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 1kf3_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.607 176.600 0.012 0.000 0.988 1 K CA 0.000 56.294 56.287 0.011 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 1.809 122.016 120.200 0.012 0.000 2.465 2 E HA 0.007 4.330 4.350 -0.045 0.000 0.260 2 E C -0.464 176.145 176.600 0.016 0.000 0.980 2 E CA 0.127 56.535 56.400 0.013 0.000 0.927 2 E CB 0.559 30.267 29.700 0.013 0.000 0.934 2 E HN 0.480 nan 8.360 nan 0.000 0.459 3 T N 1.324 115.887 114.554 0.015 0.000 2.828 3 T HA 0.320 4.643 4.350 -0.045 0.000 0.290 3 T C 1.199 175.907 174.700 0.014 0.000 1.019 3 T CA -0.210 61.897 62.100 0.013 0.000 1.031 3 T CB 1.568 70.441 68.868 0.009 0.000 1.001 3 T HN 0.506 nan 8.240 nan 0.000 0.531 4 A N 1.507 124.328 122.820 0.002 0.000 1.933 4 A HA 0.160 4.453 4.320 -0.045 0.000 0.218 4 A C 2.649 180.230 177.584 -0.004 0.000 1.175 4 A CA 1.820 53.847 52.037 -0.017 0.000 0.628 4 A CB -1.523 17.437 19.000 -0.067 0.000 0.814 4 A HN 1.255 nan 8.150 nan 0.000 0.444 5 A N -0.214 122.600 122.820 -0.011 0.000 1.898 5 A HA 0.187 4.480 4.320 -0.045 0.000 0.216 5 A C 2.491 180.127 177.584 0.087 0.000 1.181 5 A CA 1.992 54.035 52.037 0.010 0.000 0.620 5 A CB -0.953 18.032 19.000 -0.025 0.000 0.819 5 A HN 1.040 nan 8.150 nan 0.000 0.442 6 A N -0.221 122.633 122.820 0.056 0.000 1.930 6 A HA -0.144 4.150 4.320 -0.045 0.000 0.217 6 A C 2.120 179.741 177.584 0.062 0.000 1.175 6 A CA 1.924 53.996 52.037 0.057 0.000 0.627 6 A CB -0.435 18.584 19.000 0.031 0.000 0.815 6 A HN 0.557 nan 8.150 nan 0.000 0.443 7 K N -1.395 119.039 120.400 0.057 0.000 2.057 7 K HA -0.173 4.120 4.320 -0.045 0.000 0.207 7 K C 1.788 178.418 176.600 0.051 0.000 1.049 7 K CA 1.662 57.971 56.287 0.037 0.000 0.931 7 K CB -0.343 32.179 32.500 0.038 0.000 0.714 7 K HN 0.410 nan 8.250 nan 0.000 0.440 8 F N 2.151 122.101 119.950 0.000 0.000 2.126 8 F HA -0.196 4.300 4.527 -0.050 0.000 0.299 8 F C 2.274 178.116 175.800 0.069 0.000 1.096 8 F CA 1.960 60.009 58.000 0.082 0.000 1.255 8 F CB -0.178 38.853 39.000 0.052 0.000 0.997 8 F HN 0.183 nan 8.300 nan 0.000 0.479 9 E N 0.271 120.583 120.200 0.186 0.000 2.051 9 E HA -0.304 4.019 4.350 -0.045 0.000 0.192 9 E C 2.515 179.093 176.600 -0.037 0.000 0.991 9 E CA 1.362 57.815 56.400 0.089 0.000 0.799 9 E CB -0.299 29.476 29.700 0.126 0.000 0.748 9 E HN 0.431 nan 8.360 nan 0.000 0.449 10 R N 0.453 120.927 120.500 -0.044 0.000 2.081 10 R HA -0.192 4.121 4.340 -0.045 0.000 0.235 10 R C 2.442 178.659 176.300 -0.140 0.000 1.131 10 R CA 2.022 58.085 56.100 -0.062 0.000 0.960 10 R CB -0.165 30.106 30.300 -0.048 0.000 0.856 10 R HN 0.219 nan 8.270 nan 0.000 0.436 11 Q N -1.423 118.183 119.800 -0.324 0.000 2.331 11 Q HA -0.097 4.216 4.340 -0.045 0.000 0.203 11 Q C 0.677 176.089 176.000 -0.981 0.000 0.944 11 Q CA 0.954 56.379 55.803 -0.630 0.000 0.892 11 Q CB 0.426 28.676 28.738 -0.814 0.000 0.983 11 Q HN 0.541 nan 8.270 nan 0.000 0.482 12 H N -1.569 117.195 119.070 -0.511 0.000 3.457 12 H HA 0.260 4.790 4.556 -0.044 0.000 0.255 12 H C -0.056 175.099 175.328 -0.289 0.000 1.082 12 H CA -0.112 55.546 56.048 -0.651 0.000 1.189 12 H CB 0.763 29.922 29.762 -1.004 0.000 1.511 12 H HN 0.189 nan 8.280 nan 0.000 0.527 13 M N 1.419 120.998 119.600 -0.035 0.000 2.238 13 M HA 0.215 4.668 4.480 -0.045 0.000 0.350 13 M C -0.524 175.818 176.300 0.071 0.000 1.138 13 M CA -0.247 55.079 55.300 0.044 0.000 1.040 13 M CB 1.588 34.229 32.600 0.068 0.000 1.639 13 M HN -0.030 nan 8.290 nan 0.000 0.451 14 D N 1.317 121.722 120.400 0.009 0.000 2.429 14 D HA 0.203 4.816 4.640 -0.045 0.000 0.255 14 D C 0.592 176.907 176.300 0.025 0.000 1.257 14 D CA -0.086 53.898 54.000 -0.025 0.000 0.890 14 D CB 0.785 41.520 40.800 -0.108 0.000 1.267 14 D HN 0.569 nan 8.370 nan 0.000 0.521 15 S N -0.021 115.710 115.700 0.051 0.000 2.561 15 S HA -0.030 4.413 4.470 -0.045 0.000 0.225 15 S C 1.438 176.084 174.600 0.077 0.000 0.977 15 S CA 0.176 58.419 58.200 0.073 0.000 0.926 15 S CB 0.150 63.386 63.200 0.061 0.000 0.769 15 S HN 0.153 nan 8.310 nan 0.000 0.533 16 S N 1.574 117.318 115.700 0.073 0.000 2.528 16 S HA 0.130 4.573 4.470 -0.045 0.000 0.219 16 S C 0.889 175.537 174.600 0.080 0.000 0.985 16 S CA 0.601 58.837 58.200 0.060 0.000 0.914 16 S CB 0.073 