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 3djq_1_B DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSPS SSSNYcNLMM CCRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKNGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF 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 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.294 56.287 0.011 0.000 0.838 1 K CB 0.000 32.507 32.500 0.011 0.000 1.064 2 E N 2.141 122.349 120.200 0.013 0.000 2.529 2 E HA 0.004 4.365 4.350 0.018 0.000 0.259 2 E C -0.155 176.457 176.600 0.021 0.000 0.966 2 E CA 0.257 56.666 56.400 0.015 0.000 0.937 2 E CB 0.561 30.268 29.700 0.013 0.000 0.923 2 E HN 0.526 nan 8.360 nan 0.000 0.468 3 S N 3.260 118.974 115.700 0.024 0.000 2.585 3 S HA 0.242 4.723 4.470 0.018 0.000 0.273 3 S C 1.143 175.769 174.600 0.043 0.000 1.339 3 S CA -0.207 58.010 58.200 0.028 0.000 1.028 3 S CB 1.717 64.932 63.200 0.025 0.000 0.906 3 S HN 0.637 nan 8.310 nan 0.000 0.528 4 A N 2.767 125.614 122.820 0.045 0.000 1.940 4 A HA 0.080 4.411 4.320 0.018 0.000 0.219 4 A C 2.406 180.051 177.584 0.101 0.000 1.176 4 A CA 1.925 54.002 52.037 0.067 0.000 0.631 4 A CB -1.661 17.369 19.000 0.049 0.000 0.814 4 A HN 1.388 nan 8.150 nan 0.000 0.446 5 A N -0.185 122.678 122.820 0.072 0.000 1.877 5 A HA 0.156 4.487 4.320 0.018 0.000 0.216 5 A C 2.526 180.192 177.584 0.136 0.000 1.186 5 A CA 2.155 54.245 52.037 0.088 0.000 0.620 5 A CB -1.062 17.961 19.000 0.038 0.000 0.822 5 A HN 1.095 nan 8.150 nan 0.000 0.443 6 A N -0.277 122.596 122.820 0.087 0.000 1.933 6 A HA -0.159 4.172 4.320 0.018 0.000 0.218 6 A C 2.127 179.754 177.584 0.072 0.000 1.175 6 A CA 2.010 54.090 52.037 0.070 0.000 0.628 6 A CB -0.454 18.568 19.000 0.037 0.000 0.814 6 A HN 0.578 nan 8.150 nan 0.000 0.444 7 K N -1.424 119.024 120.400 0.080 0.000 2.057 7 K HA -0.175 4.156 4.320 0.018 0.000 0.207 7 K C 1.794 178.444 176.600 0.083 0.000 1.049 7 K CA 1.710 58.033 56.287 0.060 0.000 0.931 7 K CB -0.354 32.186 32.500 0.066 0.000 0.714 7 K HN 0.399 nan 8.250 nan 0.000 0.440 8 F N 2.165 122.146 119.950 0.051 0.000 2.134 8 F HA -0.158 4.380 4.527 0.018 0.000 0.299 8 F C 1.843 177.693 175.800 0.083 0.000 1.097 8 F CA 1.726 59.800 58.000 0.124 0.000 1.264 8 F CB 0.012 39.080 39.000 0.114 0.000 1.001 8 F HN 0.144 nan 8.300 nan 0.000 0.479 9 E N -0.110 120.204 120.200 0.190 0.000 2.077 9 E HA -0.262 4.098 4.350 0.018 0.000 0.193 9 E C 2.327 178.885 176.600 -0.070 0.000 0.989 9 E CA 1.191 57.635 56.400 0.073 0.000 0.800 9 E CB -0.285 29.479 29.700 0.106 0.000 0.746 9 E HN 0.404 nan 8.360 nan 0.000 0.452 10 R N 1.005 121.461 120.500 -0.073 0.000 2.073 10 R HA -0.166 4.185 4.340 0.018 0.000 0.234 10 R C 2.121 178.293 176.300 -0.214 0.000 1.134 10 R CA 1.589 57.622 56.100 -0.113 0.000 0.952 10 R CB 0.058 30.310 30.300 -0.080 0.000 0.850 10 R HN 0.178 nan 8.270 nan 0.000 0.433 11 Q N -1.521 118.074 119.800 -0.342 0.000 2.269 11 Q HA -0.064 4.287 4.340 0.018 0.000 0.201 11 Q C 0.920 176.431 176.000 -0.815 0.000 0.946 11 Q CA 0.834 56.276 55.803 -0.602 0.000 0.877 11 Q CB 0.458 28.722 28.738 -0.789 0.000 0.963 11 Q HN 0.580 nan 8.270 nan 0.000 0.472 12 H N -2.116 116.687 119.070 -0.444 0.000 3.360 12 H HA 0.258 4.825 4.556 0.018 0.000 0.262 12 H C -0.019 175.086 175.328 -0.372 0.000 1.149 12 H CA 0.009 55.741 56.048 -0.527 0.000 1.181 12 H CB 0.967 30.116 29.762 -1.020 0.000 1.564 12 H HN 0.085 nan 8.280 nan 0.000 0.565 13 M N 1.329 120.819 119.600 -0.184 0.000 2.205 13 M HA 0.220 4.711 4.480 0.018 0.000 0.344 13 M C -0.528 175.747 176.300 -0.042 0.000 1.085 13 M CA -0.284 54.982 55.300 -0.056 0.000 1.001 13 M CB 1.767 34.378 32.600 0.017 0.000 1.626 13 M HN -0.045 nan 8.290 nan 0.000 0.442 14 D N 1.035 121.424 120.400 -0.018 0.000 2.621 14 D HA 0.321 4.972 4.640 0.018 0.000 0.274 14 D C 0.270 176.571 176.300 0.001 0.000 1.215 14 D CA 0.031 54.022 54.000 -0.015 0.000 0.810 14 D CB 0.739 41.524 40.800 -0.024 0.000 1.248 14 D HN 0.420 nan 8.370 nan 0.000 0.517 15 S N -0.369 115.336 115.700 0.009 0.000 2.406 15 S HA 0.015 4.496 4.470 0.018 0.000 0.228 15 S C 1.881 176.487 174.600 0.010 0.000 1.020 15 S CA 0.906 59.115 58.200 0.015 0.000 0.965 15 S CB 0.310 63.523 63.200 0.022 0.000 0.798 15 S HN 0.523 nan 8.310 nan 0.000 0.488 16 G N 