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 2jkn_1_E 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 0.000 174.203 174.900 -1.161 0.000 0.946 0 G CA 0.000 44.641 45.100 -0.765 0.000 0.502 1 S N -1.218 113.534 115.700 -1.580 0.000 2.565 1 S HA 0.690 5.160 4.470 -0.000 0.000 0.269 1 S C -1.348 172.809 174.600 -0.739 0.000 1.153 1 S CA -0.772 56.807 58.200 -1.034 0.000 0.835 1 S CB 1.585 64.530 63.200 -0.424 0.000 1.122 1 S HN 1.615 nan 8.310 nan 0.000 0.462 2 F N 2.199 121.949 119.950 -0.333 0.000 2.427 2 F HA 0.558 5.085 4.527 -0.000 0.000 0.352 2 F C 0.113 175.786 175.800 -0.212 0.000 1.100 2 F CA 0.296 58.242 58.000 -0.089 0.000 1.191 2 F CB 1.047 40.128 39.000 0.135 0.000 1.128 2 F HN 0.675 nan 8.300 nan 0.000 0.533 3 T N 7.995 121.896 114.554 -1.090 0.000 2.788 3 T HA 0.302 4.652 4.350 -0.000 0.000 0.296 3 T C -2.628 171.242 174.700 -1.384 0.000 1.009 3 T CA -1.393 60.065 62.100 -1.069 0.000 0.949 3 T CB 1.162 69.285 68.868 -1.242 0.000 0.946 3 T HN 0.314 nan 8.240 nan 0.000 0.453 4 P HA 0.273 nan 4.420 nan 0.000 0.267 4 P C -0.450 176.676 177.300 -0.290 0.000 1.209 4 P CA -0.067 62.768 63.100 -0.441 0.000 0.763 4 P CB 0.542 32.224 31.700 -0.031 0.000 0.816 5 S N 2.429 118.038 115.700 -0.152 0.000 2.612 5 S HA 0.582 5.052 4.470 -0.000 0.000 0.167 5 S C -0.525 174.124 174.600 0.080 0.000 0.961 5 S CA 0.205 58.396 58.200 -0.015 0.000 1.085 5 S CB -0.766 62.455 63.200 0.036 0.000 1.477 5 S HN 0.773 nan 8.310 nan 0.000 0.413 6 G N 1.779 110.632 108.800 0.088 0.000 2.345 6 G HA2 0.395 4.355 3.960 -0.000 0.000 0.285 6 G HA3 0.395 4.355 3.960 -0.000 0.000 0.285 6 G C -0.482 174.481 174.900 0.105 0.000 1.297 6 G CA 0.157 45.325 45.100 0.113 0.000 0.875 6 G HN 1.181 nan 8.290 nan 0.000 0.506 7 T N -2.413 112.205 114.554 0.106 0.000 2.910 7 T HA 0.760 5.110 4.350 -0.000 0.000 0.279 7 T C -0.079 174.680 174.700 0.097 0.000 0.989 7 T CA -0.085 62.067 62.100 0.088 0.000 0.968 7 T CB 1.822 70.731 68.868 0.068 0.000 1.135 7 T HN 0.755 nan 8.240 nan 0.000 0.562 8 T N 0.613 115.212 114.554 0.075 0.000 2.797 8 T HA 0.665 5.015 4.350 -0.000 0.000 0.279 8 T C 0.174 174.902 174.700 0.048 0.000 0.991 8 T CA -0.651 61.490 62.100 0.069 0.000 0.979 8 T CB 1.140 70.045 68.868 0.063 0.000 0.943 8 T HN 0.990 nan 8.240 nan 0.000 0.444 9 G N 1.524 110.348 108.800 0.040 0.000 2.415 9 G HA2 0.570 4.530 3.960 -0.000 0.000 0.327 9 G HA3 0.570 4.530 3.960 -0.000 0.000 0.327 9 G C -0.677 174.226 174.900 0.005 0.000 1.182 9 G CA -0.521 44.590 45.100 0.018 0.000 0.924 9 G HN 0.609 nan 8.290 nan 0.000 0.470 10 T N 1.546 116.100 114.554 0.000 0.000 2.786 10 T HA 0.476 4.826 4.350 -0.000 0.000 0.283 10 T C -0.075 174.617 174.700 -0.013 0.000 0.992 10 T CA -0.234 61.865 62.100 -0.002 0.000 0.954 10 T CB 1.434 70.307 68.868 0.007 0.000 0.934 10 T HN 0.370 nan 8.240 nan 0.000 0.440 11 T N 5.170 119.712 114.554 -0.021 0.000 2.749 11 T HA 0.408 4.758 4.350 -0.000 0.000 0.287 11 T C -0.048 174.650 174.700 -0.004 0.000 0.970 11 T CA -0.650 61.432 62.100 -0.030 0.000 0.980 11 T CB 0.529 69.360 68.868 -0.061 0.000 0.924 11 T HN 0.379 nan 8.240 nan 0.000 0.456 12 K N 2.452 122.853 120.400 0.001 0.000 2.259 12 K HA 0.754 5.074 4.320 -0.000 0.000 0.252 12 K C -1.336 175.282 176.600 0.029 0.000 0.936 12 K CA -1.051 55.251 56.287 0.025 0.000 0.810 12 K CB 2.231 34.743 32.500 0.019 0.000 1.143 12 K HN 0.276 nan 8.250 nan 0.000 0.427 13 L N 0.720 121.984 121.223 0.068 0.000 2.505 13 L HA 0.349 4.688 4.340 -0.000 0.000 0.266 13 L C -1.363 175.581 176.870 0.124 0.000 0.954 13 L CA 0.033 54.910 54.840 0.063 0.000 0.852 13 L CB 2.435 44.512 42.059 0.029 0.000 1.282 13 L HN 0.545 nan 8.230 nan 0.000 0.403 14 T N 4.305 118.910 114.554 0.086 0.000 2.744 14 T HA 0.592 4.942 4.350 -0.000 0.000 0.291 14 T C -0.420 174.335 174.700 0.092 0.000 0.957 14 T CA -0.257 61.909 62.100 0.111 0.000 1.002 14 T CB 1.152 70.058 68.868 0.063 0.000 0.919 14 T HN 0.383 nan 8.240 nan 0.000 0.468 15 V N 4.696 124.696 119.914 0.143 0.000 2.481 15 V HA 0.672 4.792 4.120 -0.000 0.000 0.286 15 V C 0.751 176.889 176.094 0.074 0.000 1.042 15 V CA -0.546 61.795 62.300 0.068 0.000 0.928 15 V CB 1.525 33.358 31.823 0.018 0.000 0.986 15 V HN 1.112 nan 8.190 nan 0.000 0.462 16 T N 1.405 115.981 114.554 0.037 0.000 2.831 16 T HA 0.615 4.965 4.350 -0.000 0.000 0.287 16 T C -0.472 174.240 174.700 0.020 0.000 1.070 16 T CA -0.892 61.227 62.100 0.032 0.000 1.010 16 T CB 2.192 71.073 68.868 0.023 0.000 1.264 16 T HN 0.467 nan 8.240 nan 0.000 0.532 17 E N 0.389 120.599 120.200 0.018 0.000 2.602 17 E HA 0.279 4.629 4.350 -0.000 0.000 0.255 17 E C 1.085 177.690 176.600 0.008 0.000 1.268 17 E CA -0.889 55.518 56.400 0.012 0.000 1.007 17 E CB 0.716 30.422 29.700 0.011 0.000 1.208 17 E HN 0.631 nan 8.360 nan 0.000 0.584 18 K N 0.385 