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 2jkl_1_E DATA FIRST_RESID 0 DATA SEQUENCE GSFTPSGTTG TTKLTVTEKC QVRVGDLTVA KTRGQLTDAA PIGPVTVQAL DATA SEQUENCE GCDARQVALK ADTDNFEXGK FFLISDNNRD KLYVNIRPTD NSAWTTDNGV DATA SEQUENCE FYKNDVGSWG GIIGIYVDGQ QTNTPPGNYT LTLTGGYWA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.197 174.900 -1.172 0.000 0.946 0 G CA 0.000 44.594 45.100 -0.843 0.000 0.502 1 S N 0.358 115.117 115.700 -1.570 0.000 2.537 1 S HA 0.730 5.200 4.470 -0.000 0.000 0.271 1 S C -1.381 172.848 174.600 -0.618 0.000 1.148 1 S CA -0.833 56.840 58.200 -0.878 0.000 0.868 1 S CB 1.602 64.564 63.200 -0.397 0.000 1.115 1 S HN 1.582 nan 8.310 nan 0.000 0.461 2 F N 2.432 122.220 119.950 -0.270 0.000 2.396 2 F HA 0.612 5.139 4.527 -0.000 0.000 0.343 2 F C 0.054 175.739 175.800 -0.192 0.000 1.104 2 F CA 0.180 58.136 58.000 -0.073 0.000 1.161 2 F CB 1.341 40.422 39.000 0.136 0.000 1.146 2 F HN 0.669 nan 8.300 nan 0.000 0.522 3 T N 7.792 121.665 114.554 -1.135 0.000 2.788 3 T HA 0.310 4.660 4.350 -0.000 0.000 0.296 3 T C -2.660 171.224 174.700 -1.360 0.000 1.009 3 T CA -1.384 60.069 62.100 -1.078 0.000 0.949 3 T CB 1.218 69.352 68.868 -1.223 0.000 0.946 3 T HN 0.310 nan 8.240 nan 0.000 0.453 4 P HA 0.276 nan 4.420 nan 0.000 0.266 4 P C -0.495 176.644 177.300 -0.269 0.000 1.215 4 P CA -0.037 62.830 63.100 -0.388 0.000 0.763 4 P CB 0.532 32.221 31.700 -0.018 0.000 0.806 5 S N 2.579 118.188 115.700 -0.151 0.000 2.548 5 S HA 0.600 5.070 4.470 -0.000 0.000 0.168 5 S C -0.455 174.192 174.600 0.079 0.000 1.068 5 S CA 0.156 58.346 58.200 -0.016 0.000 1.129 5 S CB -0.646 62.575 63.200 0.035 0.000 1.435 5 S HN 0.715 nan 8.310 nan 0.000 0.410 6 G N 1.719 110.572 108.800 0.088 0.000 2.351 6 G HA2 0.396 4.356 3.960 -0.000 0.000 0.279 6 G HA3 0.396 4.356 3.960 -0.000 0.000 0.279 6 G C -0.483 174.478 174.900 0.100 0.000 1.297 6 G CA 0.156 45.322 45.100 0.109 0.000 0.886 6 G HN 1.080 nan 8.290 nan 0.000 0.493 7 T N -2.372 112.242 114.554 0.100 0.000 2.910 7 T HA 0.757 5.107 4.350 -0.000 0.000 0.279 7 T C -0.147 174.607 174.700 0.091 0.000 0.989 7 T CA -0.118 62.031 62.100 0.082 0.000 0.968 7 T CB 1.813 70.719 68.868 0.063 0.000 1.135 7 T HN 0.741 nan 8.240 nan 0.000 0.562 8 T N 0.577 115.173 114.554 0.070 0.000 2.797 8 T HA 0.671 5.021 4.350 -0.000 0.000 0.279 8 T C 0.169 174.895 174.700 0.043 0.000 0.991 8 T CA -0.670 61.468 62.100 0.063 0.000 0.979 8 T CB 1.199 70.102 68.868 0.058 0.000 0.943 8 T HN 0.996 nan 8.240 nan 0.000 0.444 9 G N 1.502 110.323 108.800 0.034 0.000 2.379 9 G HA2 0.578 4.538 3.960 -0.000 0.000 0.327 9 G HA3 0.578 4.538 3.960 -0.000 0.000 0.327 9 G C -0.699 174.202 174.900 0.001 0.000 1.145 9 G CA -0.531 44.577 45.100 0.014 0.000 0.905 9 G HN 0.616 nan 8.290 nan 0.000 0.466 10 T N 1.359 115.912 114.554 -0.003 0.000 2.809 10 T HA 0.486 4.835 4.350 -0.000 0.000 0.284 10 T C -0.104 174.587 174.700 -0.016 0.000 0.992 10 T CA -0.268 61.828 62.100 -0.006 0.000 0.957 10 T CB 1.517 70.387 68.868 0.004 0.000 0.942 10 T HN 0.371 nan 8.240 nan 0.000 0.439 11 T N 4.999 119.538 114.554 -0.024 0.000 2.749 11 T HA 0.411 4.761 4.350 -0.000 0.000 0.287 11 T C -0.065 174.632 174.700 -0.006 0.000 0.970 11 T CA -0.653 61.428 62.100 -0.031 0.000 0.980 11 T CB 0.516 69.347 68.868 -0.061 0.000 0.924 11 T HN 0.377 nan 8.240 nan 0.000 0.456 12 K N 2.475 122.875 120.400 -0.000 0.000 2.259 12 K HA 0.749 5.069 4.320 -0.000 0.000 0.252 12 K C -1.321 175.296 176.600 0.028 0.000 0.936 12 K CA -1.026 55.275 56.287 0.023 0.000 0.810 12 K CB 2.227 34.738 32.500 0.018 0.000 1.143 12 K HN 0.281 nan 8.250 nan 0.000 0.427 13 L N 0.742 122.005 121.223 0.067 0.000 2.505 13 L HA 0.368 4.708 4.340 -0.000 0.000 0.266 13 L C -1.363 175.581 176.870 0.122 0.000 0.954 13 L CA 0.030 54.907 54.840 0.063 0.000 0.852 13 L CB 2.482 44.558 42.059 0.028 0.000 1.282 13 L HN 0.542 nan 8.230 nan 0.000 0.403 14 T N 4.261 118.865 114.554 0.084 0.000 2.749 14 T HA 0.593 4.943 4.350 -0.000 0.000 0.287 14 T C -0.468 174.286 174.700 0.090 0.000 0.970 14 T CA -0.280 61.885 62.100 0.107 0.000 0.980 14 T CB 1.174 70.079 68.868 0.061 0.000 0.924 14 T HN 0.378 nan 8.240 nan 0.000 0.456 15 V N 4.676 124.674 119.914 0.140 0.000 2.439 15 V HA 0.668 4.788 4.120 -0.000 0.000 0.282 15 V C 0.747 176.885 176.094 0.072 0.000 1.039 15 V CA -0.587 61.753 62.300 0.067 0.000 0.913 15 V CB 1.501 33.334 31.823 0.017 0.000 0.983 15 V HN 1.102 nan 8.190 nan 0.000 0.460 16 T N 1.322 115.897 114.554 0.036 0.000 2.888 16 T HA 0.617 4.967 4.350 -0.000 0.000 0.288 16 T C -0.431 174.282 174.700 0.020 0.000 1.063 16 T CA -0.875 61.243 62.100 0.031 0.000 1.010 16 T CB 2.211 71.093 68.868 0.022 0.000 1.214 16 T HN 0.459 nan 8.240 nan 0.000 0.533 17 