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 2oqf_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT XcYQSYSTMS ITAcRETGSS 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 0.000 176.602 176.600 0.004 0.000 0.988 1 K CA 0.000 56.289 56.287 0.004 0.000 0.838 1 K CB 0.000 32.502 32.500 0.003 0.000 1.064 2 E N 1.537 121.740 120.200 0.004 0.000 2.452 2 E HA -0.013 4.335 4.350 -0.003 0.000 0.261 2 E C -0.391 176.212 176.600 0.005 0.000 0.987 2 E CA 0.266 56.669 56.400 0.005 0.000 0.926 2 E CB 0.603 30.306 29.700 0.004 0.000 0.934 2 E HN 0.500 nan 8.360 nan 0.000 0.452 3 T N 1.307 115.865 114.554 0.007 0.000 2.860 3 T HA 0.292 4.641 4.350 -0.003 0.000 0.299 3 T C 1.179 175.882 174.700 0.005 0.000 1.045 3 T CA -0.208 61.895 62.100 0.005 0.000 1.071 3 T CB 1.567 70.439 68.868 0.007 0.000 0.985 3 T HN 0.512 nan 8.240 nan 0.000 0.537 4 A N 1.794 124.608 122.820 -0.009 0.000 1.933 4 A HA 0.160 4.478 4.320 -0.003 0.000 0.218 4 A C 2.624 180.215 177.584 0.011 0.000 1.175 4 A CA 1.761 53.783 52.037 -0.025 0.000 0.628 4 A CB -1.458 17.502 19.000 -0.067 0.000 0.814 4 A HN 1.262 nan 8.150 nan 0.000 0.444 5 A N -0.480 122.346 122.820 0.009 0.000 1.968 5 A HA 0.292 4.610 4.320 -0.003 0.000 0.217 5 A C 2.417 180.060 177.584 0.098 0.000 1.169 5 A CA 1.664 53.722 52.037 0.035 0.000 0.638 5 A CB -0.760 18.234 19.000 -0.010 0.000 0.812 5 A HN 0.955 nan 8.150 nan 0.000 0.446 6 A N 0.086 122.945 122.820 0.064 0.000 1.930 6 A HA -0.112 4.206 4.320 -0.003 0.000 0.217 6 A C 2.105 179.730 177.584 0.068 0.000 1.175 6 A CA 1.826 53.900 52.037 0.062 0.000 0.627 6 A CB -0.401 18.619 19.000 0.034 0.000 0.815 6 A HN 0.538 nan 8.150 nan 0.000 0.443 7 K N -1.404 119.032 120.400 0.061 0.000 2.057 7 K HA -0.158 4.160 4.320 -0.003 0.000 0.207 7 K C 1.790 178.433 176.600 0.071 0.000 1.049 7 K CA 1.604 57.914 56.287 0.038 0.000 0.931 7 K CB -0.347 32.168 32.500 0.024 0.000 0.714 7 K HN 0.380 nan 8.250 nan 0.000 0.440 8 F N 2.247 122.211 119.950 0.024 0.000 2.134 8 F HA -0.170 4.364 4.527 0.012 0.000 0.299 8 F C 1.796 177.655 175.800 0.100 0.000 1.097 8 F CA 1.805 59.878 58.000 0.122 0.000 1.264 8 F CB 0.012 39.068 39.000 0.094 0.000 1.001 8 F HN 0.151 nan 8.300 nan 0.000 0.479 9 E N -0.132 120.192 120.200 0.207 0.000 2.051 9 E HA -0.266 4.083 4.350 -0.003 0.000 0.192 9 E C 2.320 178.915 176.600 -0.009 0.000 0.991 9 E CA 1.315 57.781 56.400 0.111 0.000 0.799 9 E CB -0.310 29.465 29.700 0.126 0.000 0.748 9 E HN 0.368 nan 8.360 nan 0.000 0.449 10 R N 0.799 121.284 120.500 -0.026 0.000 2.115 10 R HA -0.151 4.187 4.340 -0.003 0.000 0.230 10 R C 2.053 178.280 176.300 -0.122 0.000 1.111 10 R CA 1.422 57.496 56.100 -0.044 0.000 0.976 10 R CB 0.128 30.405 30.300 -0.037 0.000 0.870 10 R HN 0.214 nan 8.270 nan 0.000 0.445 11 Q N -1.680 117.916 119.800 -0.339 0.000 2.250 11 Q HA -0.030 4.308 4.340 -0.003 0.000 0.200 11 Q C 0.816 176.128 176.000 -1.148 0.000 0.941 11 Q CA 0.736 56.102 55.803 -0.729 0.000 0.872 11 Q CB 0.564 28.740 28.738 -0.936 0.000 0.965 11 Q HN 0.554 nan 8.270 nan 0.000 0.480 12 H N -1.953 116.774 119.070 -0.571 0.000 3.360 12 H HA 0.256 4.819 4.556 0.013 0.000 0.262 12 H C -0.051 175.113 175.328 -0.274 0.000 1.149 12 H CA -0.020 55.606 56.048 -0.704 0.000 1.181 12 H CB 0.985 30.109 29.762 -1.062 0.000 1.564 12 H HN 0.088 nan 8.280 nan 0.000 0.565 13 M N 1.695 121.309 119.600 0.024 0.000 2.088 13 M HA 0.205 4.683 4.480 -0.003 0.000 0.346 13 M C -0.594 175.812 176.300 0.178 0.000 1.111 13 M CA -0.261 55.104 55.300 0.107 0.000 1.017 13 M CB 1.411 34.071 32.600 0.099 0.000 1.568 13 M HN -0.013 nan 8.290 nan 0.000 0.445 14 D N 1.427 121.938 120.400 0.186 0.000 2.363 14 D HA 0.323 4.961 4.640 -0.003 0.000 0.258 14 D C -0.093 176.348 176.300 0.235 0.000 1.259 14 D CA -0.086 54.023 54.000 0.182 0.000 0.921 14 D CB 0.898 41.819 40.800 0.201 0.000 1.201 14 D HN 0.400 nan 8.370 nan 0.000 0.524 15 S N 0.258 116.043 115.700 0.142 0.000 2.593 15 S HA -0.045 4.423 4.470 -0.003 0.000 0.217 15 S C 1.857 176.502 174.600 0.075 0.000 0.966 15 S CA 0.292 58.563 58.200 0.118 0.000 0.914 15 S CB 0.123 63.376 63.200 0.088 0.000 0.776 15 S HN 0.539 nan 8.310 nan 0.000 0.523 16 S N 1.540 117.276 115.700 