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 11ba_1_A 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 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.296 56.287 0.016 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 1.898 122.110 120.200 0.020 0.000 2.338 2 E HA 0.229 4.589 4.350 0.016 0.000 0.272 2 E C -0.598 176.018 176.600 0.027 0.000 1.029 2 E CA -0.348 56.066 56.400 0.023 0.000 0.872 2 E CB 0.723 30.437 29.700 0.024 0.000 1.015 2 E HN 0.586 nan 8.360 nan 0.000 0.417 3 S N 2.981 118.698 115.700 0.029 0.000 2.593 3 S HA 0.250 4.730 4.470 0.016 0.000 0.269 3 S C 1.134 175.761 174.600 0.045 0.000 1.334 3 S CA -0.168 58.050 58.200 0.031 0.000 1.015 3 S CB 1.638 64.853 63.200 0.026 0.000 0.912 3 S HN 0.650 nan 8.310 nan 0.000 0.541 4 A N 1.889 124.735 122.820 0.044 0.000 2.024 4 A HA 0.109 4.439 4.320 0.016 0.000 0.220 4 A C 2.289 179.926 177.584 0.089 0.000 1.164 4 A CA 1.760 53.835 52.037 0.062 0.000 0.643 4 A CB -1.506 17.518 19.000 0.041 0.000 0.806 4 A HN 1.299 nan 8.150 nan 0.000 0.451 5 A N -0.356 122.501 122.820 0.063 0.000 1.898 5 A HA 0.298 4.628 4.320 0.016 0.000 0.214 5 A C 2.479 180.142 177.584 0.132 0.000 1.183 5 A CA 1.656 53.737 52.037 0.074 0.000 0.622 5 A CB -0.911 18.106 19.000 0.029 0.000 0.824 5 A HN 0.974 nan 8.150 nan 0.000 0.444 6 A N -0.005 122.869 122.820 0.091 0.000 1.930 6 A HA -0.134 4.196 4.320 0.016 0.000 0.217 6 A C 2.111 179.752 177.584 0.096 0.000 1.175 6 A CA 1.899 53.985 52.037 0.082 0.000 0.627 6 A CB -0.454 18.575 19.000 0.047 0.000 0.815 6 A HN 0.539 nan 8.150 nan 0.000 0.443 7 K N -1.369 119.091 120.400 0.100 0.000 2.103 7 K HA -0.189 4.141 4.320 0.016 0.000 0.207 7 K C 1.745 178.436 176.600 0.151 0.000 1.048 7 K CA 1.775 58.120 56.287 0.096 0.000 0.930 7 K CB -0.330 32.223 32.500 0.088 0.000 0.716 7 K HN 0.442 nan 8.250 nan 0.000 0.444 8 F N 1.888 121.886 119.950 0.079 0.000 2.206 8 F HA -0.065 4.473 4.527 0.019 0.000 0.298 8 F C 1.723 177.608 175.800 0.140 0.000 1.090 8 F CA 1.441 59.534 58.000 0.155 0.000 1.323 8 F CB 0.045 39.100 39.000 0.092 0.000 1.028 8 F HN 0.097 nan 8.300 nan 0.000 0.492 9 E N 0.097 120.437 120.200 0.232 0.000 2.072 9 E HA -0.236 4.124 4.350 0.016 0.000 0.191 9 E C 2.301 178.875 176.600 -0.044 0.000 0.985 9 E CA 1.127 57.585 56.400 0.097 0.000 0.801 9 E CB -0.261 29.515 29.700 0.126 0.000 0.750 9 E HN 0.370 nan 8.360 nan 0.000 0.452 10 R N 1.029 121.511 120.500 -0.031 0.000 2.083 10 R HA -0.194 4.156 4.340 0.016 0.000 0.237 10 R C 1.993 178.197 176.300 -0.160 0.000 1.137 10 R CA 1.778 57.836 56.100 -0.071 0.000 0.951 10 R CB 0.029 30.303 30.300 -0.043 0.000 0.851 10 R HN 0.187 nan 8.270 nan 0.000 0.434 11 Q N -1.731 117.926 119.800 -0.238 0.000 2.432 11 Q HA -0.026 4.324 4.340 0.016 0.000 0.205 11 Q C 0.615 176.120 176.000 -0.825 0.000 0.945 11 Q CA 0.612 56.129 55.803 -0.477 0.000 0.924 11 Q CB 0.627 29.058 28.738 -0.512 0.000 1.016 11 Q HN 0.578 nan 8.270 nan 0.000 0.503 12 H N -2.100 116.705 119.070 -0.441 0.000 3.787 12 H HA 0.228 4.797 4.556 0.021 0.000 0.262 12 H C -0.137 174.988 175.328 -0.339 0.000 1.181 12 H CA -0.075 55.681 56.048 -0.487 0.000 1.159 12 H CB 1.026 30.203 29.762 -0.976 0.000 1.563 12 H HN 0.090 nan 8.280 nan 0.000 0.699 13 M N 1.488 120.983 119.600 -0.175 0.000 2.180 13 M HA 0.237 4.726 4.480 0.016 0.000 0.350 13 M C -0.629 175.642 176.300 -0.047 0.000 1.125 13 M CA -0.223 55.042 55.300 -0.058 0.000 1.031 13 M CB 1.498 34.102 32.600 0.007 0.000 1.623 13 M HN 0.021 nan 8.290 nan 0.000 0.451 14 D N 1.944 122.329 120.400 -0.024 0.000 2.586 14 D HA 0.266 4.916 4.640 0.016 0.000 0.254 14 D C -1.010 175.288 176.300 -0.004 0.000 1.248 14 D CA -0.034 53.954 54.000 -0.020 0.000 0.843 14 D CB 0.842 41.623 40.800 -0.032 0.000 1.332 14 D HN 0.396 nan 8.370 nan 0.000 0.523 15 S N 0.096 115.799 115.700 0.004 0.000 2.592 15 S HA 0.521 5.001 4.470 0.016 0.000 0.271 15 S C 1.484 176.088 174.600 0.007 0.000 1.326 15 S CA -0.034 58.173 58.200 0.011 0.000 1.024 15 S CB 1.329 64.540 63.200 0.017 0.000 0.921 15 S HN 0.738 nan 8.310 nan 0.000 0.527 16 G N 1.322 110.127 108.800 0.008 0.000 2.296 16 G HA2 -0.279 3.691 3.960 0.016 0.000 0.282 16 G HA3 -0.279 3.691 3.960 0.016 0.000 0.282 16 G C -0.188 174.715 174.900 0.005 