.800 -0.000 0.000 2.408 81 G HA2 -0.180 3.779 3.960 -0.003 0.000 0.217 81 G HA3 -0.180 3.779 3.960 -0.003 0.000 0.217 81 G C 1.440 176.355 174.900 0.024 0.000 1.150 81 G CA 0.535 45.641 45.100 0.010 0.000 0.776 81 G HN 0.088 nan 8.290 nan 0.000 0.542 82 M N 0.251 119.853 119.600 0.004 0.000 2.175 82 M HA 0.120 4.598 4.480 -0.003 0.000 0.264 82 M C 2.586 178.926 176.300 0.066 0.000 1.063 82 M CA 0.884 56.196 55.300 0.020 0.000 1.119 82 M CB -0.825 31.713 32.600 -0.104 0.000 1.377 82 M HN 0.219 nan 8.290 nan 0.000 0.415 83 I N -0.096 120.497 120.570 0.037 0.000 2.315 83 I HA -0.297 3.871 4.170 -0.003 0.000 0.248 83 I C 2.387 178.541 176.117 0.060 0.000 1.117 83 I CA 1.135 62.468 61.300 0.055 0.000 1.404 83 I CB -0.253 37.768 38.000 0.035 0.000 1.071 83 I HN 0.394 nan 8.210 nan 0.000 0.419 84 Q N 0.161 119.989 119.800 0.047 0.000 2.172 84 Q HA -0.063 4.276 4.340 -0.003 0.000 0.200 84 Q C 1.848 177.877 176.000 0.048 0.000 0.964 84 Q CA 1.051 56.879 55.803 0.041 0.000 0.855 84 Q CB 0.159 28.915 28.738 0.029 0.000 0.918 84 Q HN 0.468 nan 8.270 nan 0.000 0.444 85 R N -1.366 119.175 120.500 0.067 0.000 2.469 85 R HA 0.153 4.491 4.340 -0.003 0.000 0.250 85 R C 0.189 176.536 176.300 0.078 0.000 0.909 85 R CA -0.089 56.047 56.100 0.060 0.000 1.050 85 R CB 0.847 31.178 30.300 0.052 0.000 1.256 85 R HN 0.082 nan 8.270 nan 0.000 0.550 86 H N 2.567 121.671 119.070 0.056 0.000 2.504 86 H HA 0.201 4.755 4.556 -0.003 0.000 0.322 86 H C -1.884 173.500 175.328 0.093 0.000 1.055 86 H CA -2.228 53.875 56.048 0.090 0.000 1.231 86 H CB 2.102 31.949 29.762 0.141 0.000 1.417 86 H HN -0.172 nan 8.280 nan 0.000 0.472 87 P HA -0.149 nan 4.420 nan 0.000 0.219 87 P C 1.520 178.942 177.300 0.203 0.000 1.146 87 P CA 0.601 63.749 63.100 0.080 0.000 0.808 87 P CB 0.599 32.289 31.700 -0.016 0.000 0.779 88 V N -0.357 119.804 119.914 0.411 0.000 2.379 88 V HA -0.190 3.928 4.120 -0.003 0.000 0.245 88 V C 2.681 178.935 176.094 0.267 0.000 1.044 88 V CA 1.558 64.034 62.300 0.293 0.000 1.036 88 V CB -1.041 30.926 31.823 0.240 0.000 0.664 88 V HN 0.037 nan 8.190 nan 0.000 0.453 89 M N -0.305 119.487 119.600 0.321 0.000 2.175 89 M HA -0.149 4.329 4.480 -0.003 0.000 0.264 89 M C 2.202 178.596 176.300 0.156 0.000 1.063 89 M CA 1.644 57.064 55.300 0.201 0.000 1.119 89 M CB -1.008 31.668 32.600 0.126 0.000 1.377 89 M HN 0.301 nan 8.290 nan 0.000 0.415 90 K N -0.078 120.416 120.400 0.157 0.000 2.057 90 K HA -0.206 4.112 4.320 -0.003 0.000 0.207 90 K C 2.131 178.794 176.600 0.105 0.000 1.049 90 K CA 1.213 57.566 56.287 0.110 0.000 0.931 90 K CB -0.074 32.480 32.500 0.090 0.000 0.714 90 K HN 0.219 nan 8.250 nan 0.000 0.440 91 Q N 1.039 120.907 119.800 0.114 0.000 2.084 91 Q HA -0.173 4.165 4.340 -0.003 0.000 0.202 91 Q C 2.071 178.150 176.000 0.131 0.000 0.978 91 Q CA 1.497 57.361 55.803 0.103 0.000 0.844 91 Q CB -0.183 28.612 28.738 0.095 0.000 0.898 91 Q HN 0.411 nan 8.270 nan 0.000 0.426 92 L N -0.070 121.256 121.223 0.171 0.000 2.083 92 L HA -0.175 4.163 4.340 -0.003 0.000 0.209 92 L C 2.562 179.586 176.870 0.256 0.000 1.083 92 L CA 0.722 55.715 54.840 0.254 0.000 0.752 92 L CB -0.432 41.758 42.059 0.217 0.000 0.899 92 L HN 0.036 nan 8.230 nan 0.000 0.433 93 V N -0.255 119.755 119.914 0.160 0.000 2.343 93 V HA -0.337 3.781 4.120 -0.003 0.000 0.247 93 V C 2.496 178.654 176.094 0.107 0.000 1.051 93 V CA 1.988 64.365 62.300 0.128 0.000 1.036 93 V CB -0.535 31.338 31.823 0.083 0.000 0.654 93 V HN 0.559 nan 8.190 nan 0.000 0.451 94 Q N 0.012 119.863 119.800 0.085 0.000 2.096 94 Q HA -0.293 4.045 4.340 -0.003 0.000 0.204 94 Q C 2.309 178.324 176.000 0.027 0.000 0.982 94 Q CA 2.296 58.129 55.803 0.048 0.000 0.850 94 Q CB -0.129 28.634 28.738 0.041 0.000 0.901 94 Q HN 0.782 nan 8.270 nan 0.000 0.422 95 E N -1.114 119.109 120.200 0.037 0.000 2.072 95 E HA -0.179 4.169 4.350 -0.003 0.000 0.190 95 E C 1.231 177.700 176.600 -0.218 0.000 0.982 95 E CA 1.063 57.405 56.400 -0.096 0.000 0.803 95 E CB 0.024 29.659 29.700 -0.108 0.000 0.755 95 E HN 0.494 nan 8.360 nan 0.000 0.453 96 Y N -1.316 118.990 120.300 0.009 0.000 2.509 96 Y HA 0.218 4.766 4.550 -0.003 0.000 0.270 96 Y C 1.754 177.641 175.900 -0.021 0.000 1.103 96 Y CA 0.595 58.690 58.100 -0.008 0.000 1.278 96 Y CB 1.093 39.550 38.460 -0.005 0.000 1.087 96 Y HN 0.293 nan 8.280 nan 0.000 0.542 97 G N 0.002 108.868 108.800 0.109 0.000 3.329 97 G HA2 -0.373 3.585 3.960 -0.003 0.000 0.220 97 G HA3 -0.373 3.585 3.960 -0.003 0.000 0.220 97 G C 0.749 175.677 174.900 0.046 0.000 1.358 97 G CA 0.468 45.598 45.100 0.050 0.000 0.856 97 G HN 0.470 nan 8.290 nan 0.000 0.551 98 T N 0.228 114.810 114.554 0.046 0.000 2.828 98 T HA 0.670 5.018 4.350 -0.003 0.000 0.290 98 T C 0.457 175.170 174.700 0.023 0.000 1.019 98 T CA 0.075 62.186 62.100 0.018 0.000 1.031 98 T CB 1.229 70.091 68.868 -0.009 0.000 1.001 98 T HN 0.516 nan 8.240 nan 0.000 0.531 99 M N 1.565 121.168 119.600 