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 2jkj_1_B DATA FIRST_RESID 0 DATA SEQUENCE GSFTPSGTTG TTKLTVTEKC QVRVGDLTVA KTRGQLTDAA PIGPVTVQAL DATA SEQUENCE GCDARQVALK ADTDNFEQGK FFLISDNNRD KLYVNIRPTD XSAWTTDNGV 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 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.289 174.900 -1.018 0.000 0.946 0 G CA 0.000 44.760 45.100 -0.567 0.000 0.502 1 S N -0.366 114.442 115.700 -1.487 0.000 2.556 1 S HA 0.806 5.275 4.470 -0.001 0.000 0.271 1 S C -1.395 172.811 174.600 -0.657 0.000 1.135 1 S CA -0.804 56.908 58.200 -0.812 0.000 0.858 1 S CB 2.056 65.025 63.200 -0.385 0.000 1.114 1 S HN 0.911 nan 8.310 nan 0.000 0.468 2 F N 2.479 122.259 119.950 -0.285 0.000 2.404 2 F HA 0.655 5.181 4.527 -0.001 0.000 0.339 2 F C -0.140 175.542 175.800 -0.197 0.000 1.105 2 F CA -0.060 57.887 58.000 -0.089 0.000 1.087 2 F CB 1.698 40.776 39.000 0.130 0.000 1.143 2 F HN 0.611 nan 8.300 nan 0.000 0.491 3 T N 7.280 121.106 114.554 -1.214 0.000 2.791 3 T HA 0.322 4.672 4.350 -0.001 0.000 0.288 3 T C -2.718 171.120 174.700 -1.436 0.000 0.999 3 T CA -1.406 59.997 62.100 -1.162 0.000 0.952 3 T CB 1.357 69.487 68.868 -1.230 0.000 0.938 3 T HN 0.300 nan 8.240 nan 0.000 0.444 4 P HA 0.287 nan 4.420 nan 0.000 0.270 4 P C -0.466 176.660 177.300 -0.290 0.000 1.242 4 P CA -0.032 62.808 63.100 -0.432 0.000 0.768 4 P CB 0.500 32.146 31.700 -0.091 0.000 0.820 5 S N 2.739 118.331 115.700 -0.179 0.000 2.689 5 S HA 0.603 5.072 4.470 -0.001 0.000 0.151 5 S C -0.476 174.164 174.600 0.067 0.000 1.155 5 S CA 0.011 58.190 58.200 -0.035 0.000 1.144 5 S CB -0.635 62.572 63.200 0.011 0.000 1.526 5 S HN 0.653 nan 8.310 nan 0.000 0.419 6 G N 1.388 110.235 108.800 0.079 0.000 2.315 6 G HA2 0.416 4.375 3.960 -0.001 0.000 0.294 6 G HA3 0.416 4.375 3.960 -0.001 0.000 0.294 6 G C -0.510 174.448 174.900 0.097 0.000 1.300 6 G CA 0.108 45.271 45.100 0.105 0.000 0.843 6 G HN 0.849 nan 8.290 nan 0.000 0.527 7 T N -2.068 112.542 114.554 0.094 0.000 2.862 7 T HA 0.691 5.041 4.350 -0.001 0.000 0.276 7 T C 0.099 174.850 174.700 0.085 0.000 0.974 7 T CA -0.092 62.055 62.100 0.077 0.000 0.966 7 T CB 1.619 70.523 68.868 0.060 0.000 1.072 7 T HN 0.629 nan 8.240 nan 0.000 0.538 8 T N 0.772 115.366 114.554 0.067 0.000 2.824 8 T HA 0.644 4.993 4.350 -0.001 0.000 0.280 8 T C 0.273 174.997 174.700 0.041 0.000 0.995 8 T CA -0.627 61.510 62.100 0.060 0.000 1.009 8 T CB 1.145 70.046 68.868 0.055 0.000 0.955 8 T HN 0.975 nan 8.240 nan 0.000 0.452 9 G N 1.657 110.476 108.800 0.032 0.000 2.416 9 G HA2 0.562 4.522 3.960 -0.001 0.000 0.324 9 G HA3 0.562 4.522 3.960 -0.001 0.000 0.324 9 G C -0.614 174.285 174.900 -0.002 0.000 1.194 9 G CA -0.575 44.532 45.100 0.012 0.000 0.922 9 G HN 0.623 nan 8.290 nan 0.000 0.467 10 T N 1.402 115.954 114.554 -0.005 0.000 2.770 10 T HA 0.476 4.825 4.350 -0.001 0.000 0.283 10 T C -0.027 174.663 174.700 -0.018 0.000 0.988 10 T CA -0.322 61.773 62.100 -0.008 0.000 0.957 10 T CB 1.498 70.367 68.868 0.002 0.000 0.930 10 T HN 0.354 nan 8.240 nan 0.000 0.443 11 T N 5.144 119.682 114.554 -0.026 0.000 2.753 11 T HA 0.342 4.691 4.350 -0.001 0.000 0.297 11 T C 0.055 174.750 174.700 -0.008 0.000 0.981 11 T CA -0.718 61.362 62.100 -0.033 0.000 0.956 11 T CB 0.401 69.231 68.868 -0.064 0.000 0.936 11 T HN 0.363 nan 8.240 nan 0.000 0.463 12 K N 2.778 123.177 120.400 -0.002 0.000 2.164 12 K HA 0.728 5.047 4.320 -0.001 0.000 0.258 12 K C -1.082 175.534 176.600 0.027 0.000 0.951 12 K CA -1.020 55.279 56.287 0.020 0.000 0.844 12 K CB 2.203 34.711 32.500 0.014 0.000 1.099 12 K HN 0.313 nan 8.250 nan 0.000 0.435 13 L N 0.670 121.932 121.223 0.065 0.000 2.493 13 L HA 0.331 4.671 4.340 -0.001 0.000 0.265 13 L C -1.344 175.602 176.870 0.126 0.000 0.954 13 L CA -0.022 54.859 54.840 0.067 0.000 0.844 13 L CB 2.563 44.645 42.059 0.038 0.000 1.302 13 L HN 0.514 nan 8.230 nan 0.000 0.405 14 T N 4.092 118.699 114.554 0.088 0.000 2.758 14 T HA 0.587 4.936 4.350 -0.001 0.000 0.285 14 T C -0.576 174.180 174.700 0.094 0.000 0.981 14 T CA -0.285 61.879 62.100 0.108 0.000 0.965 14 T CB 1.225 70.129 68.868 0.059 0.000 0.927 14 T HN 0.363 nan 8.240 nan 0.000 0.448 15 V N 4.697 124.698 119.914 0.146 0.000 2.439 15 V HA 0.699 4.818 4.120 -0.001 0.000 0.282 15 V C 0.756 176.895 176.094 0.074 0.000 1.039 15 V CA -0.442 61.903 62.300 0.074 0.000 0.913 15 V CB 1.528 33.364 31.823 0.021 0.000 0.983 15 V HN 1.114 nan 8.190 nan 0.000 0.460 16 T N 1.528 116.105 114.554 0.037 0.000 2.669 16 T HA 0.620 4.969 4.350 -0.001 0.000 0.283 16 T C -0.314 174.398 174.700 0.020 0.000 1.019 16 T CA -0.847 61.272 62.100 0.032 0.000 1.039 16 T CB 2.034 70.916 68.868 0.024 0.000 1.374 16 T HN 0.527 nan 8.240 nan 0.000 0.523 17 E