0.000 1.014 16 G CA 0.537 45.641 45.100 0.007 0.000 0.812 16 G HN 0.757 nan 8.290 nan 0.000 0.508 17 N N -1.016 117.687 118.700 0.004 0.000 2.225 17 N HA 0.674 5.424 4.740 0.016 0.000 0.298 17 N C -0.619 174.892 175.510 0.001 0.000 1.076 17 N CA 0.235 53.286 53.050 0.002 0.000 0.792 17 N CB 2.038 40.524 38.487 -0.002 0.000 1.498 17 N HN 0.298 nan 8.380 nan 0.000 0.474 18 S N 1.991 117.692 115.700 0.002 0.000 2.568 18 S HA 0.628 5.108 4.470 0.016 0.000 0.293 18 S C -2.188 172.412 174.600 -0.001 0.000 1.089 18 S CA -1.713 56.487 58.200 0.001 0.000 0.945 18 S CB 1.612 64.814 63.200 0.003 0.000 1.077 18 S HN 0.411 nan 8.310 nan 0.000 0.485 19 P HA 0.017 nan 4.420 nan 0.000 0.229 19 P C 1.097 178.397 177.300 -0.001 0.000 1.160 19 P CA 0.724 63.821 63.100 -0.005 0.000 0.777 19 P CB 0.023 31.718 31.700 -0.008 0.000 0.814 20 S N -2.503 113.197 115.700 0.000 0.000 2.558 20 S HA 0.076 4.556 4.470 0.016 0.000 0.217 20 S C 1.043 175.645 174.600 0.004 0.000 0.975 20 S CA -0.224 57.976 58.200 0.000 0.000 0.912 20 S CB -0.806 62.393 63.200 -0.001 0.000 0.776 20 S HN 0.023 nan 8.310 nan 0.000 0.526 21 S N 1.677 117.383 115.700 0.009 0.000 2.489 21 S HA 0.349 4.829 4.470 0.016 0.000 0.277 21 S C 1.066 175.681 174.600 0.025 0.000 1.230 21 S CA -0.242 57.967 58.200 0.015 0.000 1.053 21 S CB 0.872 64.083 63.200 0.018 0.000 0.955 21 S HN 0.461 nan 8.310 nan 0.000 0.488 22 S N 3.840 119.553 115.700 0.022 0.000 2.489 22 S HA -0.034 4.446 4.470 0.016 0.000 0.228 22 S C 1.653 176.291 174.600 0.063 0.000 0.995 22 S CA 0.475 58.693 58.200 0.030 0.000 0.934 22 S CB -0.253 62.944 63.200 -0.005 0.000 0.771 22 S HN 0.698 nan 8.310 nan 0.000 0.522 23 S N 2.746 118.479 115.700 0.055 0.000 2.474 23 S HA 0.052 4.532 4.470 0.016 0.000 0.235 23 S C 1.404 176.059 174.600 0.092 0.000 0.997 23 S CA 0.430 58.672 58.200 0.071 0.000 0.949 23 S CB -0.322 62.909 63.200 0.051 0.000 0.766 23 S HN 0.546 nan 8.310 nan 0.000 0.517 24 N N 0.455 119.205 118.700 0.082 0.000 2.398 24 N HA 0.063 4.813 4.740 0.016 0.000 0.188 24 N C 1.081 176.633 175.510 0.070 0.000 1.122 24 N CA 0.073 53.165 53.050 0.070 0.000 0.866 24 N CB -0.085 38.424 38.487 0.037 0.000 0.970 24 N HN 0.491 nan 8.380 nan 0.000 0.462 25 Y N 1.320 121.613 120.300 -0.012 0.000 2.081 25 Y HA -0.343 4.222 4.550 0.025 0.000 0.280 25 Y C 2.458 178.328 175.900 -0.051 0.000 1.163 25 Y CA 1.679 59.751 58.100 -0.047 0.000 1.135 25 Y CB -0.505 37.923 38.460 -0.053 0.000 0.970 25 Y HN 0.057 nan 8.280 nan 0.000 0.498 26 c N 0.717 119.336 118.600 0.032 0.000 2.446 26 c HA -0.168 4.412 4.570 0.016 0.000 0.277 26 c C 2.537 176.548 174.090 -0.131 0.000 1.275 26 c CA 1.176 57.462 56.329 -0.071 0.000 1.727 26 c CB -1.394 41.187 42.510 0.119 0.000 2.010 26 c HN 0.642 nan 8.230 nan 0.000 0.486 27 N N 1.235 119.959 118.700 0.039 0.000 2.036 27 N HA -0.102 4.648 4.740 0.016 0.000 0.195 27 N C 1.392 176.887 175.510 -0.026 0.000 1.037 27 N CA 1.347 54.462 53.050 0.107 0.000 0.855 27 N CB -0.528 38.021 38.487 0.104 0.000 1.033 27 N HN 0.272 nan 8.380 nan 0.000 0.423 28 L N 0.397 121.550 121.223 -0.116 0.000 2.156 28 L HA 0.076 4.425 4.340 0.016 0.000 0.208 28 L C 2.210 178.929 176.870 -0.251 0.000 1.095 28 L CA 1.076 55.820 54.840 -0.159 0.000 0.770 28 L CB -0.758 41.202 42.059 -0.166 0.000 0.914 28 L HN 0.193 nan 8.230 nan 0.000 0.439 29 M N -1.680 117.654 119.600 -0.443 0.000 2.236 29 M HA -0.074 4.416 4.480 0.016 0.000 0.266 29 M C 2.132 178.279 176.300 -0.254 0.000 1.070 29 M CA 1.201 56.173 55.300 -0.547 0.000 1.137 29 M CB -0.451 31.449 32.600 -1.167 0.000 1.378 29 M HN 0.199 nan 8.290 nan 0.000 0.426 30 M N -0.872 118.611 119.600 -0.196 0.000 2.149 30 M HA -0.234 4.256 4.480 0.016 0.000 0.261 30 M C 2.553 178.833 176.300 -0.035 0.000 1.064 30 M CA 1.312 56.542 55.300 -0.117 0.000 1.102 30 M CB -1.833 30.506 32.600 -0.434 0.000 1.369 30 M HN 0.456 nan 8.290 nan 0.000 0.408 31 C N -0.263 119.013 119.300 -0.040 0.000 2.489 31 C HA -0.164 4.306 4.460 0.016 0.000 0.279 31 C C 3.254 178.228 174.990 -0.028 0.000 1.266 31 C CA 1.259 60.273 59.018 -0.007 0.000 1.707 31 C CB -1.219 26.512 27.740 -0.015 0.000 2.059 31 C HN 0.735 nan 8.230 nan 0.000 0.481 32 C N 1.969 121.226 119.300 -0.072 0.000 2.413 32 C HA -0.032 4.438 4.460 