63.294 63.200 0.035 0.000 0.776 16 S HN 0.894 nan 8.310 nan 0.000 0.526 17 T N -1.986 112.653 114.554 0.143 0.000 2.906 17 T HA 0.500 4.823 4.350 -0.045 0.000 0.295 17 T C 0.565 175.334 174.700 0.116 0.000 1.061 17 T CA -0.561 61.612 62.100 0.123 0.000 1.000 17 T CB 1.846 70.809 68.868 0.159 0.000 1.103 17 T HN -0.170 nan 8.240 nan 0.000 0.486 18 S N 0.517 116.187 115.700 -0.050 0.000 2.478 18 S HA 0.551 4.995 4.470 -0.045 0.000 0.222 18 S C 0.622 174.976 174.600 -0.410 0.000 1.008 18 S CA 0.466 58.596 58.200 -0.116 0.000 0.928 18 S CB -0.657 62.494 63.200 -0.081 0.000 0.781 18 S HN 1.341 nan 8.310 nan 0.000 0.518 19 A N -0.111 122.299 122.820 -0.683 0.000 2.586 19 A HA 0.720 5.013 4.320 -0.045 0.000 0.291 19 A C -0.678 176.447 177.584 -0.765 0.000 1.062 19 A CA -0.327 51.176 52.037 -0.890 0.000 0.666 19 A CB 0.164 18.918 19.000 -0.409 0.000 1.281 19 A HN 0.719 nan 8.150 nan 0.000 0.421 20 A N 0.429 122.804 122.820 -0.742 0.000 2.477 20 A HA 0.510 4.803 4.320 -0.045 0.000 0.246 20 A C 1.103 178.525 177.584 -0.271 0.000 1.078 20 A CA 0.566 52.216 52.037 -0.646 0.000 0.770 20 A CB -0.252 18.383 19.000 -0.610 0.000 1.011 20 A HN 2.006 nan 8.150 nan 0.000 0.494 21 S N 0.279 115.906 115.700 -0.122 0.000 2.559 21 S HA 0.397 4.840 4.470 -0.045 0.000 0.226 21 S C 0.409 175.004 174.600 -0.009 0.000 1.000 21 S CA 0.384 58.551 58.200 -0.057 0.000 0.948 21 S CB -0.462 62.723 63.200 -0.026 0.000 0.870 21 S HN 1.847 nan 8.310 nan 0.000 0.497 22 S N 0.614 116.328 115.700 0.024 0.000 2.615 22 S HA 0.482 4.925 4.470 -0.045 0.000 0.269 22 S C 0.618 175.258 174.600 0.066 0.000 1.161 22 S CA 0.030 58.253 58.200 0.038 0.000 0.817 22 S CB 0.854 64.079 63.200 0.042 0.000 1.131 22 S HN 0.397 nan 8.310 nan 0.000 0.467 23 S N 0.790 116.522 115.700 0.054 0.000 2.469 23 S HA -0.091 4.352 4.470 -0.045 0.000 0.238 23 S C 1.077 175.732 174.600 0.091 0.000 0.998 23 S CA 1.522 59.763 58.200 0.068 0.000 0.957 23 S CB -0.838 62.391 63.200 0.048 0.000 0.764 23 S HN 0.717 nan 8.310 nan 0.000 0.514 24 N N 0.091 118.841 118.700 0.084 0.000 2.336 24 N HA 0.144 4.858 4.740 -0.045 0.000 0.189 24 N C 0.912 176.467 175.510 0.075 0.000 1.113 24 N CA -0.063 53.030 53.050 0.071 0.000 0.858 24 N CB -0.472 38.037 38.487 0.036 0.000 0.970 24 N HN 0.575 nan 8.380 nan 0.000 0.471 25 Y N 0.186 120.480 120.300 -0.010 0.000 2.081 25 Y HA -0.366 4.164 4.550 -0.034 0.000 0.280 25 Y C 2.159 178.017 175.900 -0.070 0.000 1.163 25 Y CA 1.867 59.939 58.100 -0.047 0.000 1.135 25 Y CB -0.562 37.876 38.460 -0.036 0.000 0.970 25 Y HN 0.137 nan 8.280 nan 0.000 0.498 26 c N 0.785 119.452 118.600 0.112 0.000 2.429 26 c HA -0.180 4.363 4.570 -0.045 0.000 0.277 26 c C 2.510 176.560 174.090 -0.066 0.000 1.262 26 c CA 1.235 57.572 56.329 0.013 0.000 1.733 26 c CB -1.408 41.201 42.510 0.166 0.000 2.010 26 c HN 0.645 nan 8.230 nan 0.000 0.483 27 N N 0.752 119.490 118.700 0.064 0.000 2.061 27 N HA -0.193 4.520 4.740 -0.045 0.000 0.193 27 N C 1.734 177.225 175.510 -0.032 0.000 1.030 27 N CA 1.590 54.698 53.050 0.096 0.000 0.856 27 N CB -0.650 37.894 38.487 0.095 0.000 1.023 27 N HN 0.663 nan 8.380 nan 0.000 0.424 28 Q N -0.243 119.485 119.800 -0.119 0.000 2.046 28 Q HA 0.061 4.374 4.340 -0.045 0.000 0.200 28 Q C 1.846 177.689 176.000 -0.263 0.000 0.975 28 Q CA 1.186 56.885 55.803 -0.172 0.000 0.836 28 Q CB 0.025 28.648 28.738 -0.191 0.000 0.896 28 Q HN 0.174 nan 8.270 nan 0.000 0.428 29 M N -0.638 118.690 119.600 -0.452 0.000 2.200 29 M HA -0.075 4.379 4.480 -0.045 0.000 0.265 29 M C 1.978 178.117 176.300 -0.269 0.000 1.066 29 M CA 1.131 56.094 55.300 -0.561 0.000 1.127 29 M CB -0.640 31.237 32.600 -1.206 0.000 1.379 29 M HN 0.372 nan 8.290 nan 0.000 0.420 30 M N -0.047 119.437 119.600 -0.193 0.000 2.108 30 M HA -0.196 4.257 4.480 -0.045 0.000 0.261 30 M C 2.100 178.359 176.300 -0.068 0.000 1.066 30 M CA 1.565 56.786 55.300 -0.133 0.000 1.107 30 M CB -1.265 31.104 32.600 -0.386 0.000 1.356 30 M HN 0.264 nan 8.290 nan 0.000 0.406 31 K N -0.321 120.042 120.400 -0.062 0.000 2.031 31 K HA -0.105 4.188 4.320 -0.045 0.000 0.205 31 K C 2.280 178.849 176.600 -0.052 0.000 1.049 31 K CA 1.641 57.908 56.287 -0.034 0.000 0.939 31 K CB -0.091 32.391 32.500 -0.030 0.000 0.717 31 K HN 0.166 nan 8.250 nan 0.000 0.438 32 S N 0.220 