N 0.044 120.254 120.200 0.016 0.000 3.099 17 E HA 0.339 4.688 4.350 -0.001 0.000 0.259 17 E C 1.130 177.734 176.600 0.007 0.000 1.274 17 E CA -1.008 55.399 56.400 0.011 0.000 1.111 17 E CB 0.753 30.459 29.700 0.011 0.000 1.327 17 E HN 0.583 nan 8.360 nan 0.000 0.652 18 K N 0.225 120.629 120.400 0.005 0.000 2.026 18 K HA -0.088 4.231 4.320 -0.001 0.000 0.208 18 K C 0.877 177.480 176.600 0.004 0.000 1.048 18 K CA 0.690 56.980 56.287 0.004 0.000 0.929 18 K CB -0.175 32.327 32.500 0.003 0.000 0.713 18 K HN 0.375 nan 8.250 nan 0.000 0.439 19 C N 2.950 122.253 119.300 0.005 0.000 2.492 19 C HA 0.157 4.616 4.460 -0.001 0.000 0.362 19 C C -0.120 174.874 174.990 0.006 0.000 1.207 19 C CA -0.451 58.570 59.018 0.005 0.000 1.626 19 C CB -1.114 26.628 27.740 0.005 0.000 2.239 19 C HN 0.319 nan 8.230 nan 0.000 0.547 20 Q N 4.308 124.111 119.800 0.006 0.000 2.347 20 Q HA 0.535 4.874 4.340 -0.001 0.000 0.262 20 Q C -1.120 174.883 176.000 0.006 0.000 0.980 20 Q CA -0.359 55.448 55.803 0.007 0.000 0.867 20 Q CB 1.417 30.159 28.738 0.007 0.000 1.242 20 Q HN 0.707 nan 8.270 nan 0.000 0.453 21 V N 5.545 125.463 119.914 0.007 0.000 2.275 21 V HA 0.365 4.484 4.120 -0.001 0.000 0.272 21 V C -0.289 175.809 176.094 0.006 0.000 1.028 21 V CA -0.596 61.707 62.300 0.006 0.000 0.810 21 V CB 0.973 32.798 31.823 0.005 0.000 1.043 21 V HN 0.697 nan 8.190 nan 0.000 0.453 22 R N 3.354 123.857 120.500 0.005 0.000 2.210 22 R HA 0.530 4.869 4.340 -0.001 0.000 0.338 22 R C -0.760 175.542 176.300 0.004 0.000 1.062 22 R CA -0.295 55.808 56.100 0.005 0.000 0.902 22 R CB 1.252 31.554 30.300 0.004 0.000 1.050 22 R HN 0.520 nan 8.270 nan 0.000 0.461 23 V N 3.057 122.973 119.914 0.004 0.000 2.435 23 V HA 0.630 4.749 4.120 -0.001 0.000 0.290 23 V C 1.004 177.099 176.094 0.002 0.000 1.030 23 V CA -0.138 62.164 62.300 0.002 0.000 0.881 23 V CB 1.104 32.928 31.823 0.002 0.000 0.983 23 V HN 1.070 nan 8.190 nan 0.000 0.445 24 G N 4.410 113.211 108.800 0.001 0.000 2.593 24 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.237 24 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.237 24 G C -0.529 174.371 174.900 0.001 0.000 1.312 24 G CA -0.190 44.910 45.100 0.001 0.000 0.896 24 G HN 0.711 nan 8.290 nan 0.000 0.574 25 D N 0.102 120.502 120.400 0.000 0.000 2.400 25 D HA 0.355 4.994 4.640 -0.001 0.000 0.238 25 D C 1.018 177.318 176.300 0.000 0.000 1.157 25 D CA -0.051 53.949 54.000 0.000 0.000 0.889 25 D CB 0.990 41.790 40.800 -0.000 0.000 1.199 25 D HN 0.740 nan 8.370 nan 0.000 0.436 26 L N 1.945 123.168 121.223 -0.000 0.000 2.525 26 L HA 0.169 4.508 4.340 -0.001 0.000 0.278 26 L C 0.284 177.153 176.870 -0.001 0.000 1.218 26 L CA 0.785 55.624 54.840 -0.001 0.000 0.878 26 L CB 0.153 42.211 42.059 -0.002 0.000 1.127 26 L HN 0.554 nan 8.230 nan 0.000 0.492 27 T N 1.247 115.802 114.554 0.000 0.000 2.843 27 T HA 0.505 4.854 4.350 -0.001 0.000 0.302 27 T C -0.542 174.158 174.700 0.000 0.000 1.232 27 T CA -0.887 61.213 62.100 0.000 0.000 1.009 27 T CB 0.910 69.780 68.868 0.004 0.000 1.254 27 T HN 0.378 nan 8.240 nan 0.000 0.504 28 V N 1.585 121.499 119.914 -0.001 0.000 2.425 28 V HA 0.539 4.658 4.120 -0.001 0.000 0.276 28 V C 0.681 176.778 176.094 0.005 0.000 1.017 28 V CA 0.177 62.475 62.300 -0.003 0.000 1.062 28 V CB -0.756 31.060 31.823 -0.011 0.000 0.997 28 V HN 1.232 nan 8.190 nan 0.000 0.476 29 A N 6.252 129.074 122.820 0.004 0.000 2.475 29 A HA 0.924 5.243 4.320 -0.001 0.000 0.301 29 A C -0.514 177.072 177.584 0.003 0.000 1.059 29 A CA -0.903 51.141 52.037 0.010 0.000 0.710 29 A CB 1.809 20.817 19.000 0.012 0.000 1.288 29 A HN 0.742 nan 8.150 nan 0.000 0.408 30 K N 0.301 120.702 120.400 0.003 0.000 2.536 30 K HA 0.613 4.932 4.320 -0.001 0.000 0.269 30 K C -0.755 175.843 176.600 -0.004 0.000 0.965 30 K CA -0.685 55.598 56.287 -0.005 0.000 0.860 30 K CB 2.226 34.716 32.500 -0.017 0.000 1.423 30 K HN 0.841 nan 8.250 nan 0.000 0.438 31 T N -1.602 112.949 114.554 -0.005 0.000 2.913 31 T HA 0.210 4.560 4.350 -0.001 0.000 0.287 31 T C 1.124 175.816 174.700 -0.013 0.000 1.008 31 T CA -0.761 61.336 62.100 -0.004 0.000 1.067 31 T CB 0.995 69.862 68.868 -0.001 0.000 0.996 31 T HN 0.659 nan 8.240 nan 0.000 0.513 32 R N 1.835 122.327 120.500 -0.013 0.000 2.139 32 R HA -0.065 4.274 4.340 -0.001 0.000 0.243 32 R C 2.450 178.739 176.300 -0.019 0.000 1.145 32 R CA 1.466 57.552 56.100 -0.023 0.000 0.976 32 R CB -1.338 28.953 30.300 -0.015 0.000 0.866 32 R HN 0.782 nan 8.270 nan 0.000 0.449 33 G N 1.168 109.962 108.800 -0.010 0.000 2.498 33 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.219 33 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.219 33 G C 1.256 176.151 174.900 -0.008 0.000 1.119 33 G CA 0.236 45.331 45.100 -0.007 