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 1kf8_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 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 1.840 122.051 120.200 0.020 0.000 2.465 2 E HA 0.006 4.329 4.350 -0.045 0.000 0.260 2 E C -0.123 176.495 176.600 0.030 0.000 0.980 2 E CA 0.292 56.707 56.400 0.025 0.000 0.927 2 E CB 0.641 30.355 29.700 0.023 0.000 0.934 2 E HN 0.507 nan 8.360 nan 0.000 0.459 3 T N 1.286 115.861 114.554 0.035 0.000 2.828 3 T HA 0.316 4.639 4.350 -0.045 0.000 0.290 3 T C 1.197 175.929 174.700 0.055 0.000 1.019 3 T CA -0.212 61.911 62.100 0.039 0.000 1.031 3 T CB 1.566 70.455 68.868 0.036 0.000 1.001 3 T HN 0.501 nan 8.240 nan 0.000 0.531 4 A N 1.418 124.272 122.820 0.057 0.000 1.933 4 A HA 0.167 4.460 4.320 -0.045 0.000 0.218 4 A C 2.647 180.299 177.584 0.113 0.000 1.175 4 A CA 1.785 53.871 52.037 0.083 0.000 0.628 4 A CB -1.520 17.521 19.000 0.068 0.000 0.814 4 A HN 1.250 nan 8.150 nan 0.000 0.444 5 A N -0.214 122.653 122.820 0.079 0.000 1.902 5 A HA 0.180 4.473 4.320 -0.045 0.000 0.217 5 A C 2.479 180.149 177.584 0.144 0.000 1.181 5 A CA 2.006 54.096 52.037 0.088 0.000 0.623 5 A CB -0.916 18.103 19.000 0.031 0.000 0.818 5 A HN 1.030 nan 8.150 nan 0.000 0.443 6 A N -0.220 122.661 122.820 0.102 0.000 1.930 6 A HA -0.112 4.181 4.320 -0.045 0.000 0.217 6 A C 2.115 179.756 177.584 0.095 0.000 1.175 6 A CA 1.848 53.939 52.037 0.091 0.000 0.627 6 A CB -0.410 18.624 19.000 0.056 0.000 0.815 6 A HN 0.565 nan 8.150 nan 0.000 0.443 7 K N -1.323 119.135 120.400 0.097 0.000 2.057 7 K HA -0.169 4.124 4.320 -0.045 0.000 0.207 7 K C 1.792 178.441 176.600 0.082 0.000 1.049 7 K CA 1.623 57.950 56.287 0.067 0.000 0.931 7 K CB -0.358 32.181 32.500 0.064 0.000 0.714 7 K HN 0.379 nan 8.250 nan 0.000 0.440 8 F N 2.313 122.297 119.950 0.057 0.000 2.126 8 F HA -0.210 4.286 4.527 -0.051 0.000 0.299 8 F C 2.268 178.125 175.800 0.095 0.000 1.096 8 F CA 2.087 60.166 58.000 0.131 0.000 1.255 8 F CB -0.220 38.860 39.000 0.133 0.000 0.997 8 F HN 0.204 nan 8.300 nan 0.000 0.479 9 E N 0.208 120.534 120.200 0.210 0.000 2.051 9 E HA -0.299 4.024 4.350 -0.045 0.000 0.192 9 E C 2.518 179.105 176.600 -0.022 0.000 0.991 9 E CA 1.321 57.785 56.400 0.106 0.000 0.799 9 E CB -0.301 29.486 29.700 0.145 0.000 0.748 9 E HN 0.443 nan 8.360 nan 0.000 0.449 10 R N 0.414 120.896 120.500 -0.029 0.000 2.081 10 R HA -0.181 4.132 4.340 -0.045 0.000 0.235 10 R C 2.451 178.672 176.300 -0.132 0.000 1.131 10 R CA 1.946 58.014 56.100 -0.052 0.000 0.960 10 R CB -0.145 30.132 30.300 -0.038 0.000 0.856 10 R HN 0.215 nan 8.270 nan 0.000 0.436 11 Q N -1.382 118.229 119.800 -0.315 0.000 2.187 11 Q HA -0.118 4.195 4.340 -0.045 0.000 0.199 11 Q C 0.849 176.272 176.000 -0.961 0.000 0.957 11 Q CA 1.088 56.509 55.803 -0.637 0.000 0.857 11 Q CB 0.375 28.611 28.738 -0.836 0.000 0.929 11 Q HN 0.553 nan 8.270 nan 0.000 0.453 12 H N -1.965 116.799 119.070 -0.510 0.000 3.255 12 H HA 0.231 4.761 4.556 -0.044 0.000 0.256 12 H C -0.003 175.150 175.328 -0.292 0.000 1.049 12 H CA -0.093 55.562 56.048 -0.654 0.000 1.202 12 H CB 0.740 29.897 29.762 -1.007 0.000 1.497 12 H HN 0.172 nan 8.280 nan 0.000 0.503 13 M N 1.511 121.088 119.600 -0.038 0.000 2.209 13 M HA 0.206 4.659 4.480 -0.045 0.000 0.355 13 M C -0.520 175.837 176.300 0.095 0.000 1.171 13 M CA -0.190 55.138 55.300 0.046 0.000 1.069 13 M CB 1.373 34.016 32.600 0.071 0.000 1.622 13 M HN -0.015 nan 8.290 nan 0.000 0.459 14 D N 1.310 121.746 120.400 0.060 0.000 2.429 14 D HA 0.193 4.806 4.640 -0.045 0.000 0.255 14 D C 0.552 176.923 176.300 0.118 0.000 1.257 14 D CA -0.089 53.956 54.000 0.073 0.000 0.890 14 D CB 0.811 41.660 40.800 0.081 0.000 1.267 14 D HN 0.573 nan 8.370 nan 0.000 0.521 15 S N 0.151 115.906 115.700 0.092 0.000 2.607 15 S HA -0.021 4.422 4.470 -0.045 0.000 0.224 15 S C 1.379 176.030 174.600 0.084 0.000 0.969 15 S CA 0.142 58.397 58.200 0.092 0.000 0.927 15 S CB 0.142 63.385 63.200 0.071 0.000 0.772 15 S HN 0.149 nan 8.310 nan 0.000 0.533 16 S N 0.663 116.413 115.700 0.084 0.000 2.558 16 S HA 0.196 4.639 4.470 -0.045 0.000 0.217 16 S C 0.622 175.255 174.600 0.055 0.000 0.975 16 S CA 0.277 58.512 58.200 0.058 0.000 0.912 16 S CB 0.202 63.425 63.200 0.039 0.000 0.776 16 S HN 0.682 nan 8.310 nan 