0.060 0.000 2.453 16 S HA -0.021 4.447 4.470 -0.003 0.000 0.231 16 S C 1.037 175.632 174.600 -0.009 0.000 1.005 16 S CA 0.553 58.765 58.200 0.021 0.000 0.949 16 S CB -0.492 62.715 63.200 0.011 0.000 0.774 16 S HN 0.561 nan 8.310 nan 0.000 0.510 17 T N -0.839 113.690 114.554 -0.041 0.000 2.907 17 T HA 0.600 4.948 4.350 -0.003 0.000 0.292 17 T C 0.658 175.226 174.700 -0.220 0.000 1.043 17 T CA -0.151 61.854 62.100 -0.158 0.000 1.003 17 T CB 1.882 70.591 68.868 -0.264 0.000 1.084 17 T HN 0.139 nan 8.240 nan 0.000 0.483 18 S N 0.459 116.040 115.700 -0.197 0.000 2.558 18 S HA 0.568 5.037 4.470 -0.003 0.000 0.217 18 S C 0.744 175.189 174.600 -0.258 0.000 0.975 18 S CA -0.030 58.084 58.200 -0.143 0.000 0.912 18 S CB -0.398 62.760 63.200 -0.069 0.000 0.776 18 S HN 1.625 nan 8.310 nan 0.000 0.526 19 A N 0.102 122.623 122.820 -0.500 0.000 2.586 19 A HA 0.702 5.021 4.320 -0.003 0.000 0.296 19 A C -0.844 176.412 177.584 -0.547 0.000 1.040 19 A CA -0.418 51.344 52.037 -0.458 0.000 0.701 19 A CB 0.061 18.951 19.000 -0.182 0.000 1.277 19 A HN 0.960 nan 8.150 nan 0.000 0.413 20 A N 1.080 123.573 122.820 -0.545 0.000 2.350 20 A HA 0.567 4.885 4.320 -0.003 0.000 0.293 20 A C 0.528 177.961 177.584 -0.251 0.000 1.231 20 A CA 0.282 51.966 52.037 -0.589 0.000 0.883 20 A CB -0.438 18.038 19.000 -0.874 0.000 1.133 20 A HN 1.342 nan 8.150 nan 0.000 0.533 21 S N 1.696 117.301 115.700 -0.157 0.000 2.577 21 S HA 0.399 4.868 4.470 -0.003 0.000 0.239 21 S C 0.126 174.709 174.600 -0.027 0.000 1.236 21 S CA 0.058 58.212 58.200 -0.077 0.000 1.233 21 S CB -0.442 62.718 63.200 -0.067 0.000 0.908 21 S HN 0.863 nan 8.310 nan 0.000 0.493 22 S N 0.879 116.578 115.700 -0.002 0.000 2.548 22 S HA 0.279 4.748 4.470 -0.003 0.000 0.278 22 S C 0.782 175.423 174.600 0.068 0.000 1.150 22 S CA -0.345 57.880 58.200 0.041 0.000 0.907 22 S CB 1.119 64.359 63.200 0.067 0.000 1.108 22 S HN 0.272 nan 8.310 nan 0.000 0.459 23 S N 3.059 118.795 115.700 0.059 0.000 2.555 23 S HA 0.057 4.525 4.470 -0.003 0.000 0.230 23 S C 0.903 175.559 174.600 0.094 0.000 0.978 23 S CA 0.551 58.795 58.200 0.073 0.000 0.934 23 S CB -0.358 62.873 63.200 0.053 0.000 0.766 23 S HN 0.666 nan 8.310 nan 0.000 0.533 24 N N 0.013 118.768 118.700 0.091 0.000 2.236 24 N HA 0.129 4.867 4.740 -0.003 0.000 0.196 24 N C 0.818 176.381 175.510 0.089 0.000 1.114 24 N CA 0.037 53.135 53.050 0.081 0.000 0.859 24 N CB -0.087 38.427 38.487 0.045 0.000 0.982 24 N HN 0.587 nan 8.380 nan 0.000 0.493 25 Y N 1.179 121.475 120.300 -0.008 0.000 2.081 25 Y HA -0.323 4.224 4.550 -0.005 0.000 0.280 25 Y C 2.429 178.295 175.900 -0.056 0.000 1.163 25 Y CA 1.776 59.851 58.100 -0.043 0.000 1.135 25 Y CB -0.420 38.018 38.460 -0.037 0.000 0.970 25 Y HN 0.045 nan 8.280 nan 0.000 0.498 26 c N 0.852 119.519 118.600 0.112 0.000 2.432 26 c HA -0.182 4.386 4.570 -0.003 0.000 0.277 26 c C 2.536 176.566 174.090 -0.101 0.000 1.249 26 c CA 1.307 57.631 56.329 -0.009 0.000 1.725 26 c CB -1.379 41.217 42.510 0.142 0.000 2.028 26 c HN 0.648 nan 8.230 nan 0.000 0.477 27 N N 0.523 119.260 118.700 0.061 0.000 2.094 27 N HA -0.203 4.535 4.740 -0.003 0.000 0.191 27 N C 1.757 177.251 175.510 -0.028 0.000 1.023 27 N CA 1.460 54.574 53.050 0.106 0.000 0.857 27 N CB -0.615 37.939 38.487 0.111 0.000 1.013 27 N HN 0.706 nan 8.380 nan 0.000 0.426 28 Q N -0.400 119.331 119.800 -0.115 0.000 2.020 28 Q HA 0.014 4.353 4.340 -0.003 0.000 0.198 28 Q C 1.865 177.704 176.000 -0.268 0.000 0.974 28 Q CA 0.969 56.670 55.803 -0.170 0.000 0.829 28 Q CB 0.087 28.715 28.738 -0.185 0.000 0.894 28 Q HN 0.173 nan 8.270 nan 0.000 0.433 29 M N -0.224 119.095 119.600 -0.469 0.000 2.132 29 M HA -0.120 4.358 4.480 -0.003 0.000 0.263 29 M C 2.139 178.275 176.300 -0.274 0.000 1.065 29 M CA 1.155 56.120 55.300 -0.559 0.000 1.122 29 M CB -0.673 31.240 32.600 -1.146 0.000 1.365 29 M HN 0.369 nan 8.290 nan 0.000 0.411 30 M N -0.145 119.322 119.600 -0.221 0.000 2.149 30 M HA -0.188 4.290 4.480 -0.003 0.000 0.261 30 M C 2.062 178.312 176.300 -0.083 0.000 1.064 30 M CA 1.535 56.728 55.300 -0.178 0.000 1.102 30 M CB -1.201 31.097 32.600 -0.504 0.000 1.369 30 M HN 0.273 nan 8.290 nan 0.000 0.408 31 K N 0.105 120.463 120.400 -0.071 