0.016 0.000 0.276 32 C C 2.683 177.653 174.990 -0.033 0.000 1.248 32 C CA 1.133 60.110 59.018 -0.069 0.000 1.742 32 C CB -1.483 26.185 27.740 -0.120 0.000 2.017 32 C HN 0.655 nan 8.230 nan 0.000 0.481 33 R N 0.616 121.108 120.500 -0.014 0.000 2.320 33 R HA 0.110 4.460 4.340 0.016 0.000 0.211 33 R C 0.642 176.967 176.300 0.042 0.000 0.931 33 R CA 0.175 56.298 56.100 0.039 0.000 1.071 33 R CB -0.548 29.832 30.300 0.132 0.000 1.025 33 R HN 0.671 nan 8.270 nan 0.000 0.495 34 K N -0.322 120.096 120.400 0.030 0.000 3.218 34 K HA -0.162 4.168 4.320 0.016 0.000 0.276 34 K C 0.254 176.881 176.600 0.044 0.000 1.173 34 K CA 0.821 57.130 56.287 0.037 0.000 0.812 34 K CB -1.648 30.869 32.500 0.030 0.000 1.275 34 K HN 0.205 nan 8.250 nan 0.000 0.504 35 M N 0.092 119.721 119.600 0.048 0.000 2.475 35 M HA -0.000 4.489 4.480 0.016 0.000 0.283 35 M C 1.164 177.525 176.300 0.101 0.000 1.165 35 M CA 0.531 55.861 55.300 0.050 0.000 0.976 35 M CB 0.570 33.178 32.600 0.014 0.000 1.428 35 M HN 0.249 nan 8.290 nan 0.000 0.495 36 T N -3.412 111.218 114.554 0.127 0.000 3.129 36 T HA 0.272 4.631 4.350 0.016 0.000 0.267 36 T C 0.287 175.132 174.700 0.242 0.000 1.018 36 T CA -0.410 61.812 62.100 0.203 0.000 0.903 36 T CB 0.099 69.087 68.868 0.200 0.000 1.067 36 T HN 0.258 nan 8.240 nan 0.000 0.549 37 Q N 0.863 120.757 119.800 0.157 0.000 2.331 37 Q HA 0.530 4.880 4.340 0.016 0.000 0.257 37 Q C 1.075 177.108 176.000 0.056 0.000 0.957 37 Q CA -0.062 55.833 55.803 0.153 0.000 0.923 37 Q CB 1.364 30.153 28.738 0.085 0.000 1.212 37 Q HN 0.497 nan 8.270 nan 0.000 0.443 38 G N 2.745 111.559 108.800 0.022 0.000 2.383 38 G HA2 -0.299 3.671 3.960 0.016 0.000 0.229 38 G HA3 -0.299 3.671 3.960 0.016 0.000 0.229 38 G C 0.187 174.644 174.900 -0.739 0.000 1.089 38 G CA 0.536 45.476 45.100 -0.266 0.000 0.640 38 G HN 0.518 nan 8.290 nan 0.000 0.510 39 K N -0.875 119.204 120.400 -0.534 0.000 2.642 39 K HA 0.485 4.815 4.320 0.016 0.000 0.290 39 K C -1.146 175.421 176.600 -0.055 0.000 1.006 39 K CA -0.303 55.700 56.287 -0.474 0.000 0.869 39 K CB 0.808 33.154 32.500 -0.257 0.000 1.499 39 K HN 0.279 nan 8.250 nan 0.000 0.403 40 c N 2.468 121.109 118.600 0.068 0.000 2.394 40 c HA 0.306 4.886 4.570 0.016 0.000 0.362 40 c C 0.241 174.415 174.090 0.140 0.000 1.268 40 c CA -0.585 55.847 56.329 0.171 0.000 1.828 40 c CB -0.129 42.459 42.510 0.130 0.000 2.442 40 c HN 0.637 nan 8.230 nan 0.000 0.549 41 K N 4.898 125.410 120.400 0.187 0.000 2.383 41 K HA 0.106 4.436 4.320 0.016 0.000 0.286 41 K C -1.331 175.396 176.600 0.211 0.000 1.051 41 K CA -0.850 55.517 56.287 0.134 0.000 0.974 41 K CB 0.875 33.421 32.500 0.076 0.000 0.968 41 K HN 0.387 nan 8.250 nan 0.000 0.475 42 P HA -0.116 nan 4.420 nan 0.000 0.215 42 P C -0.264 177.137 177.300 0.168 0.000 1.157 42 P CA 0.716 63.893 63.100 0.129 0.000 0.863 42 P CB 0.241 31.979 31.700 0.064 0.000 0.787 43 V N -0.334 119.638 119.914 0.096 0.000 2.686 43 V HA 0.506 4.636 4.120 0.016 0.000 0.306 43 V C -0.695 175.365 176.094 -0.057 0.000 1.065 43 V CA -0.586 61.738 62.300 0.041 0.000 0.894 43 V CB 1.655 33.493 31.823 0.025 0.000 1.004 43 V HN 0.001 nan 8.190 nan 0.000 0.424 44 N N 1.482 120.090 118.700 -0.154 0.000 2.371 44 N HA 0.566 5.316 4.740 0.016 0.000 0.280 44 N C -1.141 174.068 175.510 -0.502 0.000 1.084 44 N CA -0.276 52.564 53.050 -0.351 0.000 0.892 44 N CB 2.319 40.554 38.487 -0.419 0.000 1.653 44 N HN 0.628 nan 8.380 nan 0.000 0.480 45 T N 2.604 116.713 114.554 -0.742 0.000 2.794 45 T HA 0.502 4.861 4.350 0.016 0.000 0.280 45 T C -0.872 173.335 174.700 -0.822 0.000 0.987 45 T CA -0.131 61.490 62.100 -0.798 0.000 0.993 45 T CB 0.226 68.290 68.868 -1.340 0.000 0.939 45 T HN 0.234 nan 8.240 nan 0.000 0.449 46 F N 1.621 121.406 119.950 -0.275 0.000 2.450 46 F HA 0.565 5.097 4.527 0.007 0.000 0.332 46 F C 0.111 175.663 175.800 -0.413 0.000 1.093 46 F CA -0.962 56.909 58.000 -0.215 0.000 1.003 46 F CB 1.393 40.405 39.000 0.019 0.000 1.151 46 F HN 0.176 nan 8.300 nan 0.000 0.474 47 V N 3.640 123.456 119.914 -0.163 0.000 2.398 47 V HA 0.214 4.344 4.120 0.016 0.000 0.286 47 V C 0.265 176.187 176.094 -0.287 0.000 1.026 47 V CA -0.653 61.497 62.300 -0.249 0.000 0.868 47 V CB 1.225 33.046 31.823 -0.004 0.000 0.982 47 V HN 0.745 nan 