0.000 0.526 17 T N -0.687 113.918 114.554 0.086 0.000 2.903 17 T HA 0.390 4.713 4.350 -0.045 0.000 0.299 17 T C 0.635 175.312 174.700 -0.039 0.000 1.093 17 T CA -0.497 61.608 62.100 0.009 0.000 1.002 17 T CB 1.884 70.732 68.868 -0.034 0.000 1.127 17 T HN -0.119 nan 8.240 nan 0.000 0.488 18 S N 1.295 116.912 115.700 -0.137 0.000 2.478 18 S HA 0.613 5.056 4.470 -0.045 0.000 0.222 18 S C 0.418 174.804 174.600 -0.357 0.000 1.008 18 S CA 0.629 58.741 58.200 -0.146 0.000 0.928 18 S CB -0.251 62.894 63.200 -0.093 0.000 0.781 18 S HN 1.057 nan 8.310 nan 0.000 0.518 19 A N -0.095 122.344 122.820 -0.636 0.000 2.567 19 A HA 0.713 5.006 4.320 -0.045 0.000 0.291 19 A C -0.775 176.333 177.584 -0.793 0.000 1.048 19 A CA -0.303 51.261 52.037 -0.788 0.000 0.661 19 A CB 0.125 18.914 19.000 -0.353 0.000 1.288 19 A HN 0.619 nan 8.150 nan 0.000 0.424 20 A N 0.460 122.824 122.820 -0.760 0.000 2.477 20 A HA 0.505 4.798 4.320 -0.045 0.000 0.246 20 A C 1.138 178.530 177.584 -0.320 0.000 1.078 20 A CA 0.550 52.148 52.037 -0.732 0.000 0.770 20 A CB -0.255 18.392 19.000 -0.588 0.000 1.011 20 A HN 1.982 nan 8.150 nan 0.000 0.494 21 S N 0.484 116.077 115.700 -0.178 0.000 2.523 21 S HA 0.362 4.805 4.470 -0.045 0.000 0.217 21 S C 0.508 175.093 174.600 -0.025 0.000 0.996 21 S CA 0.376 58.526 58.200 -0.083 0.000 0.921 21 S CB -0.447 62.724 63.200 -0.048 0.000 0.829 21 S HN 1.802 nan 8.310 nan 0.000 0.495 22 S N 0.583 116.290 115.700 0.012 0.000 2.615 22 S HA 0.474 4.917 4.470 -0.045 0.000 0.269 22 S C 0.661 175.298 174.600 0.061 0.000 1.161 22 S CA 0.001 58.219 58.200 0.031 0.000 0.817 22 S CB 0.853 64.074 63.200 0.035 0.000 1.131 22 S HN 0.364 nan 8.310 nan 0.000 0.467 23 S N 0.856 116.586 115.700 0.050 0.000 2.465 23 S HA -0.105 4.338 4.470 -0.045 0.000 0.241 23 S C 1.097 175.749 174.600 0.085 0.000 1.000 23 S CA 1.536 59.775 58.200 0.064 0.000 0.964 23 S CB -0.803 62.423 63.200 0.044 0.000 0.763 23 S HN 0.685 nan 8.310 nan 0.000 0.512 24 N N 0.076 118.823 118.700 0.078 0.000 2.336 24 N HA 0.159 4.872 4.740 -0.045 0.000 0.189 24 N C 0.874 176.423 175.510 0.065 0.000 1.113 24 N CA -0.065 53.023 53.050 0.064 0.000 0.858 24 N CB -0.497 38.009 38.487 0.031 0.000 0.970 24 N HN 0.590 nan 8.380 nan 0.000 0.471 25 Y N 0.417 120.706 120.300 -0.018 0.000 2.081 25 Y HA -0.358 4.171 4.550 -0.035 0.000 0.280 25 Y C 2.233 178.091 175.900 -0.071 0.000 1.163 25 Y CA 1.879 59.945 58.100 -0.057 0.000 1.135 25 Y CB -0.557 37.871 38.460 -0.054 0.000 0.970 25 Y HN 0.110 nan 8.280 nan 0.000 0.498 26 c N 0.803 119.454 118.600 0.084 0.000 2.429 26 c HA -0.187 4.356 4.570 -0.045 0.000 0.277 26 c C 2.516 176.561 174.090 -0.075 0.000 1.262 26 c CA 1.268 57.592 56.329 -0.008 0.000 1.733 26 c CB -1.416 41.183 42.510 0.149 0.000 2.010 26 c HN 0.646 nan 8.230 nan 0.000 0.483 27 N N 0.762 119.496 118.700 0.058 0.000 2.104 27 N HA -0.178 4.535 4.740 -0.045 0.000 0.190 27 N C 1.756 177.246 175.510 -0.033 0.000 1.024 27 N CA 1.530 54.638 53.050 0.097 0.000 0.853 27 N CB -0.619 37.923 38.487 0.092 0.000 1.008 27 N HN 0.593 nan 8.380 nan 0.000 0.424 28 Q N -0.061 119.665 119.800 -0.123 0.000 2.083 28 Q HA 0.097 4.410 4.340 -0.045 0.000 0.198 28 Q C 1.804 177.648 176.000 -0.260 0.000 0.969 28 Q CA 1.150 56.851 55.803 -0.171 0.000 0.838 28 Q CB -0.052 28.578 28.738 -0.180 0.000 0.900 28 Q HN 0.190 nan 8.270 nan 0.000 0.436 29 M N -0.780 118.549 119.600 -0.452 0.000 2.200 29 M HA -0.046 4.407 4.480 -0.045 0.000 0.265 29 M C 1.864 178.015 176.300 -0.248 0.000 1.066 29 M CA 1.091 56.068 55.300 -0.539 0.000 1.127 29 M CB -0.652 31.239 32.600 -1.182 0.000 1.379 29 M HN 0.332 nan 8.290 nan 0.000 0.420 30 M N -0.082 119.410 119.600 -0.180 0.000 2.159 30 M HA -0.189 4.264 4.480 -0.045 0.000 0.263 30 M C 2.095 178.359 176.300 -0.060 0.000 1.063 30 M CA 1.530 56.760 55.300 -0.116 0.000 1.110 30 M CB -1.234 31.162 32.600 -0.339 0.000 1.374 30 M HN 0.254 nan 8.290 nan 0.000 0.411 31 K N -0.370 119.997 120.400 -0.055 0.000 2.031 31 K HA -0.095 4.198 4.320 -0.045 0.000 0.205 31 K C 2.287 178.858 176.600 -0.048 0.000 1.049 31 K CA 1.597 57.867 56.287 -0.030 0.000 0.939 31 K CB -0.083 32.401 32.500 -0.027 0.000 0.717 31 K HN 0.127 nan 8.250 nan 0.000 0.438 32 S N 0.159 115.808 115.700 -0.084 0.000 2.423 32 S HA -0.022 