115.866 115.700 -0.089 0.000 2.423 32 S HA -0.030 4.413 4.470 -0.045 0.000 0.231 32 S C 1.573 176.131 174.600 -0.071 0.000 1.014 32 S CA 0.673 58.820 58.200 -0.087 0.000 0.965 32 S CB -0.089 63.033 63.200 -0.130 0.000 0.785 32 S HN 0.255 nan 8.310 nan 0.000 0.495 33 R N 1.181 121.641 120.500 -0.066 0.000 2.320 33 R HA 0.230 4.544 4.340 -0.045 0.000 0.211 33 R C 0.514 176.795 176.300 -0.032 0.000 0.931 33 R CA 0.226 56.304 56.100 -0.038 0.000 1.071 33 R CB -1.200 29.102 30.300 0.004 0.000 1.025 33 R HN 0.488 nan 8.270 nan 0.000 0.495 34 N N 0.145 118.830 118.700 -0.025 0.000 2.776 34 N HA -0.158 4.555 4.740 -0.045 0.000 0.250 34 N C 0.166 175.673 175.510 -0.005 0.000 1.112 34 N CA 0.408 53.452 53.050 -0.010 0.000 0.733 34 N CB -1.387 37.094 38.487 -0.010 0.000 1.097 34 N HN 0.268 nan 8.380 nan 0.000 0.558 35 L N -1.060 120.155 121.223 -0.013 0.000 2.558 35 L HA 0.124 4.437 4.340 -0.045 0.000 0.225 35 L C 1.678 178.573 176.870 0.041 0.000 1.128 35 L CA 1.385 56.214 54.840 -0.018 0.000 0.868 35 L CB -0.085 41.929 42.059 -0.074 0.000 1.006 35 L HN 0.428 nan 8.230 nan 0.000 0.454 36 T N -4.932 109.668 114.554 0.077 0.000 3.132 36 T HA 0.067 4.390 4.350 -0.045 0.000 0.274 36 T C 1.413 176.234 174.700 0.202 0.000 1.011 36 T CA -0.398 61.797 62.100 0.158 0.000 0.899 36 T CB 0.309 69.278 68.868 0.168 0.000 1.089 36 T HN 0.113 nan 8.240 nan 0.000 0.543 37 K N 1.397 121.879 120.400 0.137 0.000 2.025 37 K HA -0.109 4.184 4.320 -0.045 0.000 0.207 37 K C 1.105 177.838 176.600 0.223 0.000 1.049 37 K CA 1.783 58.156 56.287 0.143 0.000 0.933 37 K CB 0.014 32.558 32.500 0.073 0.000 0.714 37 K HN 0.245 nan 8.250 nan 0.000 0.438 38 D N 0.002 120.482 120.400 0.133 0.000 2.380 38 D HA 0.029 4.642 4.640 -0.045 0.000 0.212 38 D C 0.272 176.446 176.300 -0.211 0.000 1.021 38 D CA 0.402 54.410 54.000 0.013 0.000 0.884 38 D CB 0.568 41.355 40.800 -0.022 0.000 1.001 38 D HN 0.344 nan 8.370 nan 0.000 0.506 39 R N -1.205 119.243 120.500 -0.087 0.000 2.712 39 R HA 0.426 4.739 4.340 -0.045 0.000 0.272 39 R C -1.383 174.992 176.300 0.126 0.000 1.032 39 R CA -0.748 55.248 56.100 -0.173 0.000 0.874 39 R CB 0.387 30.590 30.300 -0.161 0.000 1.256 39 R HN -0.203 nan 8.270 nan 0.000 0.468 40 c N 2.030 120.733 118.600 0.172 0.000 2.520 40 c HA 0.236 4.779 4.570 -0.045 0.000 0.369 40 c C 0.581 174.773 174.090 0.169 0.000 1.244 40 c CA -0.330 56.128 56.329 0.215 0.000 1.677 40 c CB -0.580 42.023 42.510 0.154 0.000 2.324 40 c HN 0.588 nan 8.230 nan 0.000 0.557 41 K N 5.377 125.892 120.400 0.192 0.000 2.447 41 K HA 0.058 4.351 4.320 -0.045 0.000 0.281 41 K C -1.166 175.562 176.600 0.213 0.000 1.031 41 K CA -0.674 55.695 56.287 0.136 0.000 1.019 41 K CB 0.926 33.462 32.500 0.061 0.000 0.918 41 K HN 0.430 nan 8.250 nan 0.000 0.476 42 P HA -0.068 nan 4.420 nan 0.000 0.221 42 P C 0.186 177.606 177.300 0.200 0.000 1.155 42 P CA 0.476 63.668 63.100 0.152 0.000 0.812 42 P CB 0.346 32.092 31.700 0.078 0.000 0.801 43 V N -0.684 119.312 119.914 0.137 0.000 2.971 43 V HA 0.718 4.811 4.120 -0.045 0.000 0.309 43 V C -1.830 174.267 176.094 0.004 0.000 1.130 43 V CA -0.738 61.619 62.300 0.095 0.000 0.964 43 V CB 2.298 34.167 31.823 0.076 0.000 1.029 43 V HN -0.014 nan 8.190 nan 0.000 0.427 44 N N 1.807 120.463 118.700 -0.073 0.000 2.745 44 N HA 0.630 5.343 4.740 -0.045 0.000 0.256 44 N C -1.491 173.833 175.510 -0.310 0.000 1.268 44 N CA -0.231 52.681 53.050 -0.231 0.000 0.887 44 N CB 2.666 40.914 38.487 -0.398 0.000 1.575 44 N HN 0.698 nan 8.380 nan 0.000 0.496 45 T N 1.923 116.189 114.554 -0.481 0.000 2.824 45 T HA 0.564 4.887 4.350 -0.045 0.000 0.282 45 T C -1.064 173.222 174.700 -0.690 0.000 0.993 45 T CA -0.204 61.562 62.100 -0.558 0.000 0.967 45 T CB 0.271 68.609 68.868 -0.884 0.000 0.960 45 T HN 0.249 nan 8.240 nan 0.000 0.441 46 F N 1.521 121.334 119.950 -0.228 0.000 2.450 46 F HA 0.614 5.109 4.527 -0.052 0.000 0.332 46 F C 0.019 175.648 175.800 -0.286 0.000 1.093 46 F CA -1.006 56.851 58.000 -0.238 0.000 1.003 46 F CB 1.512 40.420 39.000 -0.154 0.000 1.151 46 F HN 0.173 nan 8.300 nan 0.000 0.474 47 V N 3.007 122.871 119.914 -0.084 0.000 2.417 47 V HA 0.250 4.343 4.120 -0.045 0.000 0.291 47 V C -0.219 175.813 176.094 -0.102 0.000 1.024 47 V CA -0.831 61.448 62.300 -0.036 0.000 0.861 47 V CB 1.155 