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 1ut1_1_D DATA FIRST_RESID 0 DATA SEQUENCE GSFTPSGTTG TTKLTVTEKC QVRVGDLTVA KTRGQLTDAA PIGPVTVQAL DATA SEQUENCE GCDARQVALK ADTDNFEQGK 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 0.000 174.205 174.900 -1.158 0.000 0.946 0 G CA 0.000 44.681 45.100 -0.698 0.000 0.502 1 S N -1.478 113.257 115.700 -1.609 0.000 2.588 1 S HA 0.707 5.177 4.470 0.000 0.000 0.269 1 S C -1.443 172.705 174.600 -0.753 0.000 1.157 1 S CA -0.731 56.844 58.200 -1.042 0.000 0.824 1 S CB 1.712 64.659 63.200 -0.422 0.000 1.126 1 S HN 1.546 nan 8.310 nan 0.000 0.464 2 F N 1.829 121.584 119.950 -0.326 0.000 2.396 2 F HA 0.592 5.119 4.527 0.000 0.000 0.343 2 F C -0.006 175.655 175.800 -0.232 0.000 1.104 2 F CA 0.140 58.080 58.000 -0.101 0.000 1.161 2 F CB 1.272 40.338 39.000 0.110 0.000 1.146 2 F HN 0.670 nan 8.300 nan 0.000 0.522 3 T N 7.754 121.639 114.554 -1.115 0.000 2.788 3 T HA 0.303 4.653 4.350 0.000 0.000 0.296 3 T C -2.639 171.236 174.700 -1.375 0.000 1.009 3 T CA -1.387 60.061 62.100 -1.086 0.000 0.949 3 T CB 1.185 69.307 68.868 -1.244 0.000 0.946 3 T HN 0.311 nan 8.240 nan 0.000 0.453 4 P HA 0.254 nan 4.420 nan 0.000 0.267 4 P C -0.447 176.689 177.300 -0.274 0.000 1.209 4 P CA -0.022 62.816 63.100 -0.437 0.000 0.763 4 P CB 0.524 32.218 31.700 -0.010 0.000 0.816 5 S N 2.455 118.073 115.700 -0.136 0.000 2.612 5 S HA 0.587 5.057 4.470 0.000 0.000 0.167 5 S C -0.516 174.134 174.600 0.084 0.000 0.961 5 S CA 0.176 58.375 58.200 -0.002 0.000 1.085 5 S CB -0.741 62.496 63.200 0.062 0.000 1.477 5 S HN 0.737 nan 8.310 nan 0.000 0.413 6 G N 1.726 110.582 108.800 0.092 0.000 2.333 6 G HA2 0.439 4.399 3.960 0.000 0.000 0.288 6 G HA3 0.439 4.399 3.960 0.000 0.000 0.288 6 G C -0.507 174.457 174.900 0.106 0.000 1.286 6 G CA 0.178 45.347 45.100 0.115 0.000 0.865 6 G HN 1.131 nan 8.290 nan 0.000 0.506 7 T N -2.475 112.143 114.554 0.106 0.000 2.922 7 T HA 0.776 5.126 4.350 0.000 0.000 0.281 7 T C -0.226 174.532 174.700 0.096 0.000 1.005 7 T CA -0.228 61.924 62.100 0.087 0.000 0.982 7 T CB 1.889 70.798 68.868 0.067 0.000 1.158 7 T HN 0.736 nan 8.240 nan 0.000 0.566 8 T N 0.439 115.037 114.554 0.073 0.000 2.824 8 T HA 0.683 5.033 4.350 0.000 0.000 0.282 8 T C 0.019 174.745 174.700 0.043 0.000 0.993 8 T CA -0.698 61.441 62.100 0.065 0.000 0.967 8 T CB 1.279 70.183 68.868 0.060 0.000 0.960 8 T HN 1.018 nan 8.240 nan 0.000 0.441 9 G N 1.496 110.316 108.800 0.032 0.000 2.416 9 G HA2 0.572 4.532 3.960 0.000 0.000 0.324 9 G HA3 0.572 4.532 3.960 0.000 0.000 0.324 9 G C -0.658 174.241 174.900 -0.002 0.000 1.194 9 G CA -0.524 44.584 45.100 0.013 0.000 0.922 9 G HN 0.610 nan 8.290 nan 0.000 0.467 10 T N 1.600 116.151 114.554 -0.004 0.000 2.770 10 T HA 0.484 4.834 4.350 0.000 0.000 0.283 10 T C 0.030 174.720 174.700 -0.018 0.000 0.988 10 T CA -0.195 61.901 62.100 -0.008 0.000 0.957 10 T CB 1.419 70.289 68.868 0.002 0.000 0.930 10 T HN 0.363 nan 8.240 nan 0.000 0.443 11 T N 5.177 119.714 114.554 -0.028 0.000 2.744 11 T HA 0.385 4.735 4.350 0.000 0.000 0.291 11 T C 0.004 174.697 174.700 -0.011 0.000 0.957 11 T CA -0.646 61.432 62.100 -0.036 0.000 1.002 11 T CB 0.523 69.350 68.868 -0.068 0.000 0.919 11 T HN 0.379 nan 8.240 nan 0.000 0.468 12 K N 2.494 122.892 120.400 -0.004 0.000 2.259 12 K HA 0.749 5.069 4.320 0.000 0.000 0.252 12 K C -1.291 175.324 176.600 0.025 0.000 0.936 12 K CA -1.048 55.252 56.287 0.021 0.000 0.810 12 K CB 2.218 34.728 32.500 0.016 0.000 1.143 12 K HN 0.276 nan 8.250 nan 0.000 0.427 13 L N 0.704 121.965 121.223 0.063 0.000 2.505 13 L HA 0.324 4.664 4.340 0.000 0.000 0.266 13 L C -1.310 175.630 176.870 0.117 0.000 0.954 13 L CA 0.010 54.884 54.840 0.057 0.000 0.852 13 L CB 2.451 44.521 42.059 0.018 0.000 1.282 13 L HN 0.536 nan 8.230 nan 0.000 0.403 14 T N 4.160 118.764 114.554 0.083 0.000 2.767 14 T HA 0.611 4.961 4.350 0.000 0.000 0.288 14 T C -0.513 174.242 174.700 0.093 0.000 0.963 14 T CA -0.253 61.914 62.100 0.111 0.000 1.019 14 T CB 1.182 70.087 68.868 0.062 0.000 0.923 14 T HN 0.379 nan 8.240 nan 0.000 0.468 15 V N 4.677 124.679 119.914 0.147 0.000 2.427 15 V HA 0.658 4.778 4.120 0.000 0.000 0.286 15 V C 0.693 176.832 176.094 0.076 0.000 1.034 15 V CA -0.647 61.692 62.300 0.066 0.000 0.893 15 V CB 1.520 33.343 31.823 -0.000 0.000 0.982 15 V HN 1.110 nan 8.190 nan 0.000 0.452 16 T N 1.401 115.977 114.554 0.037 0.000 2.888 16 T HA 0.629 4.979 4.350 0.000 0.000 0.288 16 T C -0.417 174.296 174.700 0.021 0.000 1.063 16 T CA -0.891 61.229 62.100 0.033 0.000 1.010 16 T CB 2.205 71.087 68.868 0.023 0.000 1.214 16 T HN 0.474 nan 8.240 nan 0.000 0.533 17 E N 0.438 120.649 120.200 0.018 0.000 2.602 17 E HA 0.273 4.623 4.350 0.000 0.000 0.255 17 E C 1.005 177.610 176.600 0.008 0.000 1.268 17 E CA -0.908 55.499 