4.421 4.470 -0.045 0.000 0.231 32 S C 1.562 176.123 174.600 -0.064 0.000 1.014 32 S CA 0.735 58.886 58.200 -0.081 0.000 0.965 32 S CB -0.079 63.049 63.200 -0.120 0.000 0.785 32 S HN 0.250 nan 8.310 nan 0.000 0.495 33 R N 1.258 121.722 120.500 -0.060 0.000 2.320 33 R HA 0.223 4.536 4.340 -0.045 0.000 0.211 33 R C 0.507 176.790 176.300 -0.028 0.000 0.931 33 R CA 0.173 56.253 56.100 -0.034 0.000 1.071 33 R CB -1.208 29.094 30.300 0.003 0.000 1.025 33 R HN 0.480 nan 8.270 nan 0.000 0.495 34 N N 0.224 118.911 118.700 -0.023 0.000 2.776 34 N HA -0.167 4.546 4.740 -0.045 0.000 0.249 34 N C 0.119 175.626 175.510 -0.005 0.000 1.111 34 N CA 0.391 53.436 53.050 -0.008 0.000 0.711 34 N CB -1.360 37.123 38.487 -0.007 0.000 1.065 34 N HN 0.280 nan 8.380 nan 0.000 0.556 35 L N -1.135 120.080 121.223 -0.014 0.000 2.558 35 L HA 0.128 4.441 4.340 -0.045 0.000 0.225 35 L C 1.654 178.543 176.870 0.033 0.000 1.128 35 L CA 1.359 56.185 54.840 -0.022 0.000 0.868 35 L CB -0.050 41.961 42.059 -0.081 0.000 1.006 35 L HN 0.452 nan 8.230 nan 0.000 0.454 36 T N -4.887 109.710 114.554 0.072 0.000 3.182 36 T HA 0.066 4.388 4.350 -0.045 0.000 0.277 36 T C 1.405 176.230 174.700 0.208 0.000 1.013 36 T CA -0.412 61.782 62.100 0.157 0.000 0.900 36 T CB 0.288 69.260 68.868 0.175 0.000 1.098 36 T HN 0.121 nan 8.240 nan 0.000 0.543 37 K N 1.465 121.946 120.400 0.136 0.000 2.025 37 K HA -0.120 4.172 4.320 -0.045 0.000 0.207 37 K C 1.055 177.795 176.600 0.233 0.000 1.049 37 K CA 1.810 58.185 56.287 0.148 0.000 0.933 37 K CB -0.014 32.531 32.500 0.075 0.000 0.714 37 K HN 0.225 nan 8.250 nan 0.000 0.438 38 D N 0.111 120.592 120.400 0.135 0.000 2.388 38 D HA 0.031 4.644 4.640 -0.045 0.000 0.208 38 D C 0.246 176.394 176.300 -0.254 0.000 1.035 38 D CA 0.384 54.387 54.000 0.006 0.000 0.875 38 D CB 0.545 41.331 40.800 -0.023 0.000 0.984 38 D HN 0.358 nan 8.370 nan 0.000 0.508 39 R N -1.274 119.146 120.500 -0.134 0.000 2.728 39 R HA 0.401 4.714 4.340 -0.045 0.000 0.274 39 R C -1.442 174.919 176.300 0.100 0.000 1.032 39 R CA -0.743 55.218 56.100 -0.231 0.000 0.866 39 R CB 0.299 30.488 30.300 -0.186 0.000 1.263 39 R HN -0.195 nan 8.270 nan 0.000 0.475 40 c N 1.992 120.685 118.600 0.154 0.000 2.555 40 c HA 0.267 4.810 4.570 -0.045 0.000 0.385 40 c C 0.393 174.577 174.090 0.157 0.000 1.296 40 c CA -0.339 56.114 56.329 0.207 0.000 1.757 40 c CB -0.498 42.103 42.510 0.152 0.000 2.445 40 c HN 0.549 nan 8.230 nan 0.000 0.571 41 K N 4.874 125.389 120.400 0.190 0.000 2.401 41 K HA 0.100 4.392 4.320 -0.045 0.000 0.278 41 K C -1.230 175.499 176.600 0.215 0.000 1.018 41 K CA -0.626 55.744 56.287 0.137 0.000 0.981 41 K CB 0.888 33.428 32.500 0.066 0.000 0.933 41 K HN 0.494 nan 8.250 nan 0.000 0.477 42 P HA -0.075 nan 4.420 nan 0.000 0.220 42 P C 0.136 177.551 177.300 0.192 0.000 1.152 42 P CA 0.695 63.881 63.100 0.144 0.000 0.812 42 P CB 0.430 32.176 31.700 0.077 0.000 0.792 43 V N -0.894 119.099 119.914 0.133 0.000 3.087 43 V HA 0.705 4.798 4.120 -0.045 0.000 0.306 43 V C -1.792 174.290 176.094 -0.021 0.000 1.187 43 V CA -0.705 61.645 62.300 0.084 0.000 0.999 43 V CB 2.429 34.291 31.823 0.065 0.000 1.049 43 V HN -0.021 nan 8.190 nan 0.000 0.431 44 N N 1.373 120.010 118.700 -0.106 0.000 2.823 44 N HA 0.680 5.393 4.740 -0.045 0.000 0.251 44 N C -1.567 173.744 175.510 -0.332 0.000 1.392 44 N CA -0.193 52.694 53.050 -0.272 0.000 0.864 44 N CB 2.728 40.945 38.487 -0.450 0.000 1.481 44 N HN 0.712 nan 8.380 nan 0.000 0.508 45 T N 1.412 115.648 114.554 -0.529 0.000 2.848 45 T HA 0.568 4.891 4.350 -0.045 0.000 0.285 45 T C -1.197 173.065 174.700 -0.730 0.000 0.995 45 T CA -0.238 61.509 62.100 -0.589 0.000 0.970 45 T CB 0.324 68.644 68.868 -0.914 0.000 0.976 45 T HN 0.251 nan 8.240 nan 0.000 0.441 46 F N 1.476 121.260 119.950 -0.278 0.000 2.450 46 F HA 0.648 5.144 4.527 -0.052 0.000 0.332 46 F C -0.002 175.541 175.800 -0.428 0.000 1.093 46 F CA -0.992 56.825 58.000 -0.305 0.000 1.003 46 F CB 1.583 40.472 39.000 -0.185 0.000 1.151 46 F HN 0.177 nan 8.300 nan 0.000 0.474 47 V N 2.946 122.736 119.914 -0.208 0.000 2.384 47 V HA 0.262 4.355 4.120 -0.045 0.000 0.287 47 V C -0.344 175.615 176.094 -0.225 0.000 1.020 47 V CA -0.835 61.364 62.300 -0.169 0.000 0.850 47 V CB 1.176 33.009 31.823 0.016 0.000 0.987 