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 1kf4_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 0.013 0.000 1.064 2 E N 1.519 121.726 120.200 0.012 0.000 2.465 2 E HA 0.001 4.325 4.350 -0.043 0.000 0.260 2 E C -0.486 176.123 176.600 0.015 0.000 0.980 2 E CA 0.197 56.604 56.400 0.012 0.000 0.927 2 E CB 0.544 30.250 29.700 0.011 0.000 0.934 2 E HN 0.489 nan 8.360 nan 0.000 0.459 3 T N 1.295 115.858 114.554 0.014 0.000 2.828 3 T HA 0.327 4.651 4.350 -0.043 0.000 0.290 3 T C 1.181 175.889 174.700 0.013 0.000 1.019 3 T CA -0.208 61.900 62.100 0.012 0.000 1.031 3 T CB 1.558 70.432 68.868 0.009 0.000 1.001 3 T HN 0.504 nan 8.240 nan 0.000 0.531 4 A N 1.373 124.194 122.820 0.001 0.000 1.933 4 A HA 0.188 4.482 4.320 -0.043 0.000 0.218 4 A C 2.643 180.222 177.584 -0.008 0.000 1.175 4 A CA 1.743 53.768 52.037 -0.020 0.000 0.628 4 A CB -1.508 17.454 19.000 -0.063 0.000 0.814 4 A HN 1.242 nan 8.150 nan 0.000 0.444 5 A N -0.164 122.649 122.820 -0.012 0.000 1.898 5 A HA 0.192 4.486 4.320 -0.043 0.000 0.216 5 A C 2.493 180.128 177.584 0.084 0.000 1.181 5 A CA 1.970 54.013 52.037 0.009 0.000 0.620 5 A CB -0.965 18.020 19.000 -0.024 0.000 0.819 5 A HN 1.031 nan 8.150 nan 0.000 0.442 6 A N -0.210 122.642 122.820 0.053 0.000 1.933 6 A HA -0.154 4.141 4.320 -0.043 0.000 0.218 6 A C 2.122 179.741 177.584 0.057 0.000 1.175 6 A CA 1.956 54.025 52.037 0.055 0.000 0.628 6 A CB -0.439 18.579 19.000 0.029 0.000 0.814 6 A HN 0.558 nan 8.150 nan 0.000 0.444 7 K N -1.426 119.005 120.400 0.051 0.000 2.097 7 K HA -0.167 4.127 4.320 -0.043 0.000 0.206 7 K C 1.782 178.407 176.600 0.043 0.000 1.049 7 K CA 1.633 57.938 56.287 0.030 0.000 0.933 7 K CB -0.338 32.180 32.500 0.030 0.000 0.717 7 K HN 0.414 nan 8.250 nan 0.000 0.442 8 F N 2.145 122.089 119.950 -0.010 0.000 2.134 8 F HA -0.190 4.308 4.527 -0.048 0.000 0.299 8 F C 2.254 178.090 175.800 0.061 0.000 1.097 8 F CA 1.920 59.963 58.000 0.072 0.000 1.264 8 F CB -0.182 38.844 39.000 0.044 0.000 1.001 8 F HN 0.175 nan 8.300 nan 0.000 0.479 9 E N 0.297 120.602 120.200 0.175 0.000 2.051 9 E HA -0.306 4.018 4.350 -0.043 0.000 0.192 9 E C 2.516 179.090 176.600 -0.043 0.000 0.991 9 E CA 1.382 57.830 56.400 0.081 0.000 0.799 9 E CB -0.303 29.469 29.700 0.119 0.000 0.748 9 E HN 0.434 nan 8.360 nan 0.000 0.449 10 R N 0.428 120.899 120.500 -0.049 0.000 2.081 10 R HA -0.202 4.113 4.340 -0.043 0.000 0.235 10 R C 2.433 178.646 176.300 -0.145 0.000 1.131 10 R CA 2.047 58.107 56.100 -0.067 0.000 0.960 10 R CB -0.153 30.116 30.300 -0.052 0.000 0.856 10 R HN 0.193 nan 8.270 nan 0.000 0.436 11 Q N -1.419 118.181 119.800 -0.333 0.000 2.331 11 Q HA -0.095 4.220 4.340 -0.043 0.000 0.203 11 Q C 0.761 176.162 176.000 -0.998 0.000 0.944 11 Q CA 1.064 56.481 55.803 -0.643 0.000 0.892 11 Q CB 0.416 28.645 28.738 -0.849 0.000 0.983 11 Q HN 0.522 nan 8.270 nan 0.000 0.482 12 H N -1.588 117.171 119.070 -0.518 0.000 3.457 12 H HA 0.264 4.795 4.556 -0.042 0.000 0.255 12 H C -0.093 175.057 175.328 -0.296 0.000 1.082 12 H CA -0.091 55.563 56.048 -0.656 0.000 1.189 12 H CB 0.713 29.873 29.762 -1.002 0.000 1.511 12 H HN 0.208 nan 8.280 nan 0.000 0.527 13 M N 1.449 121.024 119.600 -0.042 0.000 2.209 13 M HA 0.212 4.666 4.480 -0.043 0.000 0.355 13 M C -0.518 175.824 176.300 0.070 0.000 1.171 13 M CA -0.243 55.081 55.300 0.040 0.000 1.069 13 M CB 1.548 34.186 32.600 0.063 0.000 1.622 13 M HN -0.028 nan 8.290 nan 0.000 0.459 14 D N 1.319 121.725 120.400 0.010 0.000 2.429 14 D HA 0.204 4.818 4.640 -0.043 0.000 0.255 14 D C 0.626 176.944 176.300 0.029 0.000 1.257 14 D CA -0.084 53.904 54.000 -0.020 0.000 0.890 14 D CB 0.793 41.536 40.800 -0.095 0.000 1.267 14 D HN 0.573 nan 8.370 nan 0.000 0.521 15 S N 0.020 115.752 115.700 0.053 0.000 2.561 15 S HA -0.041 4.403 4.470 -0.043 0.000 0.225 15 S C 1.461 176.108 174.600 0.078 0.000 0.977 15 S CA 0.230 58.474 58.200 0.074 0.000 0.926 15 S CB 0.124 63.360 63.200 0.061 0.000 0.769 15 S HN 0.159 nan 8.310 nan 0.000 0.533 16 S N 1.604 117.348 115.700 0.074 0.000 2.527 16 S HA 0.117 4.561 4.470 -0.043 0.000 0.222 16 S C 0.895 175.543 174.600 0.080 0.000 0.985 16 S CA 0.651 58.888 58.200 0.061 0.000 0.921 16 S CB -0.016 63.206 63.200 0.036 0.000 0.772 16 S HN 0.897 nan 8.310 nan 0.000 0.529 17 T N -2.074 112.564 114.554 0.141 0.000 2.906 17 T HA 0.498 4.822 4.350 -0.043 0.000 0.295 17 T C 0.533 175.295 174.700 0.104 0.000 1.061 17 T CA -0.597 61.573 62.100 0.117 0.000 1.000 17 T CB 1.861 70.818 68.868 0.148 0.000 1.103 17 T HN -0.179 nan 8.240 nan 0.000 0.486 18 S N 0.549 116.215 115.700 -0.057 0.000 2.470 18 S HA 0.550 4.995 4.470 -0.043 0.000 0.225 18 S C 0.627 174.984 174.600 -0.406 0.000 1.006 18 S CA 0.481 58.610 58.200 -0.118 0.000 0.934 18 S CB -0.645 62.505 63.200 -0.082 0.000 0.778 18 S HN 1.318 nan 8.310 nan 0.000 0.517 19 A N -0.148 122.265 122.820 -0.678 0.000 2.586 19 A HA 0.719 5.013 4.320 -0.043 0.000 0.291 19 A C -0.693 176.424 177.584 -0.779 0.000 1.062 19 A CA -0.316 51.187 52.037 -0.889 0.000 0.666 19 A CB 0.172 18.928 19.000 -0.407 0.000 1.281 19 A HN 0.669 nan 8.150 nan 0.000 0.421 20 A N 0.426 122.794 122.820 -0.755 0.000 2.477 20 A HA 0.508 4.802 4.320 -0.043 0.000 0.246 20 A C 1.131 178.550 177.584 -0.275 0.000 1.078 20 A CA 0.581 52.225 52.037 -0.654 0.000 0.770 20 A CB -0.230 18.406 19.000 -0.606 0.000 1.011 20 A HN 2.041 nan 8.150 nan 0.000 0.494 21 S N 0.254 115.878 115.700 -0.125 0.000 2.559 21 S HA 0.388 4.833 4.470 -0.043 0.000 0.226 21 S C 0.412 175.004 174.600 -0.013 0.000 1.000 21 S CA 0.431 58.594 58.200 -0.061 0.000 0.948 21 S CB -0.451 62.731 63.200 -0.030 0.000 0.870 21 S HN 1.835 nan 8.310 nan 0.000 0.497 22 S N -0.149 115.565 115.700 0.023 0.000 2.615 22 S HA 0.563 5.007 4.470 -0.043 0.000 0.269 22 S C 0.531 175.170 174.600 0.066 0.000 1.161 22 S CA 0.077 58.300 58.200 0.037 0.000 0.817 22 S CB 0.926 64.150 63.200 0.041 0.000 1.131 22 S HN 0.080 nan 8.310 nan 0.000 0.467 23 S N 0.808 116.540 115.700 0.054 0.000 2.419 23 S HA -0.145 4.299 4.470 -0.043 0.000 0.235 23 S C 1.359 176.014 174.600 0.091 0.000 1.019 23 S CA 1.892 60.133 58.200 0.068 0.000 0.982 23 S CB -0.957 62.271 63.200 0.047 0.000 0.789 23 S HN 0.702 nan 8.310 nan 0.000 0.490 24 N N -0.118 118.630 118.700 0.079 0.000 2.571 24 N HA 0.013 4.727 4.740 -0.043 0.000 0.189 24 N C 1.024 176.579 175.510 0.075 0.000 1.154 24 N CA 0.423 53.514 53.050 0.069 0.000 0.907 24 N CB -0.481 38.026 38.487 0.034 0.000 0.977 24 N HN 0.647 nan 8.380 nan 0.000 0.449 25 Y N 0.049 120.342 120.300 -0.011 0.000 2.081 25 Y HA -0.351 4.180 4.550 -0.032 0.000 0.280 25 Y C 2.230 178.087 175.900 -0.071 0.000 1.163 25 Y CA 1.806 59.877 58.100 -0.049 0.000 1.135 25 Y CB -0.601 37.836 38.460 -0.038 0.000 0.970 25 Y HN 0.136 nan 8.280 nan 0.000 0.498 26 c N 0.787 119.448 118.600 0.103 0.000 2.446 26 c HA -0.172 4.372 4.570 -0.043 0.000 0.277 26 c C 2.509 176.557 174.090 -0.070 0.000 1.275 26 c CA 1.229 57.562 56.329 0.006 0.000 1.727 26 c CB -1.391 41.216 42.510 0.162 0.000 2.010 26 c HN 0.641 nan 8.230 nan 0.000 0.486 27 N N 0.719 119.456 118.700 0.061 0.000 2.104 27 N HA -0.190 4.524 4.740 -0.043 0.000 0.190 27 N C 1.741 177.230 175.510 -0.034 0.000 1.024 27 N CA 1.530 54.637 53.050 0.096 0.000 0.853 27 N CB -0.650 37.894 38.487 0.095 0.000 1.008 27 N HN 0.692 nan 8.380 nan 0.000 0.424 28 Q N -0.323 119.405 119.800 -0.121 0.000 2.046 28 Q HA 0.040 4.354 4.340 -0.043 0.000 0.200 28 Q C 1.820 177.662 176.000 -0.263 0.000 0.975 28 Q CA 1.187 56.886 55.803 -0.174 0.000 0.836 28 Q CB 0.055 28.678 28.738 -0.191 0.000 0.896 28 Q HN 0.160 nan 8.270 nan 0.000 0.428 29 M N -0.553 118.776 119.600 -0.453 0.000 2.200 29 M HA -0.071 4.383 4.480 -0.043 0.000 0.265 29 M C 2.019 178.157 176.300 -0.269 0.000 1.066 29 M CA 1.107 56.070 55.300 -0.562 0.000 1.127 29 M CB -0.593 31.283 32.600 -1.206 0.000 1.379 29 M HN 0.383 nan 8.290 nan 0.000 0.420 30 M N -0.074 119.410 119.600 -0.194 0.000 2.159 30 M HA -0.189 4.265 4.480 -0.043 0.000 0.263 30 M C 2.089 178.349 176.300 -0.068 0.000 1.063 30 M CA 1.524 56.746 55.300 -0.130 0.000 1.110 30 M CB -1.239 31.131 32.600 -0.384 0.000 1.374 30 M HN 0.268 nan 8.290 nan 0.000 0.411 31 K N -0.407 119.956 120.400 -0.061 0.000 2.031 31 K HA -0.097 4.197 4.320 -0.043 0.000 0.205 31 K C 2.282 178.851 176.600 -0.052 0.000 1.049 31 K CA 1.580 57.848 56.287 -0.033 0.000 0.939 31 K CB -0.065 32.417 32.500 -0.030 0.000 0.717 31 K HN 0.136 nan 8.250 nan 0.000 0.438 32 S N 0.224 115.871 115.700 -0.089 0.000 2.423 32 S HA -0.017 4.427 4.470 -0.043 0.000 0.231 32 S C 1.564 176.122 174.600 -0.070 0.000 1.014 32 S CA 0.695 58.843 58.200 -0.087 0.000 0.965 32 S CB -0.062 63.059 63.200 -0.132 0.000 0.785 32 S HN 0.255 nan 8.310 nan 0.000 0.495 33 R N 1.208 121.669 120.500 -0.065 0.000 2.320 33 R HA 0.230 4.544 4.340 -0.043 0.000 0.211 33 R C 0.498 176.779 176.300 -0.032 0.000 0.931 33 R CA 0.163 56.240 56.100 -0.038 0.000 1.071 33 R CB -1.133 29.168 30.300 0.003 0.000 1.025 33 R HN 0.452 nan 8.270 nan 0.000 0.495 34 N N 0.132 118.817 118.700 -0.026 0.000 2.776 34 N HA -0.160 4.554 4.740 -0.043 0.000 0.250 34 N C 0.135 175.642 175.510 -0.005 0.000 1.112 34 N CA 0.405 53.449 53.050 -0.010 0.000 0.733 34 N CB -1.390 37.091 38.487 -0.010 0.000 1.097 34 N HN 0.270 nan 8.380 nan 0.000 0.558 35 L N -0.946 120.270 121.223 -0.013 0.000 2.591 35 L HA 0.133 4.447 4.340 -0.043 0.000 0.228 35 L C 1.586 178.482 176.870 0.042 0.000 1.133 35 L CA 1.364 56.194 54.840 -0.017 0.000 0.880 35 L CB -0.042 41.974 42.059 -0.073 0.000 1.033 35 L HN 0.425 nan 8.230 nan 0.000 0.450 36 T N -5.065 109.536 114.554 0.077 0.000 3.182 36 T HA 0.080 4.404 4.350 -0.043 0.000 0.277 36 T C 1.340 176.162 174.700 0.203 0.000 1.013 36 T CA -0.417 61.779 62.100 0.159 0.000 0.900 36 T CB 0.350 69.320 68.868 0.170 0.000 1.098 36 T HN 0.096 nan 8.240 nan 0.000 0.543 37 K N 1.390 121.872 120.400 0.137 0.000 2.025 37 K HA -0.095 4.200 4.320 -0.043 0.000 0.207 37 K C 1.165 177.899 176.600 0.223 0.000 1.049 37 K CA 1.757 58.130 56.287 0.144 0.000 0.933 37 K CB 0.043 32.587 32.500 0.074 0.000 0.714 37 K HN 0.210 nan 8.250 nan 0.000 0.438 38 D N -0.045 120.434 120.400 0.132 0.000 2.380 38 D HA 0.032 4.646 4.640 -0.043 0.000 0.212 38 D C 0.208 176.378 176.300 -0.217 0.000 1.021 38 D CA 0.412 54.418 54.000 0.010 0.000 0.884 38 D CB 0.564 41.351 40.800 -0.022 0.000 1.001 38 D HN 0.341 nan 8.370 nan 0.000 0.506 39 R N -1.274 119.171 120.500 -0.091 0.000 2.712 39 R HA 0.420 4.734 4.340 -0.043 0.000 0.272 39 R C -1.384 174.993 176.300 0.127 0.000 1.032 39 R CA -0.747 55.246 56.100 -0.178 0.000 0.874 39 R CB 0.357 30.560 30.300 -0.162 0.000 1.256 39 R HN -0.202 nan 8.270 nan 0.000 0.468 40 c N 1.970 120.674 118.600 0.173 0.000 2.540 40 c HA 0.243 4.787 4.570 -0.043 0.000 0.377 40 c C 0.582 174.773 174.090 0.169 0.000 1.274 40 c CA -0.325 56.133 56.329 0.215 0.000 1.718 40 c CB -0.563 42.039 42.510 0.154 0.000 2.391 40 c HN 0.595 nan 8.230 nan 0.000 0.565 41 K N 5.336 125.853 120.400 0.194 0.000 2.451 41 K HA 0.061 4.356 4.320 -0.043 0.000 0.280 41 K C -1.141 175.589 176.600 0.217 0.000 1.020 41 K CA -0.700 55.670 56.287 0.138 0.000 1.008 41 K CB 0.922 33.461 32.500 0.064 0.000 0.917 41 K HN 0.435 nan 8.250 nan 0.000 0.478 42 P HA -0.070 nan 4.420 nan 0.000 0.221 42 P C 0.162 177.583 177.300 0.202 0.000 1.155 42 P CA 0.496 63.689 63.100 0.155 0.000 0.812 42 P CB 0.363 32.111 31.700 0.080 0.000 0.801 43 V N -0.689 119.309 119.914 0.139 0.000 2.971 43 V HA 0.704 4.799 4.120 -0.043 0.000 0.309 43 V C -1.765 174.333 176.094 0.006 0.000 1.130 43 V CA -0.727 61.631 62.300 0.097 0.000 0.964 43 V CB 2.307 34.175 31.823 0.075 0.000 1.029 43 V HN -0.002 nan 8.190 nan 0.000 0.427 44 N N 1.654 120.311 118.700 -0.072 0.000 2.745 44 N HA 0.622 5.337 4.740 -0.043 0.000 0.256 44 N C -1.513 173.813 175.510 -0.308 0.000 1.268 44 N CA -0.247 52.666 53.050 -0.228 0.000 0.887 44 N CB 2.641 40.892 38.487 -0.393 0.000 1.575 44 N HN 0.676 nan 8.380 nan 0.000 0.496 45 T N 1.912 116.178 114.554 -0.479 0.000 2.824 45 T HA 0.561 4.885 4.350 -0.043 0.000 0.282 45 T C -1.081 173.206 174.700 -0.688 0.000 0.993 45 T CA -0.205 61.560 62.100 -0.558 0.000 0.967 45 T CB 0.263 68.601 68.868 -0.883 0.000 0.960 45 T HN 0.250 nan 8.240 nan 0.000 0.441 46 F N 1.529 121.341 119.950 -0.229 0.000 2.450 46 F HA 0.615 5.112 4.527 -0.050 0.000 0.332 46 F C 0.013 175.639 175.800 -0.291 0.000 1.093 46 F CA -1.007 56.849 58.000 -0.240 0.000 1.003 46 F CB 1.534 40.442 39.000 -0.154 0.000 1.151 46 F HN 0.177 nan 8.300 nan 0.000 0.474 47 V N 2.993 122.853 119.914 -0.090 0.000 2.417 47 V HA 0.249 4.344 4.120 -0.043 0.000 0.291 47 V C -0.212 175.816 176.094 -0.110 0.000 1.024 47 V CA -0.831 61.443 62.300 -0.043 0.000 0.861 47 V CB 1.148 33.023 31.823 0.086 0.000 0.985 47 V HN 0.672 