56.400 0.012 0.000 1.007 17 E CB 0.639 30.346 29.700 0.012 0.000 1.208 17 E HN 0.563 nan 8.360 nan 0.000 0.584 18 K N 0.556 120.959 120.400 0.006 0.000 2.032 18 K HA -0.098 4.222 4.320 0.000 0.000 0.209 18 K C 0.849 177.452 176.600 0.005 0.000 1.048 18 K CA 0.581 56.871 56.287 0.004 0.000 0.927 18 K CB -0.438 32.064 32.500 0.003 0.000 0.712 18 K HN 0.516 nan 8.250 nan 0.000 0.441 19 C N 3.115 122.418 119.300 0.005 0.000 2.442 19 C HA 0.300 4.760 4.460 0.000 0.000 0.362 19 C C -0.089 174.906 174.990 0.007 0.000 1.242 19 C CA -0.487 58.534 59.018 0.005 0.000 1.741 19 C CB -1.096 26.647 27.740 0.005 0.000 2.378 19 C HN 0.384 nan 8.230 nan 0.000 0.549 20 Q N 4.680 124.484 119.800 0.007 0.000 2.330 20 Q HA 0.623 4.963 4.340 0.000 0.000 0.269 20 Q C -1.567 174.437 176.000 0.007 0.000 1.022 20 Q CA -0.499 55.309 55.803 0.008 0.000 0.796 20 Q CB 1.824 30.567 28.738 0.008 0.000 1.271 20 Q HN 0.695 nan 8.270 nan 0.000 0.450 21 V N 5.422 125.340 119.914 0.008 0.000 2.326 21 V HA 0.418 4.538 4.120 0.000 0.000 0.281 21 V C -0.303 175.795 176.094 0.007 0.000 1.015 21 V CA -0.828 61.475 62.300 0.006 0.000 0.823 21 V CB 1.099 32.925 31.823 0.005 0.000 1.009 21 V HN 0.700 nan 8.190 nan 0.000 0.436 22 R N 3.662 124.165 120.500 0.006 0.000 2.267 22 R HA 0.505 4.845 4.340 0.000 0.000 0.319 22 R C -0.791 175.511 176.300 0.004 0.000 1.067 22 R CA -0.270 55.834 56.100 0.005 0.000 0.936 22 R CB 1.412 31.715 30.300 0.005 0.000 1.006 22 R HN 0.435 nan 8.270 nan 0.000 0.452 23 V N 2.328 122.244 119.914 0.004 0.000 2.444 23 V HA 0.563 4.684 4.120 0.000 0.000 0.294 23 V C 0.854 176.950 176.094 0.002 0.000 1.022 23 V CA 0.044 62.346 62.300 0.003 0.000 0.850 23 V CB 1.283 33.107 31.823 0.002 0.000 0.992 23 V HN 1.078 nan 8.190 nan 0.000 0.426 24 G N 5.169 113.970 108.800 0.002 0.000 2.542 24 G HA2 -0.182 3.778 3.960 0.000 0.000 0.235 24 G HA3 -0.182 3.778 3.960 0.000 0.000 0.235 24 G C -0.475 174.426 174.900 0.001 0.000 1.286 24 G CA -0.069 45.032 45.100 0.001 0.000 0.904 24 G HN 0.724 nan 8.290 nan 0.000 0.577 25 D N 0.555 120.956 120.400 0.001 0.000 2.449 25 D HA 0.400 5.040 4.640 0.000 0.000 0.236 25 D C 1.218 177.519 176.300 0.002 0.000 1.149 25 D CA 0.145 54.146 54.000 0.001 0.000 0.878 25 D CB 0.300 41.100 40.800 0.001 0.000 1.198 25 D HN 0.573 nan 8.370 nan 0.000 0.446 26 L N 1.622 122.846 121.223 0.001 0.000 2.525 26 L HA 0.177 4.517 4.340 0.000 0.000 0.278 26 L C 0.948 177.819 176.870 0.001 0.000 1.218 26 L CA 0.418 55.259 54.840 0.001 0.000 0.878 26 L CB -0.083 41.976 42.059 0.000 0.000 1.127 26 L HN 0.475 nan 8.230 nan 0.000 0.492 27 T N -0.079 114.477 114.554 0.003 0.000 2.923 27 T HA 0.475 4.825 4.350 0.000 0.000 0.311 27 T C -0.533 174.170 174.700 0.004 0.000 1.183 27 T CA -0.868 61.234 62.100 0.004 0.000 1.020 27 T CB 1.488 70.361 68.868 0.007 0.000 1.165 27 T HN 0.122 nan 8.240 nan 0.000 0.482 28 V N 2.436 122.351 119.914 0.002 0.000 2.485 28 V HA 0.583 4.704 4.120 0.000 0.000 0.287 28 V C 0.836 176.934 176.094 0.006 0.000 1.022 28 V CA 0.256 62.555 62.300 -0.000 0.000 1.067 28 V CB -0.197 31.621 31.823 -0.007 0.000 0.967 28 V HN 1.265 nan 8.190 nan 0.000 0.479 29 A N 5.912 128.735 122.820 0.005 0.000 2.475 29 A HA 0.876 5.196 4.320 0.000 0.000 0.301 29 A C -0.608 176.977 177.584 0.001 0.000 1.059 29 A CA -0.913 51.130 52.037 0.010 0.000 0.710 29 A CB 1.799 20.808 19.000 0.014 0.000 1.288 29 A HN 0.734 nan 8.150 nan 0.000 0.408 30 K N 0.522 120.921 120.400 -0.001 0.000 2.469 30 K HA 0.600 4.920 4.320 0.000 0.000 0.254 30 K C -0.340 176.256 176.600 -0.008 0.000 0.939 30 K CA -0.571 55.710 56.287 -0.010 0.000 0.812 30 K CB 2.276 34.762 32.500 -0.023 0.000 1.301 30 K HN 0.902 nan 8.250 nan 0.000 0.433 31 T N -1.448 113.102 114.554 -0.007 0.000 2.868 31 T HA 0.125 4.475 4.350 0.000 0.000 0.292 31 T C 1.242 175.934 174.700 -0.014 0.000 1.028 31 T CA -0.517 61.580 62.100 -0.005 0.000 1.059 31 T CB 0.897 69.763 68.868 -0.002 0.000 0.991 31 T HN 0.757 nan 8.240 nan 0.000 0.531 32 R N 1.066 121.558 120.500 -0.013 0.000 2.152 32 R HA 0.015 4.356 4.340 0.000 0.000 0.232 32 R C 2.295 178.583 176.300 -0.019 0.000 1.117 32 R CA 1.340 57.425 56.100 -0.024 0.000 0.981 32 R CB -1.281 29.009 30.300 -0.017 0.000 0.870 32 R HN 0.741 nan 8.270 nan 0.000 0.451 33 G N 1.187 109.980 108.800 -0.011 0.000 2.470 33 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 33 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 33 G C 1.217 176.113 174.900 -0.008 0.000 1.121 33 G CA 0.234 45.330 45.100 -0.007 0.000 0.766 33 G HN 0.435 nan 8.290 nan 0.000 0.553 34 Q N -0.594 119.199 119.800 -0.011 0.000 2.451 34 Q HA 0.246 4.586 4.340 0.000 0.000 0.206 34 Q C 0.954 176.948 176.000 -0.011 0.000 0.947 34 Q CA -0.103 55.694 55.803 -0.009 0.000 0.937 34 Q CB 0.150 28.883 28.738 -0.010 0.000 1.025 34 Q HN 0.403 nan 8.270 nan 0.000 0.511 35 L N 2.459 123.670 121.223 -0.019 0.000 2.873 35 L HA 0.118 4.458 4.340 0.000 0.000 0.236 35 L C 0.458 177.324 176.870 -0.006 0.000 1.375 35 L CA -0.378 54.448 54.840 -0.023 0.000 1.239 35 L CB -0.807 41.223 42.059 -0.049 0.000 1.603 35 L HN 0.122 nan 8.230 nan 0.000 0.430 36 T N -4.603 109.952 114.554 0.002 0.000 2.847 36 T HA 0.169 4.519 4.350 0.000 0.000 0.279 36 T C 0.075 174.785 174.700 0.016 0.000 0.984 36 T CA -0.920 61.184 62.100 0.007 0.000 0.988 36 T CB 1.613 70.484 68.868 0.005 0.000 1.040 36 T HN 0.054 nan 8.240 nan 0.000 0.528 37 D N 0.392 120.800 120.400 0.014 0.000 2.493 37 D HA 0.296 4.936 4.640 0.000 0.000 0.240 37 D C 1.234 177.546 176.300 0.021 0.000 1.142 37 D CA 1.344 55.355 54.000 0.018 0.000 0.872 37 D CB -0.043 40.760 40.800 0.005 0.000 1.173 37 D HN 1.090 nan 8.370 nan 0.000 0.467 38 A N 2.187 125.031 122.820 0.040 0.000 3.172 38 A HA -0.160 4.161 4.320 0.000 0.000 0.263 38 A C 0.914 178.569 177.584 0.118 0.000 1.215 38 A CA 1.076 53.142 52.037 0.047 0.000 1.065 38 A CB -2.247 16.725 19.000 -0.046 0.000 1.148 38 A HN 1.246 nan 8.150 nan 0.000 0.904 39 A N 0.605 123.482 122.820 0.095 0.000 2.520 39 A HA 0.510 4.830 4.320 0.000 0.000 0.245 39 A C -1.352 176.314 177.584 0.136 0.000 1.072 39 A CA -0.121 51.970 52.037 0.090 0.000 0.761 39 A CB -0.178 18.845 19.000 0.039 0.000 1.004 39 A HN 0.540 nan 8.150 nan 0.000 0.499 40 P HA 0.215 nan 4.420 nan 0.000 0.276 40 P C 0.298 177.555 177.300 -0.071 0.000 1.230 40 P CA 0.026 63.150 63.100 0.040 0.000 0.776 40 P CB 0.909 32.646 31.700 0.063 0.000 0.888 41 I N 0.841 121.302 120.570 -0.181 0.000 2.947 41 I HA 0.304 4.474 4.170 0.000 0.000 0.263 41 I C 1.248 177.274 176.117 -0.151 0.000 1.130 41 I CA 0.734 61.950 61.300 -0.141 0.000 1.448 41 I CB 0.139 38.056 38.000 -0.138 0.000 1.222 41 I HN 0.528 nan 8.210 nan 0.000 0.453 42 G N 0.860 109.521 108.800 -0.231 0.000 2.338 42 G HA2 0.326 4.286 3.960 0.000 0.000 0.295 42 G HA3 0.326 4.286 3.960 0.000 0.000 0.295 42 G C -3.192 171.575 174.900 -0.223 0.000 1.461 42 G CA -0.546 44.446 45.100 -0.179 0.000 0.817 42 G HN -0.235 nan 8.290 nan 0.000 0.556 43 P HA 0.682 nan 4.420 nan 0.000 0.287 43 P C -0.962 176.276 177.300 -0.103 0.000 1.279 43 P CA -0.754 62.268 63.100 -0.130 0.000 0.867 43 P CB 2.399 34.053 31.700 -0.078 0.000 1.127 44 V N 1.148 121.008 119.914 -0.090 0.000 2.482 44 V HA 0.304 4.425 4.120 0.000 0.000 0.295 44 V C 0.487 176.567 176.094 -0.024 0.000 1.026 44 V CA -0.548 61.717 62.300 -0.059 0.000 0.856 44 V CB 1.549 33.327 31.823 -0.076 0.000 1.001 44 V HN 0.739 nan 8.190 nan 0.000 0.424 45 T N 2.300 116.843 114.554 -0.018 0.000 2.897 45 T HA 0.709 5.059 4.350 0.000 0.000 0.294 45 T C -0.456 174.253 174.700 0.016 0.000 1.004 45 T CA -0.531 61.556 62.100 -0.021 0.000 1.106 45 T CB 1.544 70.394 68.868 -0.031 0.000 0.949 45 T HN 0.361 nan 8.240 nan 0.000 0.520 46 V N 3.007 122.924 119.914 0.005 0.000 2.577 46 V HA 0.602 4.722 4.120 0.000 0.000 0.303 46 V C -0.751 175.346 176.094 0.006 0.000 1.042 46 V CA -0.774 61.584 62.300 0.097 0.000 0.872 46 V CB 1.782 33.812 31.823 0.344 0.000 0.998 46 V HN 0.999 nan 8.190 nan 0.000 0.423 47 Q N 3.334 123.171 119.800 0.063 0.000 2.294 47 Q HA 0.751 5.091 4.340 0.000 0.000 0.264 47 Q C -0.746 175.315 176.000 0.101 0.000 0.992 47 Q CA -0.076 55.746 55.803 0.031 0.000 0.747 47 Q CB 1.855 30.589 28.738 -0.006 0.000 1.262 47 Q HN 1.028 nan 8.270 nan 0.000 0.452 48 A N 3.498 126.403 122.820 0.142 0.000 2.304 48 A HA 0.827 5.147 4.320 0.000 0.000 0.301 48 A C -1.104 176.536 177.584 0.092 0.000 1.132 48 A CA -0.500 51.628 52.037 0.152 0.000 0.819 48 A CB 0.420 19.552 19.000 0.219 0.000 1.094 48 A HN 0.861 nan 8.150 nan 0.000 0.492 49 L N -0.801 120.466 121.223 0.073 0.000 2.434 49 L HA 0.866 5.206 4.340 0.000 0.000 0.260 49 L C 0.437 177.323 176.870 0.026 0.000 0.983 49 L CA 0.471 55.337 54.840 0.042 0.000 0.820 49 L CB 1.875 43.953 42.059 0.031 0.000 1.361 49 L HN 1.794 nan 8.230 nan 0.000 0.410 50 G N 1.099 109.904 108.800 0.007 0.000 2.143 50 G HA2 -0.244 3.716 3.960 0.000 0.000 0.249 50 G HA3 -0.244 3.716 3.960 0.000 0.000 0.249 50 G C 0.384 175.254 174.900 -0.050 0.000 0.981 50 G CA 0.244 45.332 45.100 -0.019 0.000 0.665 50 G HN 0.919 nan 8.290 nan 0.000 0.528 51 C N 0.687 119.969 119.300 -0.029 0.000 2.668 51 C HA 0.299 4.759 4.460 0.000 0.000 0.301 51 C C 1.843 176.805 174.990 -0.046 0.000 1.351 51 C CA -0.206 58.778 59.018 -0.057 0.000 1.757 51 C CB -0.611 27.131 27.740 0.003 0.000 2.179 51 C HN 0.522 nan 8.230 nan 0.000 0.586 52 D N 1.970 122.347 120.400 -0.039 0.000 2.221 52 D HA -0.116 4.524 4.640 0.000 0.000 0.204 52 D C 1.723 177.998 176.300 -0.042 0.000 0.982 52 D CA 1.483 55.467 54.000 -0.027 0.000 0.857 52 