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 3d8z_1_B 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 2.600 122.812 120.200 0.020 0.000 2.558 2 E HA -0.039 4.306 4.350 -0.009 0.000 0.255 2 E C -0.249 176.370 176.600 0.032 0.000 0.968 2 E CA 0.382 56.797 56.400 0.025 0.000 0.939 2 E CB 0.532 30.246 29.700 0.023 0.000 0.921 2 E HN 0.521 nan 8.360 nan 0.000 0.477 3 T N 1.588 116.164 114.554 0.036 0.000 2.860 3 T HA 0.278 4.622 4.350 -0.009 0.000 0.299 3 T C 1.230 175.965 174.700 0.057 0.000 1.045 3 T CA -0.212 61.912 62.100 0.041 0.000 1.071 3 T CB 1.567 70.458 68.868 0.038 0.000 0.985 3 T HN 0.520 nan 8.240 nan 0.000 0.537 4 A N 1.856 124.712 122.820 0.059 0.000 1.940 4 A HA 0.149 4.464 4.320 -0.009 0.000 0.219 4 A C 2.645 180.300 177.584 0.119 0.000 1.176 4 A CA 1.800 53.889 52.037 0.086 0.000 0.631 4 A CB -1.485 17.556 19.000 0.068 0.000 0.814 4 A HN 1.259 nan 8.150 nan 0.000 0.446 5 A N -0.202 122.667 122.820 0.083 0.000 1.898 5 A HA 0.185 4.499 4.320 -0.009 0.000 0.216 5 A C 2.496 180.172 177.584 0.152 0.000 1.181 5 A CA 2.010 54.104 52.037 0.095 0.000 0.620 5 A CB -0.951 18.072 19.000 0.038 0.000 0.819 5 A HN 1.024 nan 8.150 nan 0.000 0.442 6 A N -0.275 122.608 122.820 0.105 0.000 1.898 6 A HA -0.126 4.189 4.320 -0.009 0.000 0.216 6 A C 2.126 179.766 177.584 0.094 0.000 1.181 6 A CA 1.903 53.994 52.037 0.091 0.000 0.620 6 A CB -0.442 18.592 19.000 0.057 0.000 0.819 6 A HN 0.547 nan 8.150 nan 0.000 0.442 7 K N -1.322 119.136 120.400 0.096 0.000 2.063 7 K HA -0.187 4.128 4.320 -0.009 0.000 0.208 7 K C 1.809 178.461 176.600 0.088 0.000 1.048 7 K CA 1.745 58.075 56.287 0.071 0.000 0.928 7 K CB -0.369 32.177 32.500 0.077 0.000 0.713 7 K HN 0.401 nan 8.250 nan 0.000 0.442 8 F N 2.182 122.170 119.950 0.063 0.000 2.095 8 F HA -0.219 4.303 4.527 -0.007 0.000 0.298 8 F C 1.847 177.701 175.800 0.090 0.000 1.104 8 F CA 1.952 60.033 58.000 0.135 0.000 1.232 8 F CB -0.023 39.061 39.000 0.141 0.000 0.987 8 F HN 0.158 nan 8.300 nan 0.000 0.475 9 E N -0.221 120.107 120.200 0.213 0.000 2.106 9 E HA -0.244 4.101 4.350 -0.009 0.000 0.192 9 E C 2.306 178.890 176.600 -0.027 0.000 0.984 9 E CA 1.064 57.522 56.400 0.096 0.000 0.806 9 E CB -0.291 29.498 29.700 0.148 0.000 0.750 9 E HN 0.419 nan 8.360 nan 0.000 0.458 10 R N 1.087 121.566 120.500 -0.034 0.000 2.073 10 R HA -0.166 4.169 4.340 -0.009 0.000 0.234 10 R C 2.114 178.332 176.300 -0.136 0.000 1.134 10 R CA 1.578 57.644 56.100 -0.057 0.000 0.952 10 R CB 0.069 30.345 30.300 -0.042 0.000 0.850 10 R HN 0.189 nan 8.270 nan 0.000 0.433 11 Q N -1.541 118.056 119.800 -0.338 0.000 2.269 11 Q HA -0.071 4.264 4.340 -0.009 0.000 0.201 11 Q C 0.883 176.256 176.000 -1.046 0.000 0.946 11 Q CA 0.819 56.200 55.803 -0.703 0.000 0.877 11 Q CB 0.452 28.587 28.738 -1.004 0.000 0.963 11 Q HN 0.582 nan 8.270 nan 0.000 0.472 12 H N -2.095 116.654 119.070 -0.535 0.000 3.622 12 H HA 0.256 4.807 4.556 -0.009 0.000 0.259 12 H C 0.014 175.121 175.328 -0.368 0.000 1.145 12 H CA -0.002 55.612 56.048 -0.724 0.000 1.178 12 H CB 0.963 30.025 29.762 -1.166 0.000 1.542 12 H HN 0.076 nan 8.280 nan 0.000 0.586 13 M N 1.564 121.115 119.600 -0.082 0.000 2.129 13 M HA 0.211 4.685 4.480 -0.009 0.000 0.348 13 M C -0.574 175.786 176.300 0.099 0.000 1.116 13 M CA -0.274 55.049 55.300 0.038 0.000 1.022 13 M CB 1.508 34.148 32.600 0.067 0.000 1.599 13 M HN -0.019 nan 8.290 nan 0.000 0.449 14 D N 1.275 121.727 120.400 0.086 0.000 2.468 14 D HA 0.304 4.939 4.640 -0.009 0.000 0.272 14 D C 0.124 176.513 176.300 0.148 0.000 1.221 14 D CA -0.046 54.006 54.000 0.087 0.000 0.860 14 D CB 0.797 41.639 40.800 0.069 0.000 1.190 14 D HN 0.403 nan 8.370 nan 0.000 0.509 15 S N -0.049 115.715 115.700 0.106 0.000 2.603 15 S HA -0.101 4.364 4.470 -0.009 0.000 0.229 15 S C 1.999 176.655 174.600 0.094 0.000 0.972 15 S CA 0.777 59.041 58.200 0.106 0.000 0.935 15 S CB 0.008 63.255 63.200 0.077 0.000 0.769 15 S HN 0.607 nan 8.310 nan 0.000 0.536 16 S N 1.320 117.074 115.700 0.090 0.000 2.355 16 S HA -0.040 4.424 4.470 -0.009 0.000 0.222 16 S C 0.930 175.554 174.600 0.040 0.000 1.031 16 S CA 0.586 58.818 58.200 0.054 0.000 0.993 16 S CB -0.549 62.673 63.200 0.037 0.000 0.859 16 S HN 0.387 nan 8.310 nan 0.000 0.453 17 T N 1.982 116.565 114.554 0.049 