E N 0.453 120.664 120.200 0.018 0.000 2.602 17 E HA 0.264 4.614 4.350 -0.000 0.000 0.255 17 E C 1.110 177.714 176.600 0.008 0.000 1.268 17 E CA -0.850 55.557 56.400 0.012 0.000 1.007 17 E CB 0.661 30.368 29.700 0.012 0.000 1.208 17 E HN 0.626 nan 8.360 nan 0.000 0.584 18 K N 0.466 120.869 120.400 0.006 0.000 2.063 18 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 18 K C 0.825 177.427 176.600 0.004 0.000 1.048 18 K CA 0.610 56.900 56.287 0.004 0.000 0.928 18 K CB -0.339 32.162 32.500 0.003 0.000 0.713 18 K HN 0.494 nan 8.250 nan 0.000 0.442 19 C N 3.192 122.495 119.300 0.005 0.000 2.442 19 C HA 0.259 4.718 4.460 -0.000 0.000 0.362 19 C C -0.012 174.982 174.990 0.006 0.000 1.242 19 C CA -0.517 58.504 59.018 0.005 0.000 1.741 19 C CB -1.008 26.734 27.740 0.005 0.000 2.378 19 C HN 0.396 nan 8.230 nan 0.000 0.549 20 Q N 4.895 124.699 119.800 0.006 0.000 2.333 20 Q HA 0.616 4.956 4.340 -0.000 0.000 0.268 20 Q C -1.559 174.445 176.000 0.006 0.000 1.007 20 Q CA -0.504 55.304 55.803 0.007 0.000 0.810 20 Q CB 1.685 30.427 28.738 0.007 0.000 1.264 20 Q HN 0.690 nan 8.270 nan 0.000 0.452 21 V N 5.278 125.196 119.914 0.007 0.000 2.293 21 V HA 0.413 4.532 4.120 -0.000 0.000 0.275 21 V C -0.300 175.797 176.094 0.006 0.000 1.021 21 V CA -0.650 61.654 62.300 0.006 0.000 0.815 21 V CB 1.042 32.868 31.823 0.005 0.000 1.025 21 V HN 0.743 nan 8.190 nan 0.000 0.448 22 R N 3.333 123.837 120.500 0.005 0.000 2.248 22 R HA 0.552 4.891 4.340 -0.000 0.000 0.328 22 R C -0.822 175.481 176.300 0.004 0.000 1.067 22 R CA -0.303 55.800 56.100 0.005 0.000 0.924 22 R CB 1.361 31.664 30.300 0.004 0.000 1.013 22 R HN 0.512 nan 8.270 nan 0.000 0.454 23 V N 3.291 123.207 119.914 0.004 0.000 2.417 23 V HA 0.604 4.724 4.120 -0.000 0.000 0.291 23 V C 0.884 176.980 176.094 0.002 0.000 1.024 23 V CA -0.056 62.245 62.300 0.003 0.000 0.861 23 V CB 1.162 32.986 31.823 0.002 0.000 0.985 23 V HN 1.085 nan 8.190 nan 0.000 0.436 24 G N 4.797 113.598 108.800 0.002 0.000 2.642 24 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.231 24 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.231 24 G C -0.541 174.359 174.900 0.001 0.000 1.338 24 G CA -0.285 44.816 45.100 0.001 0.000 0.883 24 G HN 0.696 nan 8.290 nan 0.000 0.570 25 D N -0.137 120.264 120.400 0.001 0.000 2.419 25 D HA 0.343 4.983 4.640 -0.000 0.000 0.236 25 D C 1.009 177.310 176.300 0.001 0.000 1.165 25 D CA -0.097 53.903 54.000 0.000 0.000 0.882 25 D CB 0.729 41.529 40.800 0.000 0.000 1.201 25 D HN 0.709 nan 8.370 nan 0.000 0.443 26 L N 1.892 123.115 121.223 -0.000 0.000 2.490 26 L HA 0.190 4.530 4.340 -0.000 0.000 0.274 26 L C 0.401 177.270 176.870 -0.000 0.000 1.201 26 L CA 0.772 55.612 54.840 -0.000 0.000 0.869 26 L CB 0.117 42.175 42.059 -0.002 0.000 1.123 26 L HN 0.581 nan 8.230 nan 0.000 0.484 27 T N 1.374 115.928 114.554 0.001 0.000 2.841 27 T HA 0.560 4.910 4.350 -0.000 0.000 0.296 27 T C -0.560 174.140 174.700 0.001 0.000 1.166 27 T CA -0.927 61.174 62.100 0.001 0.000 1.007 27 T CB 0.921 69.792 68.868 0.005 0.000 1.253 27 T HN 0.343 nan 8.240 nan 0.000 0.511 28 V N 1.497 121.411 119.914 -0.000 0.000 2.439 28 V HA 0.597 4.717 4.120 -0.000 0.000 0.271 28 V C 0.560 176.657 176.094 0.005 0.000 1.040 28 V CA 0.087 62.385 62.300 -0.003 0.000 1.002 28 V CB -0.279 31.537 31.823 -0.011 0.000 1.000 28 V HN 1.263 nan 8.190 nan 0.000 0.477 29 A N 6.084 128.906 122.820 0.003 0.000 2.486 29 A HA 0.873 5.193 4.320 -0.000 0.000 0.300 29 A C -0.685 176.900 177.584 0.001 0.000 1.048 29 A CA -0.886 51.156 52.037 0.009 0.000 0.696 29 A CB 1.749 20.756 19.000 0.012 0.000 1.278 29 A HN 0.728 nan 8.150 nan 0.000 0.405 30 K N 0.660 121.060 120.400 -0.001 0.000 2.502 30 K HA 0.608 4.928 4.320 -0.000 0.000 0.257 30 K C -0.338 176.257 176.600 -0.007 0.000 0.938 30 K CA -0.627 55.655 56.287 -0.009 0.000 0.819 30 K CB 2.304 34.791 32.500 -0.021 0.000 1.333 30 K HN 0.887 nan 8.250 nan 0.000 0.434 31 T N -1.430 113.121 114.554 -0.006 0.000 2.868 31 T HA 0.115 4.465 4.350 -0.000 0.000 0.292 31 T C 1.201 175.892 174.700 -0.014 0.000 1.028 31 T CA -0.498 61.600 62.100 -0.005 0.000 1.059 31 T CB 0.807 69.674 68.868 -0.002 0.000 0.991 31 T HN 0.745 nan 8.240 nan 0.000 0.531 32 R N 1.233 121.725 120.500 -0.013 0.000 2.152 32 R HA 0.021 4.361 4.340 -0.000 0.000 0.232 32 R C 2.288 178.576 176.300 -0.020 0.000 1.117 32 R CA 1.256 57.341 56.100 -0.025 0.000 0.981 32 R CB -1.159 29.130 30.300 -0.018 0.000 0.870 32 R HN 0.741 nan 8.270 nan 0.000 0.451 33 G N 1.057 109.851 108.800 -0.011 0.000 2.509 33 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 33 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 33 G C 1.225 176.120 174.900 -0.008 0.000 1.124 33 G CA 0.092 45.188 