D CB 0.256 41.044 40.800 -0.021 0.000 0.934 52 D HN 0.600 nan 8.370 nan 0.000 0.475 53 A N 0.124 122.901 122.820 -0.072 0.000 2.594 53 A HA 0.190 4.510 4.320 0.000 0.000 0.287 53 A C 0.341 177.864 177.584 -0.101 0.000 1.227 53 A CA -0.273 51.719 52.037 -0.076 0.000 0.952 53 A CB 0.581 19.536 19.000 -0.075 0.000 1.161 53 A HN -0.102 nan 8.150 nan 0.000 0.524 54 R N -0.021 120.411 120.500 -0.114 0.000 2.795 54 R HA 0.444 4.784 4.340 0.000 0.000 0.275 54 R C -1.077 175.208 176.300 -0.025 0.000 0.981 54 R CA -0.537 55.492 56.100 -0.117 0.000 0.917 54 R CB 0.915 31.013 30.300 -0.336 0.000 1.202 54 R HN 0.389 nan 8.270 nan 0.000 0.469 55 Q N 0.973 120.804 119.800 0.052 0.000 2.294 55 Q HA 0.270 4.610 4.340 0.000 0.000 0.257 55 Q C -0.109 175.962 176.000 0.119 0.000 0.955 55 Q CA -0.453 55.377 55.803 0.045 0.000 0.936 55 Q CB 1.652 30.448 28.738 0.096 0.000 1.188 55 Q HN 0.219 nan 8.270 nan 0.000 0.420 56 V N 2.187 122.118 119.914 0.028 0.000 2.763 56 V HA 0.335 4.455 4.120 0.000 0.000 0.306 56 V C 0.145 176.361 176.094 0.203 0.000 1.059 56 V CA 0.350 62.740 62.300 0.150 0.000 1.138 56 V CB 0.855 32.780 31.823 0.170 0.000 0.940 56 V HN 0.883 nan 8.190 nan 0.000 0.489 57 A N 5.646 128.722 122.820 0.428 0.000 2.587 57 A HA 0.893 5.213 4.320 0.000 0.000 0.293 57 A C -1.341 176.599 177.584 0.593 0.000 1.087 57 A CA -0.680 51.694 52.037 0.562 0.000 0.692 57 A CB 1.501 20.924 19.000 0.705 0.000 1.291 57 A HN 0.683 nan 8.150 nan 0.000 0.407 58 L N 0.830 122.322 121.223 0.448 0.000 2.362 58 L HA 0.635 4.975 4.340 0.000 0.000 0.275 58 L C -0.221 176.601 176.870 -0.081 0.000 0.998 58 L CA -0.631 54.342 54.840 0.222 0.000 0.820 58 L CB 2.133 44.292 42.059 0.168 0.000 1.270 58 L HN 0.788 nan 8.230 nan 0.000 0.415 59 K N 2.202 122.394 120.400 -0.347 0.000 2.323 59 K HA 0.760 5.081 4.320 0.000 0.000 0.259 59 K C -0.562 175.921 176.600 -0.195 0.000 0.947 59 K CA -0.395 55.578 56.287 -0.524 0.000 0.819 59 K CB 1.893 33.688 32.500 -1.175 0.000 1.109 59 K HN 0.717 nan 8.250 nan 0.000 0.429 60 A N 3.509 126.283 122.820 -0.077 0.000 2.322 60 A HA 0.220 4.540 4.320 0.000 0.000 0.269 60 A C -0.497 177.181 177.584 0.156 0.000 1.094 60 A CA -0.442 51.637 52.037 0.070 0.000 0.807 60 A CB 0.277 19.442 19.000 0.275 0.000 1.047 60 A HN 0.846 nan 8.150 nan 0.000 0.487 61 D N 0.046 120.524 120.400 0.131 0.000 2.378 61 D HA 0.145 4.785 4.640 0.000 0.000 0.238 61 D C 1.585 177.999 176.300 0.189 0.000 1.180 61 D CA 0.952 55.031 54.000 0.133 0.000 0.895 61 D CB 0.795 41.634 40.800 0.065 0.000 1.192 61 D HN 0.588 nan 8.370 nan 0.000 0.438 62 T N -0.255 114.366 114.554 0.112 0.000 2.849 62 T HA -0.181 4.169 4.350 0.000 0.000 0.270 62 T C 0.763 175.318 174.700 -0.241 0.000 1.066 62 T CA 1.389 63.446 62.100 -0.071 0.000 1.130 62 T CB -0.156 68.691 68.868 -0.035 0.000 0.864 62 T HN 0.442 nan 8.240 nan 0.000 0.481 63 D N 0.055 120.403 120.400 -0.087 0.000 2.336 63 D HA 0.088 4.728 4.640 0.000 0.000 0.228 63 D C 0.768 177.037 176.300 -0.051 0.000 1.120 63 D CA -0.081 53.902 54.000 -0.027 0.000 0.839 63 D CB -0.473 40.346 40.800 0.032 0.000 0.932 63 D HN 0.296 nan 8.370 nan 0.000 0.509 64 N N -0.155 118.371 118.700 -0.290 0.000 2.197 64 N HA 0.172 4.912 4.740 0.000 0.000 0.228 64 N C -0.772 174.139 175.510 -0.999 0.000 1.212 64 N CA -0.254 52.441 53.050 -0.592 0.000 0.883 64 N CB 0.877 39.294 38.487 -0.118 0.000 1.107 64 N HN 0.335 nan 8.380 nan 0.000 0.519 65 F N 0.092 119.431 119.950 -1.018 0.000 2.693 65 F HA 0.551 5.078 4.527 0.000 0.000 0.309 65 F C -1.447 174.260 175.800 -0.156 0.000 1.129 65 F CA -1.187 56.395 58.000 -0.696 0.000 0.948 65 F CB 1.272 39.999 39.000 -0.455 0.000 1.315 65 F HN -0.148 nan 8.300 nan 0.000 0.447 66 E N 2.250 122.573 120.200 0.206 0.000 2.302 66 E HA 0.440 4.790 4.350 0.000 0.000 0.263 66 E C -0.683 176.050 176.600 0.221 0.000 0.897 66 E CA -0.645 55.879 56.400 0.207 0.000 0.809 66 E CB 1.834 31.728 29.700 0.323 0.000 1.270 66 E HN 0.945 nan 8.360 nan 0.000 0.410 67 Q N 1.558 121.500 119.800 0.237 0.000 2.015 67 Q HA -0.304 4.036 4.340 0.000 0.000 0.393 67 Q C 1.129 177.146 176.000 0.028 0.000 0.701 67 Q CA 1.936 57.825 55.803 0.142 0.000 0.921 67 Q CB -1.582 27.209 28.738 0.087 0.000 2.909 67 Q HN 0.815 nan 8.270 nan 0.000 0.814 68 G N 0.720 109.508 108.800 -0.019 0.000 2.985 68 G HA2 0.145 4.105 3.960 0.000 0.000 0.209 68 G HA3 0.145 4.105 3.960 0.000 0.000 0.209 68 G C -0.186 174.614 174.900 -0.167 0.000 1.165 68 G CA 0.095 45.135 45.100 -0.101 0.000 0.776 68 G HN 0.071 nan 8.290 nan 0.000 0.541 69 K N 0.043 120.384 120.400 -0.098 0.000 2.164 69 K HA 0.566 4.886 4.320 0.000 0.000 0.258 69 K C -1.292 175.259 176.600 -0.081 0.000 0.951 69 K CA -0.613 55.691 56.287 0.027 0.000 0.844 69 K CB 1.820 34.480 32.500 0.266 0.000 1.099 69 K HN 0.048 