0.000 2.855 17 T HA 0.534 4.878 4.350 -0.009 0.000 0.281 17 T C 0.969 175.590 174.700 -0.133 0.000 1.007 17 T CA -0.169 61.898 62.100 -0.055 0.000 1.009 17 T CB 1.746 70.549 68.868 -0.108 0.000 0.983 17 T HN 0.385 nan 8.240 nan 0.000 0.455 18 S N 0.321 115.934 115.700 -0.146 0.000 2.555 18 S HA 0.410 4.875 4.470 -0.009 0.000 0.230 18 S C 0.656 175.068 174.600 -0.312 0.000 0.978 18 S CA 0.076 58.195 58.200 -0.134 0.000 0.934 18 S CB -0.287 62.870 63.200 -0.072 0.000 0.766 18 S HN 1.172 nan 8.310 nan 0.000 0.533 19 A N -0.188 122.270 122.820 -0.603 0.000 2.569 19 A HA 0.712 5.026 4.320 -0.009 0.000 0.292 19 A C -0.693 176.445 177.584 -0.744 0.000 1.032 19 A CA -0.472 51.138 52.037 -0.712 0.000 0.669 19 A CB -0.004 18.810 19.000 -0.310 0.000 1.290 19 A HN 1.053 nan 8.150 nan 0.000 0.422 20 A N 1.167 123.554 122.820 -0.722 0.000 2.444 20 A HA 0.518 4.833 4.320 -0.009 0.000 0.287 20 A C 1.131 178.531 177.584 -0.308 0.000 1.195 20 A CA 0.524 52.125 52.037 -0.727 0.000 0.858 20 A CB -0.608 17.929 19.000 -0.771 0.000 1.117 20 A HN 1.377 nan 8.150 nan 0.000 0.521 21 S N 1.696 117.287 115.700 -0.182 0.000 2.356 21 S HA -0.067 4.397 4.470 -0.009 0.000 0.223 21 S C 1.309 175.887 174.600 -0.038 0.000 1.032 21 S CA 1.373 59.522 58.200 -0.086 0.000 1.005 21 S CB -0.279 62.895 63.200 -0.043 0.000 0.867 21 S HN 1.112 nan 8.310 nan 0.000 0.449 22 S N 0.598 116.305 115.700 0.011 0.000 2.677 22 S HA 0.479 4.944 4.470 -0.009 0.000 0.304 22 S C 0.826 175.464 174.600 0.063 0.000 1.108 22 S CA -0.182 58.037 58.200 0.032 0.000 0.944 22 S CB 1.651 64.874 63.200 0.039 0.000 1.127 22 S HN 0.260 nan 8.310 nan 0.000 0.511 23 S N -0.007 115.725 115.700 0.054 0.000 2.603 23 S HA -0.009 4.455 4.470 -0.009 0.000 0.229 23 S C 0.850 175.506 174.600 0.093 0.000 0.972 23 S CA 0.936 59.178 58.200 0.069 0.000 0.935 23 S CB -0.786 62.443 63.200 0.049 0.000 0.769 23 S HN 0.729 nan 8.310 nan 0.000 0.536 24 N N -0.151 118.603 118.700 0.090 0.000 2.205 24 N HA 0.206 4.941 4.740 -0.009 0.000 0.201 24 N C 0.801 176.358 175.510 0.078 0.000 1.128 24 N CA -0.313 52.783 53.050 0.076 0.000 0.867 24 N CB -0.299 38.213 38.487 0.041 0.000 0.996 24 N HN 0.485 nan 8.380 nan 0.000 0.503 25 Y N 0.330 120.619 120.300 -0.017 0.000 2.069 25 Y HA -0.380 4.165 4.550 -0.009 0.000 0.278 25 Y C 2.082 177.938 175.900 -0.073 0.000 1.175 25 Y CA 1.942 60.010 58.100 -0.053 0.000 1.134 25 Y CB -0.551 37.882 38.460 -0.045 0.000 0.965 25 Y HN 0.143 nan 8.280 nan 0.000 0.498 26 c N 0.796 119.449 118.600 0.089 0.000 2.432 26 c HA -0.187 4.377 4.570 -0.009 0.000 0.277 26 c C 2.526 176.527 174.090 -0.147 0.000 1.249 26 c CA 1.231 57.541 56.329 -0.032 0.000 1.725 26 c CB -1.426 41.165 42.510 0.135 0.000 2.028 26 c HN 0.654 nan 8.230 nan 0.000 0.477 27 N N 0.707 119.423 118.700 0.026 0.000 2.060 27 N HA -0.194 4.541 4.740 -0.009 0.000 0.195 27 N C 1.839 177.314 175.510 -0.057 0.000 1.028 27 N CA 1.404 54.497 53.050 0.072 0.000 0.861 27 N CB -0.695 37.848 38.487 0.094 0.000 1.029 27 N HN 0.611 nan 8.380 nan 0.000 0.428 28 Q N 0.066 119.784 119.800 -0.137 0.000 2.049 28 Q HA -0.017 4.318 4.340 -0.009 0.000 0.198 28 Q C 1.781 177.610 176.000 -0.286 0.000 0.971 28 Q CA 0.944 56.635 55.803 -0.186 0.000 0.833 28 Q CB -0.043 28.580 28.738 -0.192 0.000 0.896 28 Q HN 0.258 nan 8.270 nan 0.000 0.434 29 M N -0.041 119.265 119.600 -0.490 0.000 2.132 29 M HA -0.108 4.367 4.480 -0.009 0.000 0.263 29 M C 2.137 178.243 176.300 -0.324 0.000 1.065 29 M CA 1.080 56.006 55.300 -0.624 0.000 1.122 29 M CB -0.804 31.035 32.600 -1.268 0.000 1.365 29 M HN 0.231 nan 8.290 nan 0.000 0.411 30 M N -0.268 119.180 119.600 -0.253 0.000 2.159 30 M HA -0.184 4.291 4.480 -0.009 0.000 0.263 30 M C 2.055 178.301 176.300 -0.090 0.000 1.063 30 M CA 1.435 56.626 55.300 -0.180 0.000 1.110 30 M CB -1.254 31.043 32.600 -0.504 0.000 1.374 30 M HN 0.281 nan 8.290 nan 0.000 0.411 31 K N 0.474 120.824 120.400 -0.083 0.000 2.001 31 K HA -0.127 4.188 4.320 -0.009 0.000 0.208 31 K C 2.088 178.655 176.600 -0.055 0.000 1.048 31 K CA 1.923 58.186 56.287 -0.040 0.000 0.932 31 K CB -0.049 32.431 32.500 -0.035 0.000 0.715 31 K HN 0.349 nan 8.250 nan 0.000 0.437 32 S N 0.188 115.829 115.700 -0.097 0.000 2.474 32 S HA -0.009 4.456 4.470 -0.009 0.000 0.235 32 S C 