8.190 nan 0.000 0.443 48 H N 1.270 120.379 119.070 0.066 0.000 2.551 48 H HA 0.287 4.851 4.556 0.014 0.000 0.271 48 H C 0.549 175.891 175.328 0.023 0.000 0.984 48 H CA -0.242 55.826 56.048 0.034 0.000 1.164 48 H CB 0.522 30.279 29.762 -0.008 0.000 1.437 48 H HN 0.561 nan 8.280 nan 0.000 0.550 49 E N 1.618 121.866 120.200 0.079 0.000 2.392 49 E HA 0.072 4.431 4.350 0.016 0.000 0.256 49 E C 0.712 177.342 176.600 0.049 0.000 1.145 49 E CA -0.203 56.229 56.400 0.053 0.000 0.929 49 E CB 0.976 30.692 29.700 0.028 0.000 0.998 49 E HN 0.274 nan 8.360 nan 0.000 0.442 50 S N 0.608 116.330 115.700 0.036 0.000 2.569 50 S HA -0.071 4.409 4.470 0.016 0.000 0.274 50 S C 1.176 175.793 174.600 0.028 0.000 1.353 50 S CA -0.546 57.672 58.200 0.031 0.000 1.023 50 S CB 0.461 63.673 63.200 0.020 0.000 0.876 50 S HN 0.500 nan 8.310 nan 0.000 0.540 51 L N 1.977 123.217 121.223 0.028 0.000 2.131 51 L HA 0.050 4.400 4.340 0.016 0.000 0.210 51 L C 2.491 179.368 176.870 0.012 0.000 1.092 51 L CA 2.258 57.112 54.840 0.024 0.000 0.759 51 L CB -1.573 40.500 42.059 0.024 0.000 0.903 51 L HN 0.939 nan 8.230 nan 0.000 0.435 52 A N -0.947 121.879 122.820 0.009 0.000 1.898 52 A HA -0.173 4.156 4.320 0.016 0.000 0.216 52 A C 1.972 179.555 177.584 -0.002 0.000 1.181 52 A CA 1.636 53.673 52.037 0.001 0.000 0.620 52 A CB -0.720 18.281 19.000 0.002 0.000 0.819 52 A HN 0.487 nan 8.150 nan 0.000 0.442 53 D N -0.355 120.047 120.400 0.003 0.000 2.178 53 D HA -0.087 4.563 4.640 0.016 0.000 0.201 53 D C 1.949 178.246 176.300 -0.004 0.000 0.980 53 D CA 1.283 55.283 54.000 -0.000 0.000 0.842 53 D CB -0.197 40.606 40.800 0.004 0.000 0.948 53 D HN 0.235 nan 8.370 nan 0.000 0.472 54 V N 0.817 120.733 119.914 0.002 0.000 2.591 54 V HA -0.114 4.016 4.120 0.016 0.000 0.249 54 V C 2.194 178.278 176.094 -0.016 0.000 1.053 54 V CA 1.103 63.403 62.300 -0.000 0.000 1.068 54 V CB -0.199 31.635 31.823 0.019 0.000 0.689 54 V HN 0.159 nan 8.190 nan 0.000 0.462 55 K N 0.640 121.030 120.400 -0.017 0.000 2.211 55 K HA -0.033 4.297 4.320 0.016 0.000 0.203 55 K C 2.205 178.771 176.600 -0.057 0.000 1.050 55 K CA 1.277 57.543 56.287 -0.034 0.000 0.945 55 K CB -0.271 32.213 32.500 -0.026 0.000 0.732 55 K HN 0.462 nan 8.250 nan 0.000 0.451 56 A N 1.254 124.048 122.820 -0.044 0.000 2.015 56 A HA -0.076 4.254 4.320 0.016 0.000 0.219 56 A C 2.285 179.828 177.584 -0.068 0.000 1.163 56 A CA 0.891 52.897 52.037 -0.052 0.000 0.646 56 A CB -0.489 18.493 19.000 -0.029 0.000 0.806 56 A HN 0.047 nan 8.150 nan 0.000 0.448 57 V N -0.668 119.213 119.914 -0.055 0.000 2.546 57 V HA -0.355 3.775 4.120 0.016 0.000 0.254 57 V C 2.323 178.342 176.094 -0.125 0.000 1.076 57 V CA 1.909 64.182 62.300 -0.044 0.000 1.087 57 V CB -1.299 30.511 31.823 -0.022 0.000 0.674 57 V HN 0.701 nan 8.190 nan 0.000 0.470 58 c N -0.344 118.111 118.600 -0.242 0.000 2.460 58 c HA -0.017 4.563 4.570 0.016 0.000 0.291 58 c C 2.442 176.113 174.090 -0.698 0.000 1.493 58 c CA 1.041 57.017 56.329 -0.588 0.000 1.748 58 c CB -1.486 40.797 42.510 -0.379 0.000 1.656 58 c HN 0.554 nan 8.230 nan 0.000 0.576 59 S N -0.767 114.741 115.700 -0.321 0.000 2.629 59 S HA 0.131 4.611 4.470 0.016 0.000 0.236 59 S C 0.878 175.452 174.600 -0.043 0.000 1.010 59 S CA -0.114 57.980 58.200 -0.176 0.000 0.981 59 S CB 0.255 63.396 63.200 -0.098 0.000 0.919 59 S HN 0.687 nan 8.310 nan 0.000 0.514 60 Q N 1.053 120.861 119.800 0.013 0.000 3.058 60 Q HA 0.358 4.708 4.340 0.016 0.000 0.200 60 Q C -0.024 176.082 176.000 0.177 0.000 1.157 60 Q CA -0.709 55.145 55.803 0.086 0.000 0.438 60 Q CB 0.300 29.074 28.738 0.061 0.000 5.373 60 Q HN 0.008 nan 8.270 nan 0.000 0.311 61 K N 2.146 122.626 120.400 0.133 0.000 2.338 61 K HA 0.071 4.401 4.320 0.016 0.000 0.290 61 K C -0.773 175.858 176.600 0.051 0.000 1.069 61 K CA 0.068 56.406 56.287 0.084 0.000 0.941 61 K CB 0.420 32.936 32.500 0.026 0.000 1.023 61 K HN 0.195 nan 8.250 nan 0.000 0.477 62 K N 3.701 124.093 120.400 -0.013 0.000 2.416 62 K HA 0.066 4.396 4.320 0.016 0.000 0.283 62 K C -0.441 176.025 176.600 -0.222 0.000 1.037 62 K CA -0.400 55.719 56.287 -0.281 0.000 0.995 62 K CB 0.498 32.862 32.500 -0.225 0.000 0.938 62 K HN 0.438 nan 8.250 nan 0.000 0.475 63 V N 0.152 119.900 119.914 -0.276 0.000 3.102 63 V HA 0.524 