47 V HN 0.649 nan 8.190 nan 0.000 0.436 48 H N 4.167 123.276 119.070 0.065 0.000 2.483 48 H HA 0.514 5.035 4.556 -0.058 0.000 0.224 48 H C -0.289 175.062 175.328 0.038 0.000 1.690 48 H CA -0.180 55.890 56.048 0.038 0.000 1.217 48 H CB 0.412 30.167 29.762 -0.011 0.000 1.619 48 H HN 0.640 nan 8.280 nan 0.000 0.528 49 E N 0.618 120.887 120.200 0.115 0.000 2.446 49 E HA 0.187 4.510 4.350 -0.045 0.000 0.276 49 E C -0.117 176.533 176.600 0.083 0.000 0.969 49 E CA -0.776 55.680 56.400 0.093 0.000 0.800 49 E CB 1.985 31.737 29.700 0.086 0.000 1.341 49 E HN 0.358 nan 8.360 nan 0.000 0.460 50 S N 0.210 115.951 115.700 0.070 0.000 2.573 50 S HA 0.017 4.460 4.470 -0.045 0.000 0.277 50 S C 1.191 175.835 174.600 0.073 0.000 1.346 50 S CA -0.475 57.763 58.200 0.064 0.000 1.034 50 S CB 0.564 63.794 63.200 0.051 0.000 0.879 50 S HN 0.546 nan 8.310 nan 0.000 0.528 51 L N 2.896 124.163 121.223 0.074 0.000 2.042 51 L HA 0.022 4.335 4.340 -0.045 0.000 0.210 51 L C 2.602 179.508 176.870 0.061 0.000 1.076 51 L CA 2.428 57.319 54.840 0.085 0.000 0.749 51 L CB -1.544 40.564 42.059 0.080 0.000 0.893 51 L HN 0.965 nan 8.230 nan 0.000 0.432 52 A N -0.948 121.899 122.820 0.045 0.000 1.933 52 A HA -0.218 4.075 4.320 -0.045 0.000 0.218 52 A C 1.990 179.590 177.584 0.026 0.000 1.175 52 A CA 1.880 53.935 52.037 0.029 0.000 0.628 52 A CB -0.778 18.238 19.000 0.027 0.000 0.814 52 A HN 0.533 nan 8.150 nan 0.000 0.444 53 D N -0.407 120.016 120.400 0.038 0.000 2.144 53 D HA -0.075 4.538 4.640 -0.045 0.000 0.200 53 D C 2.043 178.363 176.300 0.034 0.000 0.978 53 D CA 1.305 55.328 54.000 0.038 0.000 0.833 53 D CB -0.254 40.575 40.800 0.048 0.000 0.961 53 D HN 0.248 nan 8.370 nan 0.000 0.470 54 V N 0.808 120.753 119.914 0.053 0.000 2.379 54 V HA -0.206 3.887 4.120 -0.045 0.000 0.245 54 V C 2.403 178.485 176.094 -0.019 0.000 1.044 54 V CA 1.364 63.699 62.300 0.058 0.000 1.036 54 V CB -0.499 31.418 31.823 0.158 0.000 0.664 54 V HN 0.155 nan 8.190 nan 0.000 0.453 55 Q N 0.162 119.945 119.800 -0.027 0.000 2.181 55 Q HA -0.168 4.145 4.340 -0.045 0.000 0.205 55 Q C 2.319 178.257 176.000 -0.103 0.000 0.980 55 Q CA 1.685 57.435 55.803 -0.088 0.000 0.862 55 Q CB -0.427 28.279 28.738 -0.053 0.000 0.905 55 Q HN 0.671 nan 8.270 nan 0.000 0.429 56 A N 0.303 123.087 122.820 -0.061 0.000 2.125 56 A HA -0.096 4.197 4.320 -0.045 0.000 0.219 56 A C 2.199 179.717 177.584 -0.109 0.000 1.156 56 A CA 0.838 52.838 52.037 -0.062 0.000 0.671 56 A CB -0.384 18.606 19.000 -0.017 0.000 0.794 56 A HN 0.214 nan 8.150 nan 0.000 0.459 57 V N -0.894 118.945 119.914 -0.124 0.000 2.594 57 V HA -0.305 3.788 4.120 -0.045 0.000 0.253 57 V C 2.294 178.236 176.094 -0.253 0.000 1.069 57 V CA 1.798 64.004 62.300 -0.158 0.000 1.082 57 V CB -1.167 30.593 31.823 -0.105 0.000 0.680 57 V HN 0.718 nan 8.190 nan 0.000 0.469 58 c N -0.027 118.361 118.600 -0.353 0.000 2.466 58 c HA -0.029 4.514 4.570 -0.045 0.000 0.283 58 c C 2.359 176.052 174.090 -0.661 0.000 1.472 58 c CA 0.961 56.883 56.329 -0.678 0.000 1.765 58 c CB -1.407 40.771 42.510 -0.553 0.000 1.724 58 c HN 0.561 nan 8.230 nan 0.000 0.560 59 S N -0.502 115.001 115.700 -0.328 0.000 2.593 59 S HA 0.118 4.561 4.470 -0.045 0.000 0.236 59 S C 0.760 175.301 174.600 -0.098 0.000 0.991 59 S CA -0.130 57.969 58.200 -0.168 0.000 0.963 59 S CB 0.217 63.377 63.200 -0.067 0.000 0.865 59 S HN 0.697 nan 8.310 nan 0.000 0.488 60 Q N 1.342 121.035 119.800 -0.179 0.000 3.042 60 Q HA 0.356 4.669 4.340 -0.045 0.000 0.201 60 Q C 0.029 175.944 176.000 -0.142 0.000 1.156 60 Q CA -0.695 54.859 55.803 -0.415 0.000 0.440 60 Q CB 0.324 28.549 28.738 -0.855 0.000 5.406 60 Q HN 0.059 nan 8.270 nan 0.000 0.316 61 K N 2.139 122.378 120.400 -0.269 0.000 2.316 61 K HA 0.065 4.358 4.320 -0.045 0.000 0.289 61 K C -0.570 176.039 176.600 0.015 0.000 1.070 61 K CA 0.033 56.324 56.287 0.006 0.000 0.928 61 K CB 0.233 32.743 32.500 0.017 0.000 1.039 61 K HN 0.394 nan 8.250 nan 0.000 0.480 62 N N 3.787 122.480 118.700 -0.012 0.000 2.475 62 N HA 0.114 4.827 4.740 -0.045 0.000 0.267 62 N C -0.783 174.587 175.510 -0.235 0.000 1.169 62 N CA -0.407 52.448 53.050 -0.325 0.000 0.947 62 N CB 0.743 39.100 38.487 -0.217 0.000 1.061 62 N HN 0.373 nan 8.380 nan 0.000 0.466 63 V N 0.264 119.998 119.914 -0.300 0.000 