1.449 176.004 174.600 -0.074 0.000 0.997 32 S CA 0.374 58.519 58.200 -0.092 0.000 0.949 32 S CB -0.032 63.092 63.200 -0.126 0.000 0.766 32 S HN 0.227 nan 8.310 nan 0.000 0.517 33 R N 1.300 121.760 120.500 -0.066 0.000 2.359 33 R HA 0.293 4.627 4.340 -0.009 0.000 0.231 33 R C -0.155 176.127 176.300 -0.029 0.000 0.913 33 R CA 0.016 56.096 56.100 -0.034 0.000 1.075 33 R CB -0.945 29.367 30.300 0.021 0.000 1.087 33 R HN 0.411 nan 8.270 nan 0.000 0.515 34 N N 0.305 118.992 118.700 -0.023 0.000 2.815 34 N HA -0.146 4.588 4.740 -0.009 0.000 0.249 34 N C 0.088 175.597 175.510 -0.001 0.000 1.114 34 N CA 0.591 53.637 53.050 -0.007 0.000 0.717 34 N CB -1.597 36.885 38.487 -0.008 0.000 1.074 34 N HN 0.279 nan 8.380 nan 0.000 0.555 35 L N -0.503 120.718 121.223 -0.004 0.000 2.728 35 L HA 0.208 4.543 4.340 -0.009 0.000 0.238 35 L C 1.340 178.253 176.870 0.071 0.000 1.143 35 L CA 0.886 55.727 54.840 0.001 0.000 0.937 35 L CB 0.142 42.169 42.059 -0.054 0.000 1.225 35 L HN 0.268 nan 8.230 nan 0.000 0.507 36 T N -5.743 108.871 114.554 0.100 0.000 3.231 36 T HA 0.131 4.476 4.350 -0.009 0.000 0.292 36 T C 1.355 176.188 174.700 0.223 0.000 1.001 36 T CA -0.435 61.779 62.100 0.189 0.000 0.920 36 T CB 0.433 69.423 68.868 0.203 0.000 1.140 36 T HN -0.108 nan 8.240 nan 0.000 0.525 37 K N 1.835 122.323 120.400 0.147 0.000 1.984 37 K HA -0.040 4.275 4.320 -0.009 0.000 0.209 37 K C 1.041 177.768 176.600 0.211 0.000 1.046 37 K CA 1.650 58.025 56.287 0.146 0.000 0.934 37 K CB -0.156 32.385 32.500 0.069 0.000 0.717 37 K HN 0.340 nan 8.250 nan 0.000 0.438 38 D N -0.213 120.225 120.400 0.063 0.000 2.379 38 D HA 0.017 4.652 4.640 -0.009 0.000 0.218 38 D C 0.178 176.135 176.300 -0.571 0.000 1.006 38 D CA 0.402 54.333 54.000 -0.115 0.000 0.893 38 D CB 0.644 41.389 40.800 -0.091 0.000 1.019 38 D HN 0.209 nan 8.370 nan 0.000 0.503 39 R N -1.028 119.259 120.500 -0.354 0.000 2.764 39 R HA 0.499 4.833 4.340 -0.009 0.000 0.270 39 R C -1.155 175.149 176.300 0.007 0.000 1.014 39 R CA -0.679 55.184 56.100 -0.395 0.000 0.904 39 R CB 0.376 30.522 30.300 -0.256 0.000 1.236 39 R HN -0.243 nan 8.270 nan 0.000 0.466 40 c N 1.617 120.281 118.600 0.107 0.000 2.540 40 c HA 0.308 4.873 4.570 -0.009 0.000 0.377 40 c C 0.335 174.512 174.090 0.145 0.000 1.274 40 c CA -0.423 56.016 56.329 0.184 0.000 1.718 40 c CB -0.655 41.925 42.510 0.117 0.000 2.391 40 c HN 0.707 nan 8.230 nan 0.000 0.565 41 K N 4.748 125.258 120.400 0.183 0.000 2.402 41 K HA 0.063 4.378 4.320 -0.009 0.000 0.285 41 K C -1.570 175.163 176.600 0.222 0.000 1.054 41 K CA -0.777 55.590 56.287 0.134 0.000 1.001 41 K CB 0.729 33.266 32.500 0.061 0.000 0.946 41 K HN 0.368 nan 8.250 nan 0.000 0.473 42 P HA -0.138 nan 4.420 nan 0.000 0.214 42 P C -0.493 176.920 177.300 0.188 0.000 1.162 42 P CA 0.692 63.869 63.100 0.129 0.000 0.879 42 P CB 0.302 32.040 31.700 0.064 0.000 0.786 43 V N -0.664 119.324 119.914 0.122 0.000 2.638 43 V HA 0.522 4.637 4.120 -0.009 0.000 0.306 43 V C -0.640 175.456 176.094 0.002 0.000 1.052 43 V CA -0.562 61.789 62.300 0.084 0.000 0.885 43 V CB 1.670 33.530 31.823 0.062 0.000 0.999 43 V HN -0.023 nan 8.190 nan 0.000 0.424 44 N N 1.434 120.087 118.700 -0.079 0.000 2.371 44 N HA 0.562 5.297 4.740 -0.009 0.000 0.280 44 N C -1.189 174.091 175.510 -0.384 0.000 1.084 44 N CA -0.270 52.623 53.050 -0.263 0.000 0.892 44 N CB 2.364 40.605 38.487 -0.410 0.000 1.653 44 N HN 0.624 nan 8.380 nan 0.000 0.480 45 T N 2.594 116.823 114.554 -0.542 0.000 2.797 45 T HA 0.519 4.864 4.350 -0.009 0.000 0.279 45 T C -0.974 173.266 174.700 -0.766 0.000 0.991 45 T CA -0.146 61.586 62.100 -0.613 0.000 0.979 45 T CB 0.217 68.568 68.868 -0.863 0.000 0.943 45 T HN 0.244 nan 8.240 nan 0.000 0.444 46 F N 1.611 121.382 119.950 -0.298 0.000 2.443 46 F HA 0.576 5.097 4.527 -0.009 0.000 0.335 46 F C 0.084 175.616 175.800 -0.447 0.000 1.104 46 F CA -1.018 56.789 58.000 -0.320 0.000 1.013 46 F CB 1.399 40.288 39.000 -0.184 0.000 1.136 46 F HN 0.171 nan 8.300 nan 0.000 0.470 47 V N 3.177 122.976 119.914 -0.190 0.000 2.398 47 V HA 0.251 4.366 4.120 -0.009 0.000 0.286 47 V C -0.229 175.738 176.094 -0.212 0.000 1.026 47 V CA -0.827 61.373 62.300 -0.166 0.000 0.868 47 V CB 1.085 32.927 31.823 0.032 0.000 0.982 47 V HN 0.639 nan 8.190 nan 0.000 