0.000 0.766 33 G HN 0.405 nan 8.290 nan 0.000 0.552 34 Q N -0.592 119.201 119.800 -0.010 0.000 2.424 34 Q HA 0.246 4.585 4.340 -0.001 0.000 0.204 34 Q C 1.059 177.053 176.000 -0.011 0.000 0.933 34 Q CA -0.147 55.650 55.803 -0.009 0.000 0.929 34 Q CB 0.125 28.857 28.738 -0.009 0.000 1.037 34 Q HN 0.400 nan 8.270 nan 0.000 0.511 35 L N 2.894 124.105 121.223 -0.020 0.000 2.650 35 L HA 0.074 4.414 4.340 -0.001 0.000 0.239 35 L C 0.492 177.358 176.870 -0.007 0.000 1.412 35 L CA -0.246 54.580 54.840 -0.024 0.000 1.219 35 L CB -1.294 40.736 42.059 -0.049 0.000 1.534 35 L HN 0.135 nan 8.230 nan 0.000 0.430 36 T N -4.230 110.325 114.554 0.002 0.000 2.874 36 T HA 0.157 4.506 4.350 -0.001 0.000 0.281 36 T C 0.018 174.728 174.700 0.016 0.000 0.994 36 T CA -0.934 61.170 62.100 0.007 0.000 1.015 36 T CB 1.739 70.610 68.868 0.006 0.000 1.028 36 T HN 0.156 nan 8.240 nan 0.000 0.523 37 D N 0.631 121.038 120.400 0.013 0.000 2.487 37 D HA 0.331 4.971 4.640 -0.001 0.000 0.243 37 D C 1.208 177.519 176.300 0.018 0.000 1.154 37 D CA 1.342 55.352 54.000 0.016 0.000 0.876 37 D CB -0.161 40.640 40.800 0.003 0.000 1.161 37 D HN 1.097 nan 8.370 nan 0.000 0.478 38 A N 2.338 125.178 122.820 0.034 0.000 3.383 38 A HA -0.146 4.173 4.320 -0.001 0.000 0.264 38 A C 0.957 178.612 177.584 0.118 0.000 1.154 38 A CA 0.882 52.937 52.037 0.030 0.000 1.179 38 A CB -2.322 16.649 19.000 -0.048 0.000 1.133 38 A HN 1.301 nan 8.150 nan 0.000 0.933 39 A N 0.802 123.682 122.820 0.100 0.000 2.546 39 A HA 0.505 4.824 4.320 -0.001 0.000 0.243 39 A C -1.414 176.257 177.584 0.144 0.000 1.063 39 A CA -0.048 52.048 52.037 0.098 0.000 0.757 39 A CB -0.232 18.794 19.000 0.043 0.000 0.991 39 A HN 0.528 nan 8.150 nan 0.000 0.503 40 P HA 0.211 nan 4.420 nan 0.000 0.276 40 P C 0.293 177.541 177.300 -0.088 0.000 1.230 40 P CA 0.045 63.147 63.100 0.003 0.000 0.776 40 P CB 0.935 32.649 31.700 0.024 0.000 0.888 41 I N 0.880 121.337 120.570 -0.188 0.000 3.300 41 I HA 0.302 4.471 4.170 -0.001 0.000 0.279 41 I C 1.161 177.192 176.117 -0.142 0.000 1.172 41 I CA 0.642 61.861 61.300 -0.135 0.000 1.431 41 I CB 0.254 38.181 38.000 -0.123 0.000 1.240 41 I HN 0.521 nan 8.210 nan 0.000 0.453 42 G N 1.267 109.939 108.800 -0.212 0.000 2.361 42 G HA2 0.305 4.264 3.960 -0.001 0.000 0.299 42 G HA3 0.305 4.264 3.960 -0.001 0.000 0.299 42 G C -3.243 171.531 174.900 -0.210 0.000 1.544 42 G CA -0.579 44.420 45.100 -0.168 0.000 0.860 42 G HN -0.271 nan 8.290 nan 0.000 0.610 43 P HA 0.650 nan 4.420 nan 0.000 0.287 43 P C -0.859 176.379 177.300 -0.103 0.000 1.270 43 P CA -0.722 62.298 63.100 -0.135 0.000 0.844 43 P CB 2.399 34.046 31.700 -0.088 0.000 1.068 44 V N 1.572 121.432 119.914 -0.091 0.000 2.380 44 V HA 0.219 4.338 4.120 -0.001 0.000 0.286 44 V C 0.626 176.707 176.094 -0.021 0.000 1.015 44 V CA -0.537 61.726 62.300 -0.061 0.000 0.834 44 V CB 1.180 32.953 31.823 -0.084 0.000 1.009 44 V HN 0.728 nan 8.190 nan 0.000 0.428 45 T N 2.550 117.094 114.554 -0.017 0.000 2.919 45 T HA 0.579 4.928 4.350 -0.001 0.000 0.302 45 T C -0.365 174.349 174.700 0.023 0.000 1.031 45 T CA -0.373 61.719 62.100 -0.014 0.000 1.127 45 T CB 1.347 70.198 68.868 -0.027 0.000 0.952 45 T HN 0.330 nan 8.240 nan 0.000 0.540 46 V N 3.890 123.814 119.914 0.017 0.000 2.577 46 V HA 0.461 4.580 4.120 -0.001 0.000 0.303 46 V C -0.779 175.316 176.094 0.002 0.000 1.042 46 V CA -0.809 61.551 62.300 0.101 0.000 0.872 46 V CB 1.861 33.896 31.823 0.352 0.000 0.998 46 V HN 0.902 nan 8.190 nan 0.000 0.423 47 Q N 3.228 123.061 119.800 0.055 0.000 2.337 47 Q HA 0.647 4.986 4.340 -0.001 0.000 0.260 47 Q C -0.422 175.629 176.000 0.084 0.000 0.982 47 Q CA -0.169 55.645 55.803 0.019 0.000 0.734 47 Q CB 2.422 31.156 28.738 -0.007 0.000 1.272 47 Q HN 0.905 nan 8.270 nan 0.000 0.461 48 A N 2.929 125.818 122.820 0.116 0.000 2.295 48 A HA 0.868 5.187 4.320 -0.001 0.000 0.318 48 A C -0.725 176.912 177.584 0.088 0.000 1.134 48 A CA -0.312 51.810 52.037 0.142 0.000 0.827 48 A CB 0.679 19.808 19.000 0.214 0.000 1.136 48 A HN 0.556 nan 8.150 nan 0.000 0.493 49 L N 0.332 121.602 121.223 0.079 0.000 2.455 49 L HA 0.647 4.986 4.340 -0.001 0.000 0.264 49 L C 0.839 177.732 176.870 0.039 0.000 0.968 49 L CA 0.530 55.400 54.840 0.049 0.000 0.827 49 L CB 2.028 44.110 42.059 0.038 0.000 1.317 49 L HN 1.393 nan 8.230 nan 0.000 0.407 50 G N 1.174 109.986 108.800 0.021 0.000 2.198 50 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.260 50 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.260 50 G C 0.275 175.162 174.900 -0.022 0.000 1.025 50 G CA 0.307 45.407 45.100 -0.001 0.000 0.769 50 G HN 0.678 nan 8.290 nan 0.000 0.507 51 C N 1.283 120.580 119.300 -0.004 0.000 2.638 51 C HA 0.274 4.733 4.460 -0.001 0.000 0.282 