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_E DATA FIRST_RESID 0 DATA SEQUENCE GSFTPSGTTG TTKLTVTEKC QVRVGDLTVA KTRGQLTDAA PIGPVTVQAL DATA SEQUENCE GCDARQVALK ADTDNFEXXX 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 0.000 174.243 174.900 -1.096 0.000 0.946 0 G CA 0.000 44.740 45.100 -0.599 0.000 0.502 1 S N 1.097 115.816 115.700 -1.635 0.000 2.533 1 S HA 0.765 5.235 4.470 -0.000 0.000 0.271 1 S C -1.161 172.988 174.600 -0.752 0.000 1.143 1 S CA -0.944 56.708 58.200 -0.913 0.000 0.891 1 S CB 1.911 64.848 63.200 -0.437 0.000 1.105 1 S HN 1.286 nan 8.310 nan 0.000 0.468 2 F N 2.319 122.033 119.950 -0.394 0.000 2.394 2 F HA 0.635 5.161 4.527 -0.000 0.000 0.340 2 F C -0.127 175.540 175.800 -0.221 0.000 1.105 2 F CA 0.105 58.019 58.000 -0.143 0.000 1.124 2 F CB 1.391 40.455 39.000 0.106 0.000 1.145 2 F HN 0.677 nan 8.300 nan 0.000 0.505 3 T N 7.521 121.328 114.554 -1.245 0.000 2.791 3 T HA 0.317 4.667 4.350 -0.000 0.000 0.288 3 T C -2.702 171.140 174.700 -1.430 0.000 0.999 3 T CA -1.412 59.983 62.100 -1.176 0.000 0.952 3 T CB 1.325 69.444 68.868 -1.249 0.000 0.938 3 T HN 0.304 nan 8.240 nan 0.000 0.444 4 P HA 0.284 nan 4.420 nan 0.000 0.270 4 P C -0.452 176.677 177.300 -0.285 0.000 1.242 4 P CA -0.029 62.824 63.100 -0.412 0.000 0.768 4 P CB 0.496 32.147 31.700 -0.081 0.000 0.820 5 S N 2.762 118.355 115.700 -0.178 0.000 2.689 5 S HA 0.603 5.073 4.470 -0.000 0.000 0.151 5 S C -0.472 174.168 174.600 0.066 0.000 1.155 5 S CA 0.020 58.199 58.200 -0.036 0.000 1.144 5 S CB -0.641 62.564 63.200 0.010 0.000 1.526 5 S HN 0.654 nan 8.310 nan 0.000 0.419 6 G N 1.395 110.242 108.800 0.078 0.000 2.324 6 G HA2 0.406 4.366 3.960 -0.000 0.000 0.293 6 G HA3 0.406 4.366 3.960 -0.000 0.000 0.293 6 G C -0.499 174.459 174.900 0.096 0.000 1.297 6 G CA 0.102 45.264 45.100 0.104 0.000 0.853 6 G HN 0.863 nan 8.290 nan 0.000 0.535 7 T N -2.076 112.534 114.554 0.093 0.000 2.824 7 T HA 0.690 5.040 4.350 -0.000 0.000 0.277 7 T C 0.108 174.859 174.700 0.085 0.000 0.975 7 T CA -0.059 62.087 62.100 0.076 0.000 0.966 7 T CB 1.619 70.523 68.868 0.059 0.000 1.054 7 T HN 0.636 nan 8.240 nan 0.000 0.533 8 T N 0.762 115.355 114.554 0.066 0.000 2.824 8 T HA 0.647 4.997 4.350 -0.000 0.000 0.280 8 T C 0.269 174.993 174.700 0.040 0.000 0.995 8 T CA -0.613 61.523 62.100 0.059 0.000 1.009 8 T CB 1.145 70.046 68.868 0.054 0.000 0.955 8 T HN 0.977 nan 8.240 nan 0.000 0.452 9 G N 1.612 110.431 108.800 0.031 0.000 2.416 9 G HA2 0.573 4.533 3.960 -0.000 0.000 0.324 9 G HA3 0.573 4.533 3.960 -0.000 0.000 0.324 9 G C -0.667 174.232 174.900 -0.002 0.000 1.194 9 G CA -0.573 44.534 45.100 0.012 0.000 0.922 9 G HN 0.623 nan 8.290 nan 0.000 0.467 10 T N 1.266 115.817 114.554 -0.005 0.000 2.786 10 T HA 0.482 4.832 4.350 -0.000 0.000 0.283 10 T C -0.091 174.598 174.700 -0.018 0.000 0.992 10 T CA -0.341 61.754 62.100 -0.009 0.000 0.954 10 T CB 1.537 70.406 68.868 0.001 0.000 0.934 10 T HN 0.357 nan 8.240 nan 0.000 0.440 11 T N 5.062 119.600 114.554 -0.026 0.000 2.753 11 T HA 0.339 4.689 4.350 -0.000 0.000 0.297 11 T C 0.046 174.742 174.700 -0.007 0.000 0.981 11 T CA -0.726 61.354 62.100 -0.033 0.000 0.956 11 T CB 0.374 69.205 68.868 -0.063 0.000 0.936 11 T HN 0.360 nan 8.240 nan 0.000 0.463 12 K N 2.786 123.186 120.400 -0.001 0.000 2.164 12 K HA 0.725 5.045 4.320 -0.000 0.000 0.258 12 K C -1.050 175.566 176.600 0.027 0.000 0.951 12 K CA -1.017 55.282 56.287 0.021 0.000 0.844 12 K CB 2.141 34.650 32.500 0.015 0.000 1.099 12 K HN 0.312 nan 8.250 nan 0.000 0.435 13 L N 0.708 121.970 121.223 0.065 0.000 2.493 13 L HA 0.319 4.659 4.340 -0.000 0.000 0.265 13 L C -1.335 175.610 176.870 0.124 0.000 0.954 13 L CA -0.025 54.855 54.840 0.066 0.000 0.844 13 L CB 2.550 44.630 42.059 0.036 0.000 1.302 13 L HN 0.512 nan 8.230 nan 0.000 0.405 14 T N 4.133 118.739 114.554 0.087 0.000 2.758 14 T HA 0.582 4.932 4.350 -0.000 0.000 0.285 14 T C -0.552 174.202 174.700 0.090 0.000 0.981 14 T CA -0.279 61.885 62.100 0.108 0.000 0.965 14 T CB 1.213 70.118 68.868 0.061 0.000 0.927 14 T HN 0.362 nan 8.240 nan 0.000 0.448 15 V N 4.747 124.745 119.914 0.139 0.000 2.439 15 V HA 0.691 4.811 4.120 -0.000 0.000 0.282 15 V C 0.746 176.882 176.094 0.070 0.000 1.039 15 V CA -0.470 61.870 62.300 0.066 0.000 0.913 15 V CB 1.516 33.340 31.823 0.002 0.000 0.983 15 V HN 1.108 nan 8.190 nan 0.000 0.460 16 T N 1.592 116.167 114.554 0.035 0.000 2.804 16 T HA 0.608 4.957 4.350 -0.000 0.000 0.290 16 T C -0.481 174.231 174.700 0.019 0.000 1.099 16 T CA -0.907 61.211 62.100 0.030 0.000 1.011 16 T CB 2.164 71.046 68.868 0.024 0.000 1.291 16 T HN 0.489 nan 8.240 nan 0.000 0.523 17 E N 0.324 120.534 120.200 0.016 0.000 2.790 17 E HA 0.281 4.630 4.350 -0.000 0.000 0.256 17 E C 1.005 177.610 176.600 0.007 0.000 1.246 17 E CA -0.986 55.420 56.400 0.011 0.000 1.041 17 E CB 0.661 30.368 29.700 0.011 0.000 1.272 17 E HN 0.567 nan 8.360 nan 0.000 0.603 18 K N 0.595 120.998 120.400 0.005 0.000 2.020 18 K HA -0.126 4.194 4.320 -0.000 0.000 0.212 18 K C 0.888 177.491 176.600 0.004 0.000 1.050 18 K CA 0.741 57.031 56.287 0.004 0.000 0.929 18 K CB -0.468 32.034 32.500 0.003 0.000 0.714 18 K HN 0.507 nan 8.250 nan 0.000 0.443 19 C N 3.402 122.705 119.300 0.005 0.000 2.595 19 C HA 0.172 4.632 4.460 -0.000 0.000 0.374 19 C C 0.079 175.073 174.990 0.006 0.000 1.250 19 C CA -0.400 58.621 59.018 0.005 0.000 1.595 19 C CB -1.340 26.403 27.740 0.005 0.000 2.257 19 C HN 0.319 nan 8.230 nan 0.000 0.568 20 Q N 4.329 124.132 119.800 0.006 0.000 2.325 20 Q HA 0.540 4.880 4.340 -0.000 0.000 0.262 20 Q C -1.113 174.891 176.000 0.006 0.000 0.968 20 Q CA -0.380 55.427 55.803 0.007 0.000 0.877 20 Q CB 1.451 30.193 28.738 0.007 0.000 1.253 20 Q HN 0.719 nan 8.270 