0.443 48 H N 4.053 123.164 119.070 0.068 0.000 2.432 48 H HA 0.525 5.075 4.556 -0.010 0.000 0.226 48 H C -0.314 175.038 175.328 0.040 0.000 1.634 48 H CA -0.241 55.831 56.048 0.041 0.000 1.253 48 H CB 0.393 30.151 29.762 -0.005 0.000 1.584 48 H HN 0.635 nan 8.280 nan 0.000 0.545 49 E N 0.684 120.960 120.200 0.127 0.000 2.446 49 E HA 0.195 4.539 4.350 -0.009 0.000 0.276 49 E C -0.085 176.570 176.600 0.091 0.000 0.969 49 E CA -0.783 55.676 56.400 0.099 0.000 0.800 49 E CB 1.974 31.727 29.700 0.088 0.000 1.341 49 E HN 0.370 nan 8.360 nan 0.000 0.460 50 S N 0.210 115.954 115.700 0.074 0.000 2.573 50 S HA -0.014 4.450 4.470 -0.009 0.000 0.277 50 S C 1.222 175.868 174.600 0.076 0.000 1.346 50 S CA -0.443 57.797 58.200 0.067 0.000 1.034 50 S CB 0.502 63.733 63.200 0.051 0.000 0.879 50 S HN 0.547 nan 8.310 nan 0.000 0.528 51 L N 2.912 124.181 121.223 0.077 0.000 2.042 51 L HA 0.003 4.338 4.340 -0.009 0.000 0.210 51 L C 2.616 179.523 176.870 0.062 0.000 1.076 51 L CA 2.407 57.298 54.840 0.087 0.000 0.749 51 L CB -1.603 40.504 42.059 0.081 0.000 0.893 51 L HN 0.969 nan 8.230 nan 0.000 0.432 52 A N -0.812 122.035 122.820 0.046 0.000 1.908 52 A HA -0.258 4.056 4.320 -0.009 0.000 0.218 52 A C 2.020 179.620 177.584 0.027 0.000 1.181 52 A CA 2.076 54.131 52.037 0.030 0.000 0.627 52 A CB -0.885 18.131 19.000 0.027 0.000 0.818 52 A HN 0.532 nan 8.150 nan 0.000 0.445 53 D N -0.559 119.865 120.400 0.039 0.000 2.144 53 D HA -0.073 4.562 4.640 -0.009 0.000 0.200 53 D C 2.058 178.379 176.300 0.035 0.000 0.978 53 D CA 1.347 55.370 54.000 0.038 0.000 0.833 53 D CB -0.289 40.541 40.800 0.049 0.000 0.961 53 D HN 0.238 nan 8.370 nan 0.000 0.470 54 V N 0.732 120.680 119.914 0.057 0.000 2.379 54 V HA -0.209 3.906 4.120 -0.009 0.000 0.245 54 V C 2.355 178.444 176.094 -0.009 0.000 1.044 54 V CA 1.404 63.744 62.300 0.067 0.000 1.036 54 V CB -0.538 31.387 31.823 0.170 0.000 0.664 54 V HN 0.183 nan 8.190 nan 0.000 0.453 55 Q N 0.196 119.985 119.800 -0.019 0.000 2.170 55 Q HA -0.146 4.189 4.340 -0.009 0.000 0.203 55 Q C 2.358 178.300 176.000 -0.097 0.000 0.976 55 Q CA 1.585 57.339 55.803 -0.080 0.000 0.858 55 Q CB -0.432 28.277 28.738 -0.048 0.000 0.907 55 Q HN 0.669 nan 8.270 nan 0.000 0.433 56 A N 0.461 123.247 122.820 -0.058 0.000 2.070 56 A HA -0.119 4.196 4.320 -0.009 0.000 0.220 56 A C 2.247 179.761 177.584 -0.116 0.000 1.159 56 A CA 0.989 52.988 52.037 -0.063 0.000 0.656 56 A CB -0.484 18.503 19.000 -0.021 0.000 0.800 56 A HN 0.217 nan 8.150 nan 0.000 0.453 57 V N -0.824 119.016 119.914 -0.123 0.000 2.594 57 V HA -0.314 3.801 4.120 -0.009 0.000 0.253 57 V C 2.330 178.272 176.094 -0.253 0.000 1.069 57 V CA 1.808 64.014 62.300 -0.157 0.000 1.082 57 V CB -1.196 30.571 31.823 -0.093 0.000 0.680 57 V HN 0.717 nan 8.190 nan 0.000 0.469 58 c N 0.903 119.297 118.600 -0.344 0.000 2.443 58 c HA -0.044 4.521 4.570 -0.009 0.000 0.290 58 c C 2.324 176.009 174.090 -0.676 0.000 1.476 58 c CA 1.094 57.029 56.329 -0.658 0.000 1.772 58 c CB -1.689 40.502 42.510 -0.532 0.000 1.714 58 c HN 0.725 nan 8.230 nan 0.000 0.562 59 S N -1.495 113.996 115.700 -0.349 0.000 2.663 59 S HA 0.232 4.697 4.470 -0.009 0.000 0.243 59 S C 0.314 174.832 174.600 -0.136 0.000 1.009 59 S CA -0.414 57.667 58.200 -0.198 0.000 0.988 59 S CB 0.052 63.200 63.200 -0.087 0.000 0.896 59 S HN 0.704 nan 8.310 nan 0.000 0.502 60 Q N 1.549 121.208 119.800 -0.235 0.000 3.065 60 Q HA 0.390 4.725 4.340 -0.009 0.000 0.207 60 Q C -0.277 175.615 176.000 -0.180 0.000 1.165 60 Q CA -0.772 54.709 55.803 -0.537 0.000 0.371 60 Q CB 0.263 28.413 28.738 -0.979 0.000 5.665 60 Q HN 0.235 nan 8.270 nan 0.000 0.313 61 K N 2.420 122.664 120.400 -0.260 0.000 2.292 61 K HA 0.053 4.368 4.320 -0.009 0.000 0.290 61 K C -0.571 176.043 176.600 0.023 0.000 1.083 61 K CA 0.023 56.340 56.287 0.050 0.000 0.918 61 K CB 0.071 32.627 32.500 0.095 0.000 1.089 61 K HN 0.366 nan 8.250 nan 0.000 0.473 62 N N 3.900 122.594 118.700 -0.010 0.000 2.468 62 N HA 0.054 4.789 4.740 -0.009 0.000 0.265 62 N C -0.687 174.674 175.510 -0.249 0.000 1.199 62 N CA -0.257 52.584 53.050 -0.347 0.000 0.928 62 N CB 0.669 39.018 38.487 -0.230 0.000 1.059 62 N HN 0.339 nan 8.380 nan 0.000 0.467 63 V N 0.483 120.203 119.914 -0.323 0.000 3.130 63 V HA 0.801 4.916 4.120 -0.009 0.000 0.310 63 V C -0.045 175.932 176.094 -0.194 0.000 1.158 63 V CA -1.205 60.979 62.300 -0.194 0.000 1.029 63 V CB 0.984 32.724 31.823 -0.139 0.000 1.057 63 V HN 0.699 nan 8.190 nan 0.000 0.436 64 A N 0.952 123.697 122.820 -0.126 0.000 2.445 64 A HA 0.555 4.870 4.320 -0.009 0.000 0.242 64 A C 0.473 178.002 177.584 -0.091 0.000 1.075 64 A CA 0.024 52.000 52.037 -0.101 0.000 0.777 64 A CB -0.192 18.766 19.000 -0.069 0.000 1.013 64 A HN 1.233 nan 8.150 nan 0.000 0.493 65 c N 1.041 119.595 118.600 -0.076 0.000 2.500 65 c HA 0.284 4.849 4.570 -0.009 0.000 0.367 65 c C 2.038 176.109 174.090 -0.032 0.000 1.283 65 c CA -0.551 55.750 56.329 -0.047 0.000 2.456 65 c CB 0.542 43.025 42.510 -0.046 0.000 2.457 65 c HN 1.068 nan 8.230 nan 0.000 0.632 66 K N 1.481 121.878 120.400 -0.005 0.000 2.103 66 K HA -0.165 4.150 4.320 -0.009 0.000 0.207 66 K C 1.508 178.100 176.600 -0.013 0.000 1.048 66 K CA 1.969 58.257 56.287 0.001 0.000 0.930 66 K CB -0.172 32.348 32.500 0.034 0.000 0.716 66 K HN 0.778 nan 8.250 nan 0.000 0.444 67 N N -0.401 118.279 118.700 -0.032 0.000 2.515 67 N HA -0.012 4.723 4.740 -0.009 0.000 0.191 67 N C 0.876 176.362 175.510 -0.040 0.000 1.182 67 N CA 1.030 54.055 53.050 -0.042 0.000 0.879 67 N CB 0.387 38.831 38.487 -0.072 0.000 0.984 67 N HN 0.266 nan 8.380 nan 0.000 0.453 68 G N -0.979 107.798 108.800 -0.037 0.000 2.199 68 G HA2 -0.332 3.622 3.960 -0.009 0.000 0.254 68 G HA3 -0.332 3.622 3.960 -0.009 0.000 0.254 68 G C -0.065 174.811 174.900 -0.040 0.000 0.982 68 G CA 0.319 45.398 45.100 -0.035 0.000 0.632 68 G HN 0.535 nan 8.290 nan 0.000 0.529 69 Q N -0.035 119.737 119.800 -0.047 0.000 2.471 69 Q HA 0.533 4.867 4.340 -0.009 0.000 0.223 69 Q C 1.522 177.488 176.000 -0.058 0.000 1.045 69 Q CA 0.791 56.566 55.803 -0.046 0.000 0.956 69 Q CB 0.600 29.311 28.738 -0.045 0.000 1.249 69 Q HN 0.476 nan 8.270 nan 0.000 0.549 70 T N -2.578 111.943 114.554 -0.055 0.000 3.182 70 T HA 0.097 4.442 4.350 -0.009 0.000 0.277 70 T C 0.179 174.812 174.700 -0.112 0.000 1.013 70 T CA -0.438 61.611 62.100 -0.085 0.000 0.900 70 T CB -0.111 68.718 68.868 -0.065 0.000 1.098 70 T HN 0.616 nan 8.240 nan 0.000 0.543 71 N N 0.537 119.196 118.700 -0.067 0.000 2.327 71 N HA 0.148 4.883 4.740 -0.009 0.000 0.231 71 N C -0.304 175.157 175.510 -0.082 0.000 1.130 71 N CA -0.426 52.622 53.050 -0.002 0.000 0.845 71 N CB -0.748 37.809 38.487 0.118 0.000 1.073 71 N HN 0.302 nan 8.380 nan 0.000 0.496 72 c N 0.545 118.984 118.600 -0.268 0.000 2.364 72 c HA 0.555 5.120 4.570 -0.009 0.000 0.356 72 c C -0.611 173.136 174.090 -0.571 0.000 1.201 72 c CA -0.357 55.827 56.329 -0.240 0.000 2.227 72 c CB -0.298 42.125 42.510 -0.145 0.000 2.387 72 c HN 0.415 nan 8.230 nan 0.000 0.546 73 Y N 0.859 121.092 120.300 -0.111 0.000 2.421 73 Y HA 0.418 4.963 4.550 -0.009 0.000 0.339 73 Y C 0.005 175.818 175.900 -0.145 0.000 0.996 73 Y CA -0.395 57.632 58.100 -0.123 0.000 1.046 73 Y CB 1.048 39.427 38.460 -0.134 0.000 1.226 73 Y HN 0.578 nan 8.280 nan 0.000 0.445 74 Q N 2.485 122.271 119.800 -0.023 0.000 2.257 74 Q HA 0.403 4.738 4.340 -0.009 0.000 0.255 74 Q C -0.453 175.516 176.000 -0.053 0.000 0.920 74 Q CA -0.719 55.058 55.803 -0.043 0.000 0.927 74 Q CB 1.344 30.050 28.738 -0.053 0.000 1.229 74 Q HN 0.826 nan 8.270 nan 0.000 0.433 75 S N 3.606 119.309 115.700 0.004 0.000 2.533 75 S HA 0.029 4.494 4.470 -0.009 0.000 0.282 75 S C 0.561 175.278 174.600 0.194 0.000 1.304 75 S CA -0.369 57.848 58.200 0.028 0.000 1.063 75 S CB 0.259 63.507 63.200 0.080 0.000 0.881 75 S HN 0.626 nan 8.310 nan 0.000 0.493 76 Y N 2.807 123.198 120.300 0.153 0.000 2.165 76 Y HA -0.020 4.524 4.550 -0.009 0.000 0.286 76 Y C 1.692 177.753 175.900 0.268 0.000 1.155 76 Y CA 0.475 58.670 58.100 0.158 0.000 1.164 76 Y CB -0.878 37.639 38.460 0.094 0.000 0.978 76 Y HN 0.597 nan 8.280 nan 0.000 0.513 77 S N -0.442 115.457 115.700 0.332 0.000 2.654 77 S HA 0.346 4.811 4.470 -0.009 0.000 0.283 77 S C 0.259 174.783 174.600 -0.127 0.000 1.180 77 S CA -0.673 57.608 58.200 0.135 0.000 1.021 77 S CB 1.314 64.568 63.200 0.090 0.000 1.018 77 S HN 0.321 nan 8.310 nan 0.000 0.532 78 T N 0.197 114.524 114.554 -0.378 0.000 2.898 78 T HA 0.534 4.879 4.350 -0.009 0.000 0.301 78 T C -0.227 174.393 174.700 -0.133 0.000 