4.654 4.120 0.016 0.000 0.312 63 V C -0.400 175.592 176.094 -0.169 0.000 1.135 63 V CA -1.044 61.155 62.300 -0.169 0.000 1.022 63 V CB 1.818 33.570 31.823 -0.120 0.000 1.056 63 V HN 0.678 nan 8.190 nan 0.000 0.436 64 T N 1.208 115.697 114.554 -0.110 0.000 2.897 64 T HA 0.387 4.746 4.350 0.016 0.000 0.294 64 T C 0.159 174.821 174.700 -0.064 0.000 1.004 64 T CA -0.085 61.964 62.100 -0.085 0.000 1.106 64 T CB 0.653 69.486 68.868 -0.058 0.000 0.949 64 T HN 0.982 nan 8.240 nan 0.000 0.520 65 c N 3.573 122.146 118.600 -0.044 0.000 2.657 65 c HA 0.172 4.752 4.570 0.016 0.000 0.404 65 c C 2.223 176.316 174.090 0.006 0.000 1.291 65 c CA -0.915 55.412 56.329 -0.004 0.000 2.218 65 c CB 0.153 42.681 42.510 0.030 0.000 2.687 65 c HN 0.856 nan 8.230 nan 0.000 0.634 66 K N 2.463 122.880 120.400 0.028 0.000 2.113 66 K HA -0.164 4.166 4.320 0.016 0.000 0.208 66 K C 1.324 177.934 176.600 0.016 0.000 1.047 66 K CA 1.815 58.117 56.287 0.024 0.000 0.928 66 K CB -0.497 32.029 32.500 0.044 0.000 0.716 66 K HN 0.855 nan 8.250 nan 0.000 0.446 67 N N -0.612 118.099 118.700 0.017 0.000 2.383 67 N HA 0.026 4.776 4.740 0.016 0.000 0.192 67 N C 0.947 176.450 175.510 -0.012 0.000 1.141 67 N CA 0.870 53.919 53.050 -0.002 0.000 0.851 67 N CB 0.343 38.819 38.487 -0.018 0.000 0.976 67 N HN 0.235 nan 8.380 nan 0.000 0.465 68 G N -0.873 107.920 108.800 -0.012 0.000 2.175 68 G HA2 -0.295 3.674 3.960 0.016 0.000 0.244 68 G HA3 -0.295 3.674 3.960 0.016 0.000 0.244 68 G C -0.165 174.720 174.900 -0.024 0.000 0.982 68 G CA 0.080 45.170 45.100 -0.018 0.000 0.641 68 G HN 0.488 nan 8.290 nan 0.000 0.527 69 Q N -0.157 119.628 119.800 -0.024 0.000 2.382 69 Q HA 0.515 4.865 4.340 0.016 0.000 0.229 69 Q C 1.472 177.449 176.000 -0.038 0.000 1.006 69 Q CA 0.698 56.485 55.803 -0.027 0.000 0.916 69 Q CB 0.562 29.285 28.738 -0.025 0.000 1.235 69 Q HN 0.454 nan 8.270 nan 0.000 0.512 70 T N -3.003 111.525 114.554 -0.043 0.000 3.084 70 T HA 0.052 4.412 4.350 0.016 0.000 0.270 70 T C 0.366 174.998 174.700 -0.114 0.000 1.008 70 T CA -0.403 61.651 62.100 -0.076 0.000 0.900 70 T CB -0.045 68.787 68.868 -0.060 0.000 1.084 70 T HN 0.583 nan 8.240 nan 0.000 0.538 71 N N 0.825 119.486 118.700 -0.066 0.000 2.378 71 N HA 0.162 4.912 4.740 0.016 0.000 0.243 71 N C -0.427 175.046 175.510 -0.063 0.000 1.137 71 N CA -0.460 52.574 53.050 -0.027 0.000 0.862 71 N CB -0.855 37.681 38.487 0.083 0.000 1.116 71 N HN 0.305 nan 8.380 nan 0.000 0.499 72 c N 0.490 118.946 118.600 -0.240 0.000 2.365 72 c HA 0.569 5.149 4.570 0.016 0.000 0.349 72 c C -0.643 173.129 174.090 -0.530 0.000 1.191 72 c CA -0.511 55.705 56.329 -0.187 0.000 2.114 72 c CB -0.233 42.215 42.510 -0.103 0.000 2.367 72 c HN 0.412 nan 8.230 nan 0.000 0.530 73 Y N 0.838 121.104 120.300 -0.057 0.000 2.406 73 Y HA 0.477 5.036 4.550 0.016 0.000 0.340 73 Y C 0.048 175.903 175.900 -0.076 0.000 0.975 73 Y CA -0.417 57.650 58.100 -0.055 0.000 1.056 73 Y CB 1.115 39.548 38.460 -0.045 0.000 1.210 73 Y HN 0.635 nan 8.280 nan 0.000 0.448 74 Q N 1.957 121.787 119.800 0.051 0.000 2.222 74 Q HA 0.530 4.880 4.340 0.016 0.000 0.252 74 Q C -0.400 175.636 176.000 0.061 0.000 0.926 74 Q CA -0.806 55.008 55.803 0.018 0.000 0.899 74 Q CB 1.241 29.970 28.738 -0.015 0.000 1.250 74 Q HN 0.787 nan 8.270 nan 0.000 0.441 75 S N 2.926 118.668 115.700 0.070 0.000 2.565 75 S HA 0.196 4.676 4.470 0.016 0.000 0.276 75 S C 0.579 175.282 174.600 0.172 0.000 1.326 75 S CA -0.714 57.540 58.200 0.089 0.000 1.045 75 S CB 1.202 64.432 63.200 0.050 0.000 0.918 75 S HN 0.663 nan 8.310 nan 0.000 0.505 76 K N 1.831 122.303 120.400 0.120 0.000 2.057 76 K HA 0.101 4.431 4.320 0.016 0.000 0.206 76 K C 0.627 177.350 176.600 0.205 0.000 1.050 76 K CA 0.820 57.186 56.287 0.132 0.000 0.935 76 K CB -0.646 31.896 32.500 0.071 0.000 0.715 76 K HN 0.631 nan 8.250 nan 0.000 0.439 77 S N 0.750 116.511 115.700 0.100 0.000 2.651 77 S HA 0.229 4.709 4.470 0.016 0.000 0.291 77 S C -0.066 174.374 174.600 -0.266 0.000 1.141 77 S CA -0.806 57.386 58.200 -0.013 0.000 1.027 77 S CB 1.796 64.982 63.200 -0.023 0.000 1.043 77 S HN 0.375 nan 8.310 nan 0.000 0.530 78 T N 0.339 114.622 114.554 -0.451 0.000 2.884 78 T HA 0.538 4.898 4.350 0.016 0.000 0.298 78 T C -0.181 174.395 174.700 -0.207 0.000 