1.237 110.041 108.800 0.006 0.000 3.042 16 G HA2 0.162 4.132 3.960 0.018 0.000 0.212 16 G HA3 0.162 4.132 3.960 0.018 0.000 0.212 16 G C 0.319 175.223 174.900 0.006 0.000 1.166 16 G CA -0.199 44.904 45.100 0.006 0.000 0.767 16 G HN 0.335 nan 8.290 nan 0.000 0.546 17 N N -0.799 117.903 118.700 0.004 0.000 2.902 17 N HA 0.521 5.272 4.740 0.018 0.000 0.268 17 N C -1.155 174.356 175.510 0.002 0.000 1.450 17 N CA -0.306 52.746 53.050 0.004 0.000 0.819 17 N CB 1.952 40.440 38.487 0.002 0.000 1.540 17 N HN 0.171 nan 8.380 nan 0.000 0.545 18 S N -1.432 114.270 115.700 0.003 0.000 2.607 18 S HA 0.522 5.003 4.470 0.018 0.000 0.273 18 S C -2.515 172.085 174.600 -0.000 0.000 1.148 18 S CA -0.957 57.243 58.200 0.001 0.000 0.833 18 S CB 2.257 65.458 63.200 0.002 0.000 1.130 18 S HN 0.160 nan 8.310 nan 0.000 0.470 19 P HA -0.074 nan 4.420 nan 0.000 0.218 19 P C 1.305 178.605 177.300 -0.000 0.000 1.146 19 P CA 1.614 64.711 63.100 -0.004 0.000 0.813 19 P CB -0.141 31.555 31.700 -0.006 0.000 0.778 20 S N -2.487 113.213 115.700 0.000 0.000 2.603 20 S HA 0.054 4.535 4.470 0.018 0.000 0.220 20 S C 0.970 175.573 174.600 0.005 0.000 0.967 20 S CA -0.077 58.123 58.200 0.000 0.000 0.920 20 S CB -0.887 62.313 63.200 -0.001 0.000 0.773 20 S HN -0.069 nan 8.310 nan 0.000 0.529 21 S N 2.630 118.336 115.700 0.009 0.000 4.139 21 S HA 0.251 4.732 4.470 0.018 0.000 0.215 21 S C 1.011 175.627 174.600 0.027 0.000 1.390 21 S CA -0.422 57.788 58.200 0.017 0.000 0.885 21 S CB -0.002 63.209 63.200 0.017 0.000 1.560 21 S HN 0.474 nan 8.310 nan 0.000 0.449 22 S N 2.073 117.786 115.700 0.023 0.000 2.419 22 S HA -0.108 4.373 4.470 0.018 0.000 0.235 22 S C 2.024 176.659 174.600 0.059 0.000 1.019 22 S CA 0.991 59.208 58.200 0.029 0.000 0.982 22 S CB -0.120 63.079 63.200 -0.001 0.000 0.789 22 S HN 0.690 nan 8.310 nan 0.000 0.490 23 S N 1.917 117.649 115.700 0.052 0.000 2.500 23 S HA -0.041 4.440 4.470 0.018 0.000 0.239 23 S C 1.469 176.126 174.600 0.096 0.000 0.989 23 S CA 0.626 58.869 58.200 0.071 0.000 0.951 23 S CB -0.342 62.889 63.200 0.053 0.000 0.759 23 S HN 0.489 nan 8.310 nan 0.000 0.523 24 N N 0.580 119.330 118.700 0.084 0.000 2.398 24 N HA 0.022 4.773 4.740 0.018 0.000 0.188 24 N C 1.089 176.640 175.510 0.067 0.000 1.122 24 N CA -0.016 53.075 53.050 0.068 0.000 0.866 24 N CB -0.340 38.169 38.487 0.036 0.000 0.970 24 N HN 0.480 nan 8.380 nan 0.000 0.462 25 Y N 0.372 120.660 120.300 -0.019 0.000 2.069 25 Y HA -0.366 4.196 4.550 0.019 0.000 0.278 25 Y C 2.207 178.065 175.900 -0.069 0.000 1.175 25 Y CA 1.993 60.059 58.100 -0.057 0.000 1.134 25 Y CB -0.694 37.728 38.460 -0.062 0.000 0.965 25 Y HN 0.149 nan 8.280 nan 0.000 0.498 26 c N 0.903 119.516 118.600 0.023 0.000 2.425 26 c HA -0.175 4.406 4.570 0.018 0.000 0.277 26 c C 2.519 176.511 174.090 -0.163 0.000 1.280 26 c CA 1.146 57.416 56.329 -0.098 0.000 1.744 26 c CB -1.426 41.141 42.510 0.096 0.000 1.989 26 c HN 0.649 nan 8.230 nan 0.000 0.491 27 N N 1.210 119.918 118.700 0.013 0.000 2.061 27 N HA -0.096 4.655 4.740 0.018 0.000 0.193 27 N C 1.607 177.086 175.510 -0.052 0.000 1.030 27 N CA 1.347 54.441 53.050 0.074 0.000 0.856 27 N CB -0.518 38.022 38.487 0.089 0.000 1.023 27 N HN 0.511 nan 8.380 nan 0.000 0.424 28 L N -0.466 120.672 121.223 -0.142 0.000 2.131 28 L HA -0.002 4.349 4.340 0.018 0.000 0.206 28 L C 2.248 178.954 176.870 -0.272 0.000 1.087 28 L CA 0.630 55.363 54.840 -0.178 0.000 0.767 28 L CB -0.237 41.717 42.059 -0.175 0.000 0.917 28 L HN 0.109 nan 8.230 nan 0.000 0.441 29 M N -0.533 118.778 119.600 -0.481 0.000 2.200 29 M HA -0.109 4.382 4.480 0.018 0.000 0.265 29 M C 2.205 178.333 176.300 -0.286 0.000 1.066 29 M CA 1.690 56.629 55.300 -0.601 0.000 1.127 29 M CB -0.169 31.657 32.600 -1.290 0.000 1.379 29 M HN 0.059 nan 8.290 nan 0.000 0.420 30 M N -1.117 118.355 119.600 -0.212 0.000 2.159 30 M HA -0.216 4.275 4.480 0.018 0.000 0.263 30 M C 2.578 178.853 176.300 -0.042 0.000 1.063 30 M CA 1.388 56.619 55.300 -0.116 0.000 1.110 30 M CB -2.028 30.316 32.600 -0.427 0.000 1.374 30 M HN 0.565 nan 8.290 nan 0.000 0.411 31 C N -0.077 119.191 119.300 -0.052 0.000 2.462 31 C HA -0.172 4.299 4.460 0.018 0.000 0.278 31 C C 3.257 178.226 174.990 -0.035 0.000 1.253 31 C CA 1.303 60.309 59.018 -0.019 0.000 1.713 31 C CB -1.232 