33.031 31.823 0.089 0.000 0.985 47 V HN 0.670 nan 8.190 nan 0.000 0.436 48 H N 4.338 123.454 119.070 0.077 0.000 2.508 48 H HA 0.482 5.007 4.556 -0.053 0.000 0.224 48 H C -0.363 174.994 175.328 0.048 0.000 1.723 48 H CA -0.180 55.899 56.048 0.051 0.000 1.251 48 H CB 0.493 30.257 29.762 0.003 0.000 1.627 48 H HN 0.641 nan 8.280 nan 0.000 0.543 49 E N 0.747 121.027 120.200 0.133 0.000 2.446 49 E HA 0.170 4.493 4.350 -0.045 0.000 0.276 49 E C -0.134 176.520 176.600 0.089 0.000 0.969 49 E CA -0.772 55.691 56.400 0.105 0.000 0.800 49 E CB 1.941 31.702 29.700 0.102 0.000 1.341 49 E HN 0.381 nan 8.360 nan 0.000 0.460 50 S N 0.199 115.944 115.700 0.074 0.000 2.573 50 S HA 0.009 4.452 4.470 -0.045 0.000 0.277 50 S C 1.203 175.847 174.600 0.074 0.000 1.346 50 S CA -0.460 57.779 58.200 0.065 0.000 1.034 50 S CB 0.546 63.776 63.200 0.051 0.000 0.879 50 S HN 0.545 nan 8.310 nan 0.000 0.528 51 L N 2.859 124.125 121.223 0.072 0.000 2.042 51 L HA 0.020 4.334 4.340 -0.045 0.000 0.210 51 L C 2.607 179.511 176.870 0.057 0.000 1.076 51 L CA 2.428 57.316 54.840 0.081 0.000 0.749 51 L CB -1.545 40.558 42.059 0.074 0.000 0.893 51 L HN 0.965 nan 8.230 nan 0.000 0.432 52 A N -0.945 121.900 122.820 0.042 0.000 1.933 52 A HA -0.218 4.075 4.320 -0.045 0.000 0.218 52 A C 1.980 179.579 177.584 0.025 0.000 1.175 52 A CA 1.883 53.935 52.037 0.026 0.000 0.628 52 A CB -0.775 18.239 19.000 0.024 0.000 0.814 52 A HN 0.535 nan 8.150 nan 0.000 0.444 53 D N -0.419 120.004 120.400 0.039 0.000 2.178 53 D HA -0.071 4.542 4.640 -0.045 0.000 0.202 53 D C 2.032 178.355 176.300 0.039 0.000 0.974 53 D CA 1.276 55.301 54.000 0.041 0.000 0.841 53 D CB -0.248 40.583 40.800 0.052 0.000 0.953 53 D HN 0.252 nan 8.370 nan 0.000 0.478 54 V N 0.686 120.635 119.914 0.057 0.000 2.379 54 V HA -0.198 3.895 4.120 -0.045 0.000 0.245 54 V C 2.422 178.505 176.094 -0.019 0.000 1.044 54 V CA 1.346 63.684 62.300 0.063 0.000 1.036 54 V CB -0.483 31.439 31.823 0.163 0.000 0.664 54 V HN 0.137 nan 8.190 nan 0.000 0.453 55 Q N -0.021 119.760 119.800 -0.032 0.000 2.170 55 Q HA -0.164 4.149 4.340 -0.045 0.000 0.203 55 Q C 2.333 178.270 176.000 -0.104 0.000 0.976 55 Q CA 1.649 57.395 55.803 -0.095 0.000 0.858 55 Q CB -0.403 28.299 28.738 -0.061 0.000 0.907 55 Q HN 0.677 nan 8.270 nan 0.000 0.433 56 A N 0.156 122.941 122.820 -0.059 0.000 2.070 56 A HA -0.117 4.176 4.320 -0.045 0.000 0.220 56 A C 2.181 179.704 177.584 -0.102 0.000 1.159 56 A CA 0.959 52.961 52.037 -0.058 0.000 0.656 56 A CB -0.422 18.571 19.000 -0.013 0.000 0.800 56 A HN 0.225 nan 8.150 nan 0.000 0.453 57 V N -0.878 118.968 119.914 -0.113 0.000 2.594 57 V HA -0.306 3.787 4.120 -0.045 0.000 0.253 57 V C 2.301 178.255 176.094 -0.233 0.000 1.069 57 V CA 1.786 64.000 62.300 -0.142 0.000 1.082 57 V CB -1.173 30.596 31.823 -0.090 0.000 0.680 57 V HN 0.718 nan 8.190 nan 0.000 0.469 58 c N -0.227 118.172 118.600 -0.334 0.000 2.443 58 c HA -0.035 4.508 4.570 -0.045 0.000 0.290 58 c C 2.487 176.181 174.090 -0.660 0.000 1.476 58 c CA 0.955 56.892 56.329 -0.652 0.000 1.772 58 c CB -1.414 40.776 42.510 -0.533 0.000 1.714 58 c HN 0.546 nan 8.230 nan 0.000 0.562 59 S N -0.533 114.974 115.700 -0.321 0.000 2.554 59 S HA 0.101 4.545 4.470 -0.045 0.000 0.226 59 S C 0.941 175.486 174.600 -0.092 0.000 0.980 59 S CA -0.038 58.063 58.200 -0.166 0.000 0.939 59 S CB 0.208 63.367 63.200 -0.068 0.000 0.832 59 S HN 0.700 nan 8.310 nan 0.000 0.486 60 Q N 1.221 120.921 119.800 -0.166 0.000 3.042 60 Q HA 0.345 4.658 4.340 -0.045 0.000 0.201 60 Q C 0.058 175.977 176.000 -0.135 0.000 1.156 60 Q CA -0.624 54.947 55.803 -0.386 0.000 0.440 60 Q CB 0.290 28.540 28.738 -0.813 0.000 5.406 60 Q HN 0.037 nan 8.270 nan 0.000 0.316 61 K N 2.198 122.447 120.400 -0.252 0.000 2.316 61 K HA 0.068 4.361 4.320 -0.045 0.000 0.289 61 K C -0.605 176.006 176.600 0.018 0.000 1.070 61 K CA 0.008 56.296 56.287 0.001 0.000 0.928 61 K CB 0.249 32.768 32.500 0.032 0.000 1.039 61 K HN 0.407 nan 8.250 nan 0.000 0.480 62 N N 4.051 122.751 118.700 -0.000 0.000 2.475 62 N HA 0.092 4.805 4.740 -0.045 0.000 0.267 62 N C -0.726 174.642 175.510 -0.237 0.000 1.169 62 N CA -0.381 52.484 53.050 -0.308 0.000 0.947 62 N CB 0.725 39.097 38.487 -0.192 0.000 1.061 62 N HN 0.377 nan 8.380 nan 0.000 0.466 63 V N 0.453 120.183 