0.998 78 T CA -0.417 61.372 62.100 -0.519 0.000 1.124 78 T CB -0.137 68.503 68.868 -0.379 0.000 0.931 78 T HN 0.456 nan 8.240 nan 0.000 0.531 79 M N 1.956 121.471 119.600 -0.141 0.000 2.664 79 M HA 0.428 4.918 4.480 0.016 0.000 0.314 79 M C 0.287 176.574 176.300 -0.021 0.000 1.200 79 M CA -0.953 54.315 55.300 -0.053 0.000 0.916 79 M CB 2.449 35.035 32.600 -0.024 0.000 1.717 79 M HN 0.543 nan 8.290 nan 0.000 0.470 80 R N 2.423 122.930 120.500 0.011 0.000 2.296 80 R HA 0.486 4.836 4.340 0.016 0.000 0.323 80 R C -0.689 175.625 176.300 0.022 0.000 1.067 80 R CA 0.077 56.210 56.100 0.056 0.000 0.946 80 R CB -0.053 30.312 30.300 0.107 0.000 0.991 80 R HN 0.577 nan 8.270 nan 0.000 0.448 81 I N -1.673 118.903 120.570 0.009 0.000 3.042 81 I HA 0.606 4.786 4.170 0.016 0.000 0.310 81 I C -0.687 175.432 176.117 0.002 0.000 1.117 81 I CA -0.893 60.337 61.300 -0.117 0.000 1.003 81 I CB 2.779 40.749 38.000 -0.051 0.000 1.228 81 I HN 0.199 nan 8.210 nan 0.000 0.443 82 T N 1.386 115.935 114.554 -0.009 0.000 2.848 82 T HA 0.352 4.712 4.350 0.016 0.000 0.285 82 T C -1.143 173.599 174.700 0.071 0.000 0.995 82 T CA -0.353 61.824 62.100 0.129 0.000 0.970 82 T CB 1.313 70.350 68.868 0.281 0.000 0.976 82 T HN 0.502 nan 8.240 nan 0.000 0.441 83 D N 1.735 122.164 120.400 0.049 0.000 2.232 83 D HA 0.373 5.023 4.640 0.016 0.000 0.242 83 D C -0.561 175.783 176.300 0.072 0.000 1.093 83 D CA -0.298 53.703 54.000 0.002 0.000 0.845 83 D CB 0.990 41.792 40.800 0.003 0.000 1.124 83 D HN 0.503 nan 8.370 nan 0.000 0.467 84 c N 3.897 122.519 118.600 0.037 0.000 2.264 84 c HA 0.477 5.057 4.570 0.016 0.000 0.322 84 c C 0.392 174.570 174.090 0.147 0.000 1.210 84 c CA -0.840 55.540 56.329 0.086 0.000 1.539 84 c CB -0.505 41.979 42.510 -0.043 0.000 2.167 84 c HN 0.345 nan 8.230 nan 0.000 0.463 85 R N 1.554 122.198 120.500 0.241 0.000 2.437 85 R HA 0.389 4.739 4.340 0.016 0.000 0.310 85 R C -0.195 176.247 176.300 0.236 0.000 0.955 85 R CA -0.388 55.843 56.100 0.217 0.000 0.851 85 R CB 1.477 31.843 30.300 0.111 0.000 1.161 85 R HN 0.724 nan 8.270 nan 0.000 0.446 86 E N 2.189 122.473 120.200 0.140 0.000 2.415 86 E HA -0.033 4.327 4.350 0.016 0.000 0.263 86 E C -0.008 176.531 176.600 -0.103 0.000 0.995 86 E CA 0.068 56.363 56.400 -0.175 0.000 0.915 86 E CB 0.729 30.339 29.700 -0.151 0.000 0.951 86 E HN 0.593 nan 8.360 nan 0.000 0.449 87 T N 0.851 115.316 114.554 -0.149 0.000 2.770 87 T HA 0.299 4.659 4.350 0.016 0.000 0.281 87 T C 1.340 176.004 174.700 -0.061 0.000 0.981 87 T CA -0.299 61.760 62.100 -0.068 0.000 0.955 87 T CB 1.296 70.133 68.868 -0.053 0.000 1.060 87 T HN 0.476 nan 8.240 nan 0.000 0.531 88 G N 0.612 109.392 108.800 -0.033 0.000 2.433 88 G HA2 -0.213 3.757 3.960 0.016 0.000 0.216 88 G HA3 -0.213 3.757 3.960 0.016 0.000 0.216 88 G C 1.753 176.635 174.900 -0.030 0.000 1.186 88 G CA 1.040 46.126 45.100 -0.025 0.000 0.779 88 G HN 1.030 nan 8.290 nan 0.000 0.543 89 S N -0.275 115.406 115.700 -0.033 0.000 2.595 89 S HA 0.134 4.614 4.470 0.016 0.000 0.235 89 S C 1.242 175.814 174.600 -0.046 0.000 0.974 89 S CA 0.631 58.812 58.200 -0.032 0.000 0.942 89 S CB -0.179 63.004 63.200 -0.028 0.000 0.766 89 S HN 0.268 nan 8.310 nan 0.000 0.536 90 S N 1.594 117.252 115.700 -0.071 0.000 2.528 90 S HA 0.422 4.902 4.470 0.016 0.000 0.277 90 S C -0.512 174.057 174.600 -0.051 0.000 1.297 90 S CA -0.516 57.626 58.200 -0.096 0.000 1.052 90 S CB 0.388 63.475 63.200 -0.187 0.000 0.917 90 S HN 0.527 nan 8.310 nan 0.000 0.492 91 K N 3.904 124.286 120.400 -0.030 0.000 2.619 91 K HA 0.158 4.487 4.320 0.016 0.000 0.251 91 K C -1.587 175.039 176.600 0.044 0.000 0.987 91 K CA -0.688 55.607 56.287 0.013 0.000 0.844 91 K CB 0.886 33.386 32.500 -0.001 0.000 1.237 91 K HN 0.720 nan 8.250 nan 0.000 0.447 92 Y N 5.618 125.904 120.300 -0.024 0.000 2.811 92 Y HA -0.002 4.547 4.550 -0.000 0.000 0.334 92 Y C -1.566 174.330 175.900 -0.006 0.000 1.247 92 Y CA -0.377 57.717 58.100 -0.010 0.000 1.526 92 Y CB 0.785 39.245 38.460 -0.001 0.000 1.284 92 Y HN 0.480 nan 8.280 nan 0.000 0.586 93 P HA 0.121 nan 4.420 nan 0.000 0.262 93 P C -1.189 175.923 177.300 -0.314 0.000 1.651 93 P CA 0.115 62.674 63.100 -0.901 0.000 1.119 93 P CB -0.018 30.885 31.700 -1.329 0.000 1.552 94 N N 0.552 119.155 