26.493 27.740 -0.026 0.000 2.049 31 C HN 0.738 nan 8.230 nan 0.000 0.477 32 C N 1.994 121.246 119.300 -0.080 0.000 2.413 32 C HA -0.025 4.446 4.460 0.018 0.000 0.276 32 C C 2.563 177.530 174.990 -0.037 0.000 1.248 32 C CA 1.122 60.094 59.018 -0.076 0.000 1.742 32 C CB -1.478 26.184 27.740 -0.130 0.000 2.017 32 C HN 0.664 nan 8.230 nan 0.000 0.481 33 R N 0.590 121.081 120.500 -0.014 0.000 2.391 33 R HA 0.140 4.490 4.340 0.018 0.000 0.249 33 R C 0.567 176.893 176.300 0.042 0.000 0.957 33 R CA 0.051 56.176 56.100 0.041 0.000 1.093 33 R CB -0.717 29.668 30.300 0.142 0.000 1.156 33 R HN 0.688 nan 8.270 nan 0.000 0.526 34 K N -0.114 120.303 120.400 0.028 0.000 3.117 34 K HA -0.174 4.157 4.320 0.018 0.000 0.269 34 K C 0.298 176.923 176.600 0.043 0.000 1.098 34 K CA 0.806 57.114 56.287 0.034 0.000 0.785 34 K CB -1.383 31.134 32.500 0.028 0.000 1.242 34 K HN 0.191 nan 8.250 nan 0.000 0.491 35 M N 0.085 119.713 119.600 0.047 0.000 2.475 35 M HA 0.007 4.498 4.480 0.018 0.000 0.283 35 M C 0.894 177.256 176.300 0.104 0.000 1.165 35 M CA 0.458 55.788 55.300 0.050 0.000 0.976 35 M CB 0.632 33.239 32.600 0.011 0.000 1.428 35 M HN 0.272 nan 8.290 nan 0.000 0.495 36 T N -3.332 111.299 114.554 0.128 0.000 3.252 36 T HA 0.315 4.676 4.350 0.018 0.000 0.286 36 T C 0.103 174.960 174.700 0.261 0.000 1.013 36 T CA -0.484 61.742 62.100 0.210 0.000 0.914 36 T CB 0.127 69.119 68.868 0.208 0.000 1.131 36 T HN 0.242 nan 8.240 nan 0.000 0.529 37 Q N 0.570 120.477 119.800 0.179 0.000 2.271 37 Q HA 0.554 4.905 4.340 0.018 0.000 0.258 37 Q C 1.154 177.212 176.000 0.097 0.000 0.936 37 Q CA -0.225 55.688 55.803 0.183 0.000 0.909 37 Q CB 1.569 30.369 28.738 0.103 0.000 1.253 37 Q HN 0.433 nan 8.270 nan 0.000 0.440 38 G N 2.160 111.014 108.800 0.089 0.000 2.550 38 G HA2 -0.311 3.660 3.960 0.018 0.000 0.233 38 G HA3 -0.311 3.660 3.960 0.018 0.000 0.233 38 G C 0.072 174.520 174.900 -0.753 0.000 1.170 38 G CA 0.892 45.870 45.100 -0.204 0.000 0.693 38 G HN 0.606 nan 8.290 nan 0.000 0.512 39 K N -0.223 119.866 120.400 -0.518 0.000 2.607 39 K HA 0.534 4.865 4.320 0.018 0.000 0.287 39 K C -0.883 175.697 176.600 -0.033 0.000 0.996 39 K CA -0.227 55.764 56.287 -0.492 0.000 0.876 39 K CB 0.538 32.871 32.500 -0.280 0.000 1.496 39 K HN 0.513 nan 8.250 nan 0.000 0.415 40 c N 1.995 120.645 118.600 0.083 0.000 2.464 40 c HA 0.314 4.895 4.570 0.018 0.000 0.370 40 c C 0.641 174.814 174.090 0.138 0.000 1.267 40 c CA -0.542 55.894 56.329 0.179 0.000 1.781 40 c CB -0.841 41.739 42.510 0.116 0.000 2.431 40 c HN 0.752 nan 8.230 nan 0.000 0.556 41 K N 5.662 126.170 120.400 0.179 0.000 2.436 41 K HA 0.042 4.373 4.320 0.018 0.000 0.282 41 K C -1.187 175.539 176.600 0.209 0.000 1.044 41 K CA -0.652 55.716 56.287 0.134 0.000 1.028 41 K CB 0.789 33.338 32.500 0.081 0.000 0.919 41 K HN 0.422 nan 8.250 nan 0.000 0.474 42 P HA -0.068 nan 4.420 nan 0.000 0.220 42 P C -0.323 177.076 177.300 0.164 0.000 1.152 42 P CA 0.522 63.694 63.100 0.120 0.000 0.812 42 P CB 0.338 32.071 31.700 0.054 0.000 0.792 43 V N -0.111 119.868 119.914 0.109 0.000 2.733 43 V HA 0.490 4.621 4.120 0.018 0.000 0.306 43 V C -0.866 175.204 176.094 -0.039 0.000 1.084 43 V CA -0.577 61.760 62.300 0.061 0.000 0.905 43 V CB 1.829 33.675 31.823 0.039 0.000 1.010 43 V HN -0.002 nan 8.190 nan 0.000 0.424 44 N N 1.405 120.026 118.700 -0.130 0.000 2.371 44 N HA 0.585 5.336 4.740 0.018 0.000 0.280 44 N C -1.195 174.026 175.510 -0.482 0.000 1.084 44 N CA -0.271 52.574 53.050 -0.342 0.000 0.892 44 N CB 2.372 40.610 38.487 -0.415 0.000 1.653 44 N HN 0.618 nan 8.380 nan 0.000 0.480 45 T N 2.621 116.739 114.554 -0.727 0.000 2.797 45 T HA 0.515 4.876 4.350 0.018 0.000 0.279 45 T C -0.950 173.218 174.700 -0.887 0.000 0.991 45 T CA -0.142 61.482 62.100 -0.794 0.000 0.979 45 T CB 0.181 68.294 68.868 -1.258 0.000 0.943 45 T HN 0.246 nan 8.240 nan 0.000 0.444 46 F N 1.620 121.371 119.950 -0.332 0.000 2.443 46 F HA 0.583 5.120 4.527 0.017 0.000 0.335 46 F C 0.097 175.596 175.800 -0.501 0.000 1.104 46 F CA -1.031 56.790 58.000 -0.298 0.000 1.013 46 F CB 1.395 40.347 39.000 -0.080 0.000 1.136 46 F HN 0.179 nan 8.300 nan 0.000 0.470 47 V N 3.434 123.211 119.914 -0.228 0.000 2.435 47 V HA 0.236 4.367 4.120 0.018 0.000 0.290 47 V C 0.251 176.163 176.094 -0.304 