45.100 -0.008 0.000 0.776 33 G HN 0.395 nan 8.290 nan 0.000 0.547 34 Q N -0.618 119.175 119.800 -0.011 0.000 2.403 34 Q HA 0.263 4.603 4.340 -0.000 0.000 0.203 34 Q C 0.794 176.786 176.000 -0.012 0.000 0.932 34 Q CA -0.183 55.615 55.803 -0.009 0.000 0.945 34 Q CB 0.181 28.913 28.738 -0.010 0.000 1.045 34 Q HN 0.389 nan 8.270 nan 0.000 0.511 35 L N 2.511 123.722 121.223 -0.020 0.000 2.583 35 L HA 0.122 4.462 4.340 -0.000 0.000 0.239 35 L C 0.414 177.279 176.870 -0.007 0.000 1.347 35 L CA -0.376 54.450 54.840 -0.024 0.000 1.246 35 L CB -0.844 41.184 42.059 -0.050 0.000 1.496 35 L HN 0.096 nan 8.230 nan 0.000 0.413 36 T N -4.190 110.365 114.554 0.002 0.000 2.874 36 T HA 0.196 4.546 4.350 -0.000 0.000 0.281 36 T C -0.038 174.672 174.700 0.017 0.000 0.994 36 T CA -0.929 61.175 62.100 0.007 0.000 1.015 36 T CB 1.766 70.637 68.868 0.006 0.000 1.028 36 T HN 0.174 nan 8.240 nan 0.000 0.523 37 D N 0.490 120.899 120.400 0.014 0.000 2.493 37 D HA 0.333 4.973 4.640 -0.000 0.000 0.240 37 D C 1.205 177.517 176.300 0.019 0.000 1.142 37 D CA 1.333 55.343 54.000 0.017 0.000 0.872 37 D CB -0.100 40.703 40.800 0.004 0.000 1.173 37 D HN 1.104 nan 8.370 nan 0.000 0.467 38 A N 2.233 125.075 122.820 0.036 0.000 3.383 38 A HA -0.142 4.177 4.320 -0.000 0.000 0.264 38 A C 0.895 178.551 177.584 0.121 0.000 1.154 38 A CA 0.912 52.971 52.037 0.036 0.000 1.179 38 A CB -2.321 16.651 19.000 -0.046 0.000 1.133 38 A HN 1.252 nan 8.150 nan 0.000 0.933 39 A N 0.729 123.610 122.820 0.102 0.000 2.524 39 A HA 0.527 4.847 4.320 -0.000 0.000 0.250 39 A C -1.495 176.172 177.584 0.137 0.000 1.078 39 A CA -0.282 51.812 52.037 0.096 0.000 0.761 39 A CB -0.168 18.857 19.000 0.042 0.000 1.012 39 A HN 0.482 nan 8.150 nan 0.000 0.500 40 P HA 0.216 nan 4.420 nan 0.000 0.276 40 P C 0.290 177.537 177.300 -0.088 0.000 1.230 40 P CA 0.037 63.136 63.100 -0.002 0.000 0.776 40 P CB 0.942 32.656 31.700 0.024 0.000 0.888 41 I N 0.891 121.350 120.570 -0.185 0.000 3.039 41 I HA 0.299 4.469 4.170 -0.000 0.000 0.270 41 I C 1.146 177.180 176.117 -0.139 0.000 1.150 41 I CA 0.698 61.919 61.300 -0.132 0.000 1.448 41 I CB 0.183 38.109 38.000 -0.123 0.000 1.197 41 I HN 0.523 nan 8.210 nan 0.000 0.450 42 G N 1.273 109.948 108.800 -0.208 0.000 2.384 42 G HA2 0.264 4.224 3.960 -0.000 0.000 0.300 42 G HA3 0.264 4.224 3.960 -0.000 0.000 0.300 42 G C -3.215 171.564 174.900 -0.203 0.000 1.582 42 G CA -0.661 44.341 45.100 -0.164 0.000 0.875 42 G HN -0.260 nan 8.290 nan 0.000 0.628 43 P HA 0.627 nan 4.420 nan 0.000 0.284 43 P C -0.729 176.511 177.300 -0.102 0.000 1.258 43 P CA -0.605 62.416 63.100 -0.132 0.000 0.824 43 P CB 2.182 33.831 31.700 -0.085 0.000 1.038 44 V N 1.581 121.441 119.914 -0.090 0.000 2.443 44 V HA 0.266 4.386 4.120 -0.000 0.000 0.293 44 V C 0.667 176.746 176.094 -0.025 0.000 1.021 44 V CA -0.546 61.718 62.300 -0.060 0.000 0.848 44 V CB 1.280 33.056 31.823 -0.079 0.000 0.998 44 V HN 0.731 nan 8.190 nan 0.000 0.424 45 T N 2.423 116.965 114.554 -0.020 0.000 2.907 45 T HA 0.669 5.019 4.350 -0.000 0.000 0.298 45 T C -0.418 174.290 174.700 0.013 0.000 1.017 45 T CA -0.489 61.597 62.100 -0.023 0.000 1.118 45 T CB 1.529 70.377 68.868 -0.033 0.000 0.948 45 T HN 0.351 nan 8.240 nan 0.000 0.531 46 V N 3.524 123.436 119.914 -0.004 0.000 2.577 46 V HA 0.470 4.590 4.120 -0.000 0.000 0.303 46 V C -0.831 175.252 176.094 -0.017 0.000 1.042 46 V CA -0.795 61.553 62.300 0.080 0.000 0.872 46 V CB 1.875 33.889 31.823 0.319 0.000 0.998 46 V HN 0.911 nan 8.190 nan 0.000 0.423 47 Q N 3.207 123.033 119.800 0.043 0.000 2.337 47 Q HA 0.636 4.976 4.340 -0.000 0.000 0.260 47 Q C -0.473 175.572 176.000 0.076 0.000 0.982 47 Q CA -0.193 55.616 55.803 0.011 0.000 0.734 47 Q CB 2.449 31.181 28.738 -0.011 0.000 1.272 47 Q HN 0.900 nan 8.270 nan 0.000 0.461 48 A N 3.040 125.925 122.820 0.107 0.000 2.303 48 A HA 0.852 5.172 4.320 -0.000 0.000 0.317 48 A C -0.708 176.924 177.584 0.081 0.000 1.149 48 A CA -0.303 51.813 52.037 0.132 0.000 0.822 48 A CB 0.660 19.780 19.000 0.200 0.000 1.131 48 A HN 0.573 nan 8.150 nan 0.000 0.493 49 L N 0.548 121.813 121.223 0.069 0.000 2.431 49 L HA 0.659 4.999 4.340 -0.000 0.000 0.266 49 L C 0.925 177.813 176.870 0.030 0.000 0.978 49 L CA 0.545 55.410 54.840 0.041 0.000 0.822 49 L CB 2.114 44.193 42.059 0.033 0.000 1.310 49 L HN 1.358 nan 8.230 nan 0.000 0.409 50 G N 1.101 109.909 108.800 0.012 0.000 2.160 50 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.251 50 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.251 50 G C 0.322 175.199 174.900 -0.037 0.000 1.008 50 G CA 0.318 45.412 45.100 -0.011 0.000 0.724 50 G HN 0.669 nan 8.290 nan 0.000 0.514 51 C N 1.468 120.756 119.300 -0.020 0.000 2.548 51 C HA 0.275 4.735 4.460 -0.000 0.000 0.297 51 C C 2.059 177.026 174.990 -0.039 0.000 1.422 51 C CA -0.283 58.707 59.018 -0.047 0.000 1.785 51 C CB -0.833 26.911 27.740 0.007 0.000 2.593 51 C HN 0.728 nan 8.230 nan 0.000 0.545 52 D N 1.843 122.222 120.400 -0.035 0.000 2.182 52 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 52 D C 1.411 177.686 176.300 -0.042 0.000 0.986 52 D CA 1.676 55.660 54.000 -0.026 0.000 0.847 52 D CB 0.154 40.940 40.800 -0.022 0.000 0.942 52 D HN 0.518 nan 8.370 nan 0.000 0.467 53 A N -0.220 122.557 122.820 -0.072 0.000 2.574 53 A HA 0.282 4.602 4.320 -0.000 0.000 0.283 53 A C 0.419 177.938 177.584 -0.109 0.000 1.270 53 A CA -0.503 51.486 52.037 -0.079 0.000 0.945 53 A CB 0.382 19.334 19.000 -0.079 0.000 1.127 53 A HN -0.073 nan 8.150 nan 0.000 0.522 54 R N -0.187 120.242 120.500 -0.119 0.000 2.837 54 R HA 0.442 4.782 4.340 -0.000 0.000 0.271 54 R C -1.089 175.188 176.300 -0.038 0.000 0.993 54 R CA -0.512 55.508 56.100 -0.133 0.000 0.931 54 R CB 0.922 31.014 30.300 -0.348 0.000 1.206 54 R HN 0.412 nan 8.270 nan 0.000 0.474 55 Q N 0.984 120.804 119.800 0.034 0.000 2.322 55 Q HA 0.293 4.633 4.340 -0.000 0.000 0.256 55 Q C -0.170 175.898 176.000 0.113 0.000 0.960 55 Q CA -0.485 55.340 55.803 0.037 0.000 0.934 55 Q CB 1.720 30.509 28.738 0.084 0.000 1.200 55 Q HN 0.222 nan 8.270 nan 0.000 0.435 56 V N 2.199 122.136 119.914 0.038 0.000 2.788 56 V HA 0.295 4.415 4.120 -0.000 0.000 0.307 56 V C 0.179 176.398 176.094 0.208 0.000 1.069 56 V CA 0.453 62.849 62.300 0.160 0.000 1.173 56 V CB 0.798 32.736 31.823 0.192 0.000 0.925 56 V HN 0.876 nan 8.190 nan 0.000 0.492 57 A N 5.810 128.883 122.820 0.422 0.000 2.587 57 A HA 0.847 5.167 4.320 -0.000 0.000 0.293 57 A C -1.671 176.262 177.584 0.582 0.000 1.087 57 A CA -0.616 51.751 52.037 0.551 0.000 0.692 57 A CB 1.623 21.033 19.000 0.683 0.000 1.291 57 A HN 0.548 nan 8.150 nan 0.000 0.407 58 L N 1.172 122.655 121.223 0.433 0.000 2.385 58 L HA 0.594 4.934 4.340 -0.000 0.000 0.273 58 L C -0.161 176.662 176.870 -0.079 0.000 0.990 58 L CA -0.379 54.593 54.840 0.220 0.000 0.821 58 L CB 1.490 43.655 42.059 0.177 0.000 1.279 58 L HN 0.941 nan 8.230 nan 0.000 0.412 59 K N 2.000 122.183 120.400 -0.361 0.000 2.244 59 K HA 0.777 5.097 4.320 -0.000 0.000 0.260 59 K C -0.442 176.039 176.600 -0.198 0.000 0.951 59 K CA -0.393 55.576 56.287 -0.530 0.000 0.826 59 K CB 1.976 33.757 32.500 -1.198 0.000 1.108 59 K HN 0.747 nan 8.250 nan 0.000 0.433 60 A N 3.596 126.364 122.820 -0.087 0.000 2.340 60 A HA 0.228 4.548 4.320 -0.000 0.000 0.268 60 A C -0.631 177.068 177.584 0.192 0.000 1.100 60 A CA -0.501 51.580 52.037 0.074 0.000 0.803 60 A CB 0.317 19.470 19.000 0.254 0.000 1.043 60 A HN 0.872 nan 8.150 nan 0.000 0.488 61 D N 0.847 121.341 120.400 0.156 0.000 2.449 61 D HA 0.166 4.806 4.640 -0.000 0.000 0.236 61 D C 1.479 177.906 176.300 0.211 0.000 1.149 61 D CA 0.898 54.990 54.000 0.152 0.000 0.878 61 D CB 0.667 41.514 40.800 0.078 0.000 1.198 61 D HN 0.549 nan 8.370 nan 0.000 0.446 62 T N 0.678 115.309 114.554 0.127 0.000 2.721 62 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 62 T C 0.889 175.406 174.700 -0.306 0.000 1.038 62 T CA 1.214 63.237 62.100 -0.129 0.000 1.145 62 T CB -0.103 68.719 68.868 -0.076 0.000 0.858 62 T HN 0.399 nan 8.240 nan 0.000 0.459 63 D N 0.832 121.172 120.400 -0.099 0.000 2.363 63 D HA 0.039 4.679 4.640 -0.000 0.000 0.226 63 D C 1.166 177.465 176.300 -0.003 0.000 1.020 63 D CA 0.477 54.457 54.000 -0.033 0.000 0.892 63 D CB -0.360 40.452 40.800 0.019 0.000 0.900 63 D HN 0.497 nan 8.370 nan 0.000 0.531 64 N N -0.685 117.930 118.700 -0.141 0.000 2.203 64 N HA 0.136 4.876 4.740 -0.000 0.000 0.207 64 N C -0.476 174.523 175.510 -0.851 0.000 1.130 64 N CA -0.258 52.575 53.050 -0.361 0.000 0.861 64 N CB 0.544 38.996 38.487 -0.057 0.000 1.005 64 N HN 0.091 nan 8.380 nan 0.000 0.507 65 F N -1.293 118.189 119.950 -0.780 0.000 2.631 65 F HA 0.697 5.224 4.527 -0.000 0.000 0.308 65 F C -0.873 174.832 175.800 -0.158 0.000 1.097 65 F CA -0.892 56.708 58.000 -0.667 0.000 0.952 65 F CB 1.490 40.217 39.000 -0.455 0.000 1.307 65 F HN -0.259 nan 8.300 nan 0.000 0.450 69 K N 0.307 120.658 120.400 -0.082 0.000 2.259 69 K HA 0.725 5.045 4.320 -0.000 0.000 0.249 69 K C -1.284 175.256 176.600 -0.101 0.000 0.942 69 K CA -0.721 55.584 56.287 0.031 0.000 0.816 69 K CB 1.932 34.606 32.500 0.290 0.000 1.155 69 K HN 0.027 nan 8.250 nan 0.000 0.428 70 F N 2.418 122.461 119.950 0.155 0.000 2.470 70 F HA 0.576 5.103 4.527 -0.000 0.000 0.329 70 F C -0.296 175.540 175.800 0.061 0.000 1.072 70 F CA -0.697 57.261 58.000 -0.070 0.000 0.989 70 F CB 1.126 40.065 39.000 -0.103 0.000 1.193 70 F HN 0.404 nan 8.300 nan 0.000 0.481 71 F N 0.283 120.370 119.950 