1.049 78 T CA -0.359 61.488 62.100 -0.421 0.000 1.095 78 T CB -0.063 68.605 68.868 -0.333 0.000 0.976 78 T HN 0.484 nan 8.240 nan 0.000 0.539 79 M N 1.937 121.496 119.600 -0.069 0.000 2.518 79 M HA 0.343 4.818 4.480 -0.009 0.000 0.300 79 M C 0.169 176.491 176.300 0.036 0.000 1.175 79 M CA -0.879 54.428 55.300 0.011 0.000 0.890 79 M CB 2.603 35.234 32.600 0.052 0.000 1.710 79 M HN 0.777 nan 8.290 nan 0.000 0.453 80 S N 3.671 119.411 115.700 0.065 0.000 2.481 80 S HA 0.425 4.889 4.470 -0.009 0.000 0.282 80 S C -0.572 174.122 174.600 0.158 0.000 1.243 80 S CA -0.438 57.828 58.200 0.110 0.000 1.078 80 S CB -0.552 62.721 63.200 0.122 0.000 0.916 80 S HN 0.525 nan 8.310 nan 0.000 0.495 81 I N 2.047 122.697 120.570 0.134 0.000 3.002 81 I HA 0.700 4.864 4.170 -0.009 0.000 0.310 81 I C -0.651 175.527 176.117 0.101 0.000 1.087 81 I CA -0.828 60.506 61.300 0.057 0.000 1.017 81 I CB 2.505 40.525 38.000 0.033 0.000 1.226 81 I HN 0.280 nan 8.210 nan 0.000 0.443 82 T N 1.914 116.492 114.554 0.040 0.000 2.809 82 T HA 0.344 4.688 4.350 -0.009 0.000 0.284 82 T C -1.022 173.731 174.700 0.087 0.000 0.992 82 T CA -0.415 61.751 62.100 0.110 0.000 0.957 82 T CB 0.935 69.903 68.868 0.167 0.000 0.942 82 T HN 0.498 nan 8.240 nan 0.000 0.439 83 D N 2.185 122.626 120.400 0.069 0.000 2.280 83 D HA 0.297 4.932 4.640 -0.009 0.000 0.243 83 D C -0.356 176.006 176.300 0.103 0.000 1.129 83 D CA -0.178 53.851 54.000 0.048 0.000 0.848 83 D CB 1.047 41.874 40.800 0.046 0.000 1.107 83 D HN 0.485 nan 8.370 nan 0.000 0.471 84 c N 3.209 121.865 118.600 0.094 0.000 2.281 84 c HA 0.536 5.101 4.570 -0.009 0.000 0.325 84 c C 0.609 174.815 174.090 0.192 0.000 1.282 84 c CA -0.793 55.624 56.329 0.146 0.000 1.640 84 c CB 0.137 42.678 42.510 0.051 0.000 2.288 84 c HN 0.504 nan 8.230 nan 0.000 0.507 85 R N 2.272 122.938 120.500 0.277 0.000 2.532 85 R HA 0.296 4.631 4.340 -0.009 0.000 0.297 85 R C -0.376 176.056 176.300 0.219 0.000 0.984 85 R CA -0.338 55.905 56.100 0.239 0.000 0.884 85 R CB 1.049 31.423 30.300 0.123 0.000 1.182 85 R HN 0.878 nan 8.270 nan 0.000 0.442 86 E N 2.093 122.344 120.200 0.086 0.000 2.502 86 E HA -0.048 4.296 4.350 -0.009 0.000 0.261 86 E C -0.247 176.276 176.600 -0.129 0.000 0.974 86 E CA 0.451 56.686 56.400 -0.275 0.000 0.936 86 E CB 0.718 30.258 29.700 -0.266 0.000 0.926 86 E HN 0.639 nan 8.360 nan 0.000 0.459 87 T N 0.961 115.418 114.554 -0.160 0.000 2.813 87 T HA 0.317 4.661 4.350 -0.009 0.000 0.297 87 T C 0.625 175.285 174.700 -0.067 0.000 1.036 87 T CA -0.470 61.585 62.100 -0.075 0.000 1.044 87 T CB 1.310 70.141 68.868 -0.061 0.000 0.993 87 T HN 0.439 nan 8.240 nan 0.000 0.535 88 G N 0.047 108.825 108.800 -0.035 0.000 2.378 88 G HA2 0.413 4.367 3.960 -0.009 0.000 0.255 88 G HA3 0.413 4.367 3.960 -0.009 0.000 0.255 88 G C 0.712 175.594 174.900 -0.031 0.000 1.270 88 G CA 0.123 45.206 45.100 -0.028 0.000 0.876 88 G HN 2.121 nan 8.290 nan 0.000 0.521 89 S N -0.140 115.541 115.700 -0.031 0.000 1.699 89 S HA -0.233 4.231 4.470 -0.009 0.000 0.247 89 S C 0.833 175.409 174.600 -0.040 0.000 0.992 89 S CA 0.847 59.030 58.200 -0.029 0.000 1.257 89 S CB -1.974 61.212 63.200 -0.023 0.000 1.518 89 S HN 1.964 nan 8.310 nan 0.000 0.537 90 S N 2.371 118.031 115.700 -0.066 0.000 2.537 90 S HA 0.468 4.933 4.470 -0.009 0.000 0.286 90 S C -0.326 174.243 174.600 -0.051 0.000 1.299 90 S CA 0.627 58.773 58.200 -0.090 0.000 1.067 90 S CB 0.659 63.748 63.200 -0.184 0.000 0.864 90 S HN 0.696 nan 8.310 nan 0.000 0.494 91 K N 4.700 125.084 120.400 -0.026 0.000 2.695 91 K HA 0.086 4.401 4.320 -0.009 0.000 0.255 91 K C -1.409 175.220 176.600 0.048 0.000 1.016 91 K CA -0.652 55.647 56.287 0.020 0.000 0.928 91 K CB 0.667 33.172 32.500 0.008 0.000 1.235 91 K HN 0.770 nan 8.250 nan 0.000 0.467 92 Y N 5.828 126.111 120.300 -0.028 0.000 2.987 92 Y HA -0.073 4.477 4.550 -0.001 0.000 0.339 92 Y C -1.442 174.453 175.900 -0.009 0.000 1.272 92 Y CA -0.048 58.045 58.100 -0.012 0.000 1.562 92 Y CB 0.822 39.280 38.460 -0.004 0.000 1.253 92 Y HN 0.532 nan 8.280 nan 0.000 0.604 93 P HA 0.061 nan 4.420 nan 0.000 0.255 93 P C -0.752 176.326 177.300 -0.370 0.000 1.248 93 P CA 0.500 63.033 63.100 -0.945 0.000 0.807 93 P CB 0.291 31.506 31.700 -0.808 0.000 1.150 94 N N 0.219 118.807 118.700 -0.187 0.000 