0.000 1.030 47 V CA -0.616 61.524 62.300 -0.266 0.000 0.881 47 V CB 1.306 33.111 31.823 -0.030 0.000 0.983 47 V HN 0.770 nan 8.190 nan 0.000 0.445 48 H N 1.060 120.163 119.070 0.056 0.000 2.652 48 H HA 0.283 4.849 4.556 0.017 0.000 0.274 48 H C 0.580 175.920 175.328 0.019 0.000 1.021 48 H CA -0.253 55.811 56.048 0.026 0.000 1.187 48 H CB 0.651 30.404 29.762 -0.016 0.000 1.505 48 H HN 0.588 nan 8.280 nan 0.000 0.530 49 E N 1.694 121.947 120.200 0.088 0.000 2.410 49 E HA 0.048 4.409 4.350 0.018 0.000 0.255 49 E C 0.732 177.364 176.600 0.053 0.000 1.194 49 E CA -0.131 56.305 56.400 0.059 0.000 0.955 49 E CB 0.817 30.540 29.700 0.038 0.000 0.988 49 E HN 0.250 nan 8.360 nan 0.000 0.461 50 S N 0.304 116.028 115.700 0.039 0.000 2.573 50 S HA -0.047 4.434 4.470 0.018 0.000 0.277 50 S C 1.184 175.803 174.600 0.032 0.000 1.346 50 S CA -0.605 57.615 58.200 0.033 0.000 1.034 50 S CB 0.530 63.744 63.200 0.023 0.000 0.879 50 S HN 0.499 nan 8.310 nan 0.000 0.528 51 L N 2.575 123.817 121.223 0.031 0.000 2.043 51 L HA -0.034 4.317 4.340 0.018 0.000 0.212 51 L C 2.599 179.481 176.870 0.019 0.000 1.075 51 L CA 2.441 57.297 54.840 0.028 0.000 0.752 51 L CB -1.583 40.492 42.059 0.027 0.000 0.891 51 L HN 0.965 nan 8.230 nan 0.000 0.432 52 A N -0.903 121.925 122.820 0.014 0.000 1.908 52 A HA -0.240 4.090 4.320 0.018 0.000 0.218 52 A C 2.018 179.605 177.584 0.005 0.000 1.181 52 A CA 1.957 53.999 52.037 0.007 0.000 0.627 52 A CB -0.876 18.127 19.000 0.005 0.000 0.818 52 A HN 0.518 nan 8.150 nan 0.000 0.445 53 D N -0.445 119.961 120.400 0.011 0.000 2.144 53 D HA -0.092 4.559 4.640 0.018 0.000 0.199 53 D C 2.041 178.348 176.300 0.012 0.000 0.984 53 D CA 1.403 55.410 54.000 0.011 0.000 0.834 53 D CB -0.297 40.512 40.800 0.015 0.000 0.955 53 D HN 0.236 nan 8.370 nan 0.000 0.465 54 V N 0.774 120.699 119.914 0.019 0.000 2.379 54 V HA -0.183 3.948 4.120 0.018 0.000 0.245 54 V C 2.259 178.358 176.094 0.008 0.000 1.044 54 V CA 1.311 63.625 62.300 0.024 0.000 1.036 54 V CB -0.345 31.502 31.823 0.041 0.000 0.664 54 V HN 0.148 nan 8.190 nan 0.000 0.453 55 K N 0.647 121.048 120.400 0.002 0.000 2.113 55 K HA -0.179 4.151 4.320 0.018 0.000 0.208 55 K C 2.219 178.796 176.600 -0.039 0.000 1.047 55 K CA 1.576 57.853 56.287 -0.016 0.000 0.928 55 K CB -0.439 32.054 32.500 -0.012 0.000 0.716 55 K HN 0.483 nan 8.250 nan 0.000 0.446 56 A N 0.924 123.727 122.820 -0.028 0.000 2.070 56 A HA -0.086 4.245 4.320 0.018 0.000 0.220 56 A C 2.202 179.756 177.584 -0.051 0.000 1.159 56 A CA 1.031 53.045 52.037 -0.038 0.000 0.656 56 A CB -0.428 18.561 19.000 -0.018 0.000 0.800 56 A HN 0.079 nan 8.150 nan 0.000 0.453 57 V N -0.889 119.003 119.914 -0.036 0.000 2.594 57 V HA -0.311 3.820 4.120 0.018 0.000 0.253 57 V C 2.360 178.392 176.094 -0.103 0.000 1.069 57 V CA 1.842 64.130 62.300 -0.021 0.000 1.082 57 V CB -1.175 30.657 31.823 0.015 0.000 0.680 57 V HN 0.719 nan 8.190 nan 0.000 0.469 58 c N 0.678 119.151 118.600 -0.212 0.000 2.449 58 c HA -0.043 4.538 4.570 0.018 0.000 0.283 58 c C 2.603 176.284 174.090 -0.683 0.000 1.453 58 c CA 1.127 57.127 56.329 -0.548 0.000 1.779 58 c CB -1.399 40.900 42.510 -0.352 0.000 1.779 58 c HN 0.734 nan 8.230 nan 0.000 0.546 59 S N -1.385 114.126 115.700 -0.315 0.000 2.593 59 S HA 0.217 4.698 4.470 0.018 0.000 0.236 59 S C 0.379 174.933 174.600 -0.077 0.000 0.991 59 S CA -0.333 57.751 58.200 -0.194 0.000 0.963 59 S CB 0.029 63.161 63.200 -0.113 0.000 0.865 59 S HN 0.709 nan 8.310 nan 0.000 0.488 60 Q N 1.243 121.020 119.800 -0.038 0.000 2.997 60 Q HA 0.405 4.755 4.340 0.018 0.000 0.195 60 Q C -0.429 175.666 176.000 0.158 0.000 1.138 60 Q CA -0.885 54.953 55.803 0.058 0.000 0.552 60 Q CB 0.324 29.094 28.738 0.054 0.000 4.881 60 Q HN 0.239 nan 8.270 nan 0.000 0.330 61 K N 2.020 122.503 120.400 0.138 0.000 2.378 61 K HA 0.025 4.356 4.320 0.018 0.000 0.288 61 K C -0.637 176.031 176.600 0.114 0.000 1.057 61 K CA -0.095 56.255 56.287 0.105 0.000 0.971 61 K CB 0.460 32.982 32.500 0.037 0.000 0.975 61 K HN 0.123 nan 8.250 nan 0.000 0.475 62 K N 4.030 124.466 120.400 0.061 0.000 2.379 62 K HA 0.089 4.419 4.320 0.018 0.000 0.284 62 K C -0.448 176.053 176.600 -0.166 0.000 1.044 62 K CA -0.077 56.113 56.287 -0.161 0.000 0.974 62 K CB 0.540 32.970 32.500 -0.117 0.000 0.962 