120.788 120.400 0.005 0.000 2.063 18 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 18 K C 0.850 177.452 176.600 0.004 0.000 1.048 18 K CA 0.617 56.906 56.287 0.004 0.000 0.928 18 K CB -0.247 32.255 32.500 0.003 0.000 0.713 18 K HN 0.475 nan 8.250 nan 0.000 0.442 19 C N 3.129 122.432 119.300 0.005 0.000 2.416 19 C HA 0.240 4.700 4.460 -0.000 0.000 0.355 19 C C -0.082 174.912 174.990 0.006 0.000 1.211 19 C CA -0.484 58.537 59.018 0.005 0.000 1.699 19 C CB -1.009 26.734 27.740 0.005 0.000 2.310 19 C HN 0.377 nan 8.230 nan 0.000 0.539 20 Q N 4.813 124.617 119.800 0.006 0.000 2.330 20 Q HA 0.614 4.954 4.340 -0.000 0.000 0.269 20 Q C -1.594 174.410 176.000 0.006 0.000 1.022 20 Q CA -0.498 55.310 55.803 0.007 0.000 0.796 20 Q CB 1.771 30.513 28.738 0.007 0.000 1.271 20 Q HN 0.679 nan 8.270 nan 0.000 0.450 21 V N 5.252 125.171 119.914 0.007 0.000 2.304 21 V HA 0.409 4.529 4.120 -0.000 0.000 0.278 21 V C -0.320 175.778 176.094 0.006 0.000 1.018 21 V CA -0.643 61.661 62.300 0.006 0.000 0.814 21 V CB 1.073 32.899 31.823 0.005 0.000 1.021 21 V HN 0.735 nan 8.190 nan 0.000 0.440 22 R N 3.257 123.760 120.500 0.005 0.000 2.248 22 R HA 0.531 4.871 4.340 -0.000 0.000 0.328 22 R C -0.807 175.495 176.300 0.004 0.000 1.067 22 R CA -0.261 55.842 56.100 0.005 0.000 0.924 22 R CB 1.296 31.599 30.300 0.004 0.000 1.013 22 R HN 0.499 nan 8.270 nan 0.000 0.454 23 V N 3.466 123.382 119.914 0.004 0.000 2.384 23 V HA 0.595 4.715 4.120 -0.000 0.000 0.287 23 V C 0.816 176.911 176.094 0.002 0.000 1.020 23 V CA -0.023 62.278 62.300 0.003 0.000 0.850 23 V CB 1.099 32.924 31.823 0.003 0.000 0.987 23 V HN 1.092 nan 8.190 nan 0.000 0.436 24 G N 4.975 113.776 108.800 0.002 0.000 2.632 24 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.224 24 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.224 24 G C -0.580 174.321 174.900 0.001 0.000 1.341 24 G CA -0.374 44.727 45.100 0.001 0.000 0.880 24 G HN 0.672 nan 8.290 nan 0.000 0.566 25 D N -0.122 120.278 120.400 0.001 0.000 2.419 25 D HA 0.341 4.981 4.640 -0.000 0.000 0.236 25 D C 1.034 177.334 176.300 0.001 0.000 1.165 25 D CA -0.083 53.917 54.000 0.000 0.000 0.882 25 D CB 0.751 41.551 40.800 0.000 0.000 1.201 25 D HN 0.733 nan 8.370 nan 0.000 0.443 26 L N 1.973 123.196 121.223 -0.000 0.000 2.540 26 L HA 0.153 4.492 4.340 -0.000 0.000 0.276 26 L C 0.428 177.297 176.870 -0.001 0.000 1.212 26 L CA 0.830 55.669 54.840 -0.000 0.000 0.893 26 L CB 0.037 42.095 42.059 -0.002 0.000 1.138 26 L HN 0.582 nan 8.230 nan 0.000 0.491 27 T N 1.373 115.927 114.554 0.001 0.000 2.838 27 T HA 0.582 4.932 4.350 -0.000 0.000 0.292 27 T C -0.541 174.160 174.700 0.000 0.000 1.113 27 T CA -0.919 61.181 62.100 0.001 0.000 1.008 27 T CB 0.937 69.808 68.868 0.005 0.000 1.259 27 T HN 0.335 nan 8.240 nan 0.000 0.520 28 V N 1.427 121.340 119.914 -0.001 0.000 2.427 28 V HA 0.631 4.751 4.120 -0.000 0.000 0.268 28 V C 0.496 176.593 176.094 0.005 0.000 1.046 28 V CA -0.080 62.217 62.300 -0.004 0.000 0.970 28 V CB -0.223 31.593 31.823 -0.012 0.000 1.001 28 V HN 1.252 nan 8.190 nan 0.000 0.476 29 A N 6.026 128.848 122.820 0.003 0.000 2.475 29 A HA 0.897 5.217 4.320 -0.000 0.000 0.301 29 A C -0.669 176.915 177.584 -0.000 0.000 1.059 29 A CA -0.878 51.164 52.037 0.008 0.000 0.710 29 A CB 1.806 20.814 19.000 0.012 0.000 1.288 29 A HN 0.726 nan 8.150 nan 0.000 0.408 30 K N 0.486 120.885 120.400 -0.002 0.000 2.508 30 K HA 0.613 4.933 4.320 -0.000 0.000 0.260 30 K C -0.374 176.221 176.600 -0.008 0.000 0.949 30 K CA -0.627 55.654 56.287 -0.010 0.000 0.834 30 K CB 2.297 34.783 32.500 -0.024 0.000 1.365 30 K HN 0.886 nan 8.250 nan 0.000 0.437 31 T N -1.602 112.948 114.554 -0.007 0.000 2.868 31 T HA 0.131 4.480 4.350 -0.000 0.000 0.292 31 T C 1.214 175.905 174.700 -0.016 0.000 1.028 31 T CA -0.552 61.545 62.100 -0.005 0.000 1.059 31 T CB 0.860 69.726 68.868 -0.002 0.000 0.991 31 T HN 0.750 nan 8.240 nan 0.000 0.531 32 R N 0.953 121.444 120.500 -0.014 0.000 2.148 32 R HA 0.026 4.366 4.340 -0.000 0.000 0.227 32 R C 2.272 178.560 176.300 -0.020 0.000 1.103 32 R CA 1.257 57.341 56.100 -0.026 0.000 0.983 32 R CB -1.234 29.055 30.300 -0.018 0.000 0.874 32 R HN 0.748 nan 8.270 nan 0.000 0.451 33 G N 1.255 110.049 108.800 -0.011 0.000 2.470 33 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.220 33 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.220 33 G C 1.219 176.114 174.900 -0.009 0.000 1.121 33 G CA 0.210 45.305 45.100 -0.008 0.000 0.766 33 G HN 0.421 nan 8.290 nan 0.000 0.553 34 Q N -0.605 119.188 119.800 -0.012 0.000 2.403 34 Q HA 0.276 4.616 4.340 -0.000 0.000 0.203 34 Q C 0.770 176.762 176.000 -0.014 0.000 0.932 34 Q CA -0.206 55.590 55.803 -0.010 0.000 0.945 34 Q CB 0.231 28.963 28.738 -0.010 0.000 1.045 34 Q HN 0.380 nan 8.270 nan 0.000 0.511 35 L N 2.585 