0.228 0.000 2.688 71 F HA 0.615 5.142 4.527 -0.000 0.000 0.308 71 F C -1.920 173.894 175.800 0.024 0.000 1.117 71 F CA -1.491 56.520 58.000 0.018 0.000 0.976 71 F CB 0.236 39.053 39.000 -0.304 0.000 1.291 71 F HN 0.137 nan 8.300 nan 0.000 0.439 72 L N 2.804 124.161 121.223 0.224 0.000 2.436 72 L HA 0.532 4.872 4.340 -0.000 0.000 0.265 72 L C -0.345 176.730 176.870 0.342 0.000 1.168 72 L CA -0.090 54.877 54.840 0.211 0.000 0.815 72 L CB 0.915 43.078 42.059 0.174 0.000 1.109 72 L HN 0.700 nan 8.230 nan 0.000 0.462 73 I N 0.484 121.222 120.570 0.279 0.000 2.608 73 I HA 0.413 4.583 4.170 -0.000 0.000 0.295 73 I C 0.007 176.111 176.117 -0.022 0.000 1.049 73 I CA -0.186 61.235 61.300 0.202 0.000 1.063 73 I CB 1.953 40.060 38.000 0.178 0.000 1.248 73 I HN 0.708 nan 8.210 nan 0.000 0.424 74 S N 3.902 119.434 115.700 -0.280 0.000 2.589 74 S HA 0.127 4.597 4.470 -0.000 0.000 0.265 74 S C 0.688 175.111 174.600 -0.294 0.000 1.342 74 S CA -0.269 57.545 58.200 -0.643 0.000 1.005 74 S CB 0.539 63.323 63.200 -0.694 0.000 0.909 74 S HN 0.642 nan 8.310 nan 0.000 0.555 75 D N 1.583 121.820 120.400 -0.272 0.000 2.149 75 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 75 D C 1.552 177.787 176.300 -0.108 0.000 0.990 75 D CA 1.674 55.587 54.000 -0.144 0.000 0.839 75 D CB -0.490 40.239 40.800 -0.119 0.000 0.948 75 D HN 0.837 nan 8.370 nan 0.000 0.460 76 N N 0.042 118.669 118.700 -0.122 0.000 2.449 76 N HA -0.090 4.650 4.740 -0.000 0.000 0.191 76 N C 0.280 175.749 175.510 -0.069 0.000 1.161 76 N CA 0.359 53.359 53.050 -0.082 0.000 0.863 76 N CB -0.222 38.219 38.487 -0.075 0.000 0.980 76 N HN -0.065 nan 8.380 nan 0.000 0.458 77 N N -0.633 118.023 118.700 -0.075 0.000 2.909 77 N HA -0.236 4.504 4.740 -0.000 0.000 0.242 77 N C 0.703 176.184 175.510 -0.048 0.000 0.975 77 N CA 1.254 54.277 53.050 -0.045 0.000 0.921 77 N CB -1.092 37.378 38.487 -0.027 0.000 1.112 77 N HN 0.570 nan 8.380 nan 0.000 0.581 78 R N -0.284 120.176 120.500 -0.067 0.000 2.105 78 R HA 0.126 4.466 4.340 -0.000 0.000 0.214 78 R C -0.614 175.648 176.300 -0.063 0.000 1.091 78 R CA 0.826 56.890 56.100 -0.060 0.000 1.007 78 R CB 0.247 30.517 30.300 -0.051 0.000 0.912 78 R HN 0.219 nan 8.270 nan 0.000 0.450 79 D N 1.298 121.667 120.400 -0.052 0.000 2.168 79 D HA 0.185 4.825 4.640 -0.000 0.000 0.246 79 D C -0.787 175.556 176.300 0.072 0.000 1.050 79 D CA -0.082 53.931 54.000 0.021 0.000 0.857 79 D CB 1.989 42.864 40.800 0.126 0.000 1.169 79 D HN 0.017 nan 8.370 nan 0.000 0.453 80 K N 1.016 121.370 120.400 -0.077 0.000 2.207 80 K HA 0.492 4.812 4.320 -0.000 0.000 0.255 80 K C -0.817 175.644 176.600 -0.232 0.000 0.941 80 K CA -0.980 55.139 56.287 -0.280 0.000 0.825 80 K CB 2.033 33.965 32.500 -0.947 0.000 1.119 80 K HN 0.118 nan 8.250 nan 0.000 0.430 81 L N 3.800 124.922 121.223 -0.167 0.000 2.401 81 L HA 0.326 4.666 4.340 -0.000 0.000 0.263 81 L C -1.502 175.345 176.870 -0.039 0.000 1.004 81 L CA -0.420 54.328 54.840 -0.154 0.000 0.881 81 L CB 0.182 42.089 42.059 -0.253 0.000 1.219 81 L HN 0.467 nan 8.230 nan 0.000 0.441 82 Y N 3.878 124.242 120.300 0.106 0.000 2.610 82 Y HA 0.417 4.967 4.550 -0.000 0.000 0.332 82 Y C 0.785 176.760 175.900 0.124 0.000 1.201 82 Y CA 0.472 58.678 58.100 0.177 0.000 1.465 82 Y CB 0.743 39.278 38.460 0.125 0.000 1.283 82 Y HN 0.497 nan 8.280 nan 0.000 0.563 83 V N 0.269 120.361 119.914 0.297 0.000 3.130 83 V HA 0.619 4.739 4.120 -0.000 0.000 0.310 83 V C -0.982 175.207 176.094 0.158 0.000 1.158 83 V CA -1.206 61.195 62.300 0.169 0.000 1.029 83 V CB 2.407 34.272 31.823 0.071 0.000 1.057 83 V HN 0.685 nan 8.190 nan 0.000 0.436 84 N N 1.221 119.985 118.700 0.107 0.000 2.361 84 N HA 0.677 5.417 4.740 -0.000 0.000 0.302 84 N C -1.184 174.303 175.510 -0.037 0.000 1.074 84 N CA -0.313 52.775 53.050 0.062 0.000 0.850 84 N CB 2.195 40.726 38.487 0.073 0.000 1.228 84 N HN 0.763 nan 8.380 nan 0.000 0.491 85 I N 1.577 121.992 120.570 -0.259 0.000 2.362 85 I HA 0.417 4.587 4.170 -0.000 0.000 0.289 85 I C 0.188 176.001 176.117 -0.507 0.000 0.994 85 I CA -0.528 60.443 61.300 -0.548 0.000 1.158 85 I CB 1.483 38.815 38.000 -1.115 0.000 1.315 85 I HN 0.221 nan 8.210 nan 0.000 0.451 86 R N 8.259 128.613 120.500 -0.244 0.000 2.548 86 R HA 0.467 4.807 4.340 -0.000 0.000 0.280 86 R C -2.914 173.355 176.300 -0.052 0.000 1.061 86 R CA -1.479 54.566 56.100 -0.091 0.000 0.915 86 R CB 2.589 32.902 30.300 0.021 0.000 1.210 86 R HN 0.222 nan 8.270 nan 0.000 0.442 87 P HA 0.024 nan 4.420 nan 0.000 0.271 87 P C 0.468 177.840 177.300 0.120 0.000 1.218 87 P CA -0.076 63.025 63.100 0.002 0.000 0.780 87 P CB 1.321 32.972 31.700 -0.083 0.000 0.901 88 T N -1.646 113.012 114.554 0.174 0.000 2.995 88 T HA -0.079 4.271 4.350 -0.000 0.000 