0.006 0.000 2.456 99 M HA 0.385 4.863 4.480 -0.003 0.000 0.324 99 M C -0.141 176.155 176.300 -0.007 0.000 1.124 99 M CA -0.836 54.468 55.300 0.007 0.000 0.959 99 M CB 2.304 34.911 32.600 0.011 0.000 1.692 99 M HN 0.676 nan 8.290 nan 0.000 0.444 100 M N 2.054 121.651 119.600 -0.005 0.000 2.228 100 M HA 0.232 4.710 4.480 -0.003 0.000 0.351 100 M C -0.857 175.443 176.300 0.001 0.000 1.233 100 M CA 0.731 56.030 55.300 -0.002 0.000 1.129 100 M CB 0.637 33.243 32.600 0.010 0.000 1.604 100 M HN 0.709 nan 8.290 nan 0.000 0.457 101 T N 1.852 116.409 114.554 0.004 0.000 2.916 101 T HA 0.242 4.591 4.350 -0.003 0.000 0.292 101 T C -1.145 173.562 174.700 0.010 0.000 1.064 101 T CA -0.839 61.264 62.100 0.005 0.000 1.011 101 T CB 1.321 70.192 68.868 0.005 0.000 1.152 101 T HN 0.623 nan 8.240 nan 0.000 0.510 102 D N 0.552 120.957 120.400 0.008 0.000 2.533 102 D HA 0.036 4.674 4.640 -0.003 0.000 0.236 102 D C 0.273 176.593 176.300 0.033 0.000 1.137 102 D CA 0.460 54.467 54.000 0.011 0.000 0.867 102 D CB 0.488 41.292 40.800 0.007 0.000 1.170 102 D HN 0.429 nan 8.370 nan 0.000 0.474 103 M N 2.789 122.418 119.600 0.049 0.000 2.346 103 M HA 0.277 4.755 4.480 -0.003 0.000 0.280 103 M C 0.870 177.252 176.300 0.138 0.000 1.075 103 M CA -0.033 55.340 55.300 0.122 0.000 0.989 103 M CB 0.465 33.187 32.600 0.204 0.000 1.447 103 M HN 0.527 nan 8.290 nan 0.000 0.511 104 A N 1.240 124.094 122.820 0.058 0.000 2.791 104 A HA -0.180 4.139 4.320 -0.003 0.000 0.292 104 A C -0.127 177.470 177.584 0.021 0.000 1.487 104 A CA 0.424 52.487 52.037 0.043 0.000 0.760 104 A CB -2.452 16.582 19.000 0.058 0.000 1.031 104 A HN 0.514 nan 8.150 nan 0.000 0.503 105 L N 0.273 121.464 121.223 -0.055 0.000 2.371 105 L HA 0.479 4.817 4.340 -0.003 0.000 0.272 105 L C 1.092 177.905 176.870 -0.094 0.000 1.124 105 L CA 0.265 55.012 54.840 -0.156 0.000 0.816 105 L CB 1.623 43.523 42.059 -0.264 0.000 1.129 105 L HN 0.542 nan 8.230 nan 0.000 0.448 106 S N 0.817 116.464 115.700 -0.089 0.000 2.646 106 S HA 0.069 4.538 4.470 -0.003 0.000 0.276 106 S C 0.973 175.535 174.600 -0.064 0.000 1.222 106 S CA -0.574 57.592 58.200 -0.057 0.000 1.014 106 S CB 1.265 64.444 63.200 -0.035 0.000 0.991 106 S HN 0.756 nan 8.310 nan 0.000 0.533 107 E N 1.665 121.839 120.200 -0.044 0.000 2.097 107 E HA -0.219 4.130 4.350 -0.003 0.000 0.196 107 E C 1.512 178.090 176.600 -0.037 0.000 1.000 107 E CA 1.511 57.887 56.400 -0.039 0.000 0.804 107 E CB -0.271 29.414 29.700 -0.026 0.000 0.740 107 E HN 0.789 nan 8.360 nan 0.000 0.454 108 E N 0.607 120.789 120.200 -0.030 0.000 2.110 108 E HA -0.200 4.148 4.350 -0.003 0.000 0.193 108 E C 2.086 178.668 176.600 -0.031 0.000 0.988 108 E CA 1.148 57.535 56.400 -0.023 0.000 0.804 108 E CB -0.056 29.636 29.700 -0.014 0.000 0.745 108 E HN 0.441 nan 8.360 nan 0.000 0.458 109 Q N -0.137 119.631 119.800 -0.053 0.000 2.050 109 Q HA -0.116 4.222 4.340 -0.003 0.000 0.202 109 Q C 2.210 178.161 176.000 -0.083 0.000 0.980 109 Q CA 1.669 57.425 55.803 -0.079 0.000 0.840 109 Q CB -0.207 28.439 28.738 -0.152 0.000 0.898 109 Q HN 0.299 nan 8.270 nan 0.000 0.424 110 A N 1.036 123.801 122.820 -0.092 0.000 1.933 110 A HA -0.205 4.113 4.320 -0.003 0.000 0.218 110 A C 2.047 179.614 177.584 -0.028 0.000 1.175 110 A CA 1.604 53.598 52.037 -0.072 0.000 0.628 110 A CB -0.394 18.559 19.000 -0.078 0.000 0.814 110 A HN 0.126 nan 8.150 nan 0.000 0.444 111 R N 0.249 120.736 120.500 -0.022 0.000 2.092 111 R HA 0.022 4.361 4.340 -0.003 0.000 0.231 111 R C 2.076 178.382 176.300 0.010 0.000 1.119 111 R CA 1.778 57.874 56.100 -0.005 0.000 0.970 111 R CB -0.839 29.457 30.300 -0.007 0.000 0.864 111 R HN 0.385 nan 8.270 nan 0.000 0.440 112 A N 0.489 123.316 122.820 0.011 0.000 1.877 112 A HA -0.086 4.232 4.320 -0.003 0.000 0.216 112 A C 2.260 179.884 177.584 0.067 0.000 1.186 112 A CA 1.618 53.674 52.037 0.030 0.000 0.620 112 A CB -0.584 18.427 19.000 0.018 0.000 0.822 112 A HN 0.356 nan 8.150 nan 0.000 0.443 113 I N -0.728 119.884 120.570 0.069 0.000 2.226 113 I HA -0.240 3.928 4.170 -0.003 0.000 0.245 113 I C 2.421 178.621 176.117 0.138 0.000 1.100 113 I CA 1.245 62.632 61.300 0.146 0.000 1.374 113 I CB -0.306 37.776 38.000 0.137 0.000 1.057 113 I HN 0.397 nan 8.210 nan 0.000 0.413 114 L N 1.060 122.323 121.223 0.066 0.000 2.083 114 L HA -0.218 4.120 4.340 -0.003 0.000 0.209 114 L C 2.333 179.218 176.870 0.025 0.000 1.083 114 L CA 1.907 56.768 54.840 0.035 0.000 0.752 114 L CB -0.592 41.476 42.059 0.015 0.000 0.899 114 L HN 0.129 nan 8.230 nan 0.000 0.433 115 E N -1.429 118.796 120.200 0.042 0.000 2.077 115 E HA -0.302 4.047 4.350 -0.003 0.000 0.193 115 E C 2.116 178.746 176.600 0.051 0.000 0.989 115 E CA 1.610 58.032 56.400 0.036 0.000 0.800 115 E CB -0.512 29.213 29.700 0.041 0.000 0.746 115 E HN 0.626 nan 8.360 nan 0.000 0.452 116 Y N 0.624 120.898 120.300 -0.043 0.000 2.165 116 Y HA -0.182 4.368 4.550 -0.001 0.000 0.286 116 Y C 1.754 