123.795 121.223 -0.022 0.000 2.583 35 L HA 0.128 4.468 4.340 -0.000 0.000 0.239 35 L C 0.354 177.219 176.870 -0.009 0.000 1.347 35 L CA -0.354 54.470 54.840 -0.027 0.000 1.246 35 L CB -0.841 41.186 42.059 -0.053 0.000 1.496 35 L HN 0.103 nan 8.230 nan 0.000 0.413 36 T N -4.137 110.418 114.554 0.001 0.000 2.902 36 T HA 0.219 4.569 4.350 -0.000 0.000 0.280 36 T C -0.074 174.637 174.700 0.018 0.000 0.992 36 T CA -0.942 61.163 62.100 0.007 0.000 1.015 36 T CB 1.896 70.768 68.868 0.006 0.000 1.044 36 T HN 0.172 nan 8.240 nan 0.000 0.520 37 D N 0.624 121.034 120.400 0.016 0.000 2.493 37 D HA 0.328 4.968 4.640 -0.000 0.000 0.240 37 D C 1.240 177.553 176.300 0.023 0.000 1.142 37 D CA 1.366 55.378 54.000 0.019 0.000 0.872 37 D CB -0.062 40.742 40.800 0.006 0.000 1.173 37 D HN 1.110 nan 8.370 nan 0.000 0.467 38 A N 2.204 125.047 122.820 0.040 0.000 3.396 38 A HA -0.156 4.164 4.320 -0.000 0.000 0.267 38 A C 0.904 178.567 177.584 0.132 0.000 1.139 38 A CA 0.979 53.041 52.037 0.042 0.000 1.115 38 A CB -2.330 16.644 19.000 -0.043 0.000 1.133 38 A HN 1.253 nan 8.150 nan 0.000 0.920 39 A N 0.758 123.641 122.820 0.106 0.000 2.524 39 A HA 0.520 4.840 4.320 -0.000 0.000 0.250 39 A C -1.418 176.248 177.584 0.136 0.000 1.078 39 A CA -0.267 51.829 52.037 0.098 0.000 0.761 39 A CB -0.177 18.848 19.000 0.041 0.000 1.012 39 A HN 0.523 nan 8.150 nan 0.000 0.500 40 P HA 0.182 nan 4.420 nan 0.000 0.271 40 P C 0.289 177.525 177.300 -0.107 0.000 1.220 40 P CA 0.072 63.152 63.100 -0.033 0.000 0.768 40 P CB 0.871 32.571 31.700 -0.000 0.000 0.848 41 I N 1.390 121.841 120.570 -0.198 0.000 2.810 41 I HA 0.272 4.442 4.170 -0.000 0.000 0.262 41 I C 1.253 177.281 176.117 -0.148 0.000 1.131 41 I CA 0.878 62.094 61.300 -0.140 0.000 1.453 41 I CB 0.026 37.952 38.000 -0.124 0.000 1.161 41 I HN 0.532 nan 8.210 nan 0.000 0.444 42 G N 0.845 109.512 108.800 -0.221 0.000 2.340 42 G HA2 0.287 4.247 3.960 -0.000 0.000 0.298 42 G HA3 0.287 4.247 3.960 -0.000 0.000 0.298 42 G C -3.192 171.579 174.900 -0.214 0.000 1.498 42 G CA -0.665 44.330 45.100 -0.176 0.000 0.847 42 G HN -0.269 nan 8.290 nan 0.000 0.594 43 P HA 0.593 nan 4.420 nan 0.000 0.284 43 P C -0.694 176.543 177.300 -0.105 0.000 1.258 43 P CA -0.570 62.449 63.100 -0.134 0.000 0.824 43 P CB 2.122 33.770 31.700 -0.087 0.000 1.038 44 V N 2.082 121.938 119.914 -0.096 0.000 2.376 44 V HA 0.267 4.387 4.120 -0.000 0.000 0.287 44 V C 0.723 176.800 176.094 -0.029 0.000 1.015 44 V CA -0.536 61.725 62.300 -0.065 0.000 0.834 44 V CB 1.190 32.963 31.823 -0.083 0.000 1.001 44 V HN 0.720 nan 8.190 nan 0.000 0.428 45 T N 2.466 117.006 114.554 -0.023 0.000 2.907 45 T HA 0.647 4.997 4.350 -0.000 0.000 0.298 45 T C -0.408 174.302 174.700 0.016 0.000 1.017 45 T CA -0.479 61.606 62.100 -0.024 0.000 1.118 45 T CB 1.471 70.319 68.868 -0.033 0.000 0.948 45 T HN 0.346 nan 8.240 nan 0.000 0.531 46 V N 3.666 123.582 119.914 0.003 0.000 2.577 46 V HA 0.457 4.577 4.120 -0.000 0.000 0.303 46 V C -0.819 175.279 176.094 0.008 0.000 1.042 46 V CA -0.805 61.555 62.300 0.099 0.000 0.872 46 V CB 1.841 33.880 31.823 0.361 0.000 0.998 46 V HN 0.899 nan 8.190 nan 0.000 0.423 47 Q N 3.254 123.091 119.800 0.062 0.000 2.337 47 Q HA 0.644 4.984 4.340 -0.000 0.000 0.264 47 Q C -0.404 175.653 176.000 0.095 0.000 1.007 47 Q CA -0.190 55.631 55.803 0.030 0.000 0.727 47 Q CB 2.409 31.148 28.738 0.001 0.000 1.256 47 Q HN 0.898 nan 8.270 nan 0.000 0.467 48 A N 3.053 125.952 122.820 0.131 0.000 2.304 48 A HA 0.828 5.148 4.320 -0.000 0.000 0.301 48 A C -0.711 176.928 177.584 0.093 0.000 1.132 48 A CA -0.294 51.832 52.037 0.150 0.000 0.819 48 A CB 0.619 19.750 19.000 0.219 0.000 1.094 48 A HN 0.564 nan 8.150 nan 0.000 0.492 49 L N 0.657 121.926 121.223 0.077 0.000 2.455 49 L HA 0.657 4.997 4.340 -0.000 0.000 0.264 49 L C 0.908 177.798 176.870 0.033 0.000 0.968 49 L CA 0.659 55.527 54.840 0.047 0.000 0.827 49 L CB 2.100 44.181 42.059 0.037 0.000 1.317 49 L HN 1.371 nan 8.230 nan 0.000 0.407 50 G N 1.160 109.969 108.800 0.015 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 0.367 175.245 174.900 -0.038 0.000 1.008 50 G CA 0.306 45.400 45.100 -0.010 0.000 0.724 50 G HN 0.671 nan 8.290 nan 0.000 0.514 51 C N 0.563 119.851 119.300 -0.019 0.000 2.647 51 C HA 0.305 4.765 4.460 -0.000 0.000 0.296 51 C C 1.784 176.751 174.990 -0.039 0.000 1.403 51 C CA -0.280 58.710 59.018 -0.048 0.000 1.781 51 C CB -0.437 27.308 27.740 0.009 0.000 2.464 51 C HN 0.472 nan 8.230 nan 0.000 0.559 52 D N 2.174 122.554 120.400 -0.033 0.000 2.228 52 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 52 D C 1.778 178.053 176.300 -0.041 0.000 0.988 52 D CA 1.546 55.532 54.000 -0.024 0.000 0.864 52 D CB 0.085 40.873 40.800 -0.020 0.000 0.928 52 D HN 0.582 nan 8.370 nan 0.000 0.469 53 A N -0.247 122.531 122.820 -0.071 0.000 2.564 53 A HA 0.228 4.547 4.320 -0.000 0.000 0.279 53 A C 0.302 177.821 177.584 -0.109 0.000 1.232 53 A CA -0.270 51.720 52.037 -0.079 0.000 0.950 53 A CB 0.534 19.486 19.000 -0.080 0.000 1.138 53 A HN -0.135 nan 8.150 nan 0.000 0.526 54 R N -0.192 120.237 120.500 -0.119 0.000 2.837 54 R HA 0.450 4.790 4.340 -0.000 0.000 0.271 54 R C -1.122 175.156 176.300 -0.036 0.000 0.993 54 R CA -0.568 55.453 56.100 -0.130 0.000 0.931 54 R CB 0.633 30.724 30.300 -0.349 0.000 1.206 54 R HN 0.372 nan 8.270 nan 0.000 0.474 55 Q N 0.941 120.764 119.800 0.038 0.000 2.337 55 Q HA 0.285 4.625 4.340 -0.000 0.000 0.255 55 Q C -0.111 175.956 176.000 0.112 0.000 0.997 55 Q CA -0.478 55.346 55.803 0.034 0.000 0.925 55 Q CB 1.544 30.333 28.738 0.085 0.000 1.212 55 Q HN 0.218 nan 8.270 nan 0.000 0.436 56 V N 2.232 122.167 119.914 0.035 0.000 2.788 56 V HA 0.233 4.353 4.120 -0.000 0.000 0.307 56 V C 0.217 176.443 176.094 0.220 0.000 1.069 56 V CA 0.535 62.932 62.300 0.162 0.000 1.173 56 V CB 0.649 32.584 31.823 0.186 0.000 0.925 56 V HN 0.873 nan 8.190 nan 0.000 0.492 57 A N 5.974 129.057 122.820 0.439 0.000 2.587 57 A HA 0.853 5.173 4.320 -0.000 0.000 0.293 57 A C -1.579 176.365 177.584 0.599 0.000 1.087 57 A CA -0.638 51.741 52.037 0.571 0.000 0.692 57 A CB 1.631 21.059 19.000 0.713 0.000 1.291 57 A HN 0.563 nan 8.150 nan 0.000 0.407 58 L N 1.127 122.615 121.223 0.440 0.000 2.385 58 L HA 0.589 4.929 4.340 -0.000 0.000 0.273 58 L C -0.189 176.625 176.870 -0.093 0.000 0.990 58 L CA -0.413 54.557 54.840 0.218 0.000 0.821 58 L CB 1.544 43.709 42.059 0.178 0.000 1.279 58 L HN 0.936 nan 8.230 nan 0.000 0.412 59 K N 2.006 122.176 120.400 -0.384 0.000 2.274 59 K HA 0.746 5.066 4.320 -0.000 0.000 0.262 59 K C -0.378 176.115 176.600 -0.179 0.000 0.961 59 K CA -0.396 55.574 56.287 -0.528 0.000 0.833 59 K CB 1.952 33.742 32.500 -1.182 0.000 1.102 59 K HN 0.758 nan 8.250 nan 0.000 0.436 60 A N 3.709 126.498 122.820 -0.053 0.000 2.371 60 A HA 0.188 4.508 4.320 -0.000 0.000 0.257 60 A C -0.557 177.146 177.584 0.200 0.000 1.089 60 A CA -0.413 51.688 52.037 0.107 0.000 0.794 60 A CB 0.250 19.443 19.000 0.321 0.000 1.029 60 A HN 0.866 nan 8.150 nan 0.000 0.488 61 D N 0.917 121.415 120.400 0.163 0.000 2.419 61 D HA 0.151 4.791 4.640 -0.000 0.000 0.236 61 D C 1.511 177.940 176.300 0.215 0.000 1.165 61 D CA 0.923 55.018 54.000 0.159 0.000 0.882 61 D CB 0.625 41.475 40.800 0.084 0.000 1.201 61 D HN 0.556 nan 8.370 nan 0.000 0.443 62 T N 0.624 115.256 114.554 0.130 0.000 2.721 62 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 62 T C 0.885 175.395 174.700 -0.315 0.000 1.038 62 T CA 1.216 63.236 62.100 -0.133 0.000 1.145 62 T CB -0.105 68.718 68.868 -0.076 0.000 0.858 62 T HN 0.403 nan 8.240 nan 0.000 0.459 63 D N 0.806 121.145 120.400 -0.101 0.000 2.363 63 D HA 0.046 4.686 4.640 -0.000 0.000 0.226 63 D C 1.106 177.414 176.300 0.014 0.000 1.020 63 D CA 0.459 54.441 54.000 -0.030 0.000 0.892 63 D CB -0.332 40.481 40.800 0.022 0.000 0.900 63 D HN 0.494 nan 8.370 nan 0.000 0.531 64 N N -0.733 117.877 118.700 -0.150 0.000 2.187 64 N HA 0.136 4.876 4.740 -0.000 0.000 0.212 64 N C -0.470 174.494 175.510 -0.909 0.000 1.152 64 N CA -0.272 52.558 53.050 -0.366 0.000 0.872 64 N CB 0.646 39.106 38.487 -0.046 0.000 1.025 64 N HN 0.077 nan 8.380 nan 0.000 0.514 65 F N -1.147 118.297 119.950 -0.843 0.000 2.668 65 F HA 0.681 5.207 4.527 -0.000 0.000 0.309 65 F C -1.388 174.300 175.800 -0.188 0.000 1.117 65 F CA -0.890 56.662 58.000 -0.746 0.000 0.951 65 F CB 1.540 40.203 39.000 -0.561 0.000 1.323 65 F HN -0.272 nan 8.300 nan 0.000 0.451 66 E N 0.909 121.195 120.200 0.143 0.000 2.393 66 E HA 0.117 4.467 4.350 -0.000 0.000 0.282 66 E C -1.608 175.115 176.600 0.205 0.000 1.096 66 E CA -0.808 55.709 56.400 0.194 0.000 0.866 66 E CB 1.648 31.502 29.700 0.255 0.000 1.232 66 E HN 0.867 nan 8.360 nan 0.000 0.431 67 Q N 1.034 120.919 119.800 0.141 0.000 2.435 67 Q HA -0.292 4.048 4.340 -0.000 0.000 0.312 67 Q C 0.314 176.352 176.000 0.063 0.000 1.333 67 Q CA 1.523 57.384 55.803 0.096 0.000 0.883 67 Q CB -1.892 26.902 28.738 0.093 0.000 1.170 67 Q HN 1.148 nan 8.270 nan 0.000 0.443 68 G N 0.161 108.975 108.800 0.022 0.000 2.203 68 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.263 68 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.263 68 G C -0.127 174.722 174.900 -0.085 0.000 1.012 68 G CA 0.991 46.058 45.100 -0.055 0.000 0.749 68 G HN 0.491 nan 8.290 nan 0.000 0.512 69 K N -1.050 119.322 120.400 -0.047 0.000 2.318 69 K HA 0.717 5.037 4.320 -0.000 0.000 0.249 69 K C -0.674 175.881 176.600 -0.075 0.000 0.942 69 K CA -0.838 55.496 56.287 0.078 0.000 0.808 69 K CB 1.469 34.167 32.500 0.331 0.000 1.189 69 K HN 0.046 nan 8.250 nan 0.000 0.428 70 F N 2.069 122.107 119.950 0.147 0.000 2.507 70 