nan 8.250 nan 0.000 0.435 70 F N 2.460 122.534 119.950 0.208 0.000 2.470 70 F HA 0.569 5.096 4.527 0.000 0.000 0.329 70 F C -0.180 175.707 175.800 0.146 0.000 1.072 70 F CA -0.723 57.290 58.000 0.022 0.000 0.989 70 F CB 1.082 40.043 39.000 -0.065 0.000 1.193 70 F HN 0.408 nan 8.300 nan 0.000 0.481 71 F N -0.075 120.004 119.950 0.214 0.000 2.678 71 F HA 0.663 5.190 4.527 0.000 0.000 0.308 71 F C -1.900 173.914 175.800 0.023 0.000 1.118 71 F CA -1.543 56.454 58.000 -0.005 0.000 0.959 71 F CB 0.370 39.155 39.000 -0.359 0.000 1.305 71 F HN 0.118 nan 8.300 nan 0.000 0.443 72 L N 2.767 124.129 121.223 0.231 0.000 2.436 72 L HA 0.493 4.833 4.340 0.000 0.000 0.265 72 L C -0.313 176.781 176.870 0.373 0.000 1.168 72 L CA -0.133 54.841 54.840 0.224 0.000 0.815 72 L CB 0.916 43.089 42.059 0.189 0.000 1.109 72 L HN 0.686 nan 8.230 nan 0.000 0.462 73 I N 0.716 121.458 120.570 0.288 0.000 2.474 73 I HA 0.380 4.550 4.170 0.000 0.000 0.294 73 I C 0.199 176.298 176.117 -0.030 0.000 1.005 73 I CA 0.090 61.511 61.300 0.202 0.000 1.113 73 I CB 1.912 40.015 38.000 0.171 0.000 1.289 73 I HN 0.587 nan 8.210 nan 0.000 0.436 74 S N 3.733 119.252 115.700 -0.302 0.000 2.584 74 S HA 0.062 4.532 4.470 0.000 0.000 0.270 74 S C 0.798 175.209 174.600 -0.316 0.000 1.346 74 S CA -0.039 57.741 58.200 -0.700 0.000 1.018 74 S CB 0.418 63.184 63.200 -0.723 0.000 0.899 74 S HN 0.686 nan 8.310 nan 0.000 0.542 75 D N 1.382 121.607 120.400 -0.291 0.000 2.310 75 D HA -0.099 4.542 4.640 0.000 0.000 0.212 75 D C 1.551 177.777 176.300 -0.122 0.000 0.965 75 D CA 1.017 54.925 54.000 -0.153 0.000 0.879 75 D CB -0.416 40.311 40.800 -0.121 0.000 0.921 75 D HN 0.825 nan 8.370 nan 0.000 0.510 76 N N -0.090 118.520 118.700 -0.149 0.000 2.461 76 N HA -0.092 4.648 4.740 0.000 0.000 0.188 76 N C -0.067 175.394 175.510 -0.081 0.000 1.134 76 N CA 0.267 53.257 53.050 -0.100 0.000 0.878 76 N CB -0.201 38.230 38.487 -0.094 0.000 0.972 76 N HN 0.009 nan 8.380 nan 0.000 0.456 77 N N -1.037 117.612 118.700 -0.085 0.000 2.900 77 N HA -0.219 4.521 4.740 0.000 0.000 0.240 77 N C 0.750 176.232 175.510 -0.047 0.000 0.953 77 N CA 1.088 54.107 53.050 -0.051 0.000 0.950 77 N CB -0.687 37.780 38.487 -0.034 0.000 1.102 77 N HN 0.392 nan 8.380 nan 0.000 0.593 78 R N -0.000 120.459 120.500 -0.069 0.000 2.125 78 R HA 0.115 4.455 4.340 0.000 0.000 0.195 78 R C -0.566 175.683 176.300 -0.084 0.000 1.138 78 R CA 0.120 56.179 56.100 -0.068 0.000 1.123 78 R CB 0.313 30.579 30.300 -0.056 0.000 1.049 78 R HN 0.109 nan 8.270 nan 0.000 0.503 79 D N 2.517 122.876 120.400 -0.069 0.000 2.424 79 D HA 0.074 4.714 4.640 0.000 0.000 0.244 79 D C -0.410 175.925 176.300 0.059 0.000 1.134 79 D CA 0.883 54.883 54.000 -0.001 0.000 0.881 79 D CB 1.001 41.848 40.800 0.078 0.000 1.191 79 D HN 0.013 nan 8.370 nan 0.000 0.445 80 K N 1.155 121.532 120.400 -0.038 0.000 2.259 80 K HA 0.541 4.861 4.320 0.000 0.000 0.249 80 K C -0.826 175.678 176.600 -0.160 0.000 0.942 80 K CA -1.069 55.083 56.287 -0.224 0.000 0.816 80 K CB 2.164 34.140 32.500 -0.873 0.000 1.155 80 K HN 0.118 nan 8.250 nan 0.000 0.428 81 L N 3.340 124.488 121.223 -0.125 0.000 2.401 81 L HA 0.340 4.680 4.340 0.000 0.000 0.263 81 L C -1.541 175.310 176.870 -0.031 0.000 1.004 81 L CA -0.430 54.328 54.840 -0.137 0.000 0.881 81 L CB 0.289 42.181 42.059 -0.279 0.000 1.219 81 L HN 0.472 nan 8.230 nan 0.000 0.441 82 Y N 3.875 124.236 120.300 0.101 0.000 2.511 82 Y HA 0.447 4.997 4.550 0.000 0.000 0.332 82 Y C 0.722 176.697 175.900 0.126 0.000 1.177 82 Y CA 0.455 58.660 58.100 0.174 0.000 1.422 82 Y CB 0.896 39.428 38.460 0.120 0.000 1.271 82 Y HN 0.491 nan 8.280 nan 0.000 0.550 83 V N 0.361 120.459 119.914 0.306 0.000 3.078 83 V HA 0.599 4.719 4.120 0.000 0.000 0.311 83 V C -0.939 175.261 176.094 0.176 0.000 1.138 83 V CA -1.249 61.158 62.300 0.178 0.000 1.007 83 V CB 2.268 34.131 31.823 0.067 0.000 1.045 83 V HN 0.677 nan 8.190 nan 0.000 0.432 84 N N 2.186 120.958 118.700 0.121 0.000 2.456 84 N HA 0.675 5.415 4.740 0.000 0.000 0.296 84 N C -0.716 174.768 175.510 -0.044 0.000 1.102 84 N CA -0.356 52.739 53.050 0.074 0.000 0.924 84 N CB 2.096 40.638 38.487 0.091 0.000 1.186 84 N HN 0.994 nan 8.380 nan 0.000 0.492 85 I N -1.515 118.891 120.570 -0.273 0.000 2.406 85 I HA 0.611 4.781 4.170 0.000 0.000 0.290 85 I C -0.439 175.358 176.117 -0.533 0.000 0.999 85 I CA -0.796 60.168 61.300 -0.560 0.000 1.124 85 I CB 1.885 39.220 38.000 -1.109 0.000 1.289 85 I HN 0.246 nan 8.210 nan 0.000 0.441 86 R N 7.333 127.689 120.500 -0.241 0.000 2.564 86 R HA 0.564 4.904 4.340 0.000 0.000 0.284 86 R C -2.962 173.309 176.300 -0.049 0.000 1.031 86 R CA -1.550 54.503 56.100 -0.079 0.000 0.904 86 R CB 2.886 33.219 30.300 0.054 0.000 1.199 86 R HN 0.469 nan 8.270 nan 0.000 0.443 87 P HA 0.033 nan 4.420 nan 