119.914 -0.307 0.000 3.130 63 V HA 0.794 4.887 4.120 -0.045 0.000 0.310 63 V C -0.167 175.811 176.094 -0.194 0.000 1.158 63 V CA -1.218 60.968 62.300 -0.190 0.000 1.029 63 V CB 1.007 32.744 31.823 -0.144 0.000 1.057 63 V HN 0.694 nan 8.190 nan 0.000 0.436 64 A N 1.079 123.822 122.820 -0.129 0.000 2.440 64 A HA 0.535 4.828 4.320 -0.045 0.000 0.251 64 A C 0.527 178.048 177.584 -0.104 0.000 1.089 64 A CA -0.030 51.943 52.037 -0.107 0.000 0.779 64 A CB -0.121 18.835 19.000 -0.073 0.000 1.022 64 A HN 1.190 nan 8.150 nan 0.000 0.492 65 c N 1.465 120.007 118.600 -0.097 0.000 2.705 65 c HA 0.125 4.669 4.570 -0.045 0.000 0.365 65 c C 2.162 176.214 174.090 -0.063 0.000 1.353 65 c CA -0.241 56.039 56.329 -0.082 0.000 2.339 65 c CB 0.051 42.519 42.510 -0.071 0.000 2.576 65 c HN 1.040 nan 8.230 nan 0.000 0.716 66 K N 1.582 121.949 120.400 -0.055 0.000 2.152 66 K HA -0.154 4.140 4.320 -0.045 0.000 0.206 66 K C 1.445 178.024 176.600 -0.034 0.000 1.048 66 K CA 1.808 58.072 56.287 -0.039 0.000 0.933 66 K CB -0.151 32.332 32.500 -0.029 0.000 0.721 66 K HN 0.722 nan 8.250 nan 0.000 0.447 67 N N -0.408 118.269 118.700 -0.038 0.000 2.398 67 N HA -0.005 4.709 4.740 -0.045 0.000 0.188 67 N C 0.963 176.454 175.510 -0.032 0.000 1.122 67 N CA 1.020 54.050 53.050 -0.033 0.000 0.866 67 N CB 0.750 39.215 38.487 -0.038 0.000 0.970 67 N HN 0.269 nan 8.380 nan 0.000 0.462 68 G N -0.387 108.391 108.800 -0.037 0.000 2.213 68 G HA2 -0.285 3.648 3.960 -0.045 0.000 0.236 68 G HA3 -0.285 3.648 3.960 -0.045 0.000 0.236 68 G C -0.145 174.732 174.900 -0.038 0.000 0.991 68 G CA 0.063 45.142 45.100 -0.035 0.000 0.629 68 G HN 0.493 nan 8.290 nan 0.000 0.517 69 Q N 0.428 120.206 119.800 -0.038 0.000 2.474 69 Q HA 0.432 4.745 4.340 -0.045 0.000 0.256 69 Q C 1.415 177.384 176.000 -0.052 0.000 1.048 69 Q CA 1.033 56.816 55.803 -0.033 0.000 0.922 69 Q CB 0.442 29.165 28.738 -0.024 0.000 1.288 69 Q HN 0.507 nan 8.270 nan 0.000 0.484 70 T N -2.598 111.928 114.554 -0.047 0.000 3.174 70 T HA 0.069 4.392 4.350 -0.045 0.000 0.269 70 T C 0.341 174.982 174.700 -0.100 0.000 1.017 70 T CA -0.451 61.602 62.100 -0.079 0.000 0.899 70 T CB -0.098 68.734 68.868 -0.059 0.000 1.077 70 T HN 0.614 nan 8.240 nan 0.000 0.552 71 N N 0.653 119.320 118.700 -0.056 0.000 2.320 71 N HA 0.135 4.848 4.740 -0.045 0.000 0.237 71 N C -0.304 175.152 175.510 -0.090 0.000 1.129 71 N CA -0.446 52.612 53.050 0.012 0.000 0.854 71 N CB -0.783 37.791 38.487 0.144 0.000 1.083 71 N HN 0.336 nan 8.380 nan 0.000 0.504 72 c N 0.376 118.800 118.600 -0.293 0.000 2.364 72 c HA 0.598 5.141 4.570 -0.045 0.000 0.356 72 c C -0.502 173.189 174.090 -0.664 0.000 1.201 72 c CA -0.549 55.604 56.329 -0.294 0.000 2.227 72 c CB -0.517 41.882 42.510 -0.186 0.000 2.387 72 c HN 0.385 nan 8.230 nan 0.000 0.546 73 Y N 0.185 120.417 120.300 -0.113 0.000 2.470 73 Y HA 0.468 4.989 4.550 -0.049 0.000 0.341 73 Y C -0.093 175.717 175.900 -0.150 0.000 1.021 73 Y CA -0.464 57.562 58.100 -0.123 0.000 1.025 73 Y CB 1.217 39.599 38.460 -0.130 0.000 1.266 73 Y HN 0.645 nan 8.280 nan 0.000 0.448 74 Q N 2.098 121.875 119.800 -0.039 0.000 2.282 74 Q HA 0.525 4.838 4.340 -0.045 0.000 0.260 74 Q C -0.576 175.369 176.000 -0.091 0.000 0.964 74 Q CA -0.860 54.905 55.803 -0.064 0.000 0.880 74 Q CB 1.333 30.026 28.738 -0.075 0.000 1.286 74 Q HN 0.798 nan 8.270 nan 0.000 0.445 75 S N 2.919 118.611 115.700 -0.013 0.000 2.564 75 S HA 0.069 4.512 4.470 -0.045 0.000 0.278 75 S C 0.395 175.082 174.600 0.145 0.000 1.333 75 S CA -0.368 57.832 58.200 0.001 0.000 1.048 75 S CB 0.369 63.617 63.200 0.079 0.000 0.900 75 S HN 0.659 nan 8.310 nan 0.000 0.505 76 Y N 2.061 122.453 120.300 0.153 0.000 2.242 76 Y HA 0.067 4.585 4.550 -0.054 0.000 0.291 76 Y C 1.676 177.724 175.900 0.247 0.000 1.137 76 Y CA 0.352 58.548 58.100 0.159 0.000 1.181 76 Y CB -0.678 37.838 38.460 0.093 0.000 0.989 76 Y HN 0.571 nan 8.280 nan 0.000 0.527 77 S N -0.622 115.261 115.700 0.305 0.000 2.690 77 S HA 0.373 4.816 4.470 -0.045 0.000 0.291 77 S C 0.222 174.743 174.600 -0.132 0.000 1.138 77 S CA -0.696 57.576 58.200 0.120 0.000 1.013 77 S CB 1.253 64.501 63.200 0.081 0.000 1.053 77 S HN 0.300 nan 8.310 nan 0.000 0.539 78 T N 0.057 114.414 114.554 -0.329 0.000 2.899 78 T HA 0.618 4.941 4.350 -0.045 0.000 0.295 78 