F HA 0.594 5.121 4.527 -0.000 0.000 0.327 70 F C -0.326 175.498 175.800 0.040 0.000 1.068 70 F CA -0.697 57.249 58.000 -0.090 0.000 0.965 70 F CB 1.170 40.106 39.000 -0.106 0.000 1.192 70 F HN 0.407 nan 8.300 nan 0.000 0.476 71 F N 0.088 120.167 119.950 0.216 0.000 2.688 71 F HA 0.627 5.154 4.527 -0.000 0.000 0.308 71 F C -1.868 173.946 175.800 0.024 0.000 1.117 71 F CA -1.495 56.509 58.000 0.006 0.000 0.976 71 F CB 0.229 39.031 39.000 -0.330 0.000 1.291 71 F HN 0.141 nan 8.300 nan 0.000 0.439 72 L N 2.787 124.146 121.223 0.226 0.000 2.452 72 L HA 0.519 4.859 4.340 -0.000 0.000 0.267 72 L C -0.319 176.758 176.870 0.344 0.000 1.188 72 L CA -0.053 54.917 54.840 0.218 0.000 0.821 72 L CB 0.834 43.005 42.059 0.186 0.000 1.102 72 L HN 0.696 nan 8.230 nan 0.000 0.470 73 I N 0.272 121.008 120.570 0.278 0.000 2.608 73 I HA 0.422 4.592 4.170 -0.000 0.000 0.295 73 I C -0.036 176.061 176.117 -0.033 0.000 1.049 73 I CA -0.207 61.207 61.300 0.191 0.000 1.063 73 I CB 1.980 40.083 38.000 0.172 0.000 1.248 73 I HN 0.702 nan 8.210 nan 0.000 0.424 74 S N 3.866 119.395 115.700 -0.284 0.000 2.589 74 S HA 0.160 4.630 4.470 -0.000 0.000 0.265 74 S C 0.654 175.077 174.600 -0.296 0.000 1.342 74 S CA -0.325 57.491 58.200 -0.640 0.000 1.005 74 S CB 0.556 63.358 63.200 -0.664 0.000 0.909 74 S HN 0.632 nan 8.310 nan 0.000 0.555 75 D N 1.529 121.766 120.400 -0.272 0.000 2.182 75 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 75 D C 1.564 177.798 176.300 -0.109 0.000 0.986 75 D CA 1.614 55.527 54.000 -0.145 0.000 0.847 75 D CB -0.467 40.261 40.800 -0.119 0.000 0.942 75 D HN 0.824 nan 8.370 nan 0.000 0.467 76 N N -0.053 118.573 118.700 -0.124 0.000 2.398 76 N HA -0.090 4.650 4.740 -0.000 0.000 0.188 76 N C 0.346 175.814 175.510 -0.070 0.000 1.122 76 N CA 0.418 53.418 53.050 -0.084 0.000 0.866 76 N CB -0.157 38.284 38.487 -0.077 0.000 0.970 76 N HN -0.067 nan 8.380 nan 0.000 0.462 77 N N -0.719 117.934 118.700 -0.078 0.000 2.909 77 N HA -0.219 4.521 4.740 -0.000 0.000 0.242 77 N C 0.677 176.155 175.510 -0.053 0.000 0.975 77 N CA 1.210 54.231 53.050 -0.049 0.000 0.921 77 N CB -1.170 37.299 38.487 -0.030 0.000 1.112 77 N HN 0.534 nan 8.380 nan 0.000 0.581 78 R N -0.309 120.149 120.500 -0.070 0.000 2.105 78 R HA 0.132 4.472 4.340 -0.000 0.000 0.214 78 R C -0.641 175.618 176.300 -0.067 0.000 1.091 78 R CA 0.874 56.936 56.100 -0.063 0.000 1.007 78 R CB 0.246 30.514 30.300 -0.053 0.000 0.912 78 R HN 0.205 nan 8.270 nan 0.000 0.450 79 D N 1.238 121.604 120.400 -0.056 0.000 2.193 79 D HA 0.185 4.825 4.640 -0.000 0.000 0.244 79 D C -0.822 175.522 176.300 0.074 0.000 1.064 79 D CA -0.116 53.895 54.000 0.018 0.000 0.845 79 D CB 2.012 42.884 40.800 0.119 0.000 1.148 79 D HN -0.012 nan 8.370 nan 0.000 0.464 80 K N 1.050 121.402 120.400 -0.081 0.000 2.138 80 K HA 0.496 4.816 4.320 -0.000 0.000 0.263 80 K C -0.728 175.749 176.600 -0.204 0.000 0.965 80 K CA -0.951 55.168 56.287 -0.280 0.000 0.868 80 K CB 1.852 33.799 32.500 -0.922 0.000 1.083 80 K HN 0.128 nan 8.250 nan 0.000 0.443 81 L N 3.808 124.943 121.223 -0.147 0.000 2.388 81 L HA 0.327 4.666 4.340 -0.000 0.000 0.267 81 L C -1.529 175.317 176.870 -0.040 0.000 0.995 81 L CA -0.420 54.333 54.840 -0.145 0.000 0.864 81 L CB 0.284 42.192 42.059 -0.252 0.000 1.216 81 L HN 0.468 nan 8.230 nan 0.000 0.430 82 Y N 4.001 124.368 120.300 0.111 0.000 2.511 82 Y HA 0.443 4.993 4.550 -0.000 0.000 0.332 82 Y C 0.761 176.737 175.900 0.128 0.000 1.177 82 Y CA 0.453 58.663 58.100 0.184 0.000 1.422 82 Y CB 0.863 39.403 38.460 0.133 0.000 1.271 82 Y HN 0.511 nan 8.280 nan 0.000 0.550 83 V N 0.183 120.275 119.914 0.298 0.000 3.130 83 V HA 0.613 4.733 4.120 -0.000 0.000 0.310 83 V C -0.970 175.218 176.094 0.156 0.000 1.158 83 V CA -1.222 61.179 62.300 0.168 0.000 1.029 83 V CB 2.339 34.203 31.823 0.067 0.000 1.057 83 V HN 0.675 nan 8.190 nan 0.000 0.436 84 N N 1.343 120.108 118.700 0.109 0.000 2.405 84 N HA 0.670 5.410 4.740 -0.000 0.000 0.299 84 N C -1.118 174.371 175.510 -0.034 0.000 1.075 84 N CA -0.328 52.759 53.050 0.061 0.000 0.884 84 N CB 2.090 40.619 38.487 0.070 0.000 1.194 84 N HN 0.769 nan 8.380 nan 0.000 0.491 85 I N 1.680 122.096 120.570 -0.256 0.000 2.362 85 I HA 0.395 4.565 4.170 -0.000 0.000 0.289 85 I C 0.144 175.937 176.117 -0.540 0.000 0.994 85 I CA -0.529 60.440 61.300 -0.551 0.000 1.158 85 I CB 1.460 38.798 38.000 -1.103 0.000 1.315 85 I HN 0.218 nan 8.210 nan 0.000 0.451 86 R N 8.552 128.893 120.500 -0.266 0.000 2.548 86 R HA 0.480 4.820 4.340 -0.000 0.000 0.280 86 R C -2.924 173.338 176.300 -0.064 0.000 1.061 86 R CA -1.493 54.539 56.100 -0.113 0.000 0.915 86 R CB 2.709 33.012 30.300 0.004 0.000 1.210 86 R HN 0.211 nan 8.270 nan 0.000 0.442 87 P HA 0.026 nan 4.420 nan 0.000 0.275 87 P C 0.522 177.901 177.300 0.132 0.000 1.227 87 P