62 K HN 0.514 nan 8.250 nan 0.000 0.474 63 V N -0.272 119.497 119.914 -0.242 0.000 3.130 63 V HA 0.526 4.657 4.120 0.018 0.000 0.310 63 V C -0.005 175.987 176.094 -0.171 0.000 1.158 63 V CA -1.154 61.050 62.300 -0.159 0.000 1.029 63 V CB 1.329 33.084 31.823 -0.114 0.000 1.057 63 V HN 0.758 nan 8.190 nan 0.000 0.436 64 T N -0.490 113.995 114.554 -0.116 0.000 2.888 64 T HA 0.313 4.673 4.350 0.018 0.000 0.301 64 T C 0.276 174.922 174.700 -0.089 0.000 1.001 64 T CA -0.197 61.845 62.100 -0.097 0.000 1.147 64 T CB -0.181 68.646 68.868 -0.067 0.000 0.931 64 T HN 0.954 nan 8.240 nan 0.000 0.541 65 c N 4.264 122.813 118.600 -0.085 0.000 2.652 65 c HA 0.224 4.805 4.570 0.018 0.000 0.412 65 c C 2.226 176.293 174.090 -0.038 0.000 1.294 65 c CA -0.715 55.579 56.329 -0.058 0.000 2.127 65 c CB 0.023 42.500 42.510 -0.055 0.000 2.691 65 c HN 1.002 nan 8.230 nan 0.000 0.615 66 K N 1.924 122.316 120.400 -0.015 0.000 2.152 66 K HA -0.163 4.168 4.320 0.018 0.000 0.206 66 K C 1.381 177.975 176.600 -0.010 0.000 1.048 66 K CA 1.705 57.990 56.287 -0.003 0.000 0.933 66 K CB -0.123 32.391 32.500 0.023 0.000 0.721 66 K HN 0.783 nan 8.250 nan 0.000 0.447 67 N N -0.421 118.266 118.700 -0.022 0.000 2.322 67 N HA -0.002 4.749 4.740 0.018 0.000 0.194 67 N C 0.910 176.396 175.510 -0.040 0.000 1.126 67 N CA 0.901 53.930 53.050 -0.035 0.000 0.845 67 N CB 0.567 39.017 38.487 -0.062 0.000 0.976 67 N HN 0.231 nan 8.380 nan 0.000 0.475 68 G N -0.579 108.197 108.800 -0.040 0.000 2.179 68 G HA2 -0.319 3.652 3.960 0.018 0.000 0.260 68 G HA3 -0.319 3.652 3.960 0.018 0.000 0.260 68 G C -0.108 174.763 174.900 -0.048 0.000 0.977 68 G CA 0.264 45.339 45.100 -0.041 0.000 0.641 68 G HN 0.509 nan 8.290 nan 0.000 0.533 69 Q N 0.098 119.865 119.800 -0.055 0.000 2.492 69 Q HA 0.447 4.797 4.340 0.018 0.000 0.238 69 Q C 1.200 177.159 176.000 -0.068 0.000 1.045 69 Q CA 0.920 56.689 55.803 -0.057 0.000 0.934 69 Q CB 0.425 29.127 28.738 -0.061 0.000 1.276 69 Q HN 0.485 nan 8.270 nan 0.000 0.521 70 T N -1.861 112.653 114.554 -0.067 0.000 3.293 70 T HA 0.130 4.491 4.350 0.018 0.000 0.276 70 T C 0.110 174.739 174.700 -0.118 0.000 1.003 70 T CA -0.583 61.462 62.100 -0.092 0.000 0.916 70 T CB -0.288 68.540 68.868 -0.068 0.000 1.134 70 T HN 0.602 nan 8.240 nan 0.000 0.530 71 N N -0.020 118.616 118.700 -0.106 0.000 2.416 71 N HA 0.185 4.936 4.740 0.018 0.000 0.267 71 N C -0.601 174.841 175.510 -0.113 0.000 1.294 71 N CA -0.435 52.580 53.050 -0.059 0.000 0.891 71 N CB -0.573 37.952 38.487 0.064 0.000 1.238 71 N HN 0.276 nan 8.380 nan 0.000 0.508 72 c N 0.680 119.088 118.600 -0.320 0.000 2.366 72 c HA 0.631 5.211 4.570 0.018 0.000 0.345 72 c C -0.763 172.964 174.090 -0.605 0.000 1.209 72 c CA -0.268 55.902 56.329 -0.264 0.000 2.050 72 c CB -0.416 42.005 42.510 -0.148 0.000 2.359 72 c HN 0.420 nan 8.230 nan 0.000 0.527 73 Y N 0.536 120.809 120.300 -0.044 0.000 2.470 73 Y HA 0.461 5.021 4.550 0.017 0.000 0.341 73 Y C -0.099 175.769 175.900 -0.053 0.000 1.021 73 Y CA -0.508 57.568 58.100 -0.039 0.000 1.025 73 Y CB 1.188 39.632 38.460 -0.027 0.000 1.266 73 Y HN 0.615 nan 8.280 nan 0.000 0.448 74 Q N 1.940 121.795 119.800 0.092 0.000 2.256 74 Q HA 0.510 4.861 4.340 0.018 0.000 0.257 74 Q C -0.437 175.616 176.000 0.089 0.000 0.936 74 Q CA -0.848 54.982 55.803 0.045 0.000 0.903 74 Q CB 1.291 30.025 28.738 -0.006 0.000 1.263 74 Q HN 0.809 nan 8.270 nan 0.000 0.440 75 S N 2.495 118.257 115.700 0.105 0.000 2.560 75 S HA 0.012 4.493 4.470 0.018 0.000 0.284 75 S C 0.774 175.505 174.600 0.217 0.000 1.327 75 S CA 0.016 58.294 58.200 0.129 0.000 1.055 75 S CB 0.921 64.179 63.200 0.097 0.000 0.868 75 S HN 0.847 nan 8.310 nan 0.000 0.506 76 K N 1.430 121.917 120.400 0.146 0.000 2.288 76 K HA 0.065 4.396 4.320 0.018 0.000 0.201 76 K C 0.248 176.985 176.600 0.228 0.000 1.048 76 K CA 0.633 57.011 56.287 0.152 0.000 0.956 76 K CB -0.138 32.411 32.500 0.081 0.000 0.746 76 K HN 0.441 nan 8.250 nan 0.000 0.461 77 S N 0.580 116.352 115.700 0.120 0.000 2.667 77 S HA 0.245 4.726 4.470 0.018 0.000 0.292 77 S C -0.778 173.542 174.600 -0.467 0.000 1.126 77 S CA -0.794 57.354 58.200 -0.088 0.000 0.881 77 S CB 1.850 65.022 63.200 -0.047 0.000 1.132 77 S HN 0.415 nan 8.310 nan 0.000 0.492 78 T N 0.048 114.199 114.554 -0.672 0.000 2.903 