51 C C 1.927 176.902 174.990 -0.024 0.000 1.473 51 C CA -0.298 58.703 59.018 -0.028 0.000 1.781 51 C CB -0.755 27.004 27.740 0.033 0.000 2.780 51 C HN 0.716 nan 8.230 nan 0.000 0.531 52 D N 1.604 121.989 120.400 -0.025 0.000 2.218 52 D HA -0.118 4.522 4.640 -0.001 0.000 0.204 52 D C 1.369 177.648 176.300 -0.036 0.000 0.976 52 D CA 1.332 55.321 54.000 -0.018 0.000 0.853 52 D CB 0.189 40.980 40.800 -0.015 0.000 0.939 52 D HN 0.528 nan 8.370 nan 0.000 0.481 53 A N 0.101 122.881 122.820 -0.067 0.000 2.637 53 A HA 0.284 4.603 4.320 -0.001 0.000 0.293 53 A C 0.344 177.860 177.584 -0.113 0.000 1.216 53 A CA -0.544 51.445 52.037 -0.079 0.000 0.956 53 A CB 0.374 19.324 19.000 -0.082 0.000 1.174 53 A HN -0.066 nan 8.150 nan 0.000 0.525 54 R N -0.475 119.958 120.500 -0.111 0.000 2.799 54 R HA 0.425 4.764 4.340 -0.001 0.000 0.270 54 R C -1.214 175.069 176.300 -0.028 0.000 1.010 54 R CA -0.549 55.477 56.100 -0.124 0.000 0.916 54 R CB 0.807 30.914 30.300 -0.322 0.000 1.228 54 R HN 0.396 nan 8.270 nan 0.000 0.469 55 Q N 0.964 120.789 119.800 0.043 0.000 2.360 55 Q HA 0.304 4.643 4.340 -0.001 0.000 0.254 55 Q C -0.188 175.892 176.000 0.134 0.000 0.975 55 Q CA -0.565 55.270 55.803 0.053 0.000 0.912 55 Q CB 1.842 30.636 28.738 0.093 0.000 1.212 55 Q HN 0.216 nan 8.270 nan 0.000 0.452 56 V N 2.204 122.156 119.914 0.063 0.000 2.814 56 V HA 0.213 4.332 4.120 -0.001 0.000 0.307 56 V C 0.215 176.435 176.094 0.210 0.000 1.089 56 V CA 0.605 63.012 62.300 0.178 0.000 1.212 56 V CB 0.609 32.564 31.823 0.220 0.000 0.912 56 V HN 0.866 nan 8.190 nan 0.000 0.497 57 A N 6.069 129.145 122.820 0.427 0.000 2.587 57 A HA 0.839 5.158 4.320 -0.001 0.000 0.293 57 A C -1.653 176.264 177.584 0.554 0.000 1.087 57 A CA -0.609 51.752 52.037 0.541 0.000 0.692 57 A CB 1.639 21.045 19.000 0.675 0.000 1.291 57 A HN 0.551 nan 8.150 nan 0.000 0.407 58 L N 1.346 122.806 121.223 0.396 0.000 2.381 58 L HA 0.567 4.906 4.340 -0.001 0.000 0.274 58 L C -0.160 176.642 176.870 -0.113 0.000 0.988 58 L CA -0.300 54.651 54.840 0.185 0.000 0.824 58 L CB 1.545 43.702 42.059 0.163 0.000 1.263 58 L HN 0.937 nan 8.230 nan 0.000 0.410 59 K N 2.142 122.325 120.400 -0.362 0.000 2.244 59 K HA 0.784 5.103 4.320 -0.001 0.000 0.260 59 K C -0.457 176.034 176.600 -0.183 0.000 0.951 59 K CA -0.408 55.572 56.287 -0.512 0.000 0.826 59 K CB 2.016 33.852 32.500 -1.107 0.000 1.108 59 K HN 0.732 nan 8.250 nan 0.000 0.433 60 A N 3.502 126.273 122.820 -0.082 0.000 2.302 60 A HA 0.252 4.571 4.320 -0.001 0.000 0.285 60 A C -0.683 177.017 177.584 0.192 0.000 1.105 60 A CA -0.559 51.521 52.037 0.071 0.000 0.816 60 A CB 0.404 19.542 19.000 0.230 0.000 1.067 60 A HN 0.859 nan 8.150 nan 0.000 0.489 61 D N 0.654 121.147 120.400 0.155 0.000 2.423 61 D HA 0.198 4.837 4.640 -0.001 0.000 0.238 61 D C 1.439 177.860 176.300 0.202 0.000 1.142 61 D CA 0.806 54.897 54.000 0.152 0.000 0.884 61 D CB 0.701 41.547 40.800 0.077 0.000 1.199 61 D HN 0.532 nan 8.370 nan 0.000 0.438 62 T N 0.639 115.270 114.554 0.129 0.000 2.721 62 T HA -0.186 4.164 4.350 -0.001 0.000 0.268 62 T C 0.848 175.379 174.700 -0.281 0.000 1.038 62 T CA 1.188 63.222 62.100 -0.109 0.000 1.145 62 T CB -0.077 68.757 68.868 -0.057 0.000 0.858 62 T HN 0.419 nan 8.240 nan 0.000 0.459 63 D N 0.861 121.205 120.400 -0.093 0.000 2.349 63 D HA 0.041 4.680 4.640 -0.001 0.000 0.224 63 D C 1.266 177.552 176.300 -0.025 0.000 1.029 63 D CA 0.304 54.283 54.000 -0.034 0.000 0.879 63 D CB -0.090 40.723 40.800 0.021 0.000 0.906 63 D HN 0.340 nan 8.370 nan 0.000 0.528 64 N N 0.050 118.651 118.700 -0.166 0.000 2.205 64 N HA 0.078 4.817 4.740 -0.001 0.000 0.201 64 N C -0.169 174.855 175.510 -0.810 0.000 1.128 64 N CA -0.054 52.765 53.050 -0.386 0.000 0.867 64 N CB 0.978 39.423 38.487 -0.071 0.000 0.996 64 N HN 0.200 nan 8.380 nan 0.000 0.503 65 F N -0.667 118.849 119.950 -0.723 0.000 2.645 65 F HA 0.707 5.233 4.527 -0.001 0.000 0.310 65 F C -1.064 174.649 175.800 -0.145 0.000 1.102 65 F CA -0.927 56.716 58.000 -0.594 0.000 0.952 65 F CB 1.780 40.532 39.000 -0.412 0.000 1.326 65 F HN -0.273 nan 8.300 nan 0.000 0.456 66 E N 1.831 122.121 120.200 0.151 0.000 2.649 66 E HA 0.121 4.470 4.350 -0.001 0.000 0.308 66 E C -1.627 175.095 176.600 0.203 0.000 1.017 66 E CA -0.562 55.942 56.400 0.174 0.000 0.848 66 E CB 1.347 31.209 29.700 0.270 0.000 1.240 66 E HN 0.951 nan 8.360 nan 0.000 0.421 67 Q N 2.737 122.621 119.800 0.140 0.000 2.457 67 Q HA -0.233 4.106 4.340 -0.001 0.000 0.333 67 Q C 0.376 176.410 176.000 0.056 0.000 1.448 67 Q CA 1.314 57.173 55.803 0.094 0.000 0.891 67 Q CB -1.819 26.973 28.738 0.089 0.000 1.142 67 Q HN 1.185 nan 8.270 nan 0.000 0.375 68 G N 1.181 109.989 108.800 0.013 0.000 2.320 68 