0.269 88 T C 0.667 175.456 174.700 0.149 0.000 1.091 88 T CA 0.607 62.794 62.100 0.146 0.000 1.128 88 T CB -0.666 68.274 68.868 0.121 0.000 0.891 88 T HN 0.492 nan 8.240 nan 0.000 0.492 89 D N 1.150 121.682 120.400 0.221 0.000 2.478 89 D HA 0.145 4.785 4.640 -0.000 0.000 0.274 89 D C 0.467 176.875 176.300 0.181 0.000 1.234 89 D CA -0.963 53.165 54.000 0.213 0.000 1.069 89 D CB 0.069 41.049 40.800 0.300 0.000 1.113 89 D HN -0.070 nan 8.370 nan 0.000 0.571 90 N N -0.907 117.889 118.700 0.160 0.000 2.322 90 N HA 0.040 4.780 4.740 -0.000 0.000 0.216 90 N C -0.273 175.311 175.510 0.123 0.000 1.144 90 N CA -0.049 53.071 53.050 0.117 0.000 0.830 90 N CB -0.120 38.417 38.487 0.083 0.000 1.034 90 N HN 0.465 nan 8.380 nan 0.000 0.484 91 S N -0.127 115.681 115.700 0.181 0.000 2.576 91 S HA 0.520 4.990 4.470 -0.000 0.000 0.276 91 S C 0.337 175.040 174.600 0.170 0.000 1.339 91 S CA -0.894 57.388 58.200 0.138 0.000 1.039 91 S CB 1.858 65.128 63.200 0.117 0.000 0.902 91 S HN 0.209 nan 8.310 nan 0.000 0.516 92 A N 2.600 125.423 122.820 0.004 0.000 2.290 92 A HA 0.651 4.971 4.320 -0.000 0.000 0.310 92 A C -0.889 176.578 177.584 -0.194 0.000 1.202 92 A CA -0.792 51.232 52.037 -0.021 0.000 0.837 92 A CB -0.067 18.881 19.000 -0.086 0.000 1.139 92 A HN 0.825 nan 8.150 nan 0.000 0.509 93 W N 0.068 121.123 121.300 -0.409 0.000 2.975 93 W HA 0.676 5.336 4.660 -0.000 0.000 0.342 93 W C -0.147 175.938 176.519 -0.723 0.000 1.168 93 W CA -0.126 56.788 57.345 -0.718 0.000 1.141 93 W CB 1.947 30.708 29.460 -1.166 0.000 1.445 93 W HN 0.579 nan 8.180 nan 0.000 0.560 94 T N 0.812 114.873 114.554 -0.821 0.000 2.900 94 T HA 0.580 4.930 4.350 -0.000 0.000 0.295 94 T C -0.857 173.411 174.700 -0.721 0.000 1.044 94 T CA -0.628 60.998 62.100 -0.791 0.000 0.995 94 T CB 1.684 69.906 68.868 -1.077 0.000 1.072 94 T HN 0.167 nan 8.240 nan 0.000 0.473 95 T N 2.690 117.088 114.554 -0.260 0.000 2.794 95 T HA 0.514 4.864 4.350 -0.000 0.000 0.280 95 T C -0.956 173.688 174.700 -0.093 0.000 0.987 95 T CA -0.565 61.534 62.100 -0.001 0.000 0.993 95 T CB 0.830 69.826 68.868 0.212 0.000 0.939 95 T HN 0.539 nan 8.240 nan 0.000 0.449 96 D N 3.320 123.682 120.400 -0.063 0.000 2.336 96 D HA 0.165 4.805 4.640 -0.000 0.000 0.248 96 D C -0.103 176.186 176.300 -0.019 0.000 1.326 96 D CA -0.472 53.517 54.000 -0.018 0.000 0.973 96 D CB 0.316 41.113 40.800 -0.006 0.000 1.255 96 D HN 0.493 nan 8.370 nan 0.000 0.558 97 N N 3.022 121.685 118.700 -0.061 0.000 2.688 97 N HA -0.221 4.519 4.740 -0.000 0.000 0.258 97 N C 0.949 176.138 175.510 -0.535 0.000 1.016 97 N CA 2.073 55.066 53.050 -0.094 0.000 0.747 97 N CB -1.019 37.516 38.487 0.080 0.000 0.895 97 N HN 0.863 nan 8.380 nan 0.000 0.543 98 G N -2.346 105.905 108.800 -0.915 0.000 2.199 98 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 98 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 98 G C 0.020 174.642 174.900 -0.464 0.000 0.982 98 G CA 0.264 44.417 45.100 -1.578 0.000 0.632 98 G HN 0.775 nan 8.290 nan 0.000 0.529 99 V N 0.787 120.598 119.914 -0.172 0.000 2.435 99 V HA 0.701 4.821 4.120 -0.000 0.000 0.290 99 V C -0.442 175.793 176.094 0.235 0.000 1.030 99 V CA -0.770 61.541 62.300 0.019 0.000 0.881 99 V CB 1.676 33.562 31.823 0.105 0.000 0.983 99 V HN 0.319 nan 8.190 nan 0.000 0.445 100 F N 7.482 127.478 119.950 0.077 0.000 2.347 100 F HA 0.654 5.181 4.527 -0.000 0.000 0.366 100 F C -0.466 175.500 175.800 0.278 0.000 1.107 100 F CA -1.113 56.931 58.000 0.073 0.000 1.058 100 F CB 0.667 39.603 39.000 -0.107 0.000 1.236 100 F HN 0.565 nan 8.300 nan 0.000 0.456 101 Y N 2.912 123.095 120.300 -0.195 0.000 2.509 101 Y HA 0.604 5.153 4.550 -0.000 0.000 0.341 101 Y C -0.757 174.765 175.900 -0.631 0.000 1.038 101 Y CA -1.646 56.304 58.100 -0.251 0.000 1.089 101 Y CB 0.930 39.194 38.460 -0.327 0.000 1.241 101 Y HN 0.464 nan 8.280 nan 0.000 0.468 102 K N 1.816 121.669 120.400 -0.911 0.000 2.298 102 K HA 0.168 4.488 4.320 -0.000 0.000 0.280 102 K C 0.158 176.386 176.600 -0.619 0.000 1.032 102 K CA -0.301 55.096 56.287 -1.482 0.000 0.958 102 K CB 0.585 32.062 32.500 -1.705 0.000 0.978 102 K HN 0.856 nan 8.250 nan 0.000 0.472 103 N N 1.685 120.034 118.700 -0.585 0.000 2.381 103 N HA -0.117 4.623 4.740 -0.000 0.000 0.182 103 N C -0.349 175.053 175.510 -0.180 0.000 1.025 103 N CA 0.928 53.815 53.050 -0.271 0.000 0.888 103 N CB -0.036 38.304 38.487 -0.244 0.000 0.965 103 N HN 0.554 nan 8.380 nan 0.000 0.438 104 D N -0.645 119.603 120.400 -0.253 0.000 2.299 104 D HA 0.260 4.900 4.640 -0.000 0.000 0.243 104 D C -0.210 176.005 176.300 -0.143 0.000 0.982 104 D CA -0.773 53.133 54.000 -0.157 0.000 0.924 104 D CB 1.973 42.688 40.800 -0.141 0.000 1.238 104 D HN -0.114 nan 8.370 nan 0.000 0.484 105 