118.700 -0.161 0.000 3.034 94 N HA 0.143 4.893 4.740 0.016 0.000 0.265 94 N C -0.436 175.039 175.510 -0.058 0.000 1.166 94 N CA -0.396 52.602 53.050 -0.087 0.000 1.081 94 N CB 0.213 38.661 38.487 -0.066 0.000 1.378 94 N HN 0.134 nan 8.380 nan 0.000 0.520 95 c N 2.123 120.707 118.600 -0.027 0.000 2.566 95 c HA 0.499 5.079 4.570 0.016 0.000 0.393 95 c C 0.941 174.955 174.090 -0.126 0.000 1.309 95 c CA -0.493 55.805 56.329 -0.052 0.000 1.801 95 c CB -1.283 41.303 42.510 0.125 0.000 2.493 95 c HN 0.555 nan 8.230 nan 0.000 0.575 96 A N 3.862 126.484 122.820 -0.329 0.000 2.401 96 A HA 0.900 5.229 4.320 0.016 0.000 0.310 96 A C -1.484 175.793 177.584 -0.512 0.000 1.075 96 A CA -0.373 51.519 52.037 -0.241 0.000 0.746 96 A CB 0.922 19.854 19.000 -0.113 0.000 1.277 96 A HN 0.773 nan 8.150 nan 0.000 0.425 97 Y N 0.165 120.485 120.300 0.033 0.000 2.504 97 Y HA 0.496 5.053 4.550 0.013 0.000 0.344 97 Y C 0.108 176.036 175.900 0.047 0.000 1.023 97 Y CA -0.635 57.490 58.100 0.042 0.000 1.020 97 Y CB 2.298 40.792 38.460 0.056 0.000 1.282 97 Y HN 0.749 nan 8.280 nan 0.000 0.454 98 K N 1.043 121.561 120.400 0.196 0.000 2.205 98 K HA 0.470 4.799 4.320 0.016 0.000 0.279 98 K C -0.859 175.842 176.600 0.169 0.000 1.027 98 K CA -0.252 56.120 56.287 0.141 0.000 0.932 98 K CB 0.787 33.343 32.500 0.093 0.000 1.032 98 K HN 0.694 nan 8.250 nan 0.000 0.466 99 T N 3.203 117.845 114.554 0.146 0.000 2.743 99 T HA 0.225 4.585 4.350 0.016 0.000 0.292 99 T C -0.993 173.769 174.700 0.103 0.000 0.972 99 T CA -0.356 61.837 62.100 0.155 0.000 0.967 99 T CB 1.097 70.068 68.868 0.173 0.000 0.926 99 T HN 0.544 nan 8.240 nan 0.000 0.459 100 T N 5.031 119.642 114.554 0.095 0.000 2.815 100 T HA 0.330 4.690 4.350 0.016 0.000 0.289 100 T C -0.283 174.449 174.700 0.052 0.000 1.000 100 T CA -0.813 61.324 62.100 0.061 0.000 0.958 100 T CB 1.095 69.996 68.868 0.054 0.000 0.944 100 T HN 0.483 nan 8.240 nan 0.000 0.442 101 Q N 2.479 122.297 119.800 0.031 0.000 2.303 101 Q HA 0.686 5.036 4.340 0.016 0.000 0.257 101 Q C -0.288 175.727 176.000 0.025 0.000 0.941 101 Q CA -0.876 54.943 55.803 0.026 0.000 0.931 101 Q CB 1.739 30.471 28.738 -0.011 0.000 1.215 101 Q HN 0.586 nan 8.270 nan 0.000 0.437 102 V N -0.959 118.975 119.914 0.033 0.000 3.159 102 V HA 0.537 4.667 4.120 0.016 0.000 0.308 102 V C -0.928 175.182 176.094 0.027 0.000 1.190 102 V CA -1.205 61.112 62.300 0.028 0.000 1.037 102 V CB 2.302 34.145 31.823 0.032 0.000 1.060 102 V HN 0.750 nan 8.190 nan 0.000 0.437 103 E N 1.122 121.331 120.200 0.015 0.000 2.114 103 E HA 0.645 5.004 4.350 0.016 0.000 0.266 103 E C -0.989 175.600 176.600 -0.018 0.000 0.896 103 E CA -0.516 55.881 56.400 -0.005 0.000 0.750 103 E CB 1.404 31.096 29.700 -0.012 0.000 1.121 103 E HN 0.722 nan 8.360 nan 0.000 0.413 104 K N 1.611 121.992 120.400 -0.031 0.000 2.499 104 K HA 0.369 4.698 4.320 0.016 0.000 0.277 104 K C -1.315 175.222 176.600 -0.104 0.000 1.025 104 K CA -1.045 55.231 56.287 -0.019 0.000 0.900 104 K CB 1.247 33.788 32.500 0.069 0.000 1.494 104 K HN 0.423 nan 8.250 nan 0.000 0.442 105 H N 0.801 119.884 119.070 0.021 0.000 2.629 105 H HA 0.276 4.841 4.556 0.016 0.000 0.357 105 H C -0.055 175.268 175.328 -0.008 0.000 1.121 105 H CA -0.249 55.801 56.048 0.004 0.000 1.406 105 H CB 0.383 30.141 29.762 -0.008 0.000 1.456 105 H HN 0.381 nan 8.280 nan 0.000 0.579 106 I N 0.048 120.641 120.570 0.038 0.000 2.607 106 I HA 0.551 4.731 4.170 0.016 0.000 0.305 106 I C -0.758 175.238 176.117 -0.202 0.000 0.995 106 I CA -0.933 60.299 61.300 -0.115 0.000 1.148 106 I CB 1.630 39.534 38.000 -0.161 0.000 1.323 106 I HN 0.365 nan 8.210 nan 0.000 0.461 107 I N 5.307 125.636 120.570 -0.402 0.000 2.436 107 I HA 0.521 4.701 4.170 0.016 0.000 0.289 107 I C -0.345 175.468 176.117 -0.506 0.000 1.010 107 I CA -0.921 60.188 61.300 -0.319 0.000 1.098 107 I CB 1.979 39.854 38.000 -0.208 0.000 1.266 107 I HN 0.557 nan 8.210 nan 0.000 0.434 108 V N 2.555 122.293 119.914 -0.293 0.000 3.001 108 V HA 0.952 5.082 4.120 0.016 0.000 0.314 108 V C -0.079 175.988 176.094 -0.045 0.000 1.099 108 V CA -0.744 61.397 62.300 -0.265 0.000 0.989 108 V CB 1.662 33.381 31.823 -0.173 0.000 1.040 108 V HN 0.762 nan 8.190 nan 0.000 0.434 109 A N 1.437 124.278 122.820 0.034 0.000 2.293 