78 T HA 0.499 4.860 4.350 0.018 0.000 0.314 78 T C -0.151 174.432 174.700 -0.194 0.000 1.078 78 T CA -0.144 61.659 62.100 -0.494 0.000 1.114 78 T CB -0.140 68.542 68.868 -0.310 0.000 0.987 78 T HN 0.479 nan 8.240 nan 0.000 0.548 79 M N 1.181 120.719 119.600 -0.102 0.000 2.518 79 M HA 0.388 4.879 4.480 0.018 0.000 0.300 79 M C -0.108 176.196 176.300 0.006 0.000 1.175 79 M CA -0.876 54.408 55.300 -0.026 0.000 0.890 79 M CB 2.788 35.393 32.600 0.009 0.000 1.710 79 M HN 0.586 nan 8.290 nan 0.000 0.453 80 R N 2.958 123.476 120.500 0.032 0.000 2.296 80 R HA 0.503 4.854 4.340 0.018 0.000 0.323 80 R C -0.506 175.846 176.300 0.087 0.000 1.067 80 R CA 0.121 56.267 56.100 0.076 0.000 0.946 80 R CB -0.166 30.194 30.300 0.100 0.000 0.991 80 R HN 0.602 nan 8.270 nan 0.000 0.448 81 I N -2.011 118.601 120.570 0.071 0.000 3.174 81 I HA 0.601 4.782 4.170 0.018 0.000 0.313 81 I C -0.871 175.278 176.117 0.052 0.000 1.155 81 I CA -0.879 60.392 61.300 -0.048 0.000 0.977 81 I CB 2.942 40.920 38.000 -0.037 0.000 1.248 81 I HN 0.212 nan 8.210 nan 0.000 0.453 82 T N 1.660 116.232 114.554 0.029 0.000 2.841 82 T HA 0.361 4.722 4.350 0.018 0.000 0.285 82 T C -1.117 173.635 174.700 0.085 0.000 0.991 82 T CA -0.351 61.834 62.100 0.141 0.000 0.966 82 T CB 1.226 70.266 68.868 0.287 0.000 0.962 82 T HN 0.491 nan 8.240 nan 0.000 0.438 83 D N 1.807 122.242 120.400 0.060 0.000 2.225 83 D HA 0.368 5.019 4.640 0.018 0.000 0.248 83 D C -0.468 175.888 176.300 0.093 0.000 1.096 83 D CA -0.294 53.720 54.000 0.022 0.000 0.863 83 D CB 1.008 41.821 40.800 0.023 0.000 1.156 83 D HN 0.489 nan 8.370 nan 0.000 0.450 84 c N 3.504 122.146 118.600 0.070 0.000 2.281 84 c HA 0.505 5.085 4.570 0.018 0.000 0.323 84 c C 0.404 174.616 174.090 0.202 0.000 1.270 84 c CA -0.800 55.604 56.329 0.124 0.000 1.559 84 c CB -0.235 42.267 42.510 -0.012 0.000 2.239 84 c HN 0.354 nan 8.230 nan 0.000 0.488 85 R N 1.710 122.390 120.500 0.299 0.000 2.513 85 R HA 0.369 4.720 4.340 0.018 0.000 0.301 85 R C -0.386 176.048 176.300 0.223 0.000 0.968 85 R CA -0.455 55.794 56.100 0.248 0.000 0.872 85 R CB 1.775 32.149 30.300 0.123 0.000 1.177 85 R HN 0.798 nan 8.270 nan 0.000 0.444 86 E N 2.408 122.651 120.200 0.072 0.000 2.465 86 E HA -0.026 4.335 4.350 0.018 0.000 0.260 86 E C -0.185 176.335 176.600 -0.133 0.000 0.980 86 E CA -0.043 56.181 56.400 -0.293 0.000 0.927 86 E CB 0.738 30.265 29.700 -0.288 0.000 0.934 86 E HN 0.554 nan 8.360 nan 0.000 0.459 87 T N 1.263 115.724 114.554 -0.155 0.000 2.828 87 T HA 0.259 4.620 4.350 0.018 0.000 0.290 87 T C 1.305 175.968 174.700 -0.063 0.000 1.019 87 T CA -0.358 61.700 62.100 -0.069 0.000 1.031 87 T CB 1.500 70.337 68.868 -0.051 0.000 1.001 87 T HN 0.520 nan 8.240 nan 0.000 0.531 88 G N 0.205 108.986 108.800 -0.032 0.000 2.443 88 G HA2 -0.111 3.860 3.960 0.018 0.000 0.219 88 G HA3 -0.111 3.860 3.960 0.018 0.000 0.219 88 G C 1.571 176.455 174.900 -0.026 0.000 1.131 88 G CA 0.485 45.570 45.100 -0.024 0.000 0.775 88 G HN 0.691 nan 8.290 nan 0.000 0.547 89 S N -0.273 115.409 115.700 -0.029 0.000 2.527 89 S HA 0.153 4.634 4.470 0.018 0.000 0.222 89 S C 1.395 175.973 174.600 -0.037 0.000 0.985 89 S CA 0.055 58.239 58.200 -0.026 0.000 0.921 89 S CB 0.063 63.252 63.200 -0.019 0.000 0.772 89 S HN 0.355 nan 8.310 nan 0.000 0.529 90 S N 2.395 118.057 115.700 -0.063 0.000 2.549 90 S HA 0.230 4.711 4.470 0.018 0.000 0.283 90 S C -0.337 174.233 174.600 -0.049 0.000 1.320 90 S CA 0.001 58.149 58.200 -0.086 0.000 1.058 90 S CB 0.244 63.336 63.200 -0.181 0.000 0.882 90 S HN 0.191 nan 8.310 nan 0.000 0.498 91 K N 4.090 124.474 120.400 -0.027 0.000 2.588 91 K HA 0.111 4.442 4.320 0.018 0.000 0.250 91 K C -1.578 175.049 176.600 0.045 0.000 0.972 91 K CA -0.611 55.687 56.287 0.017 0.000 0.821 91 K CB 1.133 33.639 32.500 0.010 0.000 1.249 91 K HN 0.800 nan 8.250 nan 0.000 0.442 92 Y N 5.709 125.993 120.300 -0.027 0.000 2.712 92 Y HA 0.013 4.573 4.550 0.017 0.000 0.333 92 Y C -1.249 174.648 175.900 -0.006 0.000 1.225 92 Y CA -0.344 57.749 58.100 -0.012 0.000 1.499 92 Y CB 0.826 39.284 38.460 -0.004 0.000 1.288 92 Y HN 0.473 nan 8.280 nan 0.000 0.575 93 P HA 0.073 nan 4.420 nan 0.000 0.257 93 P C -1.036 176.021 177.300 -0.406 0.000 1.281 93 P CA 0.448 62.887 63.100 -1.101 0.000 0.826 93 P CB 0.038 