CA -0.080 63.036 63.100 0.027 0.000 0.781 87 P CB 1.383 33.068 31.700 -0.025 0.000 0.906 88 T N -1.411 113.247 114.554 0.174 0.000 2.962 88 T HA -0.168 4.182 4.350 -0.000 0.000 0.270 88 T C 0.914 175.703 174.700 0.149 0.000 1.088 88 T CA 1.356 63.542 62.100 0.144 0.000 1.127 88 T CB -0.815 68.121 68.868 0.114 0.000 0.883 88 T HN 0.427 nan 8.240 nan 0.000 0.493 89 D N 1.077 121.611 120.400 0.224 0.000 2.339 89 D HA 0.030 4.670 4.640 -0.000 0.000 0.217 89 D C 0.409 176.824 176.300 0.191 0.000 1.050 89 D CA -0.176 53.954 54.000 0.217 0.000 0.856 89 D CB -1.388 39.592 40.800 0.301 0.000 0.922 89 D HN 0.612 nan 8.370 nan 0.000 0.518 90 N N -0.251 118.548 118.700 0.166 0.000 2.708 90 N HA -0.240 4.500 4.740 -0.000 0.000 0.251 90 N C -0.446 175.155 175.510 0.151 0.000 1.123 90 N CA 0.724 53.850 53.050 0.128 0.000 0.739 90 N CB -1.521 37.015 38.487 0.082 0.000 1.113 90 N HN 0.438 nan 8.380 nan 0.000 0.561 91 S N -0.534 115.298 115.700 0.221 0.000 2.580 91 S HA 0.428 4.898 4.470 -0.000 0.000 0.261 91 S C 0.657 175.373 174.600 0.194 0.000 1.366 91 S CA -0.363 57.943 58.200 0.177 0.000 0.996 91 S CB 1.138 64.444 63.200 0.177 0.000 0.902 91 S HN 0.423 nan 8.310 nan 0.000 0.566 92 A N 1.136 123.967 122.820 0.019 0.000 2.289 92 A HA 0.593 4.913 4.320 -0.000 0.000 0.298 92 A C -0.848 176.599 177.584 -0.227 0.000 1.208 92 A CA -0.712 51.306 52.037 -0.032 0.000 0.845 92 A CB -0.291 18.652 19.000 -0.094 0.000 1.125 92 A HN 0.721 nan 8.150 nan 0.000 0.517 93 W N 0.228 121.284 121.300 -0.407 0.000 2.975 93 W HA 0.669 5.329 4.660 -0.000 0.000 0.342 93 W C -0.136 175.950 176.519 -0.721 0.000 1.168 93 W CA -0.174 56.737 57.345 -0.724 0.000 1.141 93 W CB 1.888 30.622 29.460 -1.211 0.000 1.445 93 W HN 0.551 nan 8.180 nan 0.000 0.560 94 T N 0.919 114.980 114.554 -0.821 0.000 2.893 94 T HA 0.572 4.922 4.350 -0.000 0.000 0.291 94 T C -0.815 173.429 174.700 -0.760 0.000 1.028 94 T CA -0.614 61.005 62.100 -0.801 0.000 0.995 94 T CB 1.623 69.838 68.868 -1.087 0.000 1.051 94 T HN 0.170 nan 8.240 nan 0.000 0.470 95 T N 2.779 117.160 114.554 -0.289 0.000 2.771 95 T HA 0.520 4.870 4.350 -0.000 0.000 0.281 95 T C -0.938 173.708 174.700 -0.091 0.000 0.982 95 T CA -0.559 61.529 62.100 -0.020 0.000 0.978 95 T CB 0.839 69.842 68.868 0.225 0.000 0.930 95 T HN 0.521 nan 8.240 nan 0.000 0.447 96 D N 3.215 123.580 120.400 -0.057 0.000 2.386 96 D HA 0.182 4.822 4.640 -0.000 0.000 0.247 96 D C -0.074 176.216 176.300 -0.017 0.000 1.336 96 D CA -0.487 53.510 54.000 -0.004 0.000 0.976 96 D CB 0.335 41.168 40.800 0.056 0.000 1.257 96 D HN 0.482 nan 8.370 nan 0.000 0.570 97 N N 3.162 121.821 118.700 -0.069 0.000 2.667 97 N HA -0.221 4.519 4.740 -0.000 0.000 0.263 97 N C 0.942 176.094 175.510 -0.597 0.000 1.038 97 N CA 2.133 55.108 53.050 -0.123 0.000 0.749 97 N CB -0.991 37.532 38.487 0.061 0.000 0.892 97 N HN 0.864 nan 8.380 nan 0.000 0.546 98 G N -2.163 106.050 108.800 -0.978 0.000 2.176 98 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.253 98 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.253 98 G C 0.002 174.624 174.900 -0.463 0.000 0.979 98 G CA 0.243 44.373 45.100 -1.617 0.000 0.641 98 G HN 0.814 nan 8.290 nan 0.000 0.530 99 V N 0.743 120.553 119.914 -0.174 0.000 2.435 99 V HA 0.703 4.823 4.120 -0.000 0.000 0.290 99 V C -0.459 175.775 176.094 0.234 0.000 1.030 99 V CA -0.771 61.543 62.300 0.024 0.000 0.881 99 V CB 1.687 33.581 31.823 0.119 0.000 0.983 99 V HN 0.332 nan 8.190 nan 0.000 0.445 100 F N 7.520 127.519 119.950 0.081 0.000 2.347 100 F HA 0.666 5.192 4.527 -0.000 0.000 0.366 100 F C -0.492 175.474 175.800 0.276 0.000 1.107 100 F CA -1.032 57.009 58.000 0.067 0.000 1.058 100 F CB 0.668 39.597 39.000 -0.118 0.000 1.236 100 F HN 0.569 nan 8.300 nan 0.000 0.456 101 Y N 2.905 123.081 120.300 -0.207 0.000 2.524 101 Y HA 0.601 5.150 4.550 -0.000 0.000 0.344 101 Y C -0.834 174.676 175.900 -0.649 0.000 1.012 101 Y CA -1.645 56.303 58.100 -0.253 0.000 1.068 101 Y CB 0.956 39.215 38.460 -0.335 0.000 1.249 101 Y HN 0.457 nan 8.280 nan 0.000 0.468 102 K N 1.754 121.606 120.400 -0.913 0.000 2.249 102 K HA 0.184 4.504 4.320 -0.000 0.000 0.280 102 K C 0.120 176.328 176.600 -0.654 0.000 1.033 102 K CA -0.342 55.038 56.287 -1.512 0.000 0.946 102 K CB 0.621 32.051 32.500 -1.783 0.000 1.005 102 K HN 0.859 nan 8.250 nan 0.000 0.469 103 N N 1.684 120.015 118.700 -0.616 0.000 2.309 103 N HA -0.120 4.620 4.740 -0.000 0.000 0.182 103 N C -0.331 175.060 175.510 -0.198 0.000 1.018 103 N CA 0.958 53.830 53.050 -0.297 0.000 0.876 103 N CB -0.033 38.298 38.487 -0.260 0.000 0.972 103 N HN 0.553 nan 8.380 nan 0.000 0.434 104 D N -0.636 119.603 120.400 -0.269 0.000 2.299 104 D HA 0.247 4.887 4.640 -0.000 0.000 0.243 104 D C -0.183 176.024 176.300 -0.154 0.000 0.982 104 D CA -0.734 53.166 54.000 -0.168 