0.000 2.076 31 K HA -0.078 4.240 4.320 -0.003 0.000 0.204 31 K C 2.147 178.716 176.600 -0.053 0.000 1.051 31 K CA 1.507 57.775 56.287 -0.032 0.000 0.949 31 K CB 0.133 32.620 32.500 -0.022 0.000 0.726 31 K HN 0.350 nan 8.250 nan 0.000 0.443 32 S N 0.188 115.830 115.700 -0.096 0.000 2.428 32 S HA -0.001 4.467 4.470 -0.003 0.000 0.230 32 S C 1.592 176.148 174.600 -0.073 0.000 1.014 32 S CA 0.339 58.483 58.200 -0.093 0.000 0.957 32 S CB -0.015 63.104 63.200 -0.135 0.000 0.784 32 S HN 0.180 nan 8.310 nan 0.000 0.499 33 R N 1.647 122.106 120.500 -0.068 0.000 2.356 33 R HA 0.251 4.589 4.340 -0.003 0.000 0.234 33 R C -0.239 176.048 176.300 -0.022 0.000 0.929 33 R CA 0.039 56.121 56.100 -0.030 0.000 1.084 33 R CB -0.988 29.329 30.300 0.028 0.000 1.105 33 R HN 0.450 nan 8.270 nan 0.000 0.515 34 N N 0.619 119.308 118.700 -0.019 0.000 2.758 34 N HA -0.174 4.564 4.740 -0.003 0.000 0.248 34 N C 0.294 175.802 175.510 -0.003 0.000 1.076 34 N CA 0.553 53.600 53.050 -0.004 0.000 0.696 34 N CB -1.593 36.891 38.487 -0.005 0.000 0.979 34 N HN 0.303 nan 8.380 nan 0.000 0.550 35 L N -0.741 120.478 121.223 -0.007 0.000 2.607 35 L HA 0.113 4.451 4.340 -0.003 0.000 0.228 35 L C 1.507 178.404 176.870 0.044 0.000 1.123 35 L CA 1.137 55.968 54.840 -0.016 0.000 0.890 35 L CB 0.093 42.110 42.059 -0.070 0.000 1.103 35 L HN 0.317 nan 8.230 nan 0.000 0.468 36 T N -5.537 109.069 114.554 0.088 0.000 3.296 36 T HA 0.194 4.543 4.350 -0.003 0.000 0.285 36 T C 1.241 176.075 174.700 0.222 0.000 1.014 36 T CA -0.563 61.644 62.100 0.178 0.000 0.920 36 T CB 0.337 69.340 68.868 0.225 0.000 1.143 36 T HN -0.100 nan 8.240 nan 0.000 0.522 37 K N 2.047 122.528 120.400 0.135 0.000 1.967 37 K HA -0.015 4.304 4.320 -0.003 0.000 0.212 37 K C 1.188 177.886 176.600 0.163 0.000 1.044 37 K CA 1.613 57.986 56.287 0.142 0.000 0.942 37 K CB -0.256 32.284 32.500 0.067 0.000 0.726 37 K HN 0.390 nan 8.250 nan 0.000 0.440 38 D N -0.386 120.020 120.400 0.009 0.000 2.327 38 D HA 0.007 4.645 4.640 -0.003 0.000 0.205 38 D C 0.664 176.691 176.300 -0.455 0.000 0.989 38 D CA 0.396 54.316 54.000 -0.133 0.000 0.873 38 D CB 0.637 41.384 40.800 -0.088 0.000 0.955 38 D HN 0.052 nan 8.370 nan 0.000 0.515 39 R N -0.594 119.696 120.500 -0.349 0.000 2.663 39 R HA 0.301 4.639 4.340 -0.003 0.000 0.267 39 R C -1.602 174.656 176.300 -0.070 0.000 1.038 39 R CA -0.612 55.271 56.100 -0.362 0.000 0.886 39 R CB 1.418 31.604 30.300 -0.189 0.000 1.249 39 R HN -0.096 nan 8.270 nan 0.000 0.463 40 c N 3.378 121.999 118.600 0.036 0.000 2.520 40 c HA 0.169 4.737 4.570 -0.003 0.000 0.369 40 c C 0.600 174.775 174.090 0.143 0.000 1.244 40 c CA -0.290 56.141 56.329 0.170 0.000 1.677 40 c CB -0.780 41.807 42.510 0.129 0.000 2.324 40 c HN 0.595 nan 8.230 nan 0.000 0.557 41 K N 5.107 125.607 120.400 0.166 0.000 2.453 41 K HA 0.011 4.330 4.320 -0.003 0.000 0.280 41 K C -1.456 175.265 176.600 0.201 0.000 1.045 41 K CA -0.523 55.836 56.287 0.120 0.000 1.059 41 K CB 0.723 33.255 32.500 0.053 0.000 0.901 41 K HN 0.368 nan 8.250 nan 0.000 0.475 42 P HA -0.079 nan 4.420 nan 0.000 0.217 42 P C -0.583 176.826 177.300 0.181 0.000 1.151 42 P CA 0.511 63.690 63.100 0.131 0.000 0.828 42 P CB 0.364 32.103 31.700 0.065 0.000 0.788 43 V N -0.553 119.436 119.914 0.126 0.000 2.760 43 V HA 0.565 4.683 4.120 -0.003 0.000 0.309 43 V C -0.784 175.322 176.094 0.021 0.000 1.077 43 V CA -0.601 61.756 62.300 0.095 0.000 0.910 43 V CB 1.904 33.773 31.823 0.078 0.000 1.008 43 V HN -0.043 nan 8.190 nan 0.000 0.424 44 N N 1.063 119.732 118.700 -0.050 0.000 2.431 44 N HA 0.537 5.275 4.740 -0.003 0.000 0.275 44 N C -1.247 174.086 175.510 -0.296 0.000 1.091 44 N CA -0.266 52.654 53.050 -0.215 0.000 0.922 44 N CB 2.364 40.607 38.487 -0.408 0.000 1.666 44 N HN 0.657 nan 8.380 nan 0.000 0.484 45 T N 2.671 116.978 114.554 -0.411 0.000 2.797 45 T HA 0.504 4.852 4.350 -0.003 0.000 0.279 45 T C -0.722 173.593 174.700 -0.642 0.000 0.991 45 T CA -0.162 61.647 62.100 -0.485 0.000 0.979 45 T CB 0.185 68.658 68.868 -0.657 0.000 0.943 45 T HN 0.251 nan 8.240 nan 0.000 0.444 46 F N 1.692 121.482 119.950 -0.266 0.000 2.421 46 F HA 0.550 5.041 4.527 -0.060 0.000 0.337 46 F C 0.207 175.747 175.800 -0.434 0.000 1.105 