2.918 94 N HA 0.116 4.851 4.740 -0.009 0.000 0.247 94 N C -0.511 174.965 175.510 -0.056 0.000 1.117 94 N CA -0.108 52.885 53.050 -0.096 0.000 1.005 94 N CB -0.611 37.833 38.487 -0.072 0.000 1.297 94 N HN 0.085 nan 8.380 nan 0.000 0.513 95 c N 1.167 119.754 118.600 -0.023 0.000 2.605 95 c HA 0.762 5.326 4.570 -0.009 0.000 0.404 95 c C 0.890 174.945 174.090 -0.058 0.000 1.284 95 c CA -0.674 55.638 56.329 -0.029 0.000 2.199 95 c CB -0.615 41.969 42.510 0.123 0.000 2.647 95 c HN 0.657 nan 8.230 nan 0.000 0.604 96 A N 2.376 125.046 122.820 -0.250 0.000 2.455 96 A HA 0.808 5.123 4.320 -0.009 0.000 0.300 96 A C -1.653 175.701 177.584 -0.384 0.000 1.040 96 A CA -0.374 51.568 52.037 -0.158 0.000 0.697 96 A CB 0.838 19.787 19.000 -0.084 0.000 1.265 96 A HN 0.785 nan 8.150 nan 0.000 0.407 97 Y N 1.229 121.549 120.300 0.033 0.000 2.477 97 Y HA 0.491 5.035 4.550 -0.010 0.000 0.347 97 Y C 0.127 176.057 175.900 0.050 0.000 0.981 97 Y CA -0.903 57.224 58.100 0.046 0.000 1.033 97 Y CB 2.139 40.635 38.460 0.060 0.000 1.245 97 Y HN 0.482 nan 8.280 nan 0.000 0.455 98 K N 1.879 122.398 120.400 0.199 0.000 2.172 98 K HA 0.427 4.742 4.320 -0.009 0.000 0.276 98 K C -0.674 176.032 176.600 0.177 0.000 1.013 98 K CA -0.402 55.973 56.287 0.148 0.000 0.913 98 K CB 1.420 33.976 32.500 0.095 0.000 1.055 98 K HN 0.618 nan 8.250 nan 0.000 0.461 99 T N 2.186 116.831 114.554 0.151 0.000 2.767 99 T HA 0.298 4.642 4.350 -0.009 0.000 0.284 99 T C -0.325 174.433 174.700 0.097 0.000 0.973 99 T CA -0.281 61.912 62.100 0.155 0.000 0.996 99 T CB 0.719 69.690 68.868 0.171 0.000 0.927 99 T HN 0.330 nan 8.240 nan 0.000 0.456 100 T N 4.568 119.175 114.554 0.088 0.000 2.864 100 T HA 0.289 4.634 4.350 -0.009 0.000 0.299 100 T C -0.105 174.617 174.700 0.037 0.000 1.011 100 T CA -0.792 61.340 62.100 0.054 0.000 0.975 100 T CB 1.098 70.000 68.868 0.056 0.000 0.962 100 T HN 0.502 nan 8.240 nan 0.000 0.448 101 Q N 1.736 121.541 119.800 0.008 0.000 2.332 101 Q HA 0.637 4.972 4.340 -0.009 0.000 0.263 101 Q C -0.248 175.762 176.000 0.016 0.000 0.979 101 Q CA -0.427 55.373 55.803 -0.005 0.000 0.885 101 Q CB 1.035 29.747 28.738 -0.043 0.000 1.218 101 Q HN 0.794 nan 8.270 nan 0.000 0.405 102 A N 3.023 125.862 122.820 0.031 0.000 2.609 102 A HA 0.488 4.803 4.320 -0.009 0.000 0.291 102 A C -1.311 176.293 177.584 0.033 0.000 1.096 102 A CA -0.809 51.247 52.037 0.031 0.000 0.684 102 A CB 1.675 20.699 19.000 0.041 0.000 1.282 102 A HN 0.730 nan 8.150 nan 0.000 0.412 103 N N 1.100 119.812 118.700 0.019 0.000 2.564 103 N HA 0.417 5.151 4.740 -0.009 0.000 0.248 103 N C -1.241 174.260 175.510 -0.016 0.000 0.986 103 N CA -0.041 53.010 53.050 0.003 0.000 0.921 103 N CB 0.987 39.467 38.487 -0.011 0.000 1.136 103 N HN 0.595 nan 8.380 nan 0.000 0.509 104 K N 0.893 121.285 120.400 -0.014 0.000 2.495 104 K HA 0.388 4.703 4.320 -0.009 0.000 0.268 104 K C -0.758 175.813 176.600 -0.048 0.000 1.008 104 K CA -0.800 55.482 56.287 -0.008 0.000 0.882 104 K CB 2.021 34.568 32.500 0.078 0.000 1.443 104 K HN 0.397 nan 8.250 nan 0.000 0.447 105 H N 1.438 120.541 119.070 0.054 0.000 2.652 105 H HA 0.218 4.769 4.556 -0.009 0.000 0.349 105 H C 0.120 175.464 175.328 0.026 0.000 1.099 105 H CA -0.130 55.944 56.048 0.043 0.000 1.417 105 H CB 0.724 30.506 29.762 0.033 0.000 1.457 105 H HN 0.470 nan 8.280 nan 0.000 0.568 106 I N 0.116 120.754 120.570 0.113 0.000 2.577 106 I HA 0.500 4.665 4.170 -0.009 0.000 0.305 106 I C -0.452 175.575 176.117 -0.151 0.000 0.986 106 I CA -0.861 60.426 61.300 -0.021 0.000 1.189 106 I CB 1.381 39.433 38.000 0.086 0.000 1.355 106 I HN 0.337 nan 8.210 nan 0.000 0.476 107 I N 5.720 126.052 120.570 -0.396 0.000 2.439 107 I HA 0.470 4.635 4.170 -0.009 0.000 0.285 107 I C -0.517 175.323 176.117 -0.462 0.000 1.021 107 I CA -0.889 60.218 61.300 -0.321 0.000 1.091 107 I CB 1.921 39.780 38.000 -0.235 0.000 1.242 107 I HN 0.569 nan 8.210 nan 0.000 0.439 108 V N 2.709 122.468 119.914 -0.258 0.000 2.914 108 V HA 0.919 5.033 4.120 -0.009 0.000 0.314 108 V C 0.004 176.050 176.094 -0.080 0.000 1.084 108 V CA -0.754 61.417 62.300 -0.214 0.000 0.963 108 V CB 1.728 33.414 31.823 -0.230 0.000 1.025 108 V HN 0.733 nan 8.190 nan 0.000 0.432 109 A N 2.171 124.986 122.820 -0.008 0.000 2.331 109 A HA 0.700 5.014 