109 A HA 0.819 5.149 4.320 0.016 0.000 0.302 109 A C -0.151 177.527 177.584 0.158 0.000 1.119 109 A CA -0.341 51.799 52.037 0.171 0.000 0.823 109 A CB 0.793 19.951 19.000 0.263 0.000 1.097 109 A HN 1.193 nan 8.150 nan 0.000 0.491 110 c N -0.006 118.711 118.600 0.195 0.000 2.707 110 c HA 1.001 5.581 4.570 0.016 0.000 0.313 110 c C 0.619 174.765 174.090 0.092 0.000 1.209 110 c CA 0.165 56.557 56.329 0.105 0.000 1.635 110 c CB 1.401 43.915 42.510 0.007 0.000 2.206 110 c HN 1.385 nan 8.230 nan 0.000 0.485 111 G N 0.048 108.875 108.800 0.046 0.000 2.523 111 G HA2 0.761 4.731 3.960 0.016 0.000 0.291 111 G HA3 0.761 4.731 3.960 0.016 0.000 0.291 111 G C -0.534 174.378 174.900 0.020 0.000 1.450 111 G CA 0.614 45.738 45.100 0.040 0.000 0.790 111 G HN 2.007 nan 8.290 nan 0.000 0.496 112 G N -0.667 108.143 108.800 0.017 0.000 2.728 112 G HA2 0.289 4.258 3.960 0.016 0.000 0.294 112 G HA3 0.289 4.258 3.960 0.016 0.000 0.294 112 G C -0.374 174.528 174.900 0.003 0.000 1.342 112 G CA 0.218 45.323 45.100 0.009 0.000 0.866 112 G HN 1.250 nan 8.290 nan 0.000 0.534 113 K N 1.052 121.452 120.400 0.001 0.000 2.640 113 K HA 0.511 4.841 4.320 0.016 0.000 0.245 113 K C -1.920 174.677 176.600 -0.005 0.000 0.962 113 K CA -1.257 55.028 56.287 -0.003 0.000 0.896 113 K CB 1.343 33.843 32.500 -0.001 0.000 1.147 113 K HN 0.700 nan 8.250 nan 0.000 0.445 114 P HA 0.102 nan 4.420 nan 0.000 0.277 114 P C -0.536 176.751 177.300 -0.021 0.000 1.240 114 P CA -0.505 62.585 63.100 -0.016 0.000 0.798 114 P CB 1.547 33.235 31.700 -0.020 0.000 0.979 115 S N 0.742 116.422 115.700 -0.033 0.000 2.571 115 S HA 0.255 4.735 4.470 0.016 0.000 0.297 115 S C 0.318 174.882 174.600 -0.059 0.000 1.234 115 S CA -0.512 57.661 58.200 -0.045 0.000 1.120 115 S CB -1.170 61.984 63.200 -0.077 0.000 0.923 115 S HN 0.386 nan 8.310 nan 0.000 0.504 116 V N 3.462 123.356 119.914 -0.034 0.000 3.155 116 V HA 0.796 4.925 4.120 0.016 0.000 0.313 116 V C -2.929 173.160 176.094 -0.010 0.000 1.162 116 V CA -3.036 59.246 62.300 -0.030 0.000 1.048 116 V CB 1.183 32.998 31.823 -0.013 0.000 1.092 116 V HN 0.481 nan 8.190 nan 0.000 0.447 117 P HA 0.308 nan 4.420 nan 0.000 0.271 117 P C 0.313 177.639 177.300 0.044 0.000 1.216 117 P CA 0.281 63.392 63.100 0.018 0.000 0.771 117 P CB 0.968 32.674 31.700 0.011 0.000 0.864 118 V N -0.541 119.418 119.914 0.074 0.000 3.382 118 V HA 0.425 4.555 4.120 0.016 0.000 0.296 118 V C -0.261 175.933 176.094 0.166 0.000 1.529 118 V CA 0.041 62.397 62.300 0.094 0.000 1.048 118 V CB -0.817 31.054 31.823 0.081 0.000 0.878 118 V HN 0.649 nan 8.190 nan 0.000 0.442 119 H N -0.285 118.810 119.070 0.042 0.000 3.153 119 H HA 0.507 5.071 4.556 0.015 0.000 0.323 119 H C -2.288 173.084 175.328 0.073 0.000 1.096 119 H CA -0.881 55.201 56.048 0.056 0.000 1.385 119 H CB 1.339 31.122 29.762 0.036 0.000 2.027 119 H HN 0.113 nan 8.280 nan 0.000 0.499 120 F N 4.535 124.187 119.950 -0.496 0.000 2.404 120 F HA 0.245 4.783 4.527 0.018 0.000 0.358 120 F C 0.644 175.969 175.800 -0.792 0.000 1.120 120 F CA -0.144 57.564 58.000 -0.487 0.000 1.144 120 F CB 0.987 39.832 39.000 -0.258 0.000 1.133 120 F HN 0.817 nan 8.300 nan 0.000 0.495 121 D N 3.323 123.290 120.400 -0.722 0.000 2.262 121 D HA 0.404 5.054 4.640 0.016 0.000 0.212 121 D C -0.163 176.109 176.300 -0.047 0.000 0.964 121 D CA 1.108 54.916 54.000 -0.321 0.000 0.875 121 D CB 0.462 41.155 40.800 -0.179 0.000 0.996 121 D HN 0.613 nan 8.370 nan 0.000 0.497 122 A N -1.158 121.582 122.820 -0.133 0.000 2.452 122 A HA 0.544 4.874 4.320 0.016 0.000 0.294 122 A C -1.456 176.165 177.584 0.062 0.000 1.010 122 A CA -0.260 51.824 52.037 0.080 0.000 0.613 122 A CB 0.440 19.453 19.000 0.020 0.000 1.363 122 A HN 0.208 nan 8.150 nan 0.000 0.463 123 S N -0.799 114.990 115.700 0.150 0.000 2.549 123 S HA 0.912 5.391 4.470 0.016 0.000 0.280 123 S C -0.308 174.349 174.600 0.095 0.000 1.109 123 S CA 0.010 58.292 58.200 0.138 0.000 0.905 123 S CB 1.160 64.490 63.200 0.216 0.000 1.081 123 S HN 2.344 nan 8.310 nan 0.000 0.477 124 V N 0.000 119.977 119.914 0.104 0.000 2.409 124 V HA 0.000 4.130 4.120 0.016 0.000 0.244 124 V CA 0.000 62.352 62.300 0.087 0.000 1.235 124 V CB 0.000 31.845 31.823 0.037 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556