46 F CA -0.911 56.924 58.000 -0.275 0.000 1.049 46 F CB 1.334 40.283 39.000 -0.084 0.000 1.139 46 F HN 0.180 nan 8.300 nan 0.000 0.479 47 V N 3.204 123.011 119.914 -0.180 0.000 2.435 47 V HA 0.230 4.348 4.120 -0.003 0.000 0.290 47 V C -0.261 175.723 176.094 -0.183 0.000 1.030 47 V CA -0.850 61.334 62.300 -0.194 0.000 0.881 47 V CB 1.188 33.012 31.823 0.002 0.000 0.983 47 V HN 0.612 nan 8.190 nan 0.000 0.445 48 H N 3.876 122.988 119.070 0.069 0.000 2.423 48 H HA 0.532 5.086 4.556 -0.003 0.000 0.227 48 H C -0.212 175.142 175.328 0.045 0.000 1.596 48 H CA -0.245 55.829 56.048 0.043 0.000 1.207 48 H CB 0.200 29.962 29.762 0.001 0.000 1.595 48 H HN 0.639 nan 8.280 nan 0.000 0.534 49 E N 0.405 120.688 120.200 0.138 0.000 2.446 49 E HA 0.241 4.590 4.350 -0.003 0.000 0.276 49 E C -0.020 176.638 176.600 0.098 0.000 0.969 49 E CA -0.779 55.684 56.400 0.106 0.000 0.800 49 E CB 1.817 31.573 29.700 0.093 0.000 1.341 49 E HN 0.329 nan 8.360 nan 0.000 0.460 50 S N 0.071 115.819 115.700 0.079 0.000 2.580 50 S HA 0.017 4.486 4.470 -0.003 0.000 0.266 50 S C 1.215 175.863 174.600 0.080 0.000 1.354 50 S CA -0.494 57.749 58.200 0.071 0.000 1.008 50 S CB 0.560 63.794 63.200 0.056 0.000 0.898 50 S HN 0.531 nan 8.310 nan 0.000 0.555 51 L N 1.798 123.068 121.223 0.077 0.000 2.083 51 L HA 0.029 4.367 4.340 -0.003 0.000 0.209 51 L C 2.567 179.477 176.870 0.068 0.000 1.083 51 L CA 2.318 57.210 54.840 0.086 0.000 0.752 51 L CB -1.605 40.499 42.059 0.075 0.000 0.899 51 L HN 0.942 nan 8.230 nan 0.000 0.433 52 A N -0.852 121.998 122.820 0.051 0.000 1.902 52 A HA -0.224 4.094 4.320 -0.003 0.000 0.217 52 A C 1.987 179.594 177.584 0.038 0.000 1.181 52 A CA 1.960 54.019 52.037 0.037 0.000 0.623 52 A CB -0.822 18.198 19.000 0.033 0.000 0.818 52 A HN 0.511 nan 8.150 nan 0.000 0.443 53 D N -0.659 119.771 120.400 0.050 0.000 2.183 53 D HA -0.046 4.593 4.640 -0.003 0.000 0.203 53 D C 1.957 178.290 176.300 0.055 0.000 0.969 53 D CA 1.112 55.144 54.000 0.053 0.000 0.842 53 D CB -0.151 40.685 40.800 0.062 0.000 0.957 53 D HN 0.230 nan 8.370 nan 0.000 0.484 54 V N 0.458 120.417 119.914 0.074 0.000 2.488 54 V HA -0.172 3.946 4.120 -0.003 0.000 0.246 54 V C 2.337 178.445 176.094 0.024 0.000 1.046 54 V CA 1.254 63.608 62.300 0.090 0.000 1.053 54 V CB -0.413 31.517 31.823 0.179 0.000 0.679 54 V HN 0.151 nan 8.190 nan 0.000 0.458 55 Q N 0.110 119.914 119.800 0.006 0.000 2.124 55 Q HA -0.149 4.189 4.340 -0.003 0.000 0.202 55 Q C 2.374 178.324 176.000 -0.083 0.000 0.977 55 Q CA 1.704 57.472 55.803 -0.059 0.000 0.850 55 Q CB -0.399 28.320 28.738 -0.032 0.000 0.901 55 Q HN 0.661 nan 8.270 nan 0.000 0.429 56 A N 0.271 123.066 122.820 -0.041 0.000 2.070 56 A HA -0.119 4.199 4.320 -0.003 0.000 0.220 56 A C 2.208 179.743 177.584 -0.082 0.000 1.159 56 A CA 0.967 52.978 52.037 -0.042 0.000 0.656 56 A CB -0.490 18.512 19.000 0.003 0.000 0.800 56 A HN 0.223 nan 8.150 nan 0.000 0.453 57 V N -0.981 118.878 119.914 -0.092 0.000 2.568 57 V HA -0.328 3.790 4.120 -0.003 0.000 0.253 57 V C 2.356 178.313 176.094 -0.228 0.000 1.072 57 V CA 1.859 64.085 62.300 -0.124 0.000 1.084 57 V CB -1.228 30.552 31.823 -0.071 0.000 0.676 57 V HN 0.710 nan 8.190 nan 0.000 0.469 58 c N 0.853 119.247 118.600 -0.343 0.000 2.443 58 c HA -0.036 4.532 4.570 -0.003 0.000 0.290 58 c C 2.347 175.967 174.090 -0.783 0.000 1.476 58 c CA 1.155 57.068 56.329 -0.693 0.000 1.772 58 c CB -1.556 40.601 42.510 -0.588 0.000 1.714 58 c HN 0.737 nan 8.230 nan 0.000 0.562 59 S N -1.439 114.048 115.700 -0.354 0.000 2.651 59 S HA 0.279 4.747 4.470 -0.003 0.000 0.246 59 S C 0.169 174.749 174.600 -0.034 0.000 1.039 59 S CA -0.468 57.636 58.200 -0.159 0.000 1.013 59 S CB -0.007 63.163 63.200 -0.051 0.000 0.861 59 S HN 0.699 nan 8.310 nan 0.000 0.485 60 Q N 0.917 120.661 119.800 -0.094 0.000 3.079 60 Q HA 0.443 4.782 4.340 -0.003 0.000 0.199 60 Q C -0.698 175.193 176.000 -0.180 0.000 1.156 60 Q CA -1.027 54.530 55.803 -0.411 0.000 0.442 60 Q CB 0.141 28.364 28.738 -0.859 0.000 5.300 60 Q HN 0.158 nan 8.270 nan 0.000 0.308 61 K N 2.201 122.348 120.400 -0.421 0.000 2.363 61 K HA 0.046 4.364 4.320 -0.003 0.000 0.289 61 K C -0.662 175.863 176.600 -0.125 0.000 1.063 61 K CA 0.129 