31.155 31.700 -0.970 0.000 1.237 94 N N 0.158 118.740 118.700 -0.198 0.000 3.034 94 N HA 0.138 4.889 4.740 0.018 0.000 0.265 94 N C -0.596 174.885 175.510 -0.047 0.000 1.166 94 N CA -0.337 52.657 53.050 -0.094 0.000 1.081 94 N CB -0.250 38.195 38.487 -0.069 0.000 1.378 94 N HN 0.054 nan 8.380 nan 0.000 0.520 95 c N 2.148 120.744 118.600 -0.006 0.000 2.619 95 c HA 0.474 5.055 4.570 0.018 0.000 0.389 95 c C 1.063 175.126 174.090 -0.046 0.000 1.314 95 c CA -0.856 55.467 56.329 -0.010 0.000 1.678 95 c CB -1.810 40.803 42.510 0.171 0.000 2.398 95 c HN 0.567 nan 8.230 nan 0.000 0.582 96 A N 4.165 126.857 122.820 -0.214 0.000 2.317 96 A HA 0.828 5.159 4.320 0.018 0.000 0.327 96 A C -1.150 176.221 177.584 -0.355 0.000 1.178 96 A CA -0.320 51.633 52.037 -0.139 0.000 0.817 96 A CB 0.595 19.550 19.000 -0.075 0.000 1.189 96 A HN 0.804 nan 8.150 nan 0.000 0.489 97 Y N 0.443 120.764 120.300 0.034 0.000 2.512 97 Y HA 0.503 5.062 4.550 0.016 0.000 0.348 97 Y C 0.241 176.171 175.900 0.049 0.000 0.990 97 Y CA -0.687 57.440 58.100 0.045 0.000 1.033 97 Y CB 2.211 40.706 38.460 0.058 0.000 1.259 97 Y HN 0.743 nan 8.280 nan 0.000 0.461 98 K N 1.046 121.566 120.400 0.200 0.000 2.205 98 K HA 0.444 4.775 4.320 0.018 0.000 0.279 98 K C -0.950 175.756 176.600 0.177 0.000 1.027 98 K CA -0.224 56.152 56.287 0.149 0.000 0.932 98 K CB 0.759 33.317 32.500 0.097 0.000 1.032 98 K HN 0.659 nan 8.250 nan 0.000 0.466 99 T N 3.570 118.215 114.554 0.152 0.000 2.743 99 T HA 0.232 4.592 4.350 0.018 0.000 0.292 99 T C -0.901 173.860 174.700 0.102 0.000 0.972 99 T CA -0.454 61.741 62.100 0.158 0.000 0.967 99 T CB 1.165 70.138 68.868 0.176 0.000 0.926 99 T HN 0.585 nan 8.240 nan 0.000 0.459 100 T N 4.652 119.263 114.554 0.095 0.000 2.815 100 T HA 0.299 4.660 4.350 0.018 0.000 0.289 100 T C -0.061 174.669 174.700 0.050 0.000 1.000 100 T CA -0.716 61.421 62.100 0.062 0.000 0.958 100 T CB 1.138 70.041 68.868 0.058 0.000 0.944 100 T HN 0.487 nan 8.240 nan 0.000 0.442 101 Q N 2.158 121.973 119.800 0.025 0.000 2.293 101 Q HA 0.535 4.886 4.340 0.018 0.000 0.263 101 Q C -0.157 175.859 176.000 0.026 0.000 1.002 101 Q CA -0.491 55.320 55.803 0.014 0.000 0.910 101 Q CB 1.368 30.093 28.738 -0.021 0.000 1.185 101 Q HN 0.566 nan 8.270 nan 0.000 0.401 102 V N 0.940 120.877 119.914 0.039 0.000 3.007 102 V HA 0.507 4.637 4.120 0.018 0.000 0.311 102 V C -1.424 174.692 176.094 0.037 0.000 1.120 102 V CA -0.676 61.646 62.300 0.037 0.000 0.980 102 V CB 2.470 34.320 31.823 0.045 0.000 1.033 102 V HN 0.804 nan 8.190 nan 0.000 0.429 103 E N 3.728 123.943 120.200 0.026 0.000 2.331 103 E HA 0.540 4.901 4.350 0.018 0.000 0.243 103 E C -1.236 175.366 176.600 0.004 0.000 0.925 103 E CA -0.529 55.877 56.400 0.010 0.000 0.760 103 E CB 1.895 31.593 29.700 -0.003 0.000 1.254 103 E HN 0.679 nan 8.360 nan 0.000 0.419 104 K N 0.968 121.374 120.400 0.010 0.000 2.480 104 K HA 0.385 4.716 4.320 0.018 0.000 0.258 104 K C -0.627 175.972 176.600 -0.001 0.000 0.990 104 K CA -0.939 55.368 56.287 0.033 0.000 0.857 104 K CB 1.898 34.453 32.500 0.090 0.000 1.384 104 K HN 0.386 nan 8.250 nan 0.000 0.446 105 H N 1.738 120.828 119.070 0.034 0.000 2.815 105 H HA 0.109 4.671 4.556 0.010 0.000 0.350 105 H C 0.151 175.488 175.328 0.015 0.000 1.080 105 H CA 0.412 56.472 56.048 0.021 0.000 1.433 105 H CB 0.441 30.208 29.762 0.008 0.000 1.432 105 H HN 0.460 nan 8.280 nan 0.000 0.592 106 I N 0.412 121.039 120.570 0.094 0.000 2.607 106 I HA 0.509 4.690 4.170 0.018 0.000 0.305 106 I C -0.465 175.570 176.117 -0.135 0.000 0.995 106 I CA -0.949 60.328 61.300 -0.040 0.000 1.148 106 I CB 1.639 39.631 38.000 -0.013 0.000 1.323 106 I HN 0.324 nan 8.210 nan 0.000 0.461 107 I N 5.468 125.835 120.570 -0.340 0.000 2.418 107 I HA 0.456 4.637 4.170 0.018 0.000 0.287 107 I C -0.442 175.429 176.117 -0.410 0.000 1.008 107 I CA -0.923 60.219 61.300 -0.263 0.000 1.104 107 I CB 1.948 39.838 38.000 -0.183 0.000 1.264 107 I HN 0.545 nan 8.210 nan 0.000 0.438 108 V N 2.816 122.613 119.914 -0.195 0.000 2.864 108 V HA 0.902 5.033 4.120 0.018 0.000 0.314 108 V C 0.036 176.156 176.094 0.044 0.000 1.073 108 V CA -0.756 61.466 62.300 -0.129 0.000 0.956 108 V CB 1.679 33.465 31.823 -0.063 0.000 1.023 108 V HN 0.740 nan 8.190 nan 0.000 0.435 109 A N 2.135 125.015 