nan 8.190 nan 0.000 0.436 48 H N 4.303 123.420 119.070 0.077 0.000 2.508 48 H HA 0.481 5.007 4.556 -0.051 0.000 0.224 48 H C -0.352 175.005 175.328 0.048 0.000 1.723 48 H CA -0.177 55.901 56.048 0.050 0.000 1.251 48 H CB 0.492 30.255 29.762 0.002 0.000 1.627 48 H HN 0.642 nan 8.280 nan 0.000 0.543 49 E N 0.744 121.023 120.200 0.131 0.000 2.446 49 E HA 0.172 4.496 4.350 -0.043 0.000 0.276 49 E C -0.130 176.523 176.600 0.088 0.000 0.969 49 E CA -0.770 55.692 56.400 0.104 0.000 0.800 49 E CB 1.946 31.706 29.700 0.100 0.000 1.341 49 E HN 0.376 nan 8.360 nan 0.000 0.460 50 S N 0.184 115.928 115.700 0.073 0.000 2.573 50 S HA 0.013 4.457 4.470 -0.043 0.000 0.277 50 S C 1.201 175.845 174.600 0.073 0.000 1.346 50 S CA -0.461 57.777 58.200 0.064 0.000 1.034 50 S CB 0.550 63.781 63.200 0.051 0.000 0.879 50 S HN 0.545 nan 8.310 nan 0.000 0.528 51 L N 2.855 124.120 121.223 0.071 0.000 2.042 51 L HA 0.023 4.337 4.340 -0.043 0.000 0.210 51 L C 2.610 179.514 176.870 0.057 0.000 1.076 51 L CA 2.434 57.322 54.840 0.080 0.000 0.749 51 L CB -1.544 40.559 42.059 0.073 0.000 0.893 51 L HN 0.965 nan 8.230 nan 0.000 0.432 52 A N -0.940 121.904 122.820 0.041 0.000 1.933 52 A HA -0.221 4.074 4.320 -0.043 0.000 0.218 52 A C 1.984 179.583 177.584 0.025 0.000 1.175 52 A CA 1.888 53.941 52.037 0.026 0.000 0.628 52 A CB -0.791 18.223 19.000 0.024 0.000 0.814 52 A HN 0.531 nan 8.150 nan 0.000 0.444 53 D N -0.437 119.986 120.400 0.038 0.000 2.178 53 D HA -0.074 4.540 4.640 -0.043 0.000 0.202 53 D C 2.028 178.350 176.300 0.037 0.000 0.974 53 D CA 1.278 55.302 54.000 0.040 0.000 0.841 53 D CB -0.247 40.584 40.800 0.051 0.000 0.953 53 D HN 0.247 nan 8.370 nan 0.000 0.478 54 V N 0.634 120.581 119.914 0.056 0.000 2.379 54 V HA -0.195 3.899 4.120 -0.043 0.000 0.245 54 V C 2.416 178.499 176.094 -0.018 0.000 1.044 54 V CA 1.335 63.672 62.300 0.062 0.000 1.036 54 V CB -0.477 31.444 31.823 0.163 0.000 0.664 54 V HN 0.144 nan 8.190 nan 0.000 0.453 55 Q N -0.036 119.745 119.800 -0.031 0.000 2.181 55 Q HA -0.170 4.144 4.340 -0.043 0.000 0.205 55 Q C 2.313 178.251 176.000 -0.103 0.000 0.980 55 Q CA 1.654 57.400 55.803 -0.095 0.000 0.862 55 Q CB -0.388 28.315 28.738 -0.059 0.000 0.905 55 Q HN 0.678 nan 8.270 nan 0.000 0.429 56 A N 0.114 122.899 122.820 -0.059 0.000 2.125 56 A HA -0.100 4.194 4.320 -0.043 0.000 0.219 56 A C 2.165 179.688 177.584 -0.102 0.000 1.156 56 A CA 0.850 52.852 52.037 -0.058 0.000 0.671 56 A CB -0.352 18.640 19.000 -0.013 0.000 0.794 56 A HN 0.218 nan 8.150 nan 0.000 0.459 57 V N -0.864 118.981 119.914 -0.115 0.000 2.594 57 V HA -0.307 3.787 4.120 -0.043 0.000 0.253 57 V C 2.323 178.273 176.094 -0.240 0.000 1.069 57 V CA 1.806 64.020 62.300 -0.145 0.000 1.082 57 V CB -1.174 30.593 31.823 -0.094 0.000 0.680 57 V HN 0.720 nan 8.190 nan 0.000 0.469 58 c N -0.234 118.162 118.600 -0.340 0.000 2.430 58 c HA -0.046 4.498 4.570 -0.043 0.000 0.288 58 c C 2.500 176.182 174.090 -0.679 0.000 1.448 58 c CA 0.998 56.931 56.329 -0.660 0.000 1.784 58 c CB -1.372 40.817 42.510 -0.535 0.000 1.776 58 c HN 0.546 nan 8.230 nan 0.000 0.547 59 S N -0.535 114.967 115.700 -0.331 0.000 2.554 59 S HA 0.103 4.547 4.470 -0.043 0.000 0.226 59 S C 0.928 175.474 174.600 -0.091 0.000 0.980 59 S CA -0.039 58.058 58.200 -0.172 0.000 0.939 59 S CB 0.188 63.347 63.200 -0.067 0.000 0.832 59 S HN 0.699 nan 8.310 nan 0.000 0.486 60 Q N 1.207 120.910 119.800 -0.162 0.000 3.042 60 Q HA 0.342 4.656 4.340 -0.043 0.000 0.201 60 Q C 0.074 176.001 176.000 -0.121 0.000 1.156 60 Q CA -0.643 54.943 55.803 -0.362 0.000 0.440 60 Q CB 0.284 28.546 28.738 -0.794 0.000 5.406 60 Q HN 0.033 nan 8.270 nan 0.000 0.316 61 K N 2.304 122.552 120.400 -0.254 0.000 2.316 61 K HA 0.061 4.355 4.320 -0.043 0.000 0.289 61 K C -0.607 176.007 176.600 0.023 0.000 1.070 61 K CA 0.030 56.317 56.287 -0.000 0.000 0.928 61 K CB 0.189 32.694 32.500 0.009 0.000 1.039 61 K HN 0.408 nan 8.250 nan 0.000 0.480 62 N N 3.727 122.427 118.700 0.000 0.000 2.497 62 N HA 0.119 4.834 4.740 -0.043 0.000 0.268 62 N C -0.772 174.598 175.510 -0.234 0.000 1.171 62 N CA -0.372 52.487 53.050 -0.318 0.000 0.948 62 N CB 0.801 39.166 38.487 -0.204 0.000 1.069 62 N HN 0.371 nan 8.380 nan 0.000 0.460 63 V N 0.049 119.777 119.914 -0.309 0.000 3.159 63 V