0.000 0.275 87 P C 0.349 177.743 177.300 0.156 0.000 1.228 87 P CA -0.098 63.031 63.100 0.049 0.000 0.786 87 P CB 1.351 33.047 31.700 -0.007 0.000 0.927 88 T N -2.495 112.183 114.554 0.207 0.000 3.088 88 T HA -0.083 4.267 4.350 0.000 0.000 0.259 88 T C 0.853 175.651 174.700 0.163 0.000 1.122 88 T CA 0.782 62.976 62.100 0.155 0.000 1.095 88 T CB -0.708 68.231 68.868 0.119 0.000 0.930 88 T HN 0.412 nan 8.240 nan 0.000 0.508 89 D N 0.737 121.286 120.400 0.248 0.000 2.340 89 D HA 0.053 4.693 4.640 0.000 0.000 0.217 89 D C 0.319 176.742 176.300 0.205 0.000 1.081 89 D CA -0.353 53.789 54.000 0.236 0.000 0.842 89 D CB -1.243 39.755 40.800 0.330 0.000 0.934 89 D HN 0.465 nan 8.370 nan 0.000 0.511 90 N N -0.111 118.697 118.700 0.180 0.000 2.725 90 N HA -0.212 4.528 4.740 0.000 0.000 0.249 90 N C -0.596 175.006 175.510 0.152 0.000 1.103 90 N CA 0.829 53.959 53.050 0.135 0.000 0.707 90 N CB -1.242 37.298 38.487 0.088 0.000 1.043 90 N HN 0.471 nan 8.380 nan 0.000 0.553 91 S N -0.933 114.901 115.700 0.222 0.000 2.608 91 S HA 0.601 5.071 4.470 0.000 0.000 0.261 91 S C 0.574 175.299 174.600 0.208 0.000 1.314 91 S CA -0.437 57.874 58.200 0.185 0.000 0.992 91 S CB 1.620 64.930 63.200 0.184 0.000 0.935 91 S HN 0.397 nan 8.310 nan 0.000 0.564 92 A N 1.138 123.976 122.820 0.030 0.000 2.289 92 A HA 0.601 4.921 4.320 0.000 0.000 0.298 92 A C -0.936 176.521 177.584 -0.213 0.000 1.208 92 A CA -0.721 51.304 52.037 -0.021 0.000 0.845 92 A CB -0.306 18.643 19.000 -0.085 0.000 1.125 92 A HN 0.742 nan 8.150 nan 0.000 0.517 93 W N 0.218 121.271 121.300 -0.412 0.000 2.902 93 W HA 0.671 5.331 4.660 0.000 0.000 0.346 93 W C -0.166 175.920 176.519 -0.721 0.000 1.139 93 W CA -0.157 56.748 57.345 -0.734 0.000 1.139 93 W CB 1.946 30.659 29.460 -1.245 0.000 1.439 93 W HN 0.550 nan 8.180 nan 0.000 0.558 94 T N 0.929 115.003 114.554 -0.799 0.000 2.893 94 T HA 0.550 4.900 4.350 0.000 0.000 0.293 94 T C -0.812 173.465 174.700 -0.706 0.000 1.027 94 T CA -0.618 61.011 62.100 -0.785 0.000 0.988 94 T CB 1.649 69.844 68.868 -1.122 0.000 1.043 94 T HN 0.163 nan 8.240 nan 0.000 0.461 95 T N 2.745 117.146 114.554 -0.255 0.000 2.794 95 T HA 0.519 4.869 4.350 0.000 0.000 0.280 95 T C -0.906 173.738 174.700 -0.095 0.000 0.987 95 T CA -0.526 61.566 62.100 -0.015 0.000 0.993 95 T CB 0.838 69.816 68.868 0.183 0.000 0.939 95 T HN 0.527 nan 8.240 nan 0.000 0.449 96 D N 3.079 123.441 120.400 -0.063 0.000 2.323 96 D HA 0.183 4.823 4.640 0.000 0.000 0.242 96 D C -0.368 175.905 176.300 -0.045 0.000 1.347 96 D CA -0.506 53.481 54.000 -0.022 0.000 0.988 96 D CB 0.122 40.937 40.800 0.026 0.000 1.314 96 D HN 0.504 nan 8.370 nan 0.000 0.564 97 N N 2.488 121.131 118.700 -0.096 0.000 2.667 97 N HA -0.204 4.536 4.740 0.000 0.000 0.263 97 N C 1.031 176.158 175.510 -0.638 0.000 1.038 97 N CA 1.798 54.763 53.050 -0.141 0.000 0.749 97 N CB -0.770 37.751 38.487 0.056 0.000 0.892 97 N HN 0.808 nan 8.380 nan 0.000 0.546 98 G N -2.561 105.618 108.800 -1.035 0.000 2.241 98 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 98 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 98 G C 0.048 174.683 174.900 -0.441 0.000 0.998 98 G CA 0.141 44.264 45.100 -1.629 0.000 0.621 98 G HN 0.620 nan 8.290 nan 0.000 0.519 99 V N 1.089 120.883 119.914 -0.200 0.000 2.427 99 V HA 0.685 4.805 4.120 0.000 0.000 0.286 99 V C -0.405 175.842 176.094 0.254 0.000 1.034 99 V CA -0.671 61.637 62.300 0.013 0.000 0.893 99 V CB 1.578 33.451 31.823 0.084 0.000 0.982 99 V HN 0.343 nan 8.190 nan 0.000 0.452 100 F N 7.716 127.733 119.950 0.112 0.000 2.347 100 F HA 0.658 5.185 4.527 0.000 0.000 0.366 100 F C -0.465 175.527 175.800 0.320 0.000 1.107 100 F CA -1.037 57.031 58.000 0.114 0.000 1.058 100 F CB 0.641 39.594 39.000 -0.078 0.000 1.236 100 F HN 0.568 nan 8.300 nan 0.000 0.456 101 Y N 2.953 123.151 120.300 -0.170 0.000 2.524 101 Y HA 0.581 5.131 4.550 0.000 0.000 0.344 101 Y C -0.784 174.735 175.900 -0.636 0.000 1.012 101 Y CA -1.638 56.321 58.100 -0.235 0.000 1.068 101 Y CB 0.946 39.212 38.460 -0.324 0.000 1.249 101 Y HN 0.433 nan 8.280 nan 0.000 0.468 102 K N 2.264 122.105 120.400 -0.931 0.000 2.298 102 K HA 0.185 4.505 4.320 0.000 0.000 0.280 102 K C 0.290 176.484 176.600 -0.676 0.000 1.032 102 K CA -0.082 55.259 56.287 -1.578 0.000 0.958 102 K CB 0.495 31.911 32.500 -1.806 0.000 0.978 102 K HN 1.021 nan 8.250 nan 0.000 0.472 103 N N 1.524 119.846 118.700 -0.630 0.000 2.309 103 N HA -0.147 4.593 4.740 0.000 0.000 0.182 103 N C -0.225 175.168 175.510 -0.196 0.000 1.018 103 N CA 0.644 53.514 53.050 -0.300 0.000 0.876 103 N CB 0.145 38.475 38.487 -0.261 0.000 0.972 103 N HN 0.499 nan 8.380 nan 0.000 0.434 104 D N 0.356 120.595 120.400 -0.270 0.000 2.252 104 D HA 0.186 4.826 4.640 0.000 0.000 0.245 104 D C -0.210 175.999 176.300 -0.153 0.000 1.009 104 D CA -0.677 53.223 54.000 -0.168 0.000 0.870 104 D CB 1.883 42.592 40.800 -0.152 0.000 1.251 104 D HN -0.147 nan 8.370 nan 0.000 0.460 105 V N -0.001 119.864 119.914 -0.080 0.000 3.185 105 V HA 0.882 5.002 4.120 0.000 0.000 0.305 105 V C 0.723 176.792 176.094 -0.042 0.000 1.090 105 V CA 0.147 62.414 62.300 -0.056 0.000 1.107 105 V CB 0.382 32.182 31.823 -0.037 0.000 1.061 105 V HN 0.869 nan 8.190 nan 0.000 0.480 106 G N 1.096 109.888 108.800 -0.014 0.000 2.348 106 G HA2 0.150 4.110 3.960 0.000 0.000 0.606 106 G HA3 0.150 4.110 3.960 0.000 0.000 0.606 106 G C -0.587 174.361 174.900 0.080 0.000 1.466 106 G CA -0.349 44.769 45.100 0.030 0.000 0.950 106 G HN 1.166 nan 8.290 nan 0.000 0.657 107 S N 0.745 116.500 115.700 0.093 0.000 3.483 107 S HA 0.286 4.756 4.470 0.000 0.000 0.274 107 S C -0.042 174.677 174.600 0.198 0.000 1.289 107 S CA -0.253 58.022 58.200 0.125 0.000 0.938 107 S CB -0.227 63.015 63.200 0.070 0.000 1.453 107 S HN 0.588 nan 8.310 nan 0.000 0.494 108 W N 2.894 124.223 121.300 0.049 0.000 2.190 108 W HA 0.517 5.177 4.660 0.000 0.000 0.330 108 W C 0.401 176.985 176.519 0.108 0.000 1.299 108 W CA -0.266 57.129 57.345 0.083 0.000 1.215 108 W CB 0.493 30.022 29.460 0.115 0.000 1.147 108 W HN 0.457 nan 8.180 nan 0.000 0.563 109 G N 3.066 111.567 108.800 -0.498 0.000 2.478 109 G HA2 0.670 4.630 3.960 0.000 0.000 0.317 109 G HA3 0.670 4.630 3.960 0.000 0.000 0.317 109 G C -0.804 173.332 174.900 -1.273 0.000 1.259 109 G CA -0.122 44.609 45.100 -0.615 0.000 0.933 109 G HN 0.964 nan 8.290 nan 0.000 0.478 110 G N 0.071 108.101 108.800 -1.283 0.000 2.554 110 G HA2 0.555 4.515 3.960 0.000 0.000 0.306 110 G HA3 0.555 4.515 3.960 0.000 0.000 0.306 110 G C -1.677 172.936 174.900 -0.477 0.000 1.320 110 G CA -0.754 43.629 45.100 -1.197 0.000 0.800 110 G HN 0.706 nan 8.290 nan 0.000 0.481 111 I N 0.904 121.395 120.570 -0.133 0.000 2.466 111 I HA 0.398 4.569 4.170 0.000 0.000 0.289 111 I C -0.704 175.488 176.117 0.125 0.000 1.026 111 I CA -0.808 60.493 61.300 0.003 0.000 1.078 111 I CB 2.063 40.059 38.000 -0.008 0.000 1.249 111 I HN 0.157 nan 8.210 nan 0.000 0.429 112 I N 4.750 125.359 120.570 0.065 0.000 2.336 112 I HA 0.381 4.551 4.170 0.000 0.000 0.292 112 I C 0.685 176.737 176.117 -0.109 0.000 0.991 112 I CA -0.122 61.161 61.300 -0.027 0.000 1.227 112 I CB 1.421 39.348 38.000 -0.121 0.000 1.366 112 I HN 0.609 nan 8.210 nan 0.000 0.466 113 G N 7.035 115.774 108.800 -0.100 0.000 2.367 113 G HA2 0.600 4.560 3.960 0.000 0.000 0.314 113 G HA3 0.600 4.560 3.960 0.000 0.000 0.314 113 G C -0.477 174.086 174.900 -0.563 0.000 1.130 113 G CA -0.367 44.545 45.100 -0.314 0.000 0.864 113 G HN 0.375 nan 8.290 nan 0.000 0.486 114 I N 1.798 121.911 120.570 -0.762 0.000 2.362 114 I HA 0.390 4.560 4.170 0.000 0.000 0.289 114 I C -0.982 174.687 176.117 -0.746 0.000 0.994 114 I CA -1.151 59.809 61.300 -0.567 0.000 1.158 114 I CB 0.862 38.656 38.000 -0.344 0.000 1.315 114 I HN 0.372 nan 8.210 nan 0.000 0.451 115 Y N 4.007 124.260 120.300 -0.079 0.000 2.499 115 Y HA 0.445 4.995 4.550 0.000 0.000 0.347 115 Y C 0.299 176.186 175.900 -0.022 0.000 0.987 115 Y CA -1.178 56.894 58.100 -0.047 0.000 1.044 115 Y CB 1.566 40.000 38.460 -0.044 0.000 1.245 115 Y HN 0.169 nan 8.280 nan 0.000 0.461 116 V N 2.145 122.137 119.914 0.130 0.000 2.617 116 V HA -0.078 4.042 4.120 0.000 0.000 0.304 116 V C -0.115 176.045 176.094 0.111 0.000 1.040 116 V CA 0.427 62.781 62.300 0.091 0.000 1.149 116 V CB 0.315 32.169 31.823 0.053 0.000 0.914 116 V HN 0.678 nan 8.190 nan 0.000 0.487 117 D N 4.274 124.749 120.400 0.125 0.000 2.467 117 D HA 0.518 5.158 4.640 0.000 0.000 0.220 117 D C 0.270 176.619 176.300 0.081 0.000 1.103 117 D CA 0.997 55.063 54.000 0.110 0.000 0.886 117 D CB 0.412 41.304 40.800 0.153 0.000 1.025 117 D HN 1.024 nan 8.370 nan 0.000 0.514 118 G N 3.064 111.890 108.800 0.044 0.000 2.777 118 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 118 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 118 G C -0.289 174.628 174.900 0.028 0.000 1.177 118 G CA -0.577 44.535 45.100 0.020 0.000 0.775 118 G HN 0.648 nan 8.290 nan 0.000 0.613 119 Q N 0.484 120.292 119.800 0.013 0.000 2.263 119 Q HA 0.355 4.695 4.340 0.000 0.000 0.289 119 Q C 0.536 176.545 176.000 0.016 0.000 1.061 119 Q CA 0.753 56.563 55.803 0.012 0.000 0.927 119 Q CB 0.196 28.936 28.738 0.004 0.000 1.154 119 Q HN 0.555 nan 8.270 nan 0.000 0.378 120 Q N 2.671 122.478 119.800 0.013 0.000 2.563 120 Q HA 0.101 4.441 4.340 0.000 0.000 0.367 120 Q C -0.044 175.950 176.000 -0.010 0.000 0.845 120 Q CA 0.072 55.882 55.803 0.011 0.000 1.077 120 Q CB 0.956 29.708 28.738 0.024 0.000 1.409 120 Q HN 0.870 nan 8.270 nan 0.000 0.396 121 T N -3.187 111.363 114.554 -0.006 0.000 3.148 121 T HA 0.065 