56.359 56.287 -0.095 0.000 0.967 61 K CB -0.175 32.288 32.500 -0.062 0.000 0.987 61 K HN 0.279 nan 8.250 nan 0.000 0.473 62 N N 3.280 121.862 118.700 -0.197 0.000 2.468 62 N HA 0.163 4.901 4.740 -0.003 0.000 0.265 62 N C -1.030 174.285 175.510 -0.326 0.000 1.199 62 N CA -0.131 52.600 53.050 -0.533 0.000 0.928 62 N CB 0.436 38.688 38.487 -0.392 0.000 1.059 62 N HN 0.334 nan 8.380 nan 0.000 0.467 63 V N 0.149 119.855 119.914 -0.345 0.000 3.181 63 V HA 0.898 5.017 4.120 -0.003 0.000 0.308 63 V C -0.221 175.764 176.094 -0.180 0.000 1.214 63 V CA -1.407 60.771 62.300 -0.204 0.000 1.053 63 V CB 1.075 32.801 31.823 -0.161 0.000 1.069 63 V HN 0.689 nan 8.190 nan 0.000 0.441 64 A N 0.686 123.432 122.820 -0.124 0.000 2.401 64 A HA 0.607 4.926 4.320 -0.003 0.000 0.259 64 A C 0.451 177.978 177.584 -0.095 0.000 1.103 64 A CA -0.120 51.858 52.037 -0.099 0.000 0.789 64 A CB -0.138 18.818 19.000 -0.073 0.000 1.035 64 A HN 1.167 nan 8.150 nan 0.000 0.491 65 c N 1.449 119.999 118.600 -0.085 0.000 2.553 65 c HA 0.208 4.776 4.570 -0.003 0.000 0.345 65 c C 2.185 176.233 174.090 -0.070 0.000 1.369 65 c CA -0.610 55.670 56.329 -0.081 0.000 2.447 65 c CB 0.261 42.729 42.510 -0.069 0.000 2.358 65 c HN 0.998 nan 8.230 nan 0.000 0.676 66 K N 1.459 121.816 120.400 -0.072 0.000 2.103 66 K HA -0.143 4.175 4.320 -0.003 0.000 0.207 66 K C 1.764 178.336 176.600 -0.047 0.000 1.048 66 K CA 1.704 57.956 56.287 -0.058 0.000 0.930 66 K CB -0.378 32.085 32.500 -0.061 0.000 0.716 66 K HN 0.727 nan 8.250 nan 0.000 0.444 67 N N -0.184 118.489 118.700 -0.046 0.000 2.453 67 N HA -0.115 4.623 4.740 -0.003 0.000 0.183 67 N C 1.240 176.732 175.510 -0.031 0.000 1.041 67 N CA 1.277 54.307 53.050 -0.033 0.000 0.900 67 N CB 0.234 38.704 38.487 -0.028 0.000 0.961 67 N HN 0.278 nan 8.380 nan 0.000 0.443 68 G N 0.105 108.882 108.800 -0.038 0.000 2.179 68 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.220 68 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.220 68 G C -0.248 174.629 174.900 -0.039 0.000 0.990 68 G CA -0.218 44.860 45.100 -0.038 0.000 0.646 68 G HN 0.463 nan 8.290 nan 0.000 0.517 69 Q N 1.341 121.119 119.800 -0.036 0.000 2.230 69 Q HA 0.553 4.892 4.340 -0.003 0.000 0.248 69 Q C 0.974 176.946 176.000 -0.048 0.000 0.915 69 Q CA 0.164 55.948 55.803 -0.031 0.000 0.900 69 Q CB 1.255 29.984 28.738 -0.015 0.000 1.229 69 Q HN 0.488 nan 8.270 nan 0.000 0.439 73 Y N 1.047 121.275 120.300 -0.120 0.000 2.386 73 Y HA 0.554 5.102 4.550 -0.003 0.000 0.334 73 Y C -0.029 175.777 175.900 -0.157 0.000 1.002 73 Y CA -0.242 57.778 58.100 -0.132 0.000 1.068 73 Y CB 1.477 39.853 38.460 -0.140 0.000 1.203 73 Y HN 0.687 nan 8.280 nan 0.000 0.443 74 Q N 2.254 122.016 119.800 -0.063 0.000 2.243 74 Q HA 0.465 4.803 4.340 -0.003 0.000 0.252 74 Q C -0.345 175.595 176.000 -0.101 0.000 0.909 74 Q CA -0.755 54.999 55.803 -0.082 0.000 0.922 74 Q CB 1.072 29.745 28.738 -0.108 0.000 1.215 74 Q HN 0.795 nan 8.270 nan 0.000 0.427 75 S N 2.839 118.526 115.700 -0.021 0.000 2.562 75 S HA 0.031 4.499 4.470 -0.003 0.000 0.281 75 S C 0.380 175.041 174.600 0.103 0.000 1.333 75 S CA -0.358 57.848 58.200 0.009 0.000 1.052 75 S CB 0.360 63.624 63.200 0.107 0.000 0.884 75 S HN 0.648 nan 8.310 nan 0.000 0.506 76 Y N 1.958 122.342 120.300 0.141 0.000 2.242 76 Y HA 0.041 4.591 4.550 0.000 0.000 0.291 76 Y C 1.891 177.942 175.900 0.252 0.000 1.137 76 Y CA 0.858 59.032 58.100 0.123 0.000 1.181 76 Y CB -0.716 37.794 38.460 0.083 0.000 0.989 76 Y HN 0.888 nan 8.280 nan 0.000 0.527 77 S N -0.782 115.151 115.700 0.388 0.000 2.664 77 S HA 0.469 4.938 4.470 -0.003 0.000 0.304 77 S C 0.023 174.620 174.600 -0.006 0.000 1.099 77 S CA -0.549 57.794 58.200 0.238 0.000 1.003 77 S CB 1.604 64.887 63.200 0.140 0.000 1.092 77 S HN 0.228 nan 8.310 nan 0.000 0.525 78 T N 0.437 114.788 114.554 -0.339 0.000 2.918 78 T HA 0.498 4.847 4.350 -0.003 0.000 0.302 78 T C 0.016 174.645 174.700 -0.119 0.000 1.045 78 T CA -0.491 61.358 62.100 -0.418 0.000 1.114 78 T CB -0.146 68.496 68.868 -0.376 0.000 0.965 78 T HN 0.677 nan 8.240 nan 0.000 0.540 79 M N 2.056 121.625 119.600 -0.053 0.000 2.598 79 M HA 0.386 4.864 4.480 -0.003 0.000 0.317 79 M C 0.472 176.787 176.300 