0.000 0.924 104 D CB 1.941 42.651 40.800 -0.151 0.000 1.238 104 D HN -0.117 nan 8.370 nan 0.000 0.484 105 V N -0.598 119.266 119.914 -0.084 0.000 3.264 105 V HA 0.940 5.060 4.120 -0.000 0.000 0.304 105 V C 0.627 176.692 176.094 -0.047 0.000 1.086 105 V CA 0.077 62.341 62.300 -0.060 0.000 1.090 105 V CB 0.552 32.350 31.823 -0.042 0.000 1.112 105 V HN 0.834 nan 8.190 nan 0.000 0.472 106 G N 0.967 109.757 108.800 -0.018 0.000 2.316 106 G HA2 0.173 4.133 3.960 -0.000 0.000 0.468 106 G HA3 0.173 4.133 3.960 -0.000 0.000 0.468 106 G C -0.583 174.365 174.900 0.081 0.000 1.523 106 G CA -0.338 44.779 45.100 0.029 0.000 0.972 106 G HN 1.153 nan 8.290 nan 0.000 0.667 107 S N 0.868 116.626 115.700 0.096 0.000 4.087 107 S HA 0.263 4.733 4.470 -0.000 0.000 0.213 107 S C 0.070 174.792 174.600 0.204 0.000 1.415 107 S CA -0.303 57.974 58.200 0.127 0.000 0.893 107 S CB -0.282 62.962 63.200 0.073 0.000 1.529 107 S HN 0.573 nan 8.310 nan 0.000 0.457 108 W N 2.504 123.834 121.300 0.051 0.000 2.158 108 W HA 0.492 5.152 4.660 -0.000 0.000 0.339 108 W C 0.438 177.025 176.519 0.113 0.000 1.294 108 W CA 0.044 57.441 57.345 0.087 0.000 1.231 108 W CB 0.451 29.984 29.460 0.122 0.000 1.143 108 W HN 0.425 nan 8.180 nan 0.000 0.571 109 G N 2.433 110.932 108.800 -0.502 0.000 2.566 109 G HA2 0.702 4.662 3.960 -0.000 0.000 0.311 109 G HA3 0.702 4.662 3.960 -0.000 0.000 0.311 109 G C -0.894 173.194 174.900 -1.353 0.000 1.322 109 G CA -0.132 44.586 45.100 -0.638 0.000 0.969 109 G HN 1.053 nan 8.290 nan 0.000 0.490 110 G N -0.018 108.023 108.800 -1.265 0.000 2.340 110 G HA2 0.460 4.420 3.960 -0.000 0.000 0.299 110 G HA3 0.460 4.420 3.960 -0.000 0.000 0.299 110 G C -1.868 172.752 174.900 -0.466 0.000 1.291 110 G CA -0.720 43.724 45.100 -1.095 0.000 0.841 110 G HN 0.580 nan 8.290 nan 0.000 0.500 111 I N 1.018 121.508 120.570 -0.133 0.000 2.433 111 I HA 0.450 4.620 4.170 -0.000 0.000 0.292 111 I C -0.454 175.732 176.117 0.116 0.000 1.001 111 I CA -0.992 60.305 61.300 -0.005 0.000 1.119 111 I CB 1.494 39.486 38.000 -0.012 0.000 1.289 111 I HN 0.256 nan 8.210 nan 0.000 0.438 112 I N 5.099 125.700 120.570 0.051 0.000 2.330 112 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 112 I C 0.815 176.855 176.117 -0.128 0.000 1.001 112 I CA -0.190 61.081 61.300 -0.048 0.000 1.193 112 I CB 1.236 39.154 38.000 -0.137 0.000 1.345 112 I HN 0.570 nan 8.210 nan 0.000 0.461 113 G N 7.412 116.149 108.800 -0.106 0.000 2.372 113 G HA2 0.532 4.492 3.960 -0.000 0.000 0.283 113 G HA3 0.532 4.492 3.960 -0.000 0.000 0.283 113 G C -0.284 174.325 174.900 -0.484 0.000 1.177 113 G CA -0.374 44.553 45.100 -0.289 0.000 0.842 113 G HN 0.404 nan 8.290 nan 0.000 0.503 114 I N 1.998 122.167 120.570 -0.668 0.000 2.362 114 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 114 I C -0.914 174.807 176.117 -0.659 0.000 0.994 114 I CA -0.950 60.056 61.300 -0.490 0.000 1.158 114 I CB 0.830 38.648 38.000 -0.303 0.000 1.315 114 I HN 0.382 nan 8.210 nan 0.000 0.451 115 Y N 4.071 124.319 120.300 -0.086 0.000 2.536 115 Y HA 0.453 5.003 4.550 -0.000 0.000 0.347 115 Y C 0.295 176.178 175.900 -0.028 0.000 1.000 115 Y CA -1.190 56.879 58.100 -0.052 0.000 1.051 115 Y CB 1.639 40.070 38.460 -0.049 0.000 1.259 115 Y HN 0.164 nan 8.280 nan 0.000 0.468 116 V N 2.025 122.018 119.914 0.132 0.000 2.529 116 V HA -0.037 4.083 4.120 -0.000 0.000 0.292 116 V C -0.192 175.965 176.094 0.106 0.000 1.028 116 V CA 0.227 62.580 62.300 0.088 0.000 1.074 116 V CB 0.506 32.357 31.823 0.048 0.000 0.958 116 V HN 0.692 nan 8.190 nan 0.000 0.481 117 D N 4.343 124.814 120.400 0.119 0.000 2.485 117 D HA 0.530 5.170 4.640 -0.000 0.000 0.221 117 D C 0.269 176.617 176.300 0.080 0.000 1.112 117 D CA 1.027 55.089 54.000 0.104 0.000 0.911 117 D CB 0.316 41.199 40.800 0.137 0.000 1.019 117 D HN 1.000 nan 8.370 nan 0.000 0.516 118 G N 2.527 111.354 108.800 0.045 0.000 2.663 118 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.686 118 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.686 118 G C -0.658 174.259 174.900 0.028 0.000 1.246 118 G CA -1.039 44.075 45.100 0.024 0.000 0.795 118 G HN 0.414 nan 8.290 nan 0.000 0.627 119 Q N 0.303 120.111 119.800 0.014 0.000 2.244 119 Q HA 0.330 4.670 4.340 -0.000 0.000 0.278 119 Q C 0.889 176.899 176.000 0.016 0.000 1.093 119 Q CA 0.821 56.630 55.803 0.011 0.000 0.916 119 Q CB 0.573 29.313 28.738 0.003 0.000 1.159 119 Q HN 0.598 nan 8.270 nan 0.000 0.384 120 Q N 0.909 120.716 119.800 0.012 0.000 2.215 120 Q HA 0.099 4.439 4.340 -0.000 0.000 0.337 120 Q C 0.415 176.407 176.000 -0.014 0.000 0.887 120 Q CA 0.037 55.845 55.803 0.008 0.000 1.134 120 Q CB 0.616 29.365 28.738 0.018 0.000 1.303 120 Q HN 0.718 nan 8.270 nan 0.000 0.421 121 T N -3.066 111.483 114.554 -0.009 0.000 3.163 121 T HA 0.024 4.374 4.350 -0.000 