nan 0.000 0.448 21 V N 5.487 125.405 119.914 0.007 0.000 2.275 21 V HA 0.365 4.485 4.120 -0.000 0.000 0.272 21 V C -0.298 175.800 176.094 0.006 0.000 1.028 21 V CA -0.602 61.701 62.300 0.006 0.000 0.810 21 V CB 0.962 32.788 31.823 0.005 0.000 1.043 21 V HN 0.695 nan 8.190 nan 0.000 0.453 22 R N 3.322 123.825 120.500 0.005 0.000 2.248 22 R HA 0.531 4.871 4.340 -0.000 0.000 0.328 22 R C -0.748 175.555 176.300 0.004 0.000 1.067 22 R CA -0.284 55.819 56.100 0.005 0.000 0.924 22 R CB 1.251 31.554 30.300 0.004 0.000 1.013 22 R HN 0.515 nan 8.270 nan 0.000 0.454 23 V N 3.129 123.046 119.914 0.004 0.000 2.435 23 V HA 0.629 4.749 4.120 -0.000 0.000 0.290 23 V C 0.992 177.087 176.094 0.002 0.000 1.030 23 V CA -0.090 62.212 62.300 0.003 0.000 0.881 23 V CB 1.142 32.966 31.823 0.003 0.000 0.983 23 V HN 1.071 nan 8.190 nan 0.000 0.445 24 G N 4.454 113.255 108.800 0.002 0.000 2.593 24 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.237 24 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.237 24 G C -0.526 174.375 174.900 0.001 0.000 1.312 24 G CA -0.201 44.900 45.100 0.001 0.000 0.896 24 G HN 0.704 nan 8.290 nan 0.000 0.574 25 D N 0.094 120.494 120.400 0.001 0.000 2.400 25 D HA 0.355 4.995 4.640 -0.000 0.000 0.238 25 D C 1.019 177.320 176.300 0.001 0.000 1.157 25 D CA -0.031 53.969 54.000 0.000 0.000 0.889 25 D CB 0.985 41.785 40.800 0.000 0.000 1.199 25 D HN 0.743 nan 8.370 nan 0.000 0.436 26 L N 1.867 123.090 121.223 0.000 0.000 2.525 26 L HA 0.181 4.521 4.340 -0.000 0.000 0.278 26 L C 0.293 177.163 176.870 -0.000 0.000 1.218 26 L CA 0.768 55.608 54.840 -0.000 0.000 0.878 26 L CB 0.204 42.262 42.059 -0.001 0.000 1.127 26 L HN 0.558 nan 8.230 nan 0.000 0.492 27 T N 1.224 115.778 114.554 0.001 0.000 2.843 27 T HA 0.504 4.854 4.350 -0.000 0.000 0.302 27 T C -0.552 174.148 174.700 0.001 0.000 1.232 27 T CA -0.882 61.219 62.100 0.001 0.000 1.009 27 T CB 0.888 69.759 68.868 0.004 0.000 1.254 27 T HN 0.385 nan 8.240 nan 0.000 0.504 28 V N 1.573 121.487 119.914 -0.001 0.000 2.425 28 V HA 0.542 4.662 4.120 -0.000 0.000 0.276 28 V C 0.669 176.766 176.094 0.006 0.000 1.017 28 V CA 0.189 62.488 62.300 -0.003 0.000 1.062 28 V CB -0.703 31.114 31.823 -0.010 0.000 0.997 28 V HN 1.235 nan 8.190 nan 0.000 0.476 29 A N 6.282 129.105 122.820 0.004 0.000 2.449 29 A HA 0.910 5.230 4.320 -0.000 0.000 0.302 29 A C -0.530 177.056 177.584 0.002 0.000 1.048 29 A CA -0.901 51.142 52.037 0.010 0.000 0.708 29 A CB 1.768 20.775 19.000 0.012 0.000 1.274 29 A HN 0.744 nan 8.150 nan 0.000 0.410 30 K N 0.397 120.798 120.400 0.001 0.000 2.536 30 K HA 0.623 4.943 4.320 -0.000 0.000 0.269 30 K C -0.707 175.890 176.600 -0.006 0.000 0.965 30 K CA -0.694 55.589 56.287 -0.007 0.000 0.860 30 K CB 2.232 34.722 32.500 -0.018 0.000 1.423 30 K HN 0.835 nan 8.250 nan 0.000 0.438 31 T N -1.595 112.955 114.554 -0.007 