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.291 68 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.291 68 G C -0.013 174.792 174.900 -0.159 0.000 0.994 68 G CA 1.283 46.327 45.100 -0.093 0.000 0.760 68 G HN 0.487 nan 8.290 nan 0.000 0.514 69 K N -0.999 119.348 120.400 -0.089 0.000 2.259 69 K HA 0.670 4.989 4.320 -0.001 0.000 0.252 69 K C -0.417 176.134 176.600 -0.083 0.000 0.936 69 K CA -0.804 55.493 56.287 0.017 0.000 0.810 69 K CB 1.257 33.923 32.500 0.278 0.000 1.143 69 K HN 0.072 nan 8.250 nan 0.000 0.427 70 F N 2.833 122.873 119.950 0.151 0.000 2.440 70 F HA 0.597 5.124 4.527 -0.001 0.000 0.328 70 F C -0.179 175.654 175.800 0.055 0.000 1.070 70 F CA -0.568 57.395 58.000 -0.061 0.000 1.011 70 F CB 1.053 39.993 39.000 -0.100 0.000 1.226 70 F HN 0.425 nan 8.300 nan 0.000 0.491 71 F N -0.084 119.996 119.950 0.218 0.000 2.746 71 F HA 0.569 5.095 4.527 -0.001 0.000 0.311 71 F C -2.165 173.643 175.800 0.014 0.000 1.135 71 F CA -1.576 56.429 58.000 0.010 0.000 0.954 71 F CB 0.061 38.873 39.000 -0.313 0.000 1.276 71 F HN 0.162 nan 8.300 nan 0.000 0.440 72 L N 2.709 124.086 121.223 0.257 0.000 2.436 72 L HA 0.599 4.938 4.340 -0.001 0.000 0.265 72 L C -0.392 176.706 176.870 0.381 0.000 1.168 72 L CA -0.213 54.770 54.840 0.238 0.000 0.815 72 L CB 1.065 43.236 42.059 0.187 0.000 1.109 72 L HN 0.704 nan 8.230 nan 0.000 0.462 73 I N 0.583 121.328 120.570 0.292 0.000 2.545 73 I HA 0.389 4.558 4.170 -0.001 0.000 0.292 73 I C -0.031 176.056 176.117 -0.050 0.000 1.040 73 I CA -0.135 61.284 61.300 0.197 0.000 1.068 73 I CB 1.847 39.955 38.000 0.180 0.000 1.251 73 I HN 0.707 nan 8.210 nan 0.000 0.424 74 S N 3.908 119.414 115.700 -0.324 0.000 2.576 74 S HA 0.092 4.562 4.470 -0.001 0.000 0.272 74 S C 0.696 175.123 174.600 -0.288 0.000 1.352 74 S CA -0.337 57.471 58.200 -0.654 0.000 1.021 74 S CB 0.525 63.322 63.200 -0.671 0.000 0.887 74 S HN 0.643 nan 8.310 nan 0.000 0.542 75 D N 1.365 121.611 120.400 -0.257 0.000 2.228 75 D HA -0.171 4.469 4.640 -0.001 0.000 0.203 75 D C 1.664 177.903 176.300 -0.103 0.000 0.988 75 D CA 1.814 55.731 54.000 -0.137 0.000 0.864 75 D CB -0.585 40.148 40.800 -0.112 0.000 0.928 75 D HN 0.918 nan 8.370 nan 0.000 0.469 76 N N -0.382 118.247 118.700 -0.119 0.000 2.398 76 N HA -0.086 4.654 4.740 -0.001 0.000 0.188 76 N C 0.461 175.932 175.510 -0.066 0.000 1.122 76 N CA 0.161 53.163 53.050 -0.080 0.000 0.866 76 N CB -0.042 38.400 38.487 -0.075 0.000 0.970 76 N HN 0.032 nan 8.380 nan 0.000 0.462 77 N N -0.024 118.633 118.700 -0.071 0.000 2.800 77 N HA -0.244 4.496 4.740 -0.001 0.000 0.250 77 N C 0.705 176.189 175.510 -0.044 0.000 1.078 77 N CA 0.426 53.452 53.050 -0.040 0.000 0.804 77 N CB -0.550 37.923 38.487 -0.023 0.000 1.135 77 N HN 0.550 nan 8.380 nan 0.000 0.565 78 R N 0.214 120.676 120.500 -0.063 0.000 2.103 78 R HA 0.094 4.433 4.340 -0.001 0.000 0.212 78 R C -0.504 175.759 176.300 -0.061 0.000 1.107 78 R CA 0.562 56.628 56.100 -0.057 0.000 1.025 78 R CB 0.258 30.529 30.300 -0.048 0.000 0.929 78 R HN 0.163 nan 8.270 nan 0.000 0.456 79 D N 1.840 122.211 120.400 -0.047 0.000 2.225 79 D HA 0.164 4.803 4.640 -0.001 0.000 0.248 79 D C -0.743 175.606 176.300 0.081 0.000 1.096 79 D CA 0.061 54.080 54.000 0.031 0.000 0.863 79 D CB 1.857 42.743 40.800 0.144 0.000 1.156 79 D HN 0.077 nan 8.370 nan 0.000 0.450 80 K N 0.973 121.324 120.400 -0.081 0.000 2.156 80 K HA 0.536 4.856 4.320 -0.001 0.000 0.254 80 K C -0.718 175.744 176.600 -0.229 0.000 0.950 80 K CA -1.024 55.085 56.287 -0.296 0.000 0.849 80 K CB 1.975 33.864 32.500 -1.017 0.000 1.100 80 K HN 0.121 nan 8.250 nan 0.000 0.434 81 L N 3.263 124.379 121.223 -0.178 0.000 2.454 81 L HA 0.313 4.652 4.340 -0.001 0.000 0.258 81 L C -1.544 175.307 176.870 -0.033 0.000 1.025 81 L CA -0.440 54.307 54.840 -0.156 0.000 0.901 81 L CB 0.136 42.033 42.059 -0.269 0.000 1.210 81 L HN 0.469 nan 8.230 nan 0.000 0.457 82 Y N 3.675 124.037 120.300 0.104 0.000 2.717 82 Y HA 0.367 4.916 4.550 -0.001 0.000 0.330 82 Y C 0.867 176.842 175.900 0.124 0.000 1.217 82 Y CA 0.700 58.905 58.100 0.176 0.000 1.506 82 Y CB 0.503 39.032 38.460 0.116 0.000 1.268 82 Y HN 0.492 nan 8.280 nan 0.000 0.561 83 V N 0.463 120.549 119.914 0.287 0.000 3.160 83 V HA 0.629 4.748 4.120 -0.001 0.000 0.310 83 V C -0.973 175.217 176.094 0.159 0.000 1.181 83 V CA -1.209 61.191 62.300 0.167 0.000 1.047 83 V CB 2.515 34.381 31.823 0.071 0.000 1.068 83 V HN 0.679 nan 8.190 nan 0.000 0.441 84 N N 1.141 119.907 118.700 0.110 0.000 2.321 84 N HA 0.647 5.386 4.740 -0.001 0.000 0.299 84 N C -1.204 174.285 175.510 -0.035 0.000 1.048 84 N CA -0.301 52.791 53.050 0.070 0.000 0.836 84 N CB 2.177 40.714 38.487 0.083 0.000 1.269 84 N HN 0.759 nan 8.380 nan 0.000 0.486 85 I N 1.838 122.248 120.570 -0.266 0.000 2.339 85 I HA 0.393 4.562 4.170 -0.001 0.000 0.290 85 I C 0.297 176.099 176.117 -0.524 0.000 0.994 85 I CA -0.470 60.480 61.300 -0.582 0.000 1.191 85 I CB 1.185 38.468 38.000 -1.196 0.000 1.343 85 I HN 0.217 nan 8.210 nan 0.000 0.458 86 R N 8.697 129.055 120.500 -0.237 0.000 2.522 86 R HA 0.457 4.797 4.340 -0.001 0.000 0.283 86 R C -2.889 173.378 176.300 -0.055 0.000 1.074 86 R CA -1.457 54.595 56.100 -0.080 0.000 0.925 86 R CB 2.495 32.808 30.300 0.022 0.000 1.205 86 R HN 0.226 nan 8.270 nan 0.000 0.436 87 P HA 0.004 nan 4.420 nan 0.000 0.270 87 P C 0.423 177.783 177.300 0.099 0.000 1.223 87 P CA -0.000 63.075 63.100 -0.042 0.000 0.785 87 P CB 1.054 32.669 31.700 -0.141 0.000 0.923 88 T N -2.702 111.949 114.554 0.162 0.000 3.067 88 T HA -0.029 4.320 4.350 -0.001 0.000 0.261 88 T C 0.550 175.337 174.700 0.145 0.000 1.110 88 T CA 0.295 62.479 62.100 0.141 0.000 1.113 88 T CB -0.672 68.266 68.868 0.116 0.000 0.917 88 T HN 0.479 nan 8.240 nan 0.000 0.499 92 A N 1.394 124.222 122.820 0.012 0.000 2.289 92 A HA 0.723 5.042 4.320 -0.001 0.000 0.298 92 A C -1.059 176.389 177.584 -0.226 0.000 1.208 92 A CA -0.428 51.591 52.037 -0.030 0.000 0.845 92 A CB -0.163 18.782 19.000 -0.092 0.000 1.125 92 A HN 0.702 nan 8.150 nan 0.000 0.517 93 W N 0.337 121.383 121.300 -0.422 0.000 2.882 93 W HA 0.661 5.320 4.660 -0.001 0.000 0.345 93 W C -0.114 175.930 176.519 -0.792 0.000 1.125 93 W CA -0.124 56.758 57.345 -0.773 0.000 1.167 93 W CB 2.025 30.734 29.460 -1.251 0.000 1.431 93 W HN 0.577 nan 8.180 nan 0.000 0.543 94 T N 0.910 114.904 114.554 -0.935 0.000 2.893 94 T HA 0.585 4.935 4.350 -0.001 0.000 0.291 94 T C -0.800 173.431 174.700 -0.783 0.000 1.028 94 T CA -0.645 60.937 62.100 -0.864 0.000 0.995 94 T CB 1.654 69.879 68.868 -1.072 0.000 1.051 94 T HN 0.160 nan 8.240 nan 0.000 0.470 95 T N 2.636 117.013 114.554 -0.295 0.000 2.771 95 T HA 0.542 4.892 4.350 -0.001 0.000 0.281 95 T C -0.999 173.628 174.700 -0.120 0.000 0.982 95 T CA -0.537 61.546 62.100 -0.028 0.000 0.978 95 T CB 0.852 69.834 68.868 0.190 0.000 0.930 95 T HN 0.543 nan 8.240 nan 0.000 0.447 96 D N 3.089 123.430 120.400 -0.098 0.000 2.375 96 D HA 0.194 4.833 4.640 -0.001 0.000 0.241 96 D C -0.095 176.174 176.300 -0.052 0.000 1.361 96 D CA -0.488 53.478 54.000 -0.056 0.000 0.995 96 D CB 0.343 41.103 40.800 -0.066 0.000 1.312 96 D HN 0.447 nan 8.370 nan 0.000 0.576 97 N N 3.237 121.889 118.700 -0.081 0.000 2.669 97 N HA -0.212 4.527 4.740 -0.001 0.000 0.266 97 N C 0.948 176.103 175.510 -0.592 0.000 1.024 97 N CA 2.122 55.106 53.050 -0.109 0.000 0.766 97 N CB -0.960 37.574 38.487 0.077 0.000 0.898 97 N HN 0.887 nan 8.380 nan 0.000 0.548 98 G N -2.047 106.158 108.800 -0.992 0.000 2.179 98 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.260 98 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.260 98 G C -0.015 174.600 174.900 -0.475 0.000 0.977 98 G CA 0.288 44.403 45.100 -1.642 0.000 0.641 98 G HN 0.808 nan 8.290 nan 0.000 0.533 99 V N 0.517 120.322 119.914 -0.182 0.000 2.459 99 V HA 0.696 4.816 4.120 -0.001 0.000 0.295 99 V C -0.513 175.707 176.094 0.211 0.000 1.029 99 V CA -0.806 61.496 62.300 0.003 0.000 0.874 99 V CB 1.712 33.579 31.823 0.073 0.000 0.985 99 V HN 0.295 nan 8.190 nan 0.000 0.438 100 F N 7.505 127.484 119.950 0.049 0.000 2.359 100 F HA 0.630 5.157 4.527 -0.001 0.000 0.369 100 F C -0.376 175.574 175.800 0.251 0.000 1.084 100 F CA -1.127 56.905 58.000 0.053 0.000 1.096 100 F CB 0.548 39.491 39.000 -0.094 0.000 1.335 100 F HN 0.570 nan 8.300 nan 0.000 0.457 101 Y N 2.479 122.662 120.300 -0.194 0.000 2.528 101 Y HA 0.597 5.147 4.550 -0.001 0.000 0.335 101 Y C -0.554 174.913 175.900 -0.722 0.000 1.093 101 Y CA -1.588 56.347 58.100 -0.275 0.000 1.134 101 Y CB 0.859 39.148 38.460 -0.285 0.000 1.253 101 Y HN 0.347 nan 8.280 nan 0.000 0.478 102 K N 1.841 121.662 120.400 -0.965 0.000 2.249 102 K HA 0.180 4.499 4.320 -0.001 0.000 0.280 102 K C 0.188 176.442 176.600 -0.578 0.000 1.033 102 K CA -0.094 55.313 56.287 -1.467 0.000 0.946 102 K CB 0.509 32.030 32.500 -1.631 0.000 1.005 102 K HN 1.006 nan 8.250 nan 0.000 0.469 103 N N 1.381 119.754 118.700 -0.546 0.000 2.381 103 N HA -0.138 4.601 4.740 -0.001 0.000 0.182 103 N C -0.311 175.100 175.510 -0.164 0.000 1.025 103 N CA 0.549 53.458 53.050 -0.235 0.000 0.888 103 N CB 0.159 38.514 38.487 -0.220 0.000 0.965 103 N HN 0.470 nan 8.380 nan 0.000 0.438 104 D N 0.065 120.320 120.400 -0.242 0.000 2.269 104 D HA 0.219 4.858 4.640 -0.001 0.000 0.244 104 D C -0.270 175.949 176.300 -0.135 0.000 0.992 104 D CA -0.756 53.155 54.000 -0.149 0.000 0.894 104 D CB 1.871 42.594 40.800 -0.128 0.000 1.248 104 D HN -0.129 nan 8.370 nan 0.000 0.468 105 V N -0.219 119.654 