122.820 0.099 0.000 2.331 109 A HA 0.717 5.047 4.320 0.018 0.000 0.283 109 A C -0.017 177.660 177.584 0.154 0.000 1.142 109 A CA -0.279 51.844 52.037 0.143 0.000 0.812 109 A CB 0.280 19.364 19.000 0.141 0.000 1.074 109 A HN 1.135 nan 8.150 nan 0.000 0.497 110 c N 1.269 119.988 118.600 0.199 0.000 2.493 110 c HA 0.971 5.551 4.570 0.018 0.000 0.326 110 c C 0.820 174.971 174.090 0.102 0.000 1.200 110 c CA 0.111 56.516 56.329 0.126 0.000 1.739 110 c CB 1.100 43.645 42.510 0.059 0.000 2.300 110 c HN 1.225 nan 8.230 nan 0.000 0.500 111 G N 0.207 109.041 108.800 0.056 0.000 2.649 111 G HA2 0.790 4.761 3.960 0.018 0.000 0.290 111 G HA3 0.790 4.761 3.960 0.018 0.000 0.290 111 G C -0.504 174.410 174.900 0.024 0.000 1.426 111 G CA 0.440 45.566 45.100 0.043 0.000 0.794 111 G HN 1.826 nan 8.290 nan 0.000 0.483 112 G N -0.546 108.266 108.800 0.019 0.000 2.795 112 G HA2 0.217 4.188 3.960 0.018 0.000 0.664 112 G HA3 0.217 4.188 3.960 0.018 0.000 0.664 112 G C -0.948 173.955 174.900 0.006 0.000 1.381 112 G CA -0.347 44.760 45.100 0.012 0.000 0.853 112 G HN 0.828 nan 8.290 nan 0.000 0.545 113 K N 1.559 121.961 120.400 0.003 0.000 2.604 113 K HA 0.392 4.723 4.320 0.018 0.000 0.247 113 K C -1.781 174.817 176.600 -0.003 0.000 0.956 113 K CA -1.167 55.119 56.287 -0.002 0.000 0.896 113 K CB 1.943 34.444 32.500 0.000 0.000 1.131 113 K HN 0.716 nan 8.250 nan 0.000 0.440 114 P HA 0.120 nan 4.420 nan 0.000 0.272 114 P C -0.198 177.092 177.300 -0.017 0.000 1.230 114 P CA -0.389 62.702 63.100 -0.015 0.000 0.788 114 P CB 0.803 32.492 31.700 -0.018 0.000 0.949 115 S N 0.546 116.228 115.700 -0.031 0.000 2.465 115 S HA 0.354 4.835 4.470 0.018 0.000 0.280 115 S C 0.100 174.671 174.600 -0.049 0.000 1.232 115 S CA -0.624 57.553 58.200 -0.038 0.000 1.066 115 S CB -0.880 62.281 63.200 -0.066 0.000 0.929 115 S HN 0.396 nan 8.310 nan 0.000 0.494 116 V N 3.278 123.179 119.914 -0.022 0.000 3.102 116 V HA 0.777 4.907 4.120 0.018 0.000 0.312 116 V C -2.991 173.108 176.094 0.008 0.000 1.135 116 V CA -3.043 59.248 62.300 -0.014 0.000 1.022 116 V CB 1.244 33.066 31.823 -0.001 0.000 1.056 116 V HN 0.551 nan 8.190 nan 0.000 0.436 117 P HA 0.255 nan 4.420 nan 0.000 0.267 117 P C 0.530 177.865 177.300 0.058 0.000 1.205 117 P CA 0.317 63.442 63.100 0.042 0.000 0.765 117 P CB 1.006 32.731 31.700 0.042 0.000 0.828 118 V N -0.006 119.958 119.914 0.084 0.000 3.539 118 V HA 0.351 4.482 4.120 0.018 0.000 0.262 118 V C 0.177 176.365 176.094 0.157 0.000 1.381 118 V CA 0.504 62.862 62.300 0.096 0.000 1.060 118 V CB -0.629 31.242 31.823 0.080 0.000 0.842 118 V HN 0.508 nan 8.190 nan 0.000 0.445 119 H N -0.369 118.729 119.070 0.046 0.000 2.974 119 H HA 0.608 5.175 4.556 0.018 0.000 0.366 119 H C -1.835 173.541 175.328 0.079 0.000 1.155 119 H CA -0.999 55.084 56.048 0.057 0.000 1.186 119 H CB 2.081 31.863 29.762 0.033 0.000 1.799 119 H HN 0.157 nan 8.280 nan 0.000 0.541 120 F N 4.119 123.707 119.950 -0.604 0.000 2.391 120 F HA 0.218 4.752 4.527 0.013 0.000 0.359 120 F C 0.476 175.923 175.800 -0.588 0.000 1.122 120 F CA -0.197 57.544 58.000 -0.432 0.000 1.120 120 F CB 1.029 39.837 39.000 -0.319 0.000 1.142 120 F HN 0.778 nan 8.300 nan 0.000 0.483 121 D N 3.555 123.661 120.400 -0.491 0.000 2.269 121 D HA 0.397 5.048 4.640 0.018 0.000 0.220 121 D C -0.328 175.917 176.300 -0.092 0.000 0.962 121 D CA 1.153 55.076 54.000 -0.128 0.000 0.884 121 D CB 0.460 41.237 40.800 -0.038 0.000 1.023 121 D HN 0.611 nan 8.370 nan 0.000 0.484 122 A N -1.090 121.538 122.820 -0.321 0.000 2.567 122 A HA 0.552 4.883 4.320 0.018 0.000 0.291 122 A C -1.231 176.297 177.584 -0.094 0.000 1.048 122 A CA -0.359 51.651 52.037 -0.046 0.000 0.661 122 A CB 0.682 19.671 19.000 -0.019 0.000 1.288 122 A HN 0.138 nan 8.150 nan 0.000 0.424 123 S N -0.437 115.345 115.700 0.137 0.000 2.578 123 S HA 0.880 5.361 4.470 0.018 0.000 0.301 123 S C -0.410 174.239 174.600 0.082 0.000 1.091 123 S CA -0.260 58.019 58.200 0.132 0.000 1.032 123 S CB 1.539 64.870 63.200 0.218 0.000 1.064 123 S HN 2.226 nan 8.310 nan 0.000 0.508 124 V N 0.000 119.965 119.914 0.085 0.000 2.409 124 V HA 0.000 4.131 4.120 0.018 0.000 0.244 124 V CA 0.000 62.339 62.300 0.066 0.000 1.235 124 V CB 0.000 31.835 31.823 0.019 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556