3.159 63 V HA 0.774 4.867 4.120 -0.045 0.000 0.308 63 V C -0.223 175.761 176.094 -0.184 0.000 1.190 63 V CA -1.225 60.965 62.300 -0.183 0.000 1.037 63 V CB 0.984 32.724 31.823 -0.138 0.000 1.060 63 V HN 0.707 nan 8.190 nan 0.000 0.437 64 A N 1.127 123.874 122.820 -0.120 0.000 2.477 64 A HA 0.523 4.816 4.320 -0.045 0.000 0.246 64 A C 0.523 178.055 177.584 -0.087 0.000 1.078 64 A CA 0.020 51.999 52.037 -0.096 0.000 0.770 64 A CB -0.149 18.811 19.000 -0.066 0.000 1.011 64 A HN 1.204 nan 8.150 nan 0.000 0.494 65 c N 1.582 120.137 118.600 -0.075 0.000 2.649 65 c HA 0.137 4.680 4.570 -0.045 0.000 0.377 65 c C 2.173 176.247 174.090 -0.026 0.000 1.321 65 c CA -0.294 56.009 56.329 -0.044 0.000 2.368 65 c CB 0.121 42.618 42.510 -0.022 0.000 2.597 65 c HN 1.038 nan 8.230 nan 0.000 0.678 66 K N 1.555 121.954 120.400 -0.002 0.000 2.152 66 K HA -0.164 4.129 4.320 -0.045 0.000 0.206 66 K C 1.366 177.966 176.600 -0.001 0.000 1.048 66 K CA 1.879 58.168 56.287 0.004 0.000 0.933 66 K CB -0.165 32.351 32.500 0.027 0.000 0.721 66 K HN 0.732 nan 8.250 nan 0.000 0.447 67 N N -0.470 118.226 118.700 -0.007 0.000 2.383 67 N HA 0.002 4.715 4.740 -0.045 0.000 0.192 67 N C 0.923 176.418 175.510 -0.025 0.000 1.141 67 N CA 0.965 54.005 53.050 -0.016 0.000 0.851 67 N CB 0.723 39.193 38.487 -0.028 0.000 0.976 67 N HN 0.266 nan 8.380 nan 0.000 0.465 68 G N -0.502 108.281 108.800 -0.029 0.000 2.213 68 G HA2 -0.291 3.641 3.960 -0.045 0.000 0.236 68 G HA3 -0.291 3.641 3.960 -0.045 0.000 0.236 68 G C -0.146 174.731 174.900 -0.039 0.000 0.991 68 G CA 0.083 45.164 45.100 -0.032 0.000 0.629 68 G HN 0.495 nan 8.290 nan 0.000 0.517 69 Q N 0.295 120.068 119.800 -0.045 0.000 2.474 69 Q HA 0.441 4.753 4.340 -0.045 0.000 0.256 69 Q C 1.408 177.371 176.000 -0.061 0.000 1.048 69 Q CA 1.006 56.780 55.803 -0.048 0.000 0.922 69 Q CB 0.425 29.130 28.738 -0.055 0.000 1.288 69 Q HN 0.503 nan 8.270 nan 0.000 0.484 70 T N -2.690 111.830 114.554 -0.058 0.000 3.182 70 T HA 0.068 4.391 4.350 -0.045 0.000 0.277 70 T C 0.331 174.964 174.700 -0.112 0.000 1.013 70 T CA -0.464 61.583 62.100 -0.087 0.000 0.900 70 T CB -0.099 68.728 68.868 -0.068 0.000 1.098 70 T HN 0.610 nan 8.240 nan 0.000 0.543 71 N N 0.737 119.394 118.700 -0.071 0.000 2.320 71 N HA 0.139 4.852 4.740 -0.045 0.000 0.237 71 N C -0.315 175.142 175.510 -0.088 0.000 1.129 71 N CA -0.443 52.603 53.050 -0.007 0.000 0.854 71 N CB -0.795 37.762 38.487 0.117 0.000 1.083 71 N HN 0.337 nan 8.380 nan 0.000 0.504 72 c N 0.319 118.751 118.600 -0.278 0.000 2.364 72 c HA 0.607 5.150 4.570 -0.045 0.000 0.356 72 c C -0.535 173.190 174.090 -0.608 0.000 1.201 72 c CA -0.567 55.607 56.329 -0.258 0.000 2.227 72 c CB -0.453 41.966 42.510 -0.152 0.000 2.387 72 c HN 0.390 nan 8.230 nan 0.000 0.546 73 Y N 0.218 120.453 120.300 -0.108 0.000 2.470 73 Y HA 0.466 4.986 4.550 -0.049 0.000 0.341 73 Y C -0.106 175.701 175.900 -0.154 0.000 1.021 73 Y CA -0.445 57.580 58.100 -0.125 0.000 1.025 73 Y CB 1.224 39.602 38.460 -0.135 0.000 1.266 73 Y HN 0.652 nan 8.280 nan 0.000 0.448 74 Q N 2.138 121.914 119.800 -0.040 0.000 2.282 74 Q HA 0.538 4.851 4.340 -0.045 0.000 0.260 74 Q C -0.540 175.401 176.000 -0.098 0.000 0.964 74 Q CA -0.858 54.903 55.803 -0.070 0.000 0.880 74 Q CB 1.342 30.029 28.738 -0.084 0.000 1.286 74 Q HN 0.799 nan 8.270 nan 0.000 0.445 75 S N 2.846 118.532 115.700 -0.022 0.000 2.562 75 S HA 0.060 4.503 4.470 -0.045 0.000 0.281 75 S C 0.383 175.066 174.600 0.138 0.000 1.333 75 S CA -0.340 57.859 58.200 -0.002 0.000 1.052 75 S CB 0.357 63.602 63.200 0.076 0.000 0.884 75 S HN 0.663 nan 8.310 nan 0.000 0.506 76 Y N 1.817 122.203 120.300 0.143 0.000 2.293 76 Y HA 0.098 4.615 4.550 -0.054 0.000 0.291 76 Y C 1.519 177.561 175.900 0.236 0.000 1.137 76 Y CA 0.273 58.461 58.100 0.146 0.000 1.202 76 Y CB -0.562 37.949 38.460 0.086 0.000 0.990 76 Y HN 0.573 nan 8.280 nan 0.000 0.537 77 S N -0.799 115.089 115.700 0.314 0.000 2.621 77 S HA 0.410 4.853 4.470 -0.045 0.000 0.302 77 S C 0.114 174.650 174.600 -0.108 0.000 1.093 77 S CA -0.798 57.480 58.200 0.129 0.000 1.017 77 S CB 1.511 64.765 63.200 0.090 0.000 1.077 77 S HN 0.263 nan 8.310 nan 0.000 0.517 78 T N 0.015 114.371 114.554 -0.331 0.000 2.868 78 T HA 0.615 4.938 4.350 -0.045 0.000 0.292 78 T C -0.195 174.438 