119.914 -0.069 0.000 3.336 105 V HA 0.964 5.084 4.120 -0.001 0.000 0.304 105 V C 0.603 176.687 176.094 -0.017 0.000 1.073 105 V CA 0.319 62.593 62.300 -0.044 0.000 1.074 105 V CB 0.413 32.216 31.823 -0.033 0.000 1.161 105 V HN 0.935 nan 8.190 nan 0.000 0.460 106 G N 0.589 109.393 108.800 0.007 0.000 2.484 106 G HA2 0.026 3.985 3.960 -0.001 0.000 0.685 106 G HA3 0.026 3.985 3.960 -0.001 0.000 0.685 106 G C -0.464 174.495 174.900 0.097 0.000 1.294 106 G CA -0.337 44.791 45.100 0.046 0.000 0.879 106 G HN 1.443 nan 8.290 nan 0.000 0.646 107 S N 0.738 116.498 115.700 0.100 0.000 3.530 107 S HA 0.292 4.762 4.470 -0.001 0.000 0.279 107 S C 0.064 174.777 174.600 0.188 0.000 1.280 107 S CA -0.136 58.140 58.200 0.127 0.000 0.946 107 S CB -0.166 63.077 63.200 0.072 0.000 1.501 107 S HN 0.637 nan 8.310 nan 0.000 0.498 108 W N 2.858 124.196 121.300 0.063 0.000 2.190 108 W HA 0.505 5.164 4.660 -0.001 0.000 0.330 108 W C 0.415 177.010 176.519 0.126 0.000 1.299 108 W CA -0.010 57.396 57.345 0.101 0.000 1.215 108 W CB 0.510 30.052 29.460 0.137 0.000 1.147 108 W HN 0.477 nan 8.180 nan 0.000 0.563 109 G N 2.782 111.165 108.800 -0.695 0.000 2.643 109 G HA2 0.682 4.641 3.960 -0.001 0.000 0.305 109 G HA3 0.682 4.641 3.960 -0.001 0.000 0.305 109 G C -0.861 173.208 174.900 -1.385 0.000 1.387 109 G CA -0.093 44.568 45.100 -0.732 0.000 0.982 109 G HN 1.037 nan 8.290 nan 0.000 0.501 110 G N 0.237 108.268 108.800 -1.280 0.000 2.340 110 G HA2 0.463 4.422 3.960 -0.001 0.000 0.299 110 G HA3 0.463 4.422 3.960 -0.001 0.000 0.299 110 G C -1.668 173.027 174.900 -0.341 0.000 1.291 110 G CA -0.773 43.751 45.100 -0.960 0.000 0.841 110 G HN 0.627 nan 8.290 nan 0.000 0.500 111 I N 1.157 121.714 120.570 -0.022 0.000 2.406 111 I HA 0.418 4.588 4.170 -0.001 0.000 0.290 111 I C -0.507 175.690 176.117 0.132 0.000 0.999 111 I CA -0.650 60.679 61.300 0.049 0.000 1.124 111 I CB 1.627 39.633 38.000 0.010 0.000 1.289 111 I HN 0.248 nan 8.210 nan 0.000 0.441 112 I N 5.084 125.682 120.570 0.046 0.000 2.330 112 I HA 0.310 4.479 4.170 -0.001 0.000 0.289 112 I C 0.767 176.798 176.117 -0.144 0.000 1.001 112 I CA -0.119 61.136 61.300 -0.074 0.000 1.193 112 I CB 1.418 39.318 38.000 -0.167 0.000 1.345 112 I HN 0.573 nan 8.210 nan 0.000 0.461 113 G N 7.362 116.080 108.800 -0.137 0.000 2.395 113 G HA2 0.552 4.511 3.960 -0.001 0.000 0.283 113 G HA3 0.552 4.511 3.960 -0.001 0.000 0.283 113 G C -0.304 174.288 174.900 -0.512 0.000 1.178 113 G CA -0.403 44.495 45.100 -0.337 0.000 0.837 113 G HN 0.416 nan 8.290 nan 0.000 0.518 114 I N 1.880 122.048 120.570 -0.670 0.000 2.355 114 I HA 0.355 4.525 4.170 -0.001 0.000 0.288 114 I C -0.885 174.872 176.117 -0.599 0.000 0.999 114 I CA -0.897 60.117 61.300 -0.477 0.000 1.163 114 I CB 0.674 38.497 38.000 -0.295 0.000 1.316 114 I HN 0.391 nan 8.210 nan 0.000 0.454 115 Y N 4.098 124.351 120.300 -0.080 0.000 2.562 115 Y HA 0.495 5.044 4.550 -0.001 0.000 0.343 115 Y C 0.309 176.195 175.900 -0.023 0.000 1.025 115 Y CA -1.276 56.796 58.100 -0.047 0.000 1.082 115 Y CB 1.515 39.949 38.460 -0.044 0.000 1.264 115 Y HN 0.154 nan 8.280 nan 0.000 0.478 116 V N 1.672 121.674 119.914 0.147 0.000 2.521 116 V HA -0.006 4.114 4.120 -0.001 0.000 0.286 116 V C -0.307 175.848 176.094 0.103 0.000 1.034 116 V CA 0.035 62.391 62.300 0.093 0.000 1.045 116 V CB 0.596 32.450 31.823 0.052 0.000 0.974 116 V HN 0.659 nan 8.190 nan 0.000 0.480 117 D N 4.362 124.833 120.400 0.118 0.000 2.456 117 D HA 0.513 5.152 4.640 -0.001 0.000 0.219 117 D C 0.366 176.709 176.300 0.072 0.000 1.126 117 D CA 1.103 55.164 54.000 0.101 0.000 0.890 117 D CB 0.356 41.241 40.800 0.142 0.000 1.025 117 D HN 1.005 nan 8.370 nan 0.000 0.511 118 G N 3.147 111.969 108.800 0.036 0.000 2.721 118 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.686 118 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.686 118 G C -0.432 174.482 174.900 0.023 0.000 1.236 118 G CA -0.947 44.162 45.100 0.015 0.000 0.786 118 G HN 0.480 nan 8.290 nan 0.000 0.616 119 Q N 0.624 120.429 119.800 0.009 0.000 2.269 119 Q HA 0.136 4.475 4.340 -0.001 0.000 0.300 119 Q C 0.559 176.566 176.000 0.012 0.000 1.070 119 Q CA 0.832 56.640 55.803 0.008 0.000 0.957 119 Q CB 0.551 29.289 28.738 0.001 0.000 1.131 119 Q HN 0.698 nan 8.270 nan 0.000 0.377 120 Q N 0.716 120.520 119.800 0.008 0.000 2.409 120 Q HA 0.078 4.417 4.340 -0.001 0.000 0.345 120 Q C 0.384 176.374 176.000 -0.016 0.000 0.847 120 Q CA 0.012 55.818 55.803 0.005 0.000 1.092 120 Q CB 0.755 29.502 28.738 0.015 0.000 1.377 120 Q HN 0.786 nan 8.270 nan 0.000 0.399 121 T N -3.123 111.425 114.554 -0.011 0.000 3.163 121 T HA -0.008 4.342 4.350 -0.001 0.000 0.260 121 T C 1.084 175.777 174.700 -0.011 0.000 1.156 121 T CA 0.657 62.749 