V N -0.504 119.364 119.914 -0.077 0.000 3.264 105 V HA 0.949 5.069 4.120 -0.000 0.000 0.304 105 V C 0.615 176.685 176.094 -0.041 0.000 1.086 105 V CA 0.163 62.430 62.300 -0.056 0.000 1.090 105 V CB 0.511 32.309 31.823 -0.041 0.000 1.112 105 V HN 0.873 nan 8.190 nan 0.000 0.472 106 G N 1.004 109.795 108.800 -0.014 0.000 2.348 106 G HA2 0.133 4.093 3.960 -0.000 0.000 0.606 106 G HA3 0.133 4.093 3.960 -0.000 0.000 0.606 106 G C -0.561 174.387 174.900 0.080 0.000 1.466 106 G CA -0.354 44.763 45.100 0.028 0.000 0.950 106 G HN 1.231 nan 8.290 nan 0.000 0.657 107 S N 0.860 116.613 115.700 0.089 0.000 3.919 107 S HA 0.262 4.732 4.470 -0.000 0.000 0.245 107 S C 0.056 174.768 174.600 0.187 0.000 1.344 107 S CA -0.235 58.035 58.200 0.117 0.000 0.896 107 S CB -0.252 62.987 63.200 0.065 0.000 1.557 107 S HN 0.591 nan 8.310 nan 0.000 0.468 108 W N 2.734 124.061 121.300 0.045 0.000 2.190 108 W HA 0.500 5.160 4.660 -0.000 0.000 0.330 108 W C 0.427 177.012 176.519 0.110 0.000 1.299 108 W CA -0.060 57.334 57.345 0.081 0.000 1.215 108 W CB 0.472 29.997 29.460 0.109 0.000 1.147 108 W HN 0.450 nan 8.180 nan 0.000 0.563 109 G N 2.712 111.172 108.800 -0.566 0.000 2.590 109 G HA2 0.703 4.663 3.960 -0.000 0.000 0.310 109 G HA3 0.703 4.663 3.960 -0.000 0.000 0.310 109 G C -0.845 173.248 174.900 -1.346 0.000 1.347 109 G CA -0.125 44.583 45.100 -0.655 0.000 0.963 109 G HN 1.042 nan 8.290 nan 0.000 0.494 110 G N 0.103 108.155 108.800 -1.246 0.000 2.342 110 G HA2 0.450 4.410 3.960 -0.000 0.000 0.297 110 G HA3 0.450 4.410 3.960 -0.000 0.000 0.297 110 G C -1.812 172.829 174.900 -0.432 0.000 1.313 110 G CA -0.748 43.710 45.100 -1.069 0.000 0.830 110 G HN 0.577 nan 8.290 nan 0.000 0.506 111 I N 0.986 121.505 120.570 -0.085 0.000 2.433 111 I HA 0.466 4.636 4.170 -0.000 0.000 0.292 111 I C -0.394 175.804 176.117 0.137 0.000 1.001 111 I CA -0.877 60.437 61.300 0.024 0.000 1.119 111 I CB 1.512 39.514 38.000 0.003 0.000 1.289 111 I HN 0.273 nan 8.210 nan 0.000 0.438 112 I N 4.885 125.490 120.570 0.058 0.000 2.330 112 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 112 I C 0.725 176.770 176.117 -0.119 0.000 1.001 112 I CA -0.225 61.051 61.300 -0.038 0.000 1.193 112 I CB 1.462 39.389 38.000 -0.121 0.000 1.345 112 I HN 0.571 nan 8.210 nan 0.000 0.461 113 G N 7.247 115.982 108.800 -0.109 0.000 2.377 113 G HA2 0.567 4.527 3.960 -0.000 0.000 0.299 113 G HA3 0.567 4.527 3.960 -0.000 0.000 0.299 113 G C -0.378 174.227 174.900 -0.492 0.000 1.150 113 G CA -0.363 44.551 45.100 -0.310 0.000 0.847 113 G HN 0.394 nan 8.290 nan 0.000 0.501 114 I N 1.979 122.142 120.570 -0.680 0.000 2.355 114 I HA 0.353 4.523 4.170 -0.000 0.000 0.288 114 I C -0.944 174.800 176.117 -0.621 0.000 0.999 114 I CA -1.100 59.912 61.300 -0.479 0.000 1.163 114 I CB 0.685 38.504 38.000 -0.301 0.000 1.316 114 I HN 0.381 nan 8.210 nan 0.000 0.454 115 Y N 4.132 124.384 120.300 -0.079 0.000 2.524 115 Y HA 0.473 5.023 4.550 -0.000 0.000 0.344 115 Y C 0.371 176.256 175.900 -0.025 0.000 1.012 115 Y CA -1.247 56.824 58.100 -0.048 0.000 1.068 115 Y CB 1.571 40.005 38.460 -0.044 0.000 1.249 115 Y HN 0.161 nan 8.280 nan 0.000 0.468 116 V N 1.981 121.976 119.914 0.135 0.000 2.599 116 V HA -0.062 4.058 4.120 -0.000 0.000 0.300 116 V C -0.171 175.986 176.094 0.105 0.000 1.034 116 V CA 0.307 62.661 62.300 0.089 0.000 1.115 116 V CB 0.434 32.287 31.823 0.050 0.000 0.934 116 V HN 0.690 nan 8.190 nan 0.000 0.485 117 D N 4.267 124.737 120.400 0.117 0.000 2.485 117 D HA 0.527 5.167 4.640 -0.000 0.000 0.221 117 D C 0.276 176.621 176.300 0.076 0.000 1.112 117 D CA 1.047 55.108 54.000 0.101 0.000 0.911 117 D CB 0.338 41.220 40.800 0.137 0.000 1.019 117 D HN 1.014 nan 8.370 nan 0.000 0.516 118 G N 2.728 111.552 108.800 0.041 0.000 2.692 118 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 118 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 118 G C -0.600 174.316 174.900 0.026 0.000 1.243 118 G CA -1.011 44.102 45.100 0.021 0.000 0.782 118 G HN 0.406 nan 8.290 nan 0.000 0.625 119 Q N 0.388 120.195 119.800 0.012 0.000 2.239 119 Q HA 0.200 4.540 4.340 -0.000 0.000 0.286 119 Q C 0.907 176.916 176.000 0.015 0.000 1.102 119 Q CA 0.900 56.709 55.803 0.010 0.000 0.936 119 Q CB 0.572 29.312 28.738 0.003 0.000 1.127 119 Q HN 0.653 nan 8.270 nan 0.000 0.380 120 Q N 0.766 120.573 119.800 0.011 0.000 2.366 120 Q HA 0.089 4.429 4.340 -0.000 0.000 0.356 120 Q C 0.504 176.495 176.000 -0.014 0.000 0.866 120 Q CA 0.004 55.812 55.803 0.008 0.000 1.109 120 Q CB 0.625 29.374 28.738 0.017 0.000 1.361 120 Q HN 0.699 nan 8.270 nan 0.000 0.404 121 T N -3.084 111.464 114.554 -0.009 0.000 3.163 121 T HA 0.015 4.365 4.350 -0.000 0.000 0.260 121 T C 0.991 175.685 174.700 -0.010 0.000 