T C -0.216 174.416 174.700 -0.113 0.000 1.033 78 T CA -0.456 61.421 62.100 -0.372 0.000 1.084 78 T CB 0.084 68.763 68.868 -0.315 0.000 0.979 78 T HN 0.467 nan 8.240 nan 0.000 0.532 79 M N 1.566 121.134 119.600 -0.053 0.000 2.619 79 M HA 0.388 4.841 4.480 -0.045 0.000 0.297 79 M C 0.055 176.383 176.300 0.047 0.000 1.229 79 M CA -0.935 54.381 55.300 0.026 0.000 0.860 79 M CB 2.640 35.285 32.600 0.075 0.000 1.741 79 M HN 0.748 nan 8.290 nan 0.000 0.462 80 S N 2.989 118.733 115.700 0.074 0.000 2.481 80 S HA 0.581 5.025 4.470 -0.045 0.000 0.276 80 S C -0.679 174.039 174.600 0.197 0.000 1.247 80 S CA -0.633 57.623 58.200 0.094 0.000 1.053 80 S CB -0.357 62.882 63.200 0.063 0.000 0.925 80 S HN 0.534 nan 8.310 nan 0.000 0.491 81 I N 1.967 122.640 120.570 0.171 0.000 2.934 81 I HA 0.708 4.851 4.170 -0.045 0.000 0.306 81 I C -0.835 175.384 176.117 0.170 0.000 1.110 81 I CA -0.742 60.666 61.300 0.179 0.000 1.019 81 I CB 2.538 40.608 38.000 0.115 0.000 1.227 81 I HN 0.324 nan 8.210 nan 0.000 0.434 82 T N 2.299 116.956 114.554 0.171 0.000 2.809 82 T HA 0.367 4.690 4.350 -0.045 0.000 0.284 82 T C -1.018 173.760 174.700 0.130 0.000 0.992 82 T CA -0.411 61.780 62.100 0.151 0.000 0.957 82 T CB 1.090 70.065 68.868 0.178 0.000 0.942 82 T HN 0.510 nan 8.240 nan 0.000 0.439 83 D N 1.832 122.289 120.400 0.094 0.000 2.210 83 D HA 0.406 5.019 4.640 -0.045 0.000 0.249 83 D C -0.461 175.910 176.300 0.119 0.000 1.078 83 D CA -0.243 53.800 54.000 0.071 0.000 0.875 83 D CB 1.180 42.017 40.800 0.062 0.000 1.175 83 D HN 0.492 nan 8.370 nan 0.000 0.440 84 c N 2.688 121.351 118.600 0.104 0.000 2.369 84 c HA 0.621 5.165 4.570 -0.045 0.000 0.322 84 c C 0.363 174.575 174.090 0.203 0.000 1.258 84 c CA -0.823 55.595 56.329 0.149 0.000 1.487 84 c CB 0.608 43.140 42.510 0.036 0.000 2.165 84 c HN 0.542 nan 8.230 nan 0.000 0.483 85 R N 1.824 122.503 120.500 0.298 0.000 2.574 85 R HA 0.368 4.681 4.340 -0.045 0.000 0.288 85 R C -0.544 175.892 176.300 0.226 0.000 1.004 85 R CA -0.340 55.910 56.100 0.251 0.000 0.895 85 R CB 1.214 31.593 30.300 0.132 0.000 1.191 85 R HN 0.886 nan 8.270 nan 0.000 0.444 86 E N 1.877 122.135 120.200 0.096 0.000 2.413 86 E HA 0.000 4.323 4.350 -0.045 0.000 0.263 86 E C -0.383 176.146 176.600 -0.117 0.000 1.015 86 E CA 0.236 56.503 56.400 -0.222 0.000 0.916 86 E CB 0.753 30.346 29.700 -0.179 0.000 0.947 86 E HN 0.632 nan 8.360 nan 0.000 0.440 87 T N 0.422 114.878 114.554 -0.162 0.000 2.897 87 T HA 0.369 4.693 4.350 -0.045 0.000 0.278 87 T C 1.243 175.899 174.700 -0.074 0.000 0.981 87 T CA -0.337 61.716 62.100 -0.079 0.000 0.973 87 T CB 1.542 70.374 68.868 -0.060 0.000 1.092 87 T HN 0.457 nan 8.240 nan 0.000 0.543 88 G N 0.119 108.894 108.800 -0.041 0.000 2.471 88 G HA2 -0.118 3.815 3.960 -0.045 0.000 0.219 88 G HA3 -0.118 3.815 3.960 -0.045 0.000 0.219 88 G C 1.549 176.428 174.900 -0.036 0.000 1.125 88 G CA 0.775 45.855 45.100 -0.032 0.000 0.775 88 G HN 0.965 nan 8.290 nan 0.000 0.548 89 S N -0.592 115.083 115.700 -0.043 0.000 2.593 89 S HA 0.247 4.690 4.470 -0.045 0.000 0.217 89 S C 1.153 175.720 174.600 -0.055 0.000 0.966 89 S CA 0.356 58.533 58.200 -0.040 0.000 0.914 89 S CB 0.056 63.237 63.200 -0.031 0.000 0.776 89 S HN 0.157 nan 8.310 nan 0.000 0.523 90 S N 1.940 117.589 115.700 -0.085 0.000 2.533 90 S HA 0.330 4.773 4.470 -0.045 0.000 0.282 90 S C -0.431 174.137 174.600 -0.052 0.000 1.304 90 S CA -0.289 57.846 58.200 -0.108 0.000 1.063 90 S CB 0.217 63.299 63.200 -0.197 0.000 0.881 90 S HN 0.579 nan 8.310 nan 0.000 0.493 91 K N 4.361 124.745 120.400 -0.026 0.000 2.651 91 K HA 0.111 4.404 4.320 -0.045 0.000 0.259 91 K C -1.519 175.108 176.600 0.046 0.000 1.017 91 K CA -0.655 55.643 56.287 0.019 0.000 0.897 91 K CB 0.705 33.210 32.500 0.007 0.000 1.262 91 K HN 0.733 nan 8.250 nan 0.000 0.460 92 Y N 5.994 126.281 120.300 -0.021 0.000 2.904 92 Y HA -0.021 4.502 4.550 -0.046 0.000 0.336 92 Y C -1.407 174.490 175.900 -0.005 0.000 1.263 92 Y CA -0.272 57.824 58.100 -0.007 0.000 1.547 92 Y CB 0.855 39.314 38.460 -0.001 0.000 1.272 92 Y HN 0.521 nan 8.280 nan 0.000 0.596 93 P HA 0.064 nan 4.420 nan 0.000 0.255 93 P C -0.989 176.088 177.300 -0.371 0.000 1.248 93 P CA 0.418 62.938 63.100 -0.967 0.000 0.807 93 P CB 0.103 31.301 31.700 -0.837 0.000 1.150 94 N N 0.227 