HA 0.772 4.866 4.120 -0.043 0.000 0.308 63 V C -0.289 175.688 176.094 -0.195 0.000 1.190 63 V CA -1.225 60.960 62.300 -0.191 0.000 1.037 63 V CB 0.957 32.694 31.823 -0.144 0.000 1.060 63 V HN 0.721 nan 8.190 nan 0.000 0.437 64 A N 1.080 123.822 122.820 -0.130 0.000 2.440 64 A HA 0.550 4.844 4.320 -0.043 0.000 0.251 64 A C 0.531 178.052 177.584 -0.105 0.000 1.089 64 A CA -0.013 51.959 52.037 -0.108 0.000 0.779 64 A CB -0.085 18.870 19.000 -0.075 0.000 1.022 64 A HN 1.209 nan 8.150 nan 0.000 0.492 65 c N 1.479 120.020 118.600 -0.098 0.000 2.705 65 c HA 0.124 4.668 4.570 -0.043 0.000 0.365 65 c C 2.183 176.235 174.090 -0.063 0.000 1.353 65 c CA -0.261 56.018 56.329 -0.084 0.000 2.339 65 c CB 0.056 42.523 42.510 -0.072 0.000 2.576 65 c HN 1.037 nan 8.230 nan 0.000 0.716 66 K N 1.527 121.894 120.400 -0.055 0.000 2.103 66 K HA -0.156 4.138 4.320 -0.043 0.000 0.207 66 K C 1.401 177.980 176.600 -0.035 0.000 1.048 66 K CA 1.858 58.121 56.287 -0.039 0.000 0.930 66 K CB -0.184 32.298 32.500 -0.029 0.000 0.716 66 K HN 0.731 nan 8.250 nan 0.000 0.444 67 N N -0.368 118.309 118.700 -0.039 0.000 2.383 67 N HA -0.005 4.709 4.740 -0.043 0.000 0.192 67 N C 0.948 176.438 175.510 -0.034 0.000 1.141 67 N CA 1.014 54.043 53.050 -0.035 0.000 0.851 67 N CB 0.688 39.151 38.487 -0.040 0.000 0.976 67 N HN 0.283 nan 8.380 nan 0.000 0.465 68 G N -0.550 108.227 108.800 -0.038 0.000 2.234 68 G HA2 -0.287 3.648 3.960 -0.043 0.000 0.235 68 G HA3 -0.287 3.648 3.960 -0.043 0.000 0.235 68 G C -0.158 174.718 174.900 -0.040 0.000 0.997 68 G CA 0.075 45.153 45.100 -0.037 0.000 0.623 68 G HN 0.501 nan 8.290 nan 0.000 0.514 69 Q N 0.443 120.219 119.800 -0.040 0.000 2.474 69 Q HA 0.431 4.745 4.340 -0.043 0.000 0.256 69 Q C 1.335 177.302 176.000 -0.055 0.000 1.048 69 Q CA 0.991 56.772 55.803 -0.036 0.000 0.922 69 Q CB 0.404 29.125 28.738 -0.028 0.000 1.288 69 Q HN 0.521 nan 8.270 nan 0.000 0.484 70 T N -2.703 111.822 114.554 -0.050 0.000 3.174 70 T HA 0.061 4.386 4.350 -0.043 0.000 0.269 70 T C 0.384 175.020 174.700 -0.106 0.000 1.017 70 T CA -0.461 61.589 62.100 -0.083 0.000 0.899 70 T CB -0.130 68.701 68.868 -0.062 0.000 1.077 70 T HN 0.622 nan 8.240 nan 0.000 0.552 71 N N 0.656 119.319 118.700 -0.062 0.000 2.327 71 N HA 0.127 4.842 4.740 -0.043 0.000 0.231 71 N C -0.276 175.174 175.510 -0.100 0.000 1.130 71 N CA -0.437 52.615 53.050 0.004 0.000 0.845 71 N CB -0.773 37.799 38.487 0.141 0.000 1.073 71 N HN 0.346 nan 8.380 nan 0.000 0.496 72 c N 0.331 118.750 118.600 -0.302 0.000 2.351 72 c HA 0.609 5.153 4.570 -0.043 0.000 0.359 72 c C -0.530 173.168 174.090 -0.654 0.000 1.193 72 c CA -0.582 55.573 56.329 -0.291 0.000 2.270 72 c CB -0.451 41.949 42.510 -0.183 0.000 2.369 72 c HN 0.375 nan 8.230 nan 0.000 0.553 73 Y N 0.145 120.377 120.300 -0.114 0.000 2.470 73 Y HA 0.470 4.991 4.550 -0.047 0.000 0.341 73 Y C -0.101 175.708 175.900 -0.152 0.000 1.021 73 Y CA -0.463 57.562 58.100 -0.125 0.000 1.025 73 Y CB 1.214 39.596 38.460 -0.130 0.000 1.266 73 Y HN 0.646 nan 8.280 nan 0.000 0.448 74 Q N 2.101 121.878 119.800 -0.038 0.000 2.282 74 Q HA 0.524 4.839 4.340 -0.043 0.000 0.260 74 Q C -0.568 175.373 176.000 -0.099 0.000 0.964 74 Q CA -0.853 54.910 55.803 -0.066 0.000 0.880 74 Q CB 1.333 30.024 28.738 -0.077 0.000 1.286 74 Q HN 0.801 nan 8.270 nan 0.000 0.445 75 S N 2.942 118.629 115.700 -0.021 0.000 2.564 75 S HA 0.070 4.514 4.470 -0.043 0.000 0.278 75 S C 0.393 175.073 174.600 0.134 0.000 1.333 75 S CA -0.364 57.830 58.200 -0.009 0.000 1.048 75 S CB 0.373 63.616 63.200 0.071 0.000 0.900 75 S HN 0.658 nan 8.310 nan 0.000 0.505 76 Y N 2.088 122.481 120.300 0.154 0.000 2.242 76 Y HA 0.072 4.591 4.550 -0.052 0.000 0.291 76 Y C 1.655 177.702 175.900 0.245 0.000 1.137 76 Y CA 0.341 58.537 58.100 0.160 0.000 1.181 76 Y CB -0.658 37.858 38.460 0.093 0.000 0.989 76 Y HN 0.572 nan 8.280 nan 0.000 0.527 77 S N -0.580 115.298 115.700 0.296 0.000 2.690 77 S HA 0.371 4.815 4.470 -0.043 0.000 0.291 77 S C 0.217 174.729 174.600 -0.148 0.000 1.138 77 S CA -0.714 57.551 58.200 0.109 0.000 1.013 77 S CB 1.269 64.514 63.200 0.075 0.000 1.053 77 S HN 0.299 nan 8.310 nan 0.000 0.539 78 T N 0.092 114.437 114.554 -0.348 0.000 2.899 78 T HA 0.611 4.936 4.350 -0.043 0.000 0.295 78 T C -0.210 174.419 