174.700 -0.112 0.000 1.028 78 T CA -0.443 61.436 62.100 -0.368 0.000 1.059 78 T CB 0.051 68.718 68.868 -0.335 0.000 0.991 78 T HN 0.481 nan 8.240 nan 0.000 0.531 79 M N 1.507 121.073 119.600 -0.055 0.000 2.572 79 M HA 0.380 4.833 4.480 -0.045 0.000 0.299 79 M C 0.040 176.364 176.300 0.040 0.000 1.205 79 M CA -0.906 54.404 55.300 0.018 0.000 0.876 79 M CB 2.636 35.271 32.600 0.059 0.000 1.728 79 M HN 0.747 nan 8.290 nan 0.000 0.458 80 S N 3.148 118.889 115.700 0.069 0.000 2.481 80 S HA 0.579 5.022 4.470 -0.045 0.000 0.276 80 S C -0.653 174.054 174.600 0.180 0.000 1.247 80 S CA -0.607 57.656 58.200 0.106 0.000 1.053 80 S CB -0.323 62.939 63.200 0.104 0.000 0.925 80 S HN 0.541 nan 8.310 nan 0.000 0.491 81 I N 1.871 122.538 120.570 0.163 0.000 2.934 81 I HA 0.707 4.850 4.170 -0.045 0.000 0.306 81 I C -0.805 175.406 176.117 0.157 0.000 1.110 81 I CA -0.756 60.619 61.300 0.125 0.000 1.019 81 I CB 2.494 40.532 38.000 0.063 0.000 1.227 81 I HN 0.316 nan 8.210 nan 0.000 0.434 82 T N 2.077 116.709 114.554 0.131 0.000 2.812 82 T HA 0.367 4.690 4.350 -0.045 0.000 0.282 82 T C -1.038 173.729 174.700 0.111 0.000 0.990 82 T CA -0.375 61.818 62.100 0.154 0.000 0.960 82 T CB 1.110 70.125 68.868 0.244 0.000 0.948 82 T HN 0.511 nan 8.240 nan 0.000 0.438 83 D N 1.787 122.236 120.400 0.083 0.000 2.210 83 D HA 0.414 5.027 4.640 -0.045 0.000 0.249 83 D C -0.502 175.861 176.300 0.105 0.000 1.078 83 D CA -0.228 53.806 54.000 0.056 0.000 0.875 83 D CB 1.186 42.015 40.800 0.048 0.000 1.175 83 D HN 0.485 nan 8.370 nan 0.000 0.440 84 c N 2.679 121.329 118.600 0.083 0.000 2.369 84 c HA 0.604 5.147 4.570 -0.045 0.000 0.322 84 c C 0.331 174.532 174.090 0.186 0.000 1.258 84 c CA -0.828 55.579 56.329 0.131 0.000 1.487 84 c CB 0.700 43.217 42.510 0.012 0.000 2.165 84 c HN 0.539 nan 8.230 nan 0.000 0.483 85 R N 1.882 122.549 120.500 0.278 0.000 2.628 85 R HA 0.383 4.696 4.340 -0.045 0.000 0.288 85 R C -0.516 175.921 176.300 0.229 0.000 0.980 85 R CA -0.341 55.903 56.100 0.239 0.000 0.891 85 R CB 1.227 31.602 30.300 0.125 0.000 1.188 85 R HN 0.886 nan 8.270 nan 0.000 0.450 86 E N 1.962 122.226 120.200 0.107 0.000 2.414 86 E HA 0.008 4.331 4.350 -0.045 0.000 0.263 86 E C -0.403 176.127 176.600 -0.115 0.000 1.000 86 E CA 0.131 56.403 56.400 -0.214 0.000 0.914 86 E CB 0.771 30.366 29.700 -0.176 0.000 0.948 86 E HN 0.636 nan 8.360 nan 0.000 0.444 87 T N 0.519 114.977 114.554 -0.161 0.000 2.862 87 T HA 0.357 4.679 4.350 -0.045 0.000 0.276 87 T C 1.242 175.897 174.700 -0.075 0.000 0.974 87 T CA -0.335 61.717 62.100 -0.080 0.000 0.966 87 T CB 1.538 70.370 68.868 -0.060 0.000 1.072 87 T HN 0.463 nan 8.240 nan 0.000 0.538 88 G N 0.072 108.848 108.800 -0.042 0.000 2.509 88 G HA2 -0.098 3.834 3.960 -0.045 0.000 0.218 88 G HA3 -0.098 3.834 3.960 -0.045 0.000 0.218 88 G C 1.478 176.356 174.900 -0.036 0.000 1.124 88 G CA 0.700 45.780 45.100 -0.032 0.000 0.776 88 G HN 0.943 nan 8.290 nan 0.000 0.547 89 S N -0.599 115.074 115.700 -0.044 0.000 2.575 89 S HA 0.271 4.713 4.470 -0.045 0.000 0.215 89 S C 1.100 175.667 174.600 -0.056 0.000 0.966 89 S CA 0.240 58.416 58.200 -0.041 0.000 0.911 89 S CB 0.159 63.339 63.200 -0.032 0.000 0.780 89 S HN 0.159 nan 8.310 nan 0.000 0.514 90 S N 1.984 117.632 115.700 -0.087 0.000 2.533 90 S HA 0.330 4.772 4.470 -0.045 0.000 0.282 90 S C -0.424 174.144 174.600 -0.053 0.000 1.304 90 S CA -0.280 57.855 58.200 -0.110 0.000 1.063 90 S CB 0.223 63.302 63.200 -0.200 0.000 0.881 90 S HN 0.570 nan 8.310 nan 0.000 0.493 91 K N 4.326 124.710 120.400 -0.028 0.000 2.656 91 K HA 0.134 4.427 4.320 -0.045 0.000 0.253 91 K C -1.515 175.113 176.600 0.046 0.000 1.002 91 K CA -0.686 55.613 56.287 0.019 0.000 0.880 91 K CB 0.765 33.269 32.500 0.006 0.000 1.232 91 K HN 0.724 nan 8.250 nan 0.000 0.456 92 Y N 5.959 126.246 120.300 -0.023 0.000 2.811 92 Y HA -0.008 4.514 4.550 -0.046 0.000 0.334 92 Y C -1.422 174.474 175.900 -0.007 0.000 1.247 92 Y CA -0.356 57.739 58.100 -0.009 0.000 1.526 92 Y CB 0.863 39.322 38.460 -0.002 0.000 1.284 92 Y HN 0.532 nan 8.280 nan 0.000 0.586 93 P HA 0.060 nan 4.420 nan 0.000 0.255 93 P C -0.978 176.097 177.300 -0.374 0.000 1.248 93 P CA 0.450 62.959 63.100 -0.987 0.000 0.807 93 P CB 0.100 31.275 31.700 -0.875 0.000 1.150 94 N N 0.261 118.846 