0.000 0.260 121 T C 0.976 175.671 174.700 -0.009 0.000 1.156 121 T CA 0.536 62.629 62.100 -0.012 0.000 1.072 121 T CB 0.005 68.869 68.868 -0.007 0.000 0.937 121 T HN 0.092 nan 8.240 nan 0.000 0.528 122 N N 1.099 119.796 118.700 -0.005 0.000 2.235 122 N HA 0.114 4.854 4.740 -0.000 0.000 0.209 122 N C -0.289 175.223 175.510 0.003 0.000 1.122 122 N CA 0.037 53.088 53.050 0.001 0.000 0.845 122 N CB 0.505 38.996 38.487 0.006 0.000 1.004 122 N HN 0.376 nan 8.380 nan 0.000 0.499 123 T N 3.274 117.818 114.554 -0.017 0.000 2.867 123 T HA 0.113 4.463 4.350 -0.000 0.000 0.297 123 T C -2.378 172.337 174.700 0.025 0.000 0.989 123 T CA -0.558 61.526 62.100 -0.027 0.000 1.159 123 T CB 0.844 69.624 68.868 -0.148 0.000 0.928 123 T HN 0.067 nan 8.240 nan 0.000 0.538 124 P HA 0.221 nan 4.420 nan 0.000 0.268 124 P C -2.452 174.952 177.300 0.173 0.000 1.204 124 P CA -1.390 61.776 63.100 0.109 0.000 0.768 124 P CB -0.292 31.474 31.700 0.111 0.000 0.842 125 P HA 0.333 nan 4.420 nan 0.000 0.269 125 P C 0.271 177.663 177.300 0.154 0.000 1.209 125 P CA 0.667 63.846 63.100 0.131 0.000 0.776 125 P CB 0.427 32.168 31.700 0.067 0.000 0.876 126 G N 1.429 110.345 108.800 0.193 0.000 2.324 126 G HA2 0.125 4.085 3.960 -0.000 0.000 0.293 126 G HA3 0.125 4.085 3.960 -0.000 0.000 0.293 126 G C -1.878 173.067 174.900 0.074 0.000 1.297 126 G CA -0.726 44.401 45.100 0.044 0.000 0.853 126 G HN 0.410 nan 8.290 nan 0.000 0.535 127 N N 0.043 118.674 118.700 -0.115 0.000 2.408 127 N HA 0.561 5.301 4.740 -0.000 0.000 0.280 127 N C -1.526 173.856 175.510 -0.213 0.000 1.002 127 N CA -0.063 52.963 53.050 -0.039 0.000 0.907 127 N CB 1.753 40.214 38.487 -0.043 0.000 1.161 127 N HN 0.416 nan 8.380 nan 0.000 0.488 128 Y N 0.100 120.398 120.300 -0.004 0.000 2.429 128 Y HA 0.425 4.975 4.550 -0.000 0.000 0.342 128 Y C 0.399 176.299 175.900 0.000 0.000 1.004 128 Y CA -0.490 57.609 58.100 -0.000 0.000 1.075 128 Y CB 2.216 40.675 38.460 -0.001 0.000 1.214 128 Y HN 0.261 nan 8.280 nan 0.000 0.455 129 T N 3.870 118.503 114.554 0.131 0.000 2.912 129 T HA 0.521 4.871 4.350 -0.000 0.000 0.299 129 T C -1.883 172.860 174.700 0.073 0.000 1.052 129 T CA -0.625 61.520 62.100 0.074 0.000 0.996 129 T CB 1.704 70.592 68.868 0.032 0.000 1.070 129 T HN 0.385 nan 8.240 nan 0.000 0.465 130 L N 2.521 123.767 121.223 0.038 0.000 2.376 130 L HA 0.704 5.044 4.340 -0.000 0.000 0.275 130 L C -0.787 176.082 176.870 -0.002 0.000 0.987 130 L CA 0.025 54.874 54.840 0.014 0.000 0.828 130 L CB 1.753 43.800 42.059 -0.020 0.000 1.249 130 L HN 0.669 nan 8.230 nan 0.000 0.409 131 T N 6.391 120.951 114.554 0.010 0.000 2.779 131 T HA 0.676 5.026 4.350 -0.000 0.000 0.280 131 T C -0.532 174.173 174.700 0.009 0.000 0.987 131 T CA -0.260 61.848 62.100 0.014 0.000 0.966 131 T CB 0.964 69.850 68.868 0.031 0.000 0.933 131 T HN 0.462 nan 8.240 nan 0.000 0.442 132 L N 2.903 124.126 121.223 0.000 0.000 2.381 132 L HA 0.513 4.853 4.340 -0.000 0.000 0.274 132 L C 0.009 176.908 176.870 0.048 0.000 0.988 132 L CA -0.783 54.055 54.840 -0.005 0.000 0.824 132 L CB 2.166 44.195 42.059 -0.050 0.000 1.263 132 L HN 0.570 nan 8.230 nan 0.000 0.410 133 T N 1.424 116.023 114.554 0.074 0.000 2.824 133 T HA 0.476 4.826 4.350 -0.000 0.000 0.280 133 T C 0.381 175.250 174.700 0.283 0.000 0.995 133 T CA -0.505 61.693 62.100 0.163 0.000 1.009 133 T CB 1.708 70.692 68.868 0.193 0.000 0.955 133 T HN 0.688 nan 8.240 nan 0.000 0.452 134 G N 0.849 109.818 108.800 0.282 0.000 2.467 134 G HA2 0.613 4.573 3.960 -0.000 0.000 0.257 134 G HA3 0.613 4.573 3.960 -0.000 0.000 0.257 134 G C 0.162 175.296 174.900 0.390 0.000 1.227 134 G CA -0.017 45.288 45.100 0.342 0.000 0.835 134 G HN 1.010 nan 8.290 nan 0.000 0.556 135 G N -0.228 108.815 108.800 0.405 0.000 2.450 135 G HA2 0.621 4.581 3.960 -0.000 0.000 0.273 135 G HA3 0.621 4.581 3.960 -0.000 0.000 0.273 135 G C -1.544 173.460 174.900 0.174 0.000 1.221 135 G CA -0.133 44.981 45.100 0.022 0.000 0.900 135 G HN 1.385 nan 8.290 nan 0.000 0.483 136 Y N -2.276 117.936 120.300 -0.147 0.000 2.588 136 Y HA 0.760 5.310 4.550 -0.000 0.000 0.343 136 Y C -1.111 174.836 175.900 0.078 0.000 1.065 136 Y CA -2.158 55.968 58.100 0.044 0.000 1.038 136 Y CB 1.721 40.181 38.460 0.001 0.000 1.297 136 Y HN 0.694 nan 8.280 nan 0.000 0.467 137 W N 3.413 124.797 121.300 0.140 0.000 2.361 137 W HA 0.746 5.406 4.660 -0.000 0.000 0.309 137 W C -1.264 175.263 176.519 0.014 0.000 1.122 137 W CA -0.336 56.977 57.345 -0.054 0.000 1.208 137 W CB 1.425 30.670 29.460 -0.359 0.000 1.246 137 W HN 1.008 nan 8.180 nan 0.000 0.490 138 A N 0.000 122.561 122.820 -0.432 0.000 2.254 138 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 138 A CA 0.000 51.871 52.037 -0.276 0.000 0.836 138 A CB 0.000 19.023 19.000 0.038 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486