1.156 121 T CA 0.579 62.672 62.100 -0.012 0.000 1.072 121 T CB -0.012 68.852 68.868 -0.007 0.000 0.937 121 T HN 0.079 nan 8.240 nan 0.000 0.528 122 N N 0.912 119.608 118.700 -0.006 0.000 2.230 122 N HA 0.122 4.862 4.740 -0.000 0.000 0.202 122 N C -0.191 175.320 175.510 0.001 0.000 1.119 122 N CA 0.029 53.079 53.050 0.000 0.000 0.851 122 N CB 0.362 38.852 38.487 0.006 0.000 0.990 122 N HN 0.368 nan 8.380 nan 0.000 0.497 123 T N 3.213 117.756 114.554 -0.018 0.000 2.908 123 T HA 0.085 4.435 4.350 -0.000 0.000 0.301 123 T C -2.392 172.322 174.700 0.022 0.000 1.019 123 T CA -0.455 61.628 62.100 -0.029 0.000 1.152 123 T CB 0.760 69.541 68.868 -0.145 0.000 0.966 123 T HN 0.064 nan 8.240 nan 0.000 0.540 124 P HA 0.236 nan 4.420 nan 0.000 0.271 124 P C -2.448 174.955 177.300 0.171 0.000 1.216 124 P CA -1.437 61.727 63.100 0.108 0.000 0.776 124 P CB -0.225 31.541 31.700 0.110 0.000 0.881 125 P HA 0.339 nan 4.420 nan 0.000 0.268 125 P C 0.225 177.616 177.300 0.151 0.000 1.205 125 P CA 0.679 63.856 63.100 0.128 0.000 0.771 125 P CB 0.436 32.175 31.700 0.065 0.000 0.858 126 G N 1.549 110.463 108.800 0.190 0.000 2.324 126 G HA2 0.122 4.082 3.960 -0.000 0.000 0.293 126 G HA3 0.122 4.082 3.960 -0.000 0.000 0.293 126 G C -1.835 173.107 174.900 0.069 0.000 1.297 126 G CA -0.713 44.413 45.100 0.043 0.000 0.853 126 G HN 0.382 nan 8.290 nan 0.000 0.535 127 N N 0.143 118.775 118.700 -0.114 0.000 2.425 127 N HA 0.543 5.283 4.740 -0.000 0.000 0.268 127 N C -1.446 173.944 175.510 -0.200 0.000 0.991 127 N CA -0.017 53.009 53.050 -0.041 0.000 0.931 127 N CB 1.482 39.942 38.487 -0.045 0.000 1.130 127 N HN 0.414 nan 8.380 nan 0.000 0.493 128 Y N 0.170 120.467 120.300 -0.005 0.000 2.429 128 Y HA 0.436 4.986 4.550 -0.000 0.000 0.342 128 Y C 0.506 176.406 175.900 -0.001 0.000 1.004 128 Y CA -0.520 57.580 58.100 -0.001 0.000 1.075 128 Y CB 2.097 40.556 38.460 -0.002 0.000 1.214 128 Y HN 0.244 nan 8.280 nan 0.000 0.455 129 T N 3.813 118.445 114.554 0.130 0.000 2.912 129 T HA 0.521 4.871 4.350 -0.000 0.000 0.299 129 T C -1.872 172.869 174.700 0.068 0.000 1.052 129 T CA -0.643 61.500 62.100 0.072 0.000 0.996 129 T CB 1.762 70.649 68.868 0.031 0.000 1.070 129 T HN 0.385 nan 8.240 nan 0.000 0.465 130 L N 2.429 123.671 121.223 0.032 0.000 2.406 130 L HA 0.692 5.032 4.340 -0.000 0.000 0.272 130 L C -0.779 176.085 176.870 -0.011 0.000 0.980 130 L CA 0.004 54.848 54.840 0.006 0.000 0.831 130 L CB 1.753 43.796 42.059 -0.027 0.000 1.253 130 L HN 0.682 nan 8.230 nan 0.000 0.406 131 T N 6.387 120.941 114.554 0.000 0.000 2.771 131 T HA 0.671 5.021 4.350 -0.000 0.000 0.281 131 T C -0.472 174.225 174.700 -0.005 0.000 0.982 131 T CA -0.252 61.851 62.100 0.004 0.000 0.978 131 T CB 0.911 69.793 68.868 0.024 0.000 0.930 131 T HN 0.460 nan 8.240 nan 0.000 0.447 132 L N 2.956 124.171 121.223 -0.012 0.000 2.381 132 L HA 0.515 4.855 4.340 -0.000 0.000 0.274 132 L C 0.052 176.943 176.870 0.036 0.000 0.988 132 L CA -0.790 54.039 54.840 -0.019 0.000 0.824 132 L CB 2.110 44.131 42.059 -0.062 0.000 1.263 132 L HN 0.572 nan 8.230 nan 0.000 0.410 133 T N 1.344 115.933 114.554 0.059 0.000 2.824 133 T HA 0.481 4.831 4.350 -0.000 0.000 0.280 133 T C 0.379 175.236 174.700 0.262 0.000 0.995 133 T CA -0.519 61.669 62.100 0.147 0.000 1.009 133 T CB 1.730 70.705 68.868 0.178 0.000 0.955 133 T HN 0.690 nan 8.240 nan 0.000 0.452 134 G N 0.752 109.714 108.800 0.270 0.000 2.444 134 G HA2 0.613 4.573 3.960 -0.000 0.000 0.268 134 G HA3 0.613 4.573 3.960 -0.000 0.000 0.268 134 G C 0.133 175.257 174.900 0.374 0.000 1.203 134 G CA -0.037 45.258 45.100 0.326 0.000 0.835 134 G HN 1.017 nan 8.290 nan 0.000 0.543 135 G N -0.160 108.867 108.800 0.379 0.000 2.364 135 G HA2 0.616 4.576 3.960 -0.000 0.000 0.286 135 G HA3 0.616 4.576 3.960 -0.000 0.000 0.286 135 G C -1.561 173.428 174.900 0.149 0.000 1.241 135 G CA -0.215 44.887 45.100 0.004 0.000 0.887 135 G HN 1.355 nan 8.290 nan 0.000 0.484 136 Y N -2.215 117.990 120.300 -0.157 0.000 2.588 136 Y HA 0.797 5.347 4.550 -0.000 0.000 0.343 136 Y C -0.859 175.077 175.900 0.060 0.000 1.065 136 Y CA -2.093 56.025 58.100 0.030 0.000 1.038 136 Y CB 1.734 40.189 38.460 -0.008 0.000 1.297 136 Y HN 0.737 nan 8.280 nan 0.000 0.467 137 W N 2.913 124.285 121.300 0.119 0.000 2.438 137 W HA 0.764 5.424 4.660 -0.000 0.000 0.324 137 W C -1.220 175.289 176.519 -0.016 0.000 1.119 137 W CA -0.342 56.967 57.345 -0.061 0.000 1.221 137 W CB 1.743 30.988 29.460 -0.359 0.000 1.253 137 W HN 1.064 nan 8.180 nan 0.000 0.555 138 A N 0.000 122.480 122.820 -0.567 0.000 2.254 138 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 138 A CA 0.000 51.815 52.037 -0.370 0.000 0.836 138 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486