118.700 -0.192 0.000 3.298 94 N HA 0.138 4.851 4.740 -0.045 0.000 0.292 94 N C -0.338 175.136 175.510 -0.060 0.000 1.271 94 N CA -0.393 52.598 53.050 -0.098 0.000 1.184 94 N CB -0.325 38.117 38.487 -0.075 0.000 1.452 94 N HN 0.086 nan 8.380 nan 0.000 0.534 95 c N 1.529 120.111 118.600 -0.030 0.000 2.648 95 c HA 0.528 5.071 4.570 -0.045 0.000 0.419 95 c C 1.018 175.047 174.090 -0.101 0.000 1.352 95 c CA -0.756 55.553 56.329 -0.033 0.000 1.816 95 c CB -1.264 41.323 42.510 0.127 0.000 2.598 95 c HN 0.573 nan 8.230 nan 0.000 0.598 96 A N 3.157 125.773 122.820 -0.341 0.000 2.393 96 A HA 0.851 5.144 4.320 -0.045 0.000 0.306 96 A C -1.446 175.793 177.584 -0.575 0.000 1.050 96 A CA -0.399 51.481 52.037 -0.261 0.000 0.724 96 A CB 0.860 19.779 19.000 -0.134 0.000 1.248 96 A HN 0.791 nan 8.150 nan 0.000 0.424 97 Y N 0.367 120.684 120.300 0.028 0.000 2.524 97 Y HA 0.528 5.051 4.550 -0.045 0.000 0.347 97 Y C 0.149 176.076 175.900 0.044 0.000 1.005 97 Y CA -0.690 57.434 58.100 0.040 0.000 1.025 97 Y CB 2.298 40.791 38.460 0.055 0.000 1.275 97 Y HN 0.705 nan 8.280 nan 0.000 0.460 98 K N 1.312 121.825 120.400 0.188 0.000 2.201 98 K HA 0.444 4.737 4.320 -0.045 0.000 0.278 98 K C -0.939 175.762 176.600 0.167 0.000 1.027 98 K CA -0.248 56.122 56.287 0.139 0.000 0.909 98 K CB 0.727 33.282 32.500 0.091 0.000 1.062 98 K HN 0.712 nan 8.250 nan 0.000 0.465 99 T N 3.102 117.742 114.554 0.143 0.000 2.767 99 T HA 0.253 4.575 4.350 -0.045 0.000 0.288 99 T C -0.811 173.945 174.700 0.093 0.000 0.963 99 T CA -0.335 61.852 62.100 0.144 0.000 1.019 99 T CB 1.318 70.279 68.868 0.156 0.000 0.923 99 T HN 0.525 nan 8.240 nan 0.000 0.468 100 T N 4.223 118.828 114.554 0.085 0.000 2.881 100 T HA 0.360 4.683 4.350 -0.045 0.000 0.290 100 T C -0.322 174.402 174.700 0.041 0.000 1.000 100 T CA -0.809 61.323 62.100 0.054 0.000 0.978 100 T CB 1.615 70.516 68.868 0.056 0.000 0.997 100 T HN 0.485 nan 8.240 nan 0.000 0.443 101 Q N 1.233 121.042 119.800 0.015 0.000 2.259 101 Q HA 0.758 5.070 4.340 -0.045 0.000 0.246 101 Q C -0.431 175.580 176.000 0.018 0.000 0.920 101 Q CA -0.711 55.092 55.803 0.000 0.000 0.895 101 Q CB 1.568 30.285 28.738 -0.034 0.000 1.220 101 Q HN 0.816 nan 8.270 nan 0.000 0.439 102 A N 2.185 125.022 122.820 0.028 0.000 2.602 102 A HA 0.636 4.929 4.320 -0.045 0.000 0.290 102 A C -1.572 176.031 177.584 0.032 0.000 1.114 102 A CA -0.747 51.309 52.037 0.032 0.000 0.683 102 A CB 1.726 20.753 19.000 0.045 0.000 1.281 102 A HN 0.738 nan 8.150 nan 0.000 0.416 103 N N 0.257 118.970 118.700 0.022 0.000 2.576 103 N HA 0.499 5.211 4.740 -0.045 0.000 0.269 103 N C -1.234 174.270 175.510 -0.010 0.000 1.058 103 N CA -0.305 52.749 53.050 0.006 0.000 0.860 103 N CB 0.740 39.222 38.487 -0.009 0.000 1.249 103 N HN 0.517 nan 8.380 nan 0.000 0.525 104 K N 1.091 121.485 120.400 -0.009 0.000 2.509 104 K HA 0.331 4.624 4.320 -0.045 0.000 0.266 104 K C -0.859 175.712 176.600 -0.049 0.000 0.987 104 K CA -0.763 55.523 56.287 -0.002 0.000 0.868 104 K CB 1.245 33.792 32.500 0.079 0.000 1.421 104 K HN 0.521 nan 8.250 nan 0.000 0.444 105 H N 1.403 120.502 119.070 0.049 0.000 2.707 105 H HA 0.223 4.801 4.556 0.038 0.000 0.359 105 H C 0.366 175.703 175.328 0.016 0.000 1.113 105 H CA 0.074 56.142 56.048 0.033 0.000 1.422 105 H CB 0.864 30.639 29.762 0.021 0.000 1.443 105 H HN 0.495 nan 8.280 nan 0.000 0.591 106 I N 0.141 120.772 120.570 0.102 0.000 2.607 106 I HA 0.516 4.659 4.170 -0.045 0.000 0.305 106 I C -0.582 175.443 176.117 -0.153 0.000 0.995 106 I CA -0.869 60.401 61.300 -0.050 0.000 1.148 106 I CB 1.523 39.527 38.000 0.008 0.000 1.323 106 I HN 0.324 nan 8.210 nan 0.000 0.461 107 I N 6.120 126.473 120.570 -0.362 0.000 2.447 107 I HA 0.491 4.634 4.170 -0.045 0.000 0.287 107 I C -0.487 175.369 176.117 -0.435 0.000 1.023 107 I CA -0.909 60.212 61.300 -0.298 0.000 1.083 107 I CB 1.953 39.822 38.000 -0.218 0.000 1.245 107 I HN 0.576 nan 8.210 nan 0.000 0.434 108 V N 2.605 122.369 119.914 -0.250 0.000 2.914 108 V HA 0.940 5.033 4.120 -0.045 0.000 0.314 108 V C -0.148 175.911 176.094 -0.060 0.000 1.084 108 V CA -0.732 61.443 62.300 -0.208 0.000 0.963 108 V CB 1.752 33.447 31.823 -0.214 0.000 1.025 108 V HN 0.742 nan 8.190 nan 0.000 0.432 109 A N 1.762 124.588 122.820 0.010 0.000 2.301 109 A