174.700 -0.118 0.000 1.033 78 T CA -0.455 61.417 62.100 -0.379 0.000 1.084 78 T CB 0.071 68.746 68.868 -0.322 0.000 0.979 78 T HN 0.469 nan 8.240 nan 0.000 0.532 79 M N 1.603 121.169 119.600 -0.056 0.000 2.644 79 M HA 0.388 4.842 4.480 -0.043 0.000 0.304 79 M C 0.105 176.433 176.300 0.047 0.000 1.215 79 M CA -0.934 54.380 55.300 0.024 0.000 0.871 79 M CB 2.622 35.265 32.600 0.073 0.000 1.740 79 M HN 0.751 nan 8.290 nan 0.000 0.464 80 S N 2.941 118.685 115.700 0.073 0.000 2.481 80 S HA 0.568 5.012 4.470 -0.043 0.000 0.276 80 S C -0.677 174.040 174.600 0.194 0.000 1.247 80 S CA -0.607 57.650 58.200 0.095 0.000 1.053 80 S CB -0.362 62.878 63.200 0.067 0.000 0.925 80 S HN 0.531 nan 8.310 nan 0.000 0.491 81 I N 1.949 122.623 120.570 0.173 0.000 2.934 81 I HA 0.710 4.854 4.170 -0.043 0.000 0.306 81 I C -0.843 175.377 176.117 0.172 0.000 1.110 81 I CA -0.738 60.669 61.300 0.179 0.000 1.019 81 I CB 2.549 40.618 38.000 0.116 0.000 1.227 81 I HN 0.328 nan 8.210 nan 0.000 0.434 82 T N 2.262 116.919 114.554 0.172 0.000 2.840 82 T HA 0.368 4.693 4.350 -0.043 0.000 0.287 82 T C -1.033 173.746 174.700 0.132 0.000 0.991 82 T CA -0.408 61.784 62.100 0.154 0.000 0.964 82 T CB 1.087 70.066 68.868 0.183 0.000 0.954 82 T HN 0.512 nan 8.240 nan 0.000 0.438 83 D N 1.823 122.280 120.400 0.096 0.000 2.210 83 D HA 0.407 5.021 4.640 -0.043 0.000 0.249 83 D C -0.452 175.920 176.300 0.121 0.000 1.078 83 D CA -0.242 53.802 54.000 0.073 0.000 0.875 83 D CB 1.172 42.010 40.800 0.064 0.000 1.175 83 D HN 0.494 nan 8.370 nan 0.000 0.440 84 c N 2.675 121.338 118.600 0.106 0.000 2.369 84 c HA 0.623 5.167 4.570 -0.043 0.000 0.322 84 c C 0.325 174.536 174.090 0.203 0.000 1.258 84 c CA -0.856 55.563 56.329 0.150 0.000 1.487 84 c CB 0.694 43.226 42.510 0.037 0.000 2.165 84 c HN 0.549 nan 8.230 nan 0.000 0.483 85 R N 2.076 122.755 120.500 0.297 0.000 2.574 85 R HA 0.375 4.690 4.340 -0.043 0.000 0.288 85 R C -0.565 175.874 176.300 0.231 0.000 1.004 85 R CA -0.326 55.925 56.100 0.251 0.000 0.895 85 R CB 1.234 31.614 30.300 0.133 0.000 1.191 85 R HN 0.892 nan 8.270 nan 0.000 0.444 86 E N 2.026 122.286 120.200 0.100 0.000 2.414 86 E HA 0.000 4.324 4.350 -0.043 0.000 0.263 86 E C -0.339 176.191 176.600 -0.116 0.000 1.000 86 E CA 0.242 56.509 56.400 -0.221 0.000 0.914 86 E CB 0.777 30.370 29.700 -0.179 0.000 0.948 86 E HN 0.642 nan 8.360 nan 0.000 0.444 87 T N 0.420 114.877 114.554 -0.162 0.000 2.862 87 T HA 0.366 4.691 4.350 -0.043 0.000 0.276 87 T C 1.240 175.896 174.700 -0.074 0.000 0.974 87 T CA -0.336 61.718 62.100 -0.077 0.000 0.966 87 T CB 1.509 70.342 68.868 -0.058 0.000 1.072 87 T HN 0.457 nan 8.240 nan 0.000 0.538 88 G N 0.048 108.823 108.800 -0.041 0.000 2.471 88 G HA2 -0.106 3.828 3.960 -0.043 0.000 0.219 88 G HA3 -0.106 3.828 3.960 -0.043 0.000 0.219 88 G C 1.567 176.445 174.900 -0.036 0.000 1.125 88 G CA 0.753 45.834 45.100 -0.032 0.000 0.775 88 G HN 0.956 nan 8.290 nan 0.000 0.548 89 S N -0.567 115.107 115.700 -0.043 0.000 2.558 89 S HA 0.232 4.676 4.470 -0.043 0.000 0.217 89 S C 1.174 175.741 174.600 -0.055 0.000 0.975 89 S CA 0.401 58.577 58.200 -0.040 0.000 0.912 89 S CB 0.012 63.193 63.200 -0.032 0.000 0.776 89 S HN 0.153 nan 8.310 nan 0.000 0.526 90 S N 1.882 117.531 115.700 -0.086 0.000 2.533 90 S HA 0.333 4.777 4.470 -0.043 0.000 0.282 90 S C -0.445 174.123 174.600 -0.053 0.000 1.304 90 S CA -0.305 57.830 58.200 -0.109 0.000 1.063 90 S CB 0.221 63.303 63.200 -0.196 0.000 0.881 90 S HN 0.583 nan 8.310 nan 0.000 0.493 91 K N 4.371 124.754 120.400 -0.028 0.000 2.695 91 K HA 0.116 4.410 4.320 -0.043 0.000 0.255 91 K C -1.513 175.113 176.600 0.043 0.000 1.016 91 K CA -0.654 55.643 56.287 0.017 0.000 0.928 91 K CB 0.690 33.194 32.500 0.006 0.000 1.235 91 K HN 0.734 nan 8.250 nan 0.000 0.467 92 Y N 5.905 126.193 120.300 -0.021 0.000 2.895 92 Y HA -0.026 4.497 4.550 -0.044 0.000 0.334 92 Y C -1.436 174.461 175.900 -0.005 0.000 1.261 92 Y CA -0.242 57.853 58.100 -0.007 0.000 1.560 92 Y CB 0.849 39.309 38.460 -0.001 0.000 1.253 92 Y HN 0.519 nan 8.280 nan 0.000 0.582 93 P HA 0.082 nan 4.420 nan 0.000 0.262 93 P C -1.024 176.052 177.300 -0.374 0.000 1.304 93 P CA 0.363 62.872 63.100 -0.985 0.000 0.859 93 P CB 0.090 31.275 31.700 -0.858 0.000 1.310 94 N N 0.225 