4.320 -0.009 0.000 0.283 109 A C -0.039 177.478 177.584 -0.112 0.000 1.142 109 A CA -0.268 51.778 52.037 0.014 0.000 0.812 109 A CB 0.224 19.275 19.000 0.084 0.000 1.074 109 A HN 1.150 nan 8.150 nan 0.000 0.497 110 c N 1.601 120.116 118.600 -0.141 0.000 2.379 110 c HA 0.829 5.394 4.570 -0.009 0.000 0.323 110 c C 0.173 173.975 174.090 -0.481 0.000 1.262 110 c CA -0.344 55.695 56.329 -0.483 0.000 1.581 110 c CB 0.511 42.501 42.510 -0.867 0.000 2.221 110 c HN 0.994 nan 8.230 nan 0.000 0.497 111 E N 0.740 120.682 120.200 -0.430 0.000 2.392 111 E HA 0.566 4.911 4.350 -0.009 0.000 0.279 111 E C -0.153 176.438 176.600 -0.015 0.000 0.964 111 E CA 0.262 56.600 56.400 -0.104 0.000 0.777 111 E CB 2.073 31.756 29.700 -0.028 0.000 1.249 111 E HN 1.300 nan 8.360 nan 0.000 0.449 112 G N 2.355 111.241 108.800 0.144 0.000 2.660 112 G HA2 -0.216 3.738 3.960 -0.009 0.000 0.247 112 G HA3 -0.216 3.738 3.960 -0.009 0.000 0.247 112 G C -1.033 173.949 174.900 0.137 0.000 1.328 112 G CA -0.237 44.926 45.100 0.105 0.000 0.884 112 G HN 0.603 nan 8.290 nan 0.000 0.531 113 N N 1.095 119.840 118.700 0.076 0.000 2.504 113 N HA 0.513 5.248 4.740 -0.009 0.000 0.280 113 N C -1.895 173.639 175.510 0.039 0.000 1.052 113 N CA -1.097 51.990 53.050 0.063 0.000 0.887 113 N CB 1.359 39.869 38.487 0.040 0.000 1.323 113 N HN 0.679 nan 8.380 nan 0.000 0.509 114 P HA 0.000 nan 4.420 nan 0.000 0.269 114 P C -1.108 176.241 177.300 0.082 0.000 1.215 114 P CA -0.011 63.119 63.100 0.051 0.000 0.780 114 P CB 0.651 32.366 31.700 0.026 0.000 0.898 115 Y N 2.631 122.894 120.300 -0.062 0.000 2.613 115 Y HA 0.349 4.894 4.550 -0.008 0.000 0.354 115 Y C 0.088 175.916 175.900 -0.119 0.000 1.063 115 Y CA -0.361 57.688 58.100 -0.085 0.000 1.384 115 Y CB -0.271 38.129 38.460 -0.100 0.000 1.199 115 Y HN 0.243 nan 8.280 nan 0.000 0.517 116 V N 3.823 123.560 119.914 -0.295 0.000 3.102 116 V HA 0.752 4.867 4.120 -0.009 0.000 0.312 116 V C -2.931 172.910 176.094 -0.422 0.000 1.135 116 V CA -3.376 58.745 62.300 -0.299 0.000 1.022 116 V CB 1.939 33.667 31.823 -0.159 0.000 1.056 116 V HN 0.434 nan 8.190 nan 0.000 0.436 117 P HA 0.273 nan 4.420 nan 0.000 0.268 117 P C 0.445 177.365 177.300 -0.634 0.000 1.204 117 P CA 0.315 62.955 63.100 -0.767 0.000 0.768 117 P CB 0.930 31.775 31.700 -1.425 0.000 0.842 118 V N -0.714 118.999 119.914 -0.335 0.000 3.451 118 V HA 0.326 4.441 4.120 -0.009 0.000 0.288 118 V C 0.196 176.434 176.094 0.238 0.000 1.502 118 V CA 0.388 62.677 62.300 -0.018 0.000 1.026 118 V CB -0.544 31.275 31.823 -0.006 0.000 0.840 118 V HN 0.632 nan 8.190 nan 0.000 0.437 119 H N -0.319 118.816 119.070 0.108 0.000 3.086 119 H HA 0.394 4.945 4.556 -0.009 0.000 0.353 119 H C -2.381 173.103 175.328 0.260 0.000 1.134 119 H CA -0.536 55.655 56.048 0.239 0.000 1.248 119 H CB 2.387 32.203 29.762 0.090 0.000 1.878 119 H HN 0.191 nan 8.280 nan 0.000 0.527 120 F N 4.759 124.441 119.950 -0.446 0.000 2.404 120 F HA 0.147 4.670 4.527 -0.007 0.000 0.358 120 F C 0.687 176.010 175.800 -0.795 0.000 1.120 120 F CA -0.118 57.559 58.000 -0.539 0.000 1.144 120 F CB 0.867 39.253 39.000 -1.024 0.000 1.133 120 F HN 0.687 nan 8.300 nan 0.000 0.495 121 D N 3.583 123.526 120.400 -0.761 0.000 2.197 121 D HA 0.365 5.000 4.640 -0.009 0.000 0.212 121 D C -0.227 175.921 176.300 -0.254 0.000 0.963 121 D CA 1.193 54.988 54.000 -0.342 0.000 0.864 121 D CB 0.444 41.186 40.800 -0.096 0.000 1.009 121 D HN 0.595 nan 8.370 nan 0.000 0.479 122 A N -1.132 121.391 122.820 -0.495 0.000 2.544 122 A HA 0.557 4.872 4.320 -0.009 0.000 0.291 122 A C -1.325 176.113 177.584 -0.244 0.000 1.055 122 A CA -0.301 51.626 52.037 -0.184 0.000 0.651 122 A CB 0.776 19.732 19.000 -0.073 0.000 1.296 122 A HN 0.149 nan 8.150 nan 0.000 0.431 123 S N -0.288 115.458 115.700 0.076 0.000 2.503 123 S HA 0.860 5.324 4.470 -0.009 0.000 0.301 123 S C -0.055 174.594 174.600 0.083 0.000 1.087 123 S CA 0.060 58.326 58.200 0.110 0.000 1.042 123 S CB 1.057 64.398 63.200 0.236 0.000 1.043 123 S HN 2.241 nan 8.310 nan 0.000 0.489 124 V N 0.000 119.972 119.914 0.097 0.000 2.409 124 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 124 V CA 0.000 62.356 62.300 0.094 0.000 1.235 124 V CB 0.000 31.846 31.823 0.039 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556