HA 0.789 5.082 4.320 -0.045 0.000 0.312 109 A C -0.142 177.385 177.584 -0.096 0.000 1.182 109 A CA -0.343 51.715 52.037 0.034 0.000 0.826 109 A CB 0.595 19.655 19.000 0.100 0.000 1.134 109 A HN 1.177 nan 8.150 nan 0.000 0.501 110 c N 1.256 119.764 118.600 -0.153 0.000 2.561 110 c HA 0.843 5.385 4.570 -0.045 0.000 0.319 110 c C 0.068 173.882 174.090 -0.461 0.000 1.198 110 c CA -0.483 55.535 56.329 -0.518 0.000 1.665 110 c CB 0.939 42.808 42.510 -1.069 0.000 2.258 110 c HN 0.961 nan 8.230 nan 0.000 0.493 111 E N 0.126 120.088 120.200 -0.397 0.000 2.412 111 E HA 0.621 4.944 4.350 -0.045 0.000 0.279 111 E C -0.274 176.355 176.600 0.048 0.000 0.984 111 E CA -0.308 56.067 56.400 -0.042 0.000 0.788 111 E CB 2.351 32.050 29.700 -0.002 0.000 1.277 111 E HN 1.276 nan 8.360 nan 0.000 0.455 112 G N 1.709 110.626 108.800 0.195 0.000 2.655 112 G HA2 -0.186 3.747 3.960 -0.045 0.000 0.680 112 G HA3 -0.186 3.747 3.960 -0.045 0.000 0.680 112 G C -1.095 173.906 174.900 0.167 0.000 1.302 112 G CA -0.387 44.793 45.100 0.133 0.000 0.872 112 G HN 0.572 nan 8.290 nan 0.000 0.540 113 N N 0.886 119.638 118.700 0.086 0.000 2.549 113 N HA 0.502 5.215 4.740 -0.045 0.000 0.281 113 N C -2.232 173.302 175.510 0.041 0.000 1.084 113 N CA -1.126 51.961 53.050 0.061 0.000 0.862 113 N CB 1.419 39.923 38.487 0.029 0.000 1.333 113 N HN 0.569 nan 8.380 nan 0.000 0.523 114 P HA 0.057 nan 4.420 nan 0.000 0.269 114 P C -1.103 176.253 177.300 0.093 0.000 1.209 114 P CA 0.035 63.167 63.100 0.053 0.000 0.776 114 P CB 0.417 32.133 31.700 0.027 0.000 0.876 115 Y N 2.977 123.239 120.300 -0.065 0.000 2.539 115 Y HA 0.365 4.888 4.550 -0.044 0.000 0.352 115 Y C 0.096 175.924 175.900 -0.121 0.000 1.004 115 Y CA -0.502 57.545 58.100 -0.087 0.000 1.278 115 Y CB -0.026 38.371 38.460 -0.105 0.000 1.136 115 Y HN 0.229 nan 8.280 nan 0.000 0.528 116 V N 4.312 124.059 119.914 -0.280 0.000 3.102 116 V HA 0.756 4.849 4.120 -0.045 0.000 0.312 116 V C -2.966 172.875 176.094 -0.423 0.000 1.135 116 V CA -3.286 58.838 62.300 -0.293 0.000 1.022 116 V CB 1.990 33.717 31.823 -0.161 0.000 1.056 116 V HN 0.507 nan 8.190 nan 0.000 0.436 117 P HA 0.307 nan 4.420 nan 0.000 0.271 117 P C 0.443 177.355 177.300 -0.647 0.000 1.216 117 P CA 0.241 62.906 63.100 -0.726 0.000 0.771 117 P CB 1.133 32.085 31.700 -1.246 0.000 0.864 118 V N -0.305 119.403 119.914 -0.342 0.000 3.485 118 V HA 0.375 4.468 4.120 -0.045 0.000 0.280 118 V C 0.013 176.267 176.094 0.267 0.000 1.495 118 V CA 0.350 62.640 62.300 -0.017 0.000 1.018 118 V CB -0.804 31.021 31.823 0.004 0.000 0.818 118 V HN 0.596 nan 8.190 nan 0.000 0.436 119 H N -0.309 118.839 119.070 0.131 0.000 3.029 119 H HA 0.573 5.104 4.556 -0.042 0.000 0.358 119 H C -2.013 173.459 175.328 0.241 0.000 1.129 119 H CA -0.846 55.349 56.048 0.245 0.000 1.230 119 H CB 1.891 31.712 29.762 0.097 0.000 1.827 119 H HN 0.137 nan 8.280 nan 0.000 0.530 120 F N 4.704 124.366 119.950 -0.480 0.000 2.371 120 F HA 0.230 4.720 4.527 -0.061 0.000 0.363 120 F C 0.454 175.798 175.800 -0.760 0.000 1.122 120 F CA -0.215 57.452 58.000 -0.557 0.000 1.129 120 F CB 0.945 39.368 39.000 -0.961 0.000 1.173 120 F HN 0.793 nan 8.300 nan 0.000 0.489 121 D N 3.614 123.582 120.400 -0.720 0.000 2.197 121 D HA 0.358 4.971 4.640 -0.045 0.000 0.212 121 D C -0.266 175.916 176.300 -0.196 0.000 0.963 121 D CA 1.150 54.965 54.000 -0.308 0.000 0.864 121 D CB 0.459 41.212 40.800 -0.078 0.000 1.009 121 D HN 0.569 nan 8.370 nan 0.000 0.479 122 A N -1.318 121.266 122.820 -0.394 0.000 2.586 122 A HA 0.634 4.927 4.320 -0.045 0.000 0.291 122 A C -1.264 176.227 177.584 -0.154 0.000 1.062 122 A CA -0.656 51.309 52.037 -0.119 0.000 0.666 122 A CB 1.237 20.195 19.000 -0.069 0.000 1.281 122 A HN -0.041 nan 8.150 nan 0.000 0.421 123 S N -0.529 115.221 115.700 0.084 0.000 2.503 123 S HA 0.815 5.258 4.470 -0.045 0.000 0.301 123 S C -0.107 174.543 174.600 0.083 0.000 1.087 123 S CA -0.037 58.231 58.200 0.113 0.000 1.042 123 S CB 1.559 64.880 63.200 0.202 0.000 1.043 123 S HN 1.945 nan 8.310 nan 0.000 0.489 124 V N 0.000 119.973 119.914 0.098 0.000 2.409 124 V HA 0.000 4.093 4.120 -0.045 0.000 0.244 124 V CA 0.000 62.356 62.300 0.094 0.000 1.235 124 V CB 0.000 31.851 31.823 0.046 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556