0.025 0.000 1.179 79 M CA -0.918 54.392 55.300 0.016 0.000 0.936 79 M CB 2.359 34.993 32.600 0.056 0.000 1.713 79 M HN 0.773 nan 8.290 nan 0.000 0.460 80 S N 2.731 118.463 115.700 0.054 0.000 2.516 80 S HA 0.499 4.967 4.470 -0.003 0.000 0.282 80 S C -0.649 173.987 174.600 0.060 0.000 1.286 80 S CA -0.520 57.733 58.200 0.088 0.000 1.066 80 S CB -0.331 62.955 63.200 0.144 0.000 0.884 80 S HN 0.523 nan 8.310 nan 0.000 0.491 81 I N 1.751 122.340 120.570 0.032 0.000 3.074 81 I HA 0.692 4.860 4.170 -0.003 0.000 0.310 81 I C -0.809 175.286 176.117 -0.036 0.000 1.153 81 I CA -0.756 60.485 61.300 -0.099 0.000 0.993 81 I CB 2.505 40.492 38.000 -0.020 0.000 1.237 81 I HN 0.343 nan 8.210 nan 0.000 0.443 82 T N 3.204 117.713 114.554 -0.075 0.000 2.833 82 T HA 0.711 5.060 4.350 -0.003 0.000 0.297 82 T C -0.138 174.612 174.700 0.084 0.000 1.015 82 T CA -0.462 61.676 62.100 0.063 0.000 0.963 82 T CB 1.269 70.198 68.868 0.101 0.000 0.955 82 T HN 0.869 nan 8.240 nan 0.000 0.449 83 A N 2.024 124.886 122.820 0.070 0.000 2.388 83 A HA 0.565 4.883 4.320 -0.003 0.000 0.257 83 A C 0.119 177.769 177.584 0.111 0.000 1.095 83 A CA -0.488 51.587 52.037 0.063 0.000 0.791 83 A CB 0.063 19.103 19.000 0.066 0.000 1.029 83 A HN 0.949 nan 8.150 nan 0.000 0.489 84 c N 2.189 120.846 118.600 0.094 0.000 2.322 84 c HA 0.666 5.235 4.570 -0.003 0.000 0.324 84 c C 0.443 174.652 174.090 0.198 0.000 1.249 84 c CA -0.513 55.900 56.329 0.141 0.000 1.453 84 c CB 0.150 42.672 42.510 0.020 0.000 2.145 84 c HN 0.941 nan 8.230 nan 0.000 0.466 85 R N 1.595 122.256 120.500 0.268 0.000 2.534 85 R HA 0.325 4.664 4.340 -0.003 0.000 0.301 85 R C -0.241 176.197 176.300 0.229 0.000 0.961 85 R CA -0.453 55.790 56.100 0.238 0.000 0.871 85 R CB 1.378 31.754 30.300 0.127 0.000 1.170 85 R HN 0.769 nan 8.270 nan 0.000 0.446 86 E N 1.726 121.987 120.200 0.102 0.000 2.502 86 E HA -0.053 4.296 4.350 -0.003 0.000 0.261 86 E C -0.373 176.156 176.600 -0.119 0.000 0.974 86 E CA 0.484 56.728 56.400 -0.261 0.000 0.936 86 E CB 0.677 30.240 29.700 -0.229 0.000 0.926 86 E HN 0.535 nan 8.360 nan 0.000 0.459 87 T N 0.713 115.181 114.554 -0.144 0.000 2.922 87 T HA 0.306 4.654 4.350 -0.003 0.000 0.285 87 T C 1.303 175.967 174.700 -0.061 0.000 1.005 87 T CA -0.439 61.623 62.100 -0.063 0.000 1.061 87 T CB 1.700 70.540 68.868 -0.045 0.000 1.007 87 T HN 0.482 nan 8.240 nan 0.000 0.502 88 G N 0.582 109.363 108.800 -0.031 0.000 2.527 88 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.219 88 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.219 88 G C 1.392 176.276 174.900 -0.027 0.000 1.117 88 G CA 0.760 45.845 45.100 -0.025 0.000 0.759 88 G HN 0.945 nan 8.290 nan 0.000 0.556 89 S N -0.905 114.775 115.700 -0.033 0.000 2.524 89 S HA 0.294 4.762 4.470 -0.003 0.000 0.215 89 S C 1.102 175.677 174.600 -0.042 0.000 0.986 89 S CA 0.390 58.572 58.200 -0.029 0.000 0.911 89 S CB 0.190 63.376 63.200 -0.022 0.000 0.805 89 S HN 0.191 nan 8.310 nan 0.000 0.501 90 S N 2.223 117.881 115.700 -0.070 0.000 2.596 90 S HA 0.136 4.604 4.470 -0.003 0.000 0.298 90 S C -0.285 174.286 174.600 -0.048 0.000 1.255 90 S CA -0.094 58.050 58.200 -0.093 0.000 1.083 90 S CB -0.030 63.059 63.200 -0.185 0.000 0.837 90 S HN 0.557 nan 8.310 nan 0.000 0.499 91 K N 4.501 124.886 120.400 -0.026 0.000 2.376 91 K HA 0.224 4.543 4.320 -0.003 0.000 0.257 91 K C -1.084 175.542 176.600 0.042 0.000 0.939 91 K CA -0.841 55.454 56.287 0.014 0.000 0.809 91 K CB 0.910 33.413 32.500 0.005 0.000 1.121 91 K HN 0.733 nan 8.250 nan 0.000 0.425 92 Y N 6.096 126.380 120.300 -0.027 0.000 2.610 92 Y HA 0.086 4.633 4.550 -0.006 0.000 0.332 92 Y C -1.527 174.369 175.900 -0.007 0.000 1.201 92 Y CA -0.816 57.277 58.100 -0.012 0.000 1.465 92 Y CB 0.914 39.371 38.460 -0.004 0.000 1.283 92 Y HN 0.563 nan 8.280 nan 0.000 0.563 93 P HA 0.100 nan 4.420 nan 0.000 0.261 93 P C -0.947 176.171 177.300 -0.305 0.000 1.268 93 P CA 0.372 62.901 63.100 -0.952 0.000 0.833 93 P CB 0.119 31.200 31.700 -1.031 0.000 1.231 94 N N 0.341 118.940 118.700 -0.168 0.000 3.303 94 N HA 0.118 4.856 4.740 -0.003 0.000 0.304 94 N C -0.226 175.261 175.510 -0.039 0.000 1.302 94 N CA -0.486 52.515 53.050 -0.081 0.000 1.213 94 N CB -0.415 