177.582 175.900 -0.120 0.000 1.155 116 Y CA 1.736 59.790 58.100 -0.078 0.000 1.164 116 Y CB -0.337 38.076 38.460 -0.078 0.000 0.978 116 Y HN 0.051 nan 8.280 nan 0.000 0.513 117 L N -0.196 120.886 121.223 -0.233 0.000 2.083 117 L HA -0.233 4.106 4.340 -0.003 0.000 0.209 117 L C 2.587 179.315 176.870 -0.238 0.000 1.083 117 L CA 1.550 56.201 54.840 -0.314 0.000 0.752 117 L CB -0.520 41.454 42.059 -0.142 0.000 0.899 117 L HN 0.148 nan 8.230 nan 0.000 0.433 118 R N -0.458 119.957 120.500 -0.141 0.000 2.081 118 R HA -0.216 4.123 4.340 -0.003 0.000 0.235 118 R C 2.308 178.530 176.300 -0.130 0.000 1.131 118 R CA 1.399 57.436 56.100 -0.105 0.000 0.960 118 R CB -0.289 29.977 30.300 -0.057 0.000 0.856 118 R HN 0.248 nan 8.270 nan 0.000 0.436 119 Q N 0.871 120.577 119.800 -0.157 0.000 2.046 119 Q HA -0.116 4.222 4.340 -0.003 0.000 0.200 119 Q C 2.089 177.961 176.000 -0.213 0.000 0.975 119 Q CA 1.882 57.596 55.803 -0.149 0.000 0.836 119 Q CB -0.089 28.590 28.738 -0.097 0.000 0.896 119 Q HN 0.331 nan 8.270 nan 0.000 0.428 120 V N -1.635 118.053 119.914 -0.376 0.000 2.626 120 V HA -0.013 4.106 4.120 -0.003 0.000 0.252 120 V C 2.099 178.060 176.094 -0.221 0.000 1.067 120 V CA 1.619 63.707 62.300 -0.353 0.000 1.081 120 V CB -1.446 30.038 31.823 -0.564 0.000 0.686 120 V HN 0.337 nan 8.190 nan 0.000 0.468 121 A N 0.166 122.870 122.820 -0.193 0.000 1.969 121 A HA -0.109 4.209 4.320 -0.003 0.000 0.218 121 A C 2.191 179.720 177.584 -0.093 0.000 1.169 121 A CA 1.600 53.562 52.037 -0.124 0.000 0.635 121 A CB -0.439 18.498 19.000 -0.104 0.000 0.810 121 A HN 0.579 nan 8.150 nan 0.000 0.445 122 E N 0.359 120.504 120.200 -0.092 0.000 2.158 122 E HA -0.106 4.242 4.350 -0.003 0.000 0.191 122 E C 1.443 178.007 176.600 -0.060 0.000 0.982 122 E CA 0.735 57.096 56.400 -0.066 0.000 0.823 122 E CB -0.394 29.272 29.700 -0.057 0.000 0.766 122 E HN 0.548 nan 8.360 nan 0.000 0.468 123 N N 1.095 119.749 118.700 -0.076 0.000 2.244 123 N HA -0.099 4.639 4.740 -0.003 0.000 0.183 123 N C 0.281 175.760 175.510 -0.051 0.000 1.016 123 N CA 0.471 53.484 53.050 -0.061 0.000 0.866 123 N CB 0.055 38.498 38.487 -0.075 0.000 0.980 123 N HN 0.213 nan 8.380 nan 0.000 0.430 124 Q N 0.000 119.765 119.800 -0.059 0.000 2.315 124 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 124 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 124 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 124 Q HN 0.000 nan 8.270 nan 0.000 0.481