62.100 -0.014 0.000 1.072 121 T CB 0.009 68.872 68.868 -0.008 0.000 0.937 121 T HN 0.210 nan 8.240 nan 0.000 0.528 122 N N 0.817 119.512 118.700 -0.008 0.000 2.280 122 N HA 0.043 4.782 4.740 -0.001 0.000 0.192 122 N C -0.321 175.189 175.510 -0.000 0.000 1.109 122 N CA 0.076 53.126 53.050 -0.001 0.000 0.855 122 N CB 0.258 38.748 38.487 0.004 0.000 0.974 122 N HN 0.350 nan 8.380 nan 0.000 0.482 123 T N 3.591 118.133 114.554 -0.020 0.000 2.822 123 T HA 0.038 4.387 4.350 -0.001 0.000 0.288 123 T C -2.439 172.272 174.700 0.018 0.000 0.991 123 T CA -0.474 61.605 62.100 -0.034 0.000 1.176 123 T CB 0.814 69.591 68.868 -0.151 0.000 0.951 123 T HN 0.119 nan 8.240 nan 0.000 0.526 124 P HA 0.185 nan 4.420 nan 0.000 0.268 124 P C -2.335 175.066 177.300 0.168 0.000 1.204 124 P CA -1.280 61.883 63.100 0.104 0.000 0.768 124 P CB -0.213 31.551 31.700 0.107 0.000 0.842 125 P HA 0.296 nan 4.420 nan 0.000 0.267 125 P C 0.341 177.732 177.300 0.152 0.000 1.200 125 P CA 0.722 63.897 63.100 0.125 0.000 0.772 125 P CB 0.403 32.142 31.700 0.064 0.000 0.855 126 G N 1.285 110.192 108.800 0.179 0.000 2.343 126 G HA2 0.073 4.033 3.960 -0.001 0.000 0.289 126 G HA3 0.073 4.033 3.960 -0.001 0.000 0.289 126 G C -1.826 173.112 174.900 0.064 0.000 1.295 126 G CA -0.741 44.388 45.100 0.048 0.000 0.869 126 G HN 0.423 nan 8.290 nan 0.000 0.522 127 N N 0.360 118.986 118.700 -0.124 0.000 2.444 127 N HA 0.503 5.242 4.740 -0.001 0.000 0.262 127 N C -1.424 173.956 175.510 -0.216 0.000 0.974 127 N CA -0.051 52.964 53.050 -0.058 0.000 0.933 127 N CB 1.433 39.889 38.487 -0.052 0.000 1.137 127 N HN 0.407 nan 8.380 nan 0.000 0.498 128 Y N 0.374 120.672 120.300 -0.004 0.000 2.387 128 Y HA 0.405 4.955 4.550 -0.001 0.000 0.336 128 Y C 0.709 176.609 175.900 0.000 0.000 1.067 128 Y CA -0.444 57.656 58.100 0.001 0.000 1.114 128 Y CB 1.888 40.349 38.460 0.001 0.000 1.208 128 Y HN 0.225 nan 8.280 nan 0.000 0.458 129 T N 4.024 118.651 114.554 0.121 0.000 2.909 129 T HA 0.537 4.887 4.350 -0.001 0.000 0.299 129 T C -1.801 172.937 174.700 0.064 0.000 1.073 129 T CA -0.662 61.478 62.100 0.067 0.000 0.999 129 T CB 1.701 70.585 68.868 0.026 0.000 1.098 129 T HN 0.402 nan 8.240 nan 0.000 0.477 130 L N 2.461 123.701 121.223 0.028 0.000 2.446 130 L HA 0.632 4.971 4.340 -0.001 0.000 0.268 130 L C -0.753 176.107 176.870 -0.017 0.000 0.975 130 L CA -0.021 54.820 54.840 0.001 0.000 0.848 130 L CB 1.615 43.656 42.059 -0.030 0.000 1.225 130 L HN 0.664 nan 8.230 nan 0.000 0.410 131 T N 6.192 120.744 114.554 -0.004 0.000 2.795 131 T HA 0.674 5.023 4.350 -0.001 0.000 0.282 131 T C -0.363 174.331 174.700 -0.009 0.000 0.980 131 T CA -0.236 61.864 62.100 0.000 0.000 1.012 131 T CB 0.931 69.811 68.868 0.021 0.000 0.936 131 T HN 0.463 nan 8.240 nan 0.000 0.457 132 L N 2.872 124.085 121.223 -0.016 0.000 2.381 132 L HA 0.509 4.848 4.340 -0.001 0.000 0.274 132 L C 0.079 176.969 176.870 0.034 0.000 0.988 132 L CA -0.790 54.036 54.840 -0.023 0.000 0.824 132 L CB 2.138 44.154 42.059 -0.071 0.000 1.263 132 L HN 0.583 nan 8.230 nan 0.000 0.410 133 T N 1.290 115.881 114.554 0.062 0.000 2.824 133 T HA 0.492 4.841 4.350 -0.001 0.000 0.280 133 T C 0.370 175.224 174.700 0.256 0.000 0.995 133 T CA -0.523 61.666 62.100 0.149 0.000 1.009 133 T CB 1.741 70.720 68.868 0.186 0.000 0.955 133 T HN 0.692 nan 8.240 nan 0.000 0.452 134 G N 0.654 109.609 108.800 0.257 0.000 2.467 134 G HA2 0.619 4.579 3.960 -0.001 0.000 0.257 134 G HA3 0.619 4.579 3.960 -0.001 0.000 0.257 134 G C 0.140 175.252 174.900 0.354 0.000 1.227 134 G CA 0.008 45.294 45.100 0.310 0.000 0.835 134 G HN 1.027 nan 8.290 nan 0.000 0.556 135 G N -0.315 108.704 108.800 0.365 0.000 2.364 135 G HA2 0.593 4.552 3.960 -0.001 0.000 0.286 135 G HA3 0.593 4.552 3.960 -0.001 0.000 0.286 135 G C -1.529 173.478 174.900 0.179 0.000 1.241 135 G CA -0.203 44.910 45.100 0.022 0.000 0.887 135 G HN 1.353 nan 8.290 nan 0.000 0.484 136 Y N -2.180 118.072 120.300 -0.080 0.000 2.581 136 Y HA 0.808 5.357 4.550 -0.001 0.000 0.345 136 Y C -0.954 175.020 175.900 0.123 0.000 1.036 136 Y CA -2.105 56.042 58.100 0.079 0.000 1.042 136 Y CB 1.879 40.345 38.460 0.010 0.000 1.289 136 Y HN 0.724 nan 8.280 nan 0.000 0.471 137 W N 3.059 124.466 121.300 0.178 0.000 2.429 137 W HA 0.791 5.451 4.660 -0.001 0.000 0.314 137 W C -1.505 174.998 176.519 -0.028 0.000 1.062 137 W CA -0.636 56.700 57.345 -0.015 0.000 1.211 137 W CB 1.653 30.923 29.460 -0.317 0.000 1.305 137 W HN 1.014 nan 8.180 nan 0.000 0.476 138 A N 0.000 122.453 122.820 -0.612 0.000 2.254 138 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 138 A CA 0.000 51.781 52.037 -0.427 0.000 0.836 138 A CB 0.000 18.928 19.000 -0.120 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486