38.032 38.487 -0.066 0.000 1.481 94 N HN 0.109 nan 8.380 nan 0.000 0.546 95 c N 1.481 120.081 118.600 -0.001 0.000 2.611 95 c HA 0.291 4.859 4.570 -0.003 0.000 0.416 95 c C 1.191 175.241 174.090 -0.066 0.000 1.366 95 c CA -0.807 55.504 56.329 -0.030 0.000 1.761 95 c CB -1.198 41.378 42.510 0.109 0.000 2.619 95 c HN 0.508 nan 8.230 nan 0.000 0.606 96 A N 3.448 126.142 122.820 -0.210 0.000 2.318 96 A HA 0.767 5.085 4.320 -0.003 0.000 0.324 96 A C -1.148 176.246 177.584 -0.316 0.000 1.170 96 A CA -0.320 51.635 52.037 -0.137 0.000 0.810 96 A CB 0.476 19.427 19.000 -0.082 0.000 1.198 96 A HN 0.815 nan 8.150 nan 0.000 0.484 97 Y N 0.747 121.070 120.300 0.037 0.000 2.485 97 Y HA 0.480 5.037 4.550 0.011 0.000 0.345 97 Y C 0.379 176.311 175.900 0.054 0.000 0.998 97 Y CA -0.557 57.572 58.100 0.049 0.000 1.059 97 Y CB 2.142 40.639 38.460 0.062 0.000 1.234 97 Y HN 0.705 nan 8.280 nan 0.000 0.461 98 K N 1.369 121.890 120.400 0.202 0.000 2.234 98 K HA 0.367 4.686 4.320 -0.003 0.000 0.282 98 K C -0.924 175.781 176.600 0.174 0.000 1.039 98 K CA -0.234 56.141 56.287 0.148 0.000 0.928 98 K CB 0.616 33.176 32.500 0.100 0.000 1.039 98 K HN 0.679 nan 8.250 nan 0.000 0.470 99 T N 3.455 118.099 114.554 0.150 0.000 2.733 99 T HA 0.205 4.553 4.350 -0.003 0.000 0.294 99 T C -0.885 173.875 174.700 0.099 0.000 0.956 99 T CA -0.398 61.792 62.100 0.150 0.000 0.987 99 T CB 1.094 70.058 68.868 0.161 0.000 0.920 99 T HN 0.530 nan 8.240 nan 0.000 0.470 100 T N 3.802 118.409 114.554 0.089 0.000 2.864 100 T HA 0.325 4.673 4.350 -0.003 0.000 0.310 100 T C -0.177 174.553 174.700 0.049 0.000 1.040 100 T CA -0.782 61.354 62.100 0.060 0.000 0.977 100 T CB 1.344 70.247 68.868 0.060 0.000 0.976 100 T HN 0.462 nan 8.240 nan 0.000 0.459 101 Q N 2.699 122.515 119.800 0.026 0.000 2.314 101 Q HA 0.655 4.993 4.340 -0.003 0.000 0.258 101 Q C -0.742 175.274 176.000 0.027 0.000 0.954 101 Q CA -0.157 55.657 55.803 0.018 0.000 0.890 101 Q CB 0.621 29.347 28.738 -0.020 0.000 1.210 101 Q HN 0.861 nan 8.270 nan 0.000 0.410 102 A N 3.958 126.801 122.820 0.037 0.000 2.583 102 A HA 0.707 5.025 4.320 -0.003 0.000 0.289 102 A C -1.376 176.226 177.584 0.030 0.000 1.151 102 A CA -0.936 51.120 52.037 0.032 0.000 0.695 102 A CB 1.609 20.632 19.000 0.039 0.000 1.290 102 A HN 0.801 nan 8.150 nan 0.000 0.419 103 N N 0.022 118.731 118.700 0.016 0.000 2.569 103 N HA 0.583 5.322 4.740 -0.003 0.000 0.254 103 N C -1.161 174.332 175.510 -0.028 0.000 1.004 103 N CA -0.200 52.849 53.050 -0.003 0.000 0.904 103 N CB 1.179 39.658 38.487 -0.012 0.000 1.165 103 N HN 0.505 nan 8.380 nan 0.000 0.513 104 K N 0.426 120.808 120.400 -0.029 0.000 2.444 104 K HA 0.442 4.760 4.320 -0.003 0.000 0.252 104 K C -1.197 175.351 176.600 -0.086 0.000 0.993 104 K CA -0.780 55.488 56.287 -0.032 0.000 0.847 104 K CB 0.889 33.419 32.500 0.052 0.000 1.340 104 K HN 0.439 nan 8.250 nan 0.000 0.446 105 H N 0.775 119.869 119.070 0.040 0.000 2.764 105 H HA 0.270 4.824 4.556 -0.004 0.000 0.341 105 H C 0.071 175.402 175.328 0.005 0.000 1.072 105 H CA -0.151 55.913 56.048 0.027 0.000 1.444 105 H CB 0.277 30.048 29.762 0.015 0.000 1.458 105 H HN 0.419 nan 8.280 nan 0.000 0.572 106 I N 0.492 121.123 120.570 0.103 0.000 2.498 106 I HA 0.488 4.657 4.170 -0.003 0.000 0.301 106 I C -0.672 175.367 176.117 -0.130 0.000 0.984 106 I CA -0.796 60.486 61.300 -0.030 0.000 1.204 106 I CB 1.391 39.447 38.000 0.093 0.000 1.362 106 I HN 0.402 nan 8.210 nan 0.000 0.471 107 I N 6.226 126.601 120.570 -0.325 0.000 2.411 107 I HA 0.388 4.556 4.170 -0.003 0.000 0.284 107 I C -0.432 175.485 176.117 -0.334 0.000 1.012 107 I CA -0.728 60.420 61.300 -0.254 0.000 1.119 107 I CB 1.836 39.707 38.000 -0.215 0.000 1.261 107 I HN 0.549 nan 8.210 nan 0.000 0.448 108 V N 2.969 122.770 119.914 -0.188 0.000 2.715 108 V HA 0.923 5.042 4.120 -0.003 0.000 0.310 108 V C 0.137 176.180 176.094 -0.085 0.000 1.054 108 V CA -0.766 61.447 62.300 -0.145 0.000 0.928 108 V CB 1.651 33.393 31.823 -0.135 0.000 1.007 108 V HN 0.689 nan 8.190 nan 0.000 0.437 109 A N 2.742 125.535 122.820 -0.045 0.000 2.331 109 A HA 0.701 5.019 4.320 -0.003 0.000 0.283 109 A C 0.060 177.573 177.584 -0.118 0.000 1.142 109 A CA -0.264 51.766 52.037 -0.013 0.000 0.812 109 A CB 0.235 19.281 19.000 0.077 0.000 1.074 109 A HN 1.118 nan 8.150 nan 0.000 0.497 110 c N 1.132 119.625 118.600 -0.178 0.000 2.454 110 c HA 0.908 5.476 4.570 -0.003 0.000 0.336 110 c C 0.091 173.946 174.090 -0.392 0.000 1.189 110 c CA -0.368 55.659 56.329 -0.503 0.000 1.877 110 c CB 1.087 42.970 42.510 -1.044 0.000 2.348 110 c HN 0.967 nan 8.230 nan 0.000 0.508 111 E N 0.416 120.393 120.200 -0.372 0.000 2.400 111 E HA 0.504 4.852 4.350 -0.003 0.000 0.285 111 E C -0.435 176.177 176.600 0.020 0.000 1.005 111 E CA 0.303 56.680 56.400 -0.039 0.000 0.816 111 E CB 1.809 31.490 29.700 -0.031 0.000 1.220 111 E HN 1.444 nan 8.360 nan 0.000 0.426 112 G N 2.660 111.547 108.800 0.145 0.000 2.549 112 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.404 112 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.404 112 G C -1.127 173.856 174.900 0.140 0.000 1.292 112 G CA -0.297 44.862 45.100 0.098 0.000 0.935 112 G HN 0.633 nan 8.290 nan 0.000 0.512 113 N N 0.965 119.710 118.700 0.075 0.000 2.629 113 N HA 0.419 5.157 4.740 -0.003 0.000 0.277 113 N C -2.267 173.263 175.510 0.033 0.000 1.188 113 N CA -0.900 52.186 53.050 0.059 0.000 0.835 113 N CB 1.312 39.817 38.487 0.030 0.000 1.420 113 N HN 0.707 nan 8.380 nan 0.000 0.542 114 P HA -0.025 nan 4.420 nan 0.000 0.267 114 P C -1.123 176.224 177.300 0.078 0.000 1.200 114 P CA 0.105 63.231 63.100 0.043 0.000 0.772 114 P CB 0.554 32.265 31.700 0.018 0.000 0.855 115 Y N 3.220 123.477 120.300 -0.072 0.000 2.556 115 Y HA 0.347 4.900 4.550 0.005 0.000 0.352 115 Y C 0.105 175.926 175.900 -0.132 0.000 1.006 115 Y CA -0.628 57.414 58.100 -0.097 0.000 1.277 115 Y CB -0.182 38.213 38.460 -0.110 0.000 1.136 115 Y HN 0.253 nan 8.280 nan 0.000 0.523 116 V N 3.891 123.632 119.914 -0.288 0.000 3.074 116 V HA 0.749 4.867 4.120 -0.003 0.000 0.314 116 V C -2.913 172.907 176.094 -0.456 0.000 1.117 116 V CA -3.424 58.684 62.300 -0.319 0.000 1.014 116 V CB 1.925 33.640 31.823 -0.180 0.000 1.057 116 V HN 0.462 nan 8.190 nan 0.000 0.438 117 P HA 0.227 nan 4.420 nan 0.000 0.267 117 P C 0.430 177.223 177.300 -0.844 0.000 1.209 117 P CA 0.333 62.935 63.100 -0.829 0.000 0.763 117 P CB 0.854 31.783 31.700 -1.284 0.000 0.816 118 V N -0.032 119.584 119.914 -0.497 0.000 3.432 118 V HA 0.403 4.522 4.120 -0.003 0.000 0.298 118 V C -0.072 175.982 176.094 -0.066 0.000 1.464 118 V CA 0.456 62.623 62.300 -0.222 0.000 1.046 118 V CB -0.519 31.191 31.823 -0.188 0.000 0.887 118 V HN 0.438 nan 8.190 nan 0.000 0.441 119 H N 0.060 119.173 119.070 0.072 0.000 3.099 119 H HA 0.418 4.975 4.556 0.001 0.000 0.342 119 H C -1.828 173.656 175.328 0.260 0.000 1.054 119 H CA -1.127 55.051 56.048 0.217 0.000 1.328 119 H CB 1.771 31.572 29.762 0.065 0.000 1.876 119 H HN 0.296 nan 8.280 nan 0.000 0.495 120 F N 3.296 123.401 119.950 0.258 0.000 2.413 120 F HA 0.082 4.612 4.527 0.006 0.000 0.359 120 F C 1.119 176.895 175.800 -0.040 0.000 1.122 120 F CA 0.011 57.989 58.000 -0.036 0.000 1.160 120 F CB 0.522 39.122 39.000 -0.667 0.000 1.146 120 F HN 0.596 nan 8.300 nan 0.000 0.514 121 D N 3.642 123.851 120.400 -0.317 0.000 2.202 121 D HA 0.275 4.913 4.640 -0.003 0.000 0.214 121 D C 0.059 176.198 176.300 -0.270 0.000 0.967 121 D CA 1.291 55.146 54.000 -0.240 0.000 0.871 121 D CB 0.395 41.071 40.800 -0.208 0.000 1.020 121 D HN 0.575 nan 8.370 nan 0.000 0.474 122 A N -1.272 121.253 122.820 -0.493 0.000 2.467 122 A HA 0.586 4.905 4.320 -0.003 0.000 0.301 122 A C -1.367 176.031 177.584 -0.309 0.000 1.126 122 A CA -0.135 51.736 52.037 -0.276 0.000 0.632 122 A CB 0.727 19.654 19.000 -0.121 0.000 1.331 122 A HN 0.205 nan 8.150 nan 0.000 0.482 123 S N -0.366 115.325 115.700 -0.015 0.000 2.526 123 S HA 0.761 5.229 4.470 -0.003 0.000 0.293 123 S C -0.340 174.288 174.600 0.048 0.000 1.092 123 S CA -0.404 57.830 58.200 0.057 0.000 0.980 123 S CB 1.128 64.432 63.200 0.173 0.000 1.048 123 S HN 1.416 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.954 119.914 0.067 0.000 2.409 124 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 124 V CA 0.000 62.340 62.300 0.067 0.000 1.235 124 V CB 0.000 31.883 31.823 0.100 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556