4.415 4.350 0.000 0.000 0.253 121 T C 0.937 175.632 174.700 -0.008 0.000 1.134 121 T CA 0.309 62.403 62.100 -0.011 0.000 1.051 121 T CB 0.019 68.884 68.868 -0.006 0.000 0.959 121 T HN 0.091 nan 8.240 nan 0.000 0.525 122 N N 1.021 119.719 118.700 -0.004 0.000 2.203 122 N HA 0.118 4.858 4.740 0.000 0.000 0.207 122 N C -0.198 175.315 175.510 0.005 0.000 1.130 122 N CA 0.004 53.055 53.050 0.002 0.000 0.861 122 N CB 0.456 38.946 38.487 0.006 0.000 1.005 122 N HN 0.347 nan 8.380 nan 0.000 0.507 123 T N 3.289 117.836 114.554 -0.012 0.000 2.905 123 T HA 0.064 4.414 4.350 0.000 0.000 0.299 123 T C -2.363 172.354 174.700 0.029 0.000 1.024 123 T CA -0.352 61.737 62.100 -0.018 0.000 1.151 123 T CB 0.685 69.478 68.868 -0.126 0.000 0.987 123 T HN 0.075 nan 8.240 nan 0.000 0.535 124 P HA 0.245 nan 4.420 nan 0.000 0.271 124 P C -2.436 174.967 177.300 0.171 0.000 1.218 124 P CA -1.524 61.640 63.100 0.105 0.000 0.780 124 P CB -0.262 31.497 31.700 0.098 0.000 0.901 125 P HA 0.323 nan 4.420 nan 0.000 0.267 125 P C 0.178 177.576 177.300 0.163 0.000 1.200 125 P CA 0.700 63.882 63.100 0.135 0.000 0.772 125 P CB 0.355 32.096 31.700 0.068 0.000 0.855 126 G N 1.243 110.165 108.800 0.203 0.000 2.320 126 G HA2 0.139 4.099 3.960 0.000 0.000 0.297 126 G HA3 0.139 4.099 3.960 0.000 0.000 0.297 126 G C -1.846 173.095 174.900 0.069 0.000 1.344 126 G CA -0.720 44.400 45.100 0.035 0.000 0.851 126 G HN 0.377 nan 8.290 nan 0.000 0.567 127 N N 0.341 118.980 118.700 -0.101 0.000 2.437 127 N HA 0.484 5.224 4.740 0.000 0.000 0.259 127 N C -1.306 174.120 175.510 -0.140 0.000 0.983 127 N CA -0.026 53.011 53.050 -0.022 0.000 0.937 127 N CB 1.285 39.753 38.487 -0.032 0.000 1.122 127 N HN 0.405 nan 8.380 nan 0.000 0.499 128 Y N 0.189 120.486 120.300 -0.005 0.000 2.420 128 Y HA 0.457 5.007 4.550 0.000 0.000 0.334 128 Y C 1.053 176.951 175.900 -0.002 0.000 1.094 128 Y CA -0.608 57.492 58.100 -0.000 0.000 1.126 128 Y CB 1.883 40.342 38.460 -0.001 0.000 1.217 128 Y HN 0.359 nan 8.280 nan 0.000 0.462 129 T N 0.797 115.430 114.554 0.131 0.000 2.916 129 T HA 0.631 4.981 4.350 0.000 0.000 0.305 129 T C -1.884 172.855 174.700 0.065 0.000 1.119 129 T CA -0.822 61.321 62.100 0.072 0.000 1.008 129 T CB 1.641 70.527 68.868 0.030 0.000 1.129 129 T HN 0.480 nan 8.240 nan 0.000 0.480 130 L N 1.757 122.996 121.223 0.026 0.000 2.381 130 L HA 0.773 5.113 4.340 0.000 0.000 0.274 130 L C -0.826 176.031 176.870 -0.022 0.000 0.988 130 L CA -0.052 54.786 54.840 -0.004 0.000 0.824 130 L CB 2.215 44.249 42.059 -0.040 0.000 1.263 130 L HN 0.950 nan 8.230 nan 0.000 0.410 131 T N 6.478 121.024 114.554 -0.013 0.000 2.786 131 T HA 0.639 4.989 4.350 0.000 0.000 0.283 131 T C -0.548 174.145 174.700 -0.013 0.000 0.992 131 T CA -0.228 61.869 62.100 -0.005 0.000 0.954 131 T CB 0.764 69.641 68.868 0.016 0.000 0.934 131 T HN 0.454 nan 8.240 nan 0.000 0.440 132 L N 2.969 124.180 121.223 -0.021 0.000 2.362 132 L HA 0.576 4.916 4.340 0.000 0.000 0.275 132 L C 0.119 177.009 176.870 0.033 0.000 0.998 132 L CA -0.769 54.054 54.840 -0.027 0.000 0.820 132 L CB 2.056 44.073 42.059 -0.070 0.000 1.270 132 L HN 0.534 nan 8.230 nan 0.000 0.415 133 T N 1.419 116.009 114.554 0.060 0.000 2.797 133 T HA 0.469 4.819 4.350 0.000 0.000 0.279 133 T C 0.338 175.206 174.700 0.279 0.000 0.991 133 T CA -0.528 61.663 62.100 0.153 0.000 0.979 133 T CB 1.732 70.707 68.868 0.178 0.000 0.943 133 T HN 0.710 nan 8.240 nan 0.000 0.444 134 G N 0.999 109.969 108.800 0.284 0.000 2.467 134 G HA2 0.596 4.556 3.960 0.000 0.000 0.257 134 G HA3 0.596 4.556 3.960 0.000 0.000 0.257 134 G C 0.186 175.331 174.900 0.407 0.000 1.227 134 G CA 0.037 45.347 45.100 0.350 0.000 0.835 134 G HN 1.005 nan 8.290 nan 0.000 0.556 135 G N -0.218 108.825 108.800 0.405 0.000 2.435 135 G HA2 0.626 4.586 3.960 0.000 0.000 0.296 135 G HA3 0.626 4.586 3.960 0.000 0.000 0.296 135 G C -1.565 173.426 174.900 0.152 0.000 1.240 135 G CA -0.211 44.874 45.100 -0.024 0.000 0.872 135 G HN 1.327 nan 8.290 nan 0.000 0.480 136 Y N -2.105 118.089 120.300 -0.177 0.000 2.588 136 Y HA 0.794 5.344 4.550 0.000 0.000 0.343 136 Y C -1.065 174.872 175.900 0.062 0.000 1.065 136 Y CA -2.185 55.929 58.100 0.023 0.000 1.038 136 Y CB 1.818 40.269 38.460 -0.015 0.000 1.297 136 Y HN 0.715 nan 8.280 nan 0.000 0.467 137 W N 3.240 124.605 121.300 0.107 0.000 2.478 137 W HA 0.802 5.462 4.660 0.000 0.000 0.318 137 W C -1.438 175.058 176.519 -0.038 0.000 1.062 137 W CA -0.679 56.615 57.345 -0.085 0.000 1.210 137 W CB 1.874 31.110 29.460 -0.373 0.000 1.325 137 W HN 1.008 nan 8.180 nan 0.000 0.496 138 A N 0.000 122.483 122.820 -0.561 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 51.822 52.037 -0.358 0.000 0.836 138 A CB 0.000 18.919 19.000 -0.136 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486