118.812 118.700 -0.191 0.000 3.229 94 N HA 0.143 4.856 4.740 -0.045 0.000 0.275 94 N C -0.339 175.135 175.510 -0.059 0.000 1.225 94 N CA -0.383 52.609 53.050 -0.097 0.000 1.119 94 N CB -0.273 38.170 38.487 -0.073 0.000 1.392 94 N HN 0.087 nan 8.380 nan 0.000 0.520 95 c N 1.496 120.080 118.600 -0.028 0.000 2.653 95 c HA 0.578 5.122 4.570 -0.045 0.000 0.421 95 c C 0.987 175.024 174.090 -0.087 0.000 1.334 95 c CA -0.690 55.621 56.329 -0.031 0.000 1.885 95 c CB -1.057 41.533 42.510 0.132 0.000 2.645 95 c HN 0.578 nan 8.230 nan 0.000 0.601 96 A N 2.990 125.613 122.820 -0.328 0.000 2.422 96 A HA 0.845 5.138 4.320 -0.045 0.000 0.302 96 A C -1.491 175.762 177.584 -0.553 0.000 1.041 96 A CA -0.383 51.504 52.037 -0.249 0.000 0.708 96 A CB 0.845 19.767 19.000 -0.129 0.000 1.257 96 A HN 0.792 nan 8.150 nan 0.000 0.414 97 Y N 0.394 120.713 120.300 0.032 0.000 2.524 97 Y HA 0.528 5.051 4.550 -0.045 0.000 0.347 97 Y C 0.160 176.090 175.900 0.049 0.000 1.005 97 Y CA -0.681 57.446 58.100 0.045 0.000 1.025 97 Y CB 2.289 40.786 38.460 0.062 0.000 1.275 97 Y HN 0.703 nan 8.280 nan 0.000 0.460 98 K N 1.288 121.802 120.400 0.190 0.000 2.201 98 K HA 0.456 4.749 4.320 -0.045 0.000 0.278 98 K C -0.961 175.742 176.600 0.171 0.000 1.027 98 K CA -0.256 56.116 56.287 0.141 0.000 0.909 98 K CB 0.759 33.315 32.500 0.094 0.000 1.062 98 K HN 0.717 nan 8.250 nan 0.000 0.465 99 T N 2.989 117.631 114.554 0.145 0.000 2.767 99 T HA 0.256 4.579 4.350 -0.045 0.000 0.284 99 T C -0.847 173.907 174.700 0.091 0.000 0.973 99 T CA -0.353 61.834 62.100 0.145 0.000 0.996 99 T CB 1.332 70.293 68.868 0.155 0.000 0.927 99 T HN 0.516 nan 8.240 nan 0.000 0.456 100 T N 3.585 118.189 114.554 0.082 0.000 2.881 100 T HA 0.412 4.735 4.350 -0.045 0.000 0.291 100 T C -0.583 174.137 174.700 0.033 0.000 0.990 100 T CA -0.736 61.394 62.100 0.051 0.000 0.976 100 T CB 1.798 70.700 68.868 0.056 0.000 0.970 100 T HN 0.438 nan 8.240 nan 0.000 0.438 101 Q N 2.171 121.972 119.800 0.001 0.000 2.241 101 Q HA 0.777 5.090 4.340 -0.045 0.000 0.254 101 Q C -1.029 174.969 176.000 -0.003 0.000 0.917 101 Q CA -0.373 55.416 55.803 -0.024 0.000 0.919 101 Q CB 1.171 29.860 28.738 -0.083 0.000 1.237 101 Q HN 0.918 nan 8.270 nan 0.000 0.434 102 A N 3.726 126.552 122.820 0.010 0.000 2.599 102 A HA 0.693 4.987 4.320 -0.045 0.000 0.290 102 A C -1.505 176.091 177.584 0.021 0.000 1.101 102 A CA -0.887 51.162 52.037 0.019 0.000 0.674 102 A CB 1.574 20.596 19.000 0.038 0.000 1.277 102 A HN 0.758 nan 8.150 nan 0.000 0.419 103 N N 0.247 118.955 118.700 0.014 0.000 2.524 103 N HA 0.545 5.258 4.740 -0.045 0.000 0.261 103 N C -1.062 174.443 175.510 -0.007 0.000 0.998 103 N CA -0.201 52.849 53.050 0.001 0.000 0.915 103 N CB 1.018 39.495 38.487 -0.016 0.000 1.187 103 N HN 0.550 nan 8.380 nan 0.000 0.507 104 K N 0.802 121.200 120.400 -0.003 0.000 2.509 104 K HA 0.382 4.675 4.320 -0.045 0.000 0.266 104 K C -0.949 175.622 176.600 -0.048 0.000 0.987 104 K CA -0.879 55.415 56.287 0.011 0.000 0.868 104 K CB 1.695 34.251 32.500 0.094 0.000 1.421 104 K HN 0.469 nan 8.250 nan 0.000 0.444 105 H N 1.534 120.642 119.070 0.063 0.000 2.707 105 H HA 0.202 4.781 4.556 0.039 0.000 0.359 105 H C 0.157 175.509 175.328 0.041 0.000 1.113 105 H CA 0.103 56.181 56.048 0.051 0.000 1.422 105 H CB 0.776 30.558 29.762 0.034 0.000 1.443 105 H HN 0.490 nan 8.280 nan 0.000 0.591 106 I N 0.025 120.671 120.570 0.127 0.000 2.607 106 I HA 0.518 4.661 4.170 -0.045 0.000 0.305 106 I C -0.593 175.451 176.117 -0.122 0.000 0.995 106 I CA -0.912 60.385 61.300 -0.005 0.000 1.148 106 I CB 1.601 39.645 38.000 0.073 0.000 1.323 106 I HN 0.324 nan 8.210 nan 0.000 0.461 107 I N 5.995 126.368 120.570 -0.327 0.000 2.418 107 I HA 0.493 4.636 4.170 -0.045 0.000 0.287 107 I C -0.445 175.428 176.117 -0.408 0.000 1.008 107 I CA -0.920 60.212 61.300 -0.280 0.000 1.104 107 I CB 1.929 39.801 38.000 -0.214 0.000 1.264 107 I HN 0.572 nan 8.210 nan 0.000 0.438 108 V N 2.644 122.417 119.914 -0.234 0.000 2.914 108 V HA 0.941 5.034 4.120 -0.045 0.000 0.314 108 V C -0.146 175.896 176.094 -0.087 0.000 1.084 108 V CA -0.724 61.464 62.300 -0.187 0.000 0.963 108 V CB 1.764 33.477 31.823 -0.184 0.000 1.025 108 V HN 0.744 nan 8.190 nan 0.000 0.432 109 A N 1.827 124.614 122.820 -0.055 0.000 2.301 109 A HA 