118.809 118.700 -0.193 0.000 3.229 94 N HA 0.143 4.858 4.740 -0.043 0.000 0.275 94 N C -0.351 175.123 175.510 -0.060 0.000 1.225 94 N CA -0.374 52.617 53.050 -0.098 0.000 1.119 94 N CB -0.264 38.179 38.487 -0.074 0.000 1.392 94 N HN 0.084 nan 8.380 nan 0.000 0.520 95 c N 1.507 120.089 118.600 -0.030 0.000 2.637 95 c HA 0.585 5.129 4.570 -0.043 0.000 0.418 95 c C 0.985 175.021 174.090 -0.089 0.000 1.319 95 c CA -0.692 55.617 56.329 -0.033 0.000 1.949 95 c CB -1.052 41.535 42.510 0.127 0.000 2.639 95 c HN 0.580 nan 8.230 nan 0.000 0.594 96 A N 3.003 125.628 122.820 -0.326 0.000 2.422 96 A HA 0.847 5.141 4.320 -0.043 0.000 0.302 96 A C -1.494 175.758 177.584 -0.553 0.000 1.041 96 A CA -0.384 51.503 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 0.793 nan 8.150 nan 0.000 0.414 97 Y N 0.392 120.711 120.300 0.032 0.000 2.524 97 Y HA 0.527 5.051 4.550 -0.043 0.000 0.347 97 Y C 0.149 176.079 175.900 0.049 0.000 1.005 97 Y CA -0.679 57.448 58.100 0.045 0.000 1.025 97 Y CB 2.307 40.804 38.460 0.062 0.000 1.275 97 Y HN 0.708 nan 8.280 nan 0.000 0.460 98 K N 1.322 121.838 120.400 0.193 0.000 2.201 98 K HA 0.457 4.751 4.320 -0.043 0.000 0.278 98 K C -0.953 175.750 176.600 0.172 0.000 1.027 98 K CA -0.254 56.119 56.287 0.143 0.000 0.909 98 K CB 0.742 33.298 32.500 0.094 0.000 1.062 98 K HN 0.714 nan 8.250 nan 0.000 0.465 99 T N 3.079 117.720 114.554 0.145 0.000 2.767 99 T HA 0.252 4.577 4.350 -0.043 0.000 0.284 99 T C -0.850 173.905 174.700 0.092 0.000 0.973 99 T CA -0.369 61.818 62.100 0.145 0.000 0.996 99 T CB 1.325 70.286 68.868 0.155 0.000 0.927 99 T HN 0.523 nan 8.240 nan 0.000 0.456 100 T N 3.640 118.244 114.554 0.083 0.000 2.841 100 T HA 0.423 4.747 4.350 -0.043 0.000 0.285 100 T C -0.577 174.144 174.700 0.035 0.000 0.991 100 T CA -0.740 61.391 62.100 0.052 0.000 0.966 100 T CB 1.803 70.705 68.868 0.057 0.000 0.962 100 T HN 0.420 nan 8.240 nan 0.000 0.438 101 Q N 2.114 121.915 119.800 0.003 0.000 2.256 101 Q HA 0.782 5.096 4.340 -0.043 0.000 0.257 101 Q C -1.065 174.934 176.000 -0.001 0.000 0.936 101 Q CA -0.405 55.385 55.803 -0.022 0.000 0.903 101 Q CB 1.226 29.916 28.738 -0.081 0.000 1.263 101 Q HN 0.921 nan 8.270 nan 0.000 0.440 102 A N 3.635 126.462 122.820 0.012 0.000 2.602 102 A HA 0.702 4.996 4.320 -0.043 0.000 0.290 102 A C -1.527 176.071 177.584 0.023 0.000 1.114 102 A CA -0.840 51.210 52.037 0.021 0.000 0.683 102 A CB 1.583 20.607 19.000 0.040 0.000 1.281 102 A HN 0.697 nan 8.150 nan 0.000 0.416 103 N N 0.676 119.385 118.700 0.016 0.000 2.518 103 N HA 0.522 5.237 4.740 -0.043 0.000 0.254 103 N C -1.112 174.396 175.510 -0.004 0.000 0.979 103 N CA -0.222 52.830 53.050 0.003 0.000 0.930 103 N CB 0.823 39.302 38.487 -0.014 0.000 1.152 103 N HN 0.508 nan 8.380 nan 0.000 0.505 104 K N 1.061 121.462 120.400 0.001 0.000 2.480 104 K HA 0.349 4.644 4.320 -0.043 0.000 0.258 104 K C -0.693 175.883 176.600 -0.040 0.000 0.990 104 K CA -0.737 55.561 56.287 0.018 0.000 0.857 104 K CB 1.457 34.016 32.500 0.098 0.000 1.384 104 K HN 0.533 nan 8.250 nan 0.000 0.446 105 H N 1.444 120.551 119.070 0.062 0.000 2.707 105 H HA 0.234 4.814 4.556 0.039 0.000 0.359 105 H C 0.360 175.710 175.328 0.037 0.000 1.113 105 H CA 0.000 56.077 56.048 0.048 0.000 1.422 105 H CB 0.903 30.684 29.762 0.031 0.000 1.443 105 H HN 0.494 nan 8.280 nan 0.000 0.591 106 I N 0.143 120.786 120.570 0.121 0.000 2.525 106 I HA 0.513 4.657 4.170 -0.043 0.000 0.301 106 I C -0.582 175.458 176.117 -0.128 0.000 0.992 106 I CA -0.889 60.404 61.300 -0.012 0.000 1.162 106 I CB 1.538 39.573 38.000 0.058 0.000 1.332 106 I HN 0.327 nan 8.210 nan 0.000 0.458 107 I N 6.197 126.570 120.570 -0.330 0.000 2.418 107 I HA 0.490 4.635 4.170 -0.043 0.000 0.287 107 I C -0.424 175.449 176.117 -0.406 0.000 1.008 107 I CA -0.922 60.210 61.300 -0.281 0.000 1.104 107 I CB 1.928 39.800 38.000 -0.212 0.000 1.264 107 I HN 0.573 nan 8.210 nan 0.000 0.438 108 V N 2.653 122.428 119.914 -0.232 0.000 2.914 108 V HA 0.939 5.034 4.120 -0.043 0.000 0.314 108 V C -0.138 175.905 176.094 -0.085 0.000 1.084 108 V CA -0.722 61.466 62.300 -0.186 0.000 0.963 108 V CB 1.760 33.473 31.823 -0.184 0.000 1.025 108 V HN 0.744 nan 8.190 nan 0.000 0.432 109 A N 1.884 124.673 122.820 -0.053 0.000 2.301 109 A HA 0.782 5.076 