0.784 5.077 4.320 -0.045 0.000 0.312 109 A C -0.141 177.365 177.584 -0.130 0.000 1.182 109 A CA -0.348 51.681 52.037 -0.012 0.000 0.826 109 A CB 0.560 19.613 19.000 0.089 0.000 1.134 109 A HN 1.172 nan 8.150 nan 0.000 0.501 110 c N 1.372 119.869 118.600 -0.171 0.000 2.493 110 c HA 0.842 5.385 4.570 -0.045 0.000 0.326 110 c C 0.114 173.910 174.090 -0.490 0.000 1.200 110 c CA -0.486 55.515 56.329 -0.547 0.000 1.739 110 c CB 0.900 42.765 42.510 -1.075 0.000 2.300 110 c HN 0.963 nan 8.230 nan 0.000 0.500 111 E N 0.091 120.025 120.200 -0.443 0.000 2.433 111 E HA 0.628 4.952 4.350 -0.045 0.000 0.278 111 E C -0.254 176.354 176.600 0.014 0.000 0.976 111 E CA -0.324 56.034 56.400 -0.071 0.000 0.793 111 E CB 2.324 32.011 29.700 -0.021 0.000 1.311 111 E HN 1.269 nan 8.360 nan 0.000 0.460 112 G N 1.662 110.568 108.800 0.176 0.000 2.655 112 G HA2 -0.187 3.746 3.960 -0.045 0.000 0.680 112 G HA3 -0.187 3.746 3.960 -0.045 0.000 0.680 112 G C -1.067 173.929 174.900 0.159 0.000 1.302 112 G CA -0.375 44.795 45.100 0.116 0.000 0.872 112 G HN 0.550 nan 8.290 nan 0.000 0.540 113 N N 0.890 119.636 118.700 0.077 0.000 2.549 113 N HA 0.498 5.211 4.740 -0.045 0.000 0.281 113 N C -2.257 173.271 175.510 0.031 0.000 1.084 113 N CA -1.061 52.022 53.050 0.055 0.000 0.862 113 N CB 1.469 39.972 38.487 0.026 0.000 1.333 113 N HN 0.571 nan 8.380 nan 0.000 0.523 114 P HA 0.074 nan 4.420 nan 0.000 0.269 114 P C -1.047 176.300 177.300 0.078 0.000 1.209 114 P CA 0.021 63.146 63.100 0.041 0.000 0.776 114 P CB 0.400 32.109 31.700 0.015 0.000 0.876 115 Y N 2.852 123.106 120.300 -0.077 0.000 2.539 115 Y HA 0.367 4.890 4.550 -0.044 0.000 0.352 115 Y C 0.113 175.930 175.900 -0.138 0.000 1.004 115 Y CA -0.427 57.612 58.100 -0.102 0.000 1.278 115 Y CB -0.046 38.345 38.460 -0.115 0.000 1.136 115 Y HN 0.229 nan 8.280 nan 0.000 0.528 116 V N 4.245 123.975 119.914 -0.307 0.000 3.102 116 V HA 0.757 4.850 4.120 -0.045 0.000 0.312 116 V C -2.969 172.843 176.094 -0.470 0.000 1.135 116 V CA -3.291 58.814 62.300 -0.325 0.000 1.022 116 V CB 1.997 33.702 31.823 -0.197 0.000 1.056 116 V HN 0.499 nan 8.190 nan 0.000 0.436 117 P HA 0.332 nan 4.420 nan 0.000 0.271 117 P C 0.417 177.248 177.300 -0.782 0.000 1.216 117 P CA 0.193 62.822 63.100 -0.786 0.000 0.771 117 P CB 1.166 32.120 31.700 -1.243 0.000 0.864 118 V N -0.503 119.081 119.914 -0.549 0.000 3.451 118 V HA 0.375 4.468 4.120 -0.045 0.000 0.288 118 V C -0.042 175.778 176.094 -0.456 0.000 1.502 118 V CA 0.506 62.550 62.300 -0.426 0.000 1.026 118 V CB -0.482 31.077 31.823 -0.441 0.000 0.840 118 V HN 0.454 nan 8.190 nan 0.000 0.437 119 H N -0.105 119.049 119.070 0.141 0.000 3.029 119 H HA 0.457 4.985 4.556 -0.046 0.000 0.358 119 H C -1.922 173.557 175.328 0.252 0.000 1.129 119 H CA -0.832 55.367 56.048 0.251 0.000 1.230 119 H CB 2.189 32.015 29.762 0.108 0.000 1.827 119 H HN 0.250 nan 8.280 nan 0.000 0.530 120 F N 2.251 122.317 119.950 0.194 0.000 2.404 120 F HA 0.125 4.616 4.527 -0.061 0.000 0.358 120 F C 0.899 176.689 175.800 -0.018 0.000 1.120 120 F CA -0.149 57.819 58.000 -0.053 0.000 1.144 120 F CB 0.659 39.242 39.000 -0.694 0.000 1.133 120 F HN 0.555 nan 8.300 nan 0.000 0.495 121 D N 3.549 123.744 120.400 -0.341 0.000 2.269 121 D HA 0.380 4.993 4.640 -0.045 0.000 0.220 121 D C -0.320 175.895 176.300 -0.141 0.000 0.962 121 D CA 1.084 54.986 54.000 -0.163 0.000 0.884 121 D CB 0.477 41.182 40.800 -0.157 0.000 1.023 121 D HN 0.578 nan 8.370 nan 0.000 0.484 122 A N -1.302 121.308 122.820 -0.349 0.000 2.586 122 A HA 0.633 4.927 4.320 -0.045 0.000 0.291 122 A C -1.269 176.253 177.584 -0.104 0.000 1.062 122 A CA -0.636 51.351 52.037 -0.084 0.000 0.666 122 A CB 1.281 20.246 19.000 -0.059 0.000 1.281 122 A HN -0.056 nan 8.150 nan 0.000 0.421 123 S N -0.596 115.178 115.700 0.124 0.000 2.513 123 S HA 0.804 5.247 4.470 -0.045 0.000 0.299 123 S C -0.190 174.473 174.600 0.105 0.000 1.087 123 S CA 0.014 58.303 58.200 0.148 0.000 1.012 123 S CB 1.535 64.881 63.200 0.243 0.000 1.044 123 S HN 1.918 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.983 119.914 0.116 0.000 2.409 124 V HA 0.000 4.093 4.120 -0.045 0.000 0.244 124 V CA 0.000 62.363 62.300 0.105 0.000 1.235 124 V CB 0.000 31.853 31.823 0.050 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556