4.320 -0.043 0.000 0.312 109 A C -0.133 177.377 177.584 -0.123 0.000 1.182 109 A CA -0.344 51.687 52.037 -0.010 0.000 0.826 109 A CB 0.545 19.596 19.000 0.086 0.000 1.134 109 A HN 1.169 nan 8.150 nan 0.000 0.501 110 c N 1.352 119.850 118.600 -0.171 0.000 2.493 110 c HA 0.844 5.388 4.570 -0.043 0.000 0.326 110 c C 0.098 173.899 174.090 -0.482 0.000 1.200 110 c CA -0.479 55.526 56.329 -0.539 0.000 1.739 110 c CB 0.918 42.783 42.510 -1.075 0.000 2.300 110 c HN 0.960 nan 8.230 nan 0.000 0.500 111 E N 0.102 120.042 120.200 -0.433 0.000 2.430 111 E HA 0.622 4.946 4.350 -0.043 0.000 0.279 111 E C -0.258 176.357 176.600 0.025 0.000 1.003 111 E CA -0.310 56.051 56.400 -0.064 0.000 0.801 111 E CB 2.331 32.025 29.700 -0.010 0.000 1.313 111 E HN 1.272 nan 8.360 nan 0.000 0.459 112 G N 1.745 110.656 108.800 0.186 0.000 2.631 112 G HA2 -0.178 3.757 3.960 -0.043 0.000 0.504 112 G HA3 -0.178 3.757 3.960 -0.043 0.000 0.504 112 G C -1.119 173.879 174.900 0.162 0.000 1.306 112 G CA -0.399 44.774 45.100 0.122 0.000 0.897 112 G HN 0.548 nan 8.290 nan 0.000 0.520 113 N N 0.896 119.643 118.700 0.079 0.000 2.549 113 N HA 0.501 5.216 4.740 -0.043 0.000 0.281 113 N C -2.314 173.216 175.510 0.033 0.000 1.084 113 N CA -1.044 52.040 53.050 0.056 0.000 0.862 113 N CB 1.509 40.011 38.487 0.026 0.000 1.333 113 N HN 0.562 nan 8.380 nan 0.000 0.523 114 P HA 0.080 nan 4.420 nan 0.000 0.269 114 P C -1.015 176.333 177.300 0.081 0.000 1.209 114 P CA 0.026 63.152 63.100 0.043 0.000 0.776 114 P CB 0.360 32.070 31.700 0.016 0.000 0.876 115 Y N 2.972 123.228 120.300 -0.074 0.000 2.486 115 Y HA 0.358 4.883 4.550 -0.042 0.000 0.348 115 Y C 0.174 175.994 175.900 -0.133 0.000 1.000 115 Y CA -0.379 57.663 58.100 -0.098 0.000 1.253 115 Y CB -0.038 38.356 38.460 -0.111 0.000 1.140 115 Y HN 0.230 nan 8.280 nan 0.000 0.526 116 V N 4.277 124.013 119.914 -0.296 0.000 3.102 116 V HA 0.754 4.849 4.120 -0.043 0.000 0.312 116 V C -2.974 172.842 176.094 -0.463 0.000 1.135 116 V CA -3.287 58.822 62.300 -0.319 0.000 1.022 116 V CB 2.010 33.717 31.823 -0.193 0.000 1.056 116 V HN 0.503 nan 8.190 nan 0.000 0.436 117 P HA 0.337 nan 4.420 nan 0.000 0.276 117 P C 0.418 177.250 177.300 -0.779 0.000 1.230 117 P CA 0.181 62.811 63.100 -0.785 0.000 0.776 117 P CB 1.171 32.125 31.700 -1.244 0.000 0.888 118 V N -0.485 119.103 119.914 -0.544 0.000 3.485 118 V HA 0.372 4.466 4.120 -0.043 0.000 0.280 118 V C -0.010 175.800 176.094 -0.474 0.000 1.495 118 V CA 0.507 62.550 62.300 -0.427 0.000 1.018 118 V CB -0.498 31.071 31.823 -0.423 0.000 0.818 118 V HN 0.458 nan 8.190 nan 0.000 0.436 119 H N -0.129 119.023 119.070 0.136 0.000 3.029 119 H HA 0.456 4.986 4.556 -0.044 0.000 0.358 119 H C -1.936 173.543 175.328 0.252 0.000 1.129 119 H CA -0.776 55.420 56.048 0.248 0.000 1.230 119 H CB 2.264 32.091 29.762 0.108 0.000 1.827 119 H HN 0.249 nan 8.280 nan 0.000 0.530 120 F N 2.263 122.323 119.950 0.184 0.000 2.391 120 F HA 0.124 4.616 4.527 -0.059 0.000 0.359 120 F C 0.886 176.674 175.800 -0.020 0.000 1.122 120 F CA -0.169 57.794 58.000 -0.061 0.000 1.120 120 F CB 0.663 39.248 39.000 -0.691 0.000 1.142 120 F HN 0.553 nan 8.300 nan 0.000 0.483 121 D N 3.572 123.778 120.400 -0.324 0.000 2.269 121 D HA 0.379 4.993 4.640 -0.043 0.000 0.220 121 D C -0.321 175.900 176.300 -0.132 0.000 0.962 121 D CA 1.103 55.012 54.000 -0.152 0.000 0.884 121 D CB 0.473 41.182 40.800 -0.151 0.000 1.023 121 D HN 0.575 nan 8.370 nan 0.000 0.484 122 A N -1.292 121.326 122.820 -0.336 0.000 2.586 122 A HA 0.639 4.934 4.320 -0.043 0.000 0.291 122 A C -1.280 176.238 177.584 -0.110 0.000 1.062 122 A CA -0.637 51.348 52.037 -0.085 0.000 0.666 122 A CB 1.313 20.279 19.000 -0.057 0.000 1.281 122 A HN -0.048 nan 8.150 nan 0.000 0.421 123 S N -0.553 115.217 115.700 0.117 0.000 2.513 123 S HA 0.807 5.251 4.470 -0.043 0.000 0.299 123 S C -0.192 174.470 174.600 0.103 0.000 1.087 123 S CA -0.004 58.281 58.200 0.143 0.000 1.012 123 S CB 1.538 64.882 63.200 0.241 0.000 1.044 123 S HN 1.930 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.982 119.914 0.114 0.000 2.409 124 V HA 0.000 4.094 4.120 -0.043 0.000 0.244 124 V CA 0.000 62.361 62.300 0.102 0.000 1.235 124 V CB 0.000 31.850 31.823 0.044 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556