0.000 2.909 31 T HA 0.203 4.553 4.350 -0.000 0.000 0.289 31 T C 1.128 175.819 174.700 -0.015 0.000 1.005 31 T CA -0.753 61.343 62.100 -0.005 0.000 1.084 31 T CB 0.974 69.841 68.868 -0.002 0.000 0.975 31 T HN 0.663 nan 8.240 nan 0.000 0.509 32 R N 1.843 122.334 120.500 -0.015 0.000 2.139 32 R HA -0.066 4.274 4.340 -0.000 0.000 0.243 32 R C 2.436 178.724 176.300 -0.020 0.000 1.145 32 R CA 1.468 57.552 56.100 -0.026 0.000 0.976 32 R CB -1.326 28.963 30.300 -0.017 0.000 0.866 32 R HN 0.780 nan 8.270 nan 0.000 0.449 33 G N 1.132 109.925 108.800 -0.011 0.000 2.498 33 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 33 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 33 G C 1.251 176.146 174.900 -0.008 0.000 1.119 33 G CA 0.206 45.301 45.100 -0.008 0.000 0.766 33 G HN 0.401 nan 8.290 nan 0.000 0.552 34 Q N -0.592 119.201 119.800 -0.011 0.000 2.424 34 Q HA 0.252 4.591 4.340 -0.000 0.000 0.204 34 Q C 1.053 177.046 176.000 -0.011 0.000 0.933 34 Q CA -0.161 55.636 55.803 -0.009 0.000 0.929 34 Q CB 0.139 28.871 28.738 -0.009 0.000 1.037 34 Q HN 0.398 nan 8.270 nan 0.000 0.511 35 L N 2.851 124.062 121.223 -0.020 0.000 2.650 35 L HA 0.078 4.418 4.340 -0.000 0.000 0.239 35 L C 0.484 177.350 176.870 -0.007 0.000 1.412 35 L CA -0.230 54.596 54.840 -0.024 0.000 1.219 35 L CB -1.260 40.770 42.059 -0.049 0.000 1.534 35 L HN 0.133 nan 8.230 nan 0.000 0.430 36 T N -4.261 110.294 114.554 0.002 0.000 2.899 36 T HA 0.161 4.511 4.350 -0.000 0.000 0.284 36 T C 0.014 174.724 174.700 0.016 0.000 1.004 36 T CA -0.931 61.173 62.100 0.007 0.000 1.043 36 T CB 1.774 70.645 68.868 0.005 0.000 1.013 36 T HN 0.159 nan 8.240 nan 0.000 0.518 37 D N 0.774 121.182 120.400 0.013 0.000 2.533 37 D HA 0.319 4.959 4.640 -0.000 0.000 0.236 37 D C 1.231 177.541 176.300 0.016 0.000 1.137 37 D CA 1.389 55.398 54.000 0.015 0.000 0.867 37 D CB -0.152 40.649 40.800 0.002 0.000 1.170 37 D HN 1.105 nan 8.370 nan 0.000 0.474 38 A N 2.277 125.116 122.820 0.031 0.000 3.383 38 A HA -0.154 4.166 4.320 -0.000 0.000 0.264 38 A C 0.951 178.601 177.584 0.110 0.000 1.154 38 A CA 0.923 52.974 52.037 0.023 0.000 1.179 38 A CB -2.329 16.638 19.000 -0.055 0.000 1.133 38 A HN 1.298 nan 8.150 nan 0.000 0.933 39 A N 0.784 123.663 122.820 0.098 0.000 2.520 39 A HA 0.507 4.827 4.320 -0.000 0.000 0.245 39 A C -1.429 176.247 177.584 0.152 0.000 1.072 39 A CA -0.102 51.995 52.037 0.100 0.000 0.761 39 A CB -0.220 18.807 19.000 0.045 0.000 1.004 39 A HN 0.527 nan 8.150 nan 0.000 0.499 40 P HA 0.200 nan 4.420 nan 0.000 0.276 40 P C 0.294 177.549 177.300 -0.075 0.000 1.230 40 P CA 0.066 63.183 63.100 0.028 0.000 0.776 40 P CB 0.904 32.633 31.700 0.048 0.000 0.888 41 I N 1.065 121.530 120.570 -0.175 0.000 3.039 41 I HA 0.292 4.462 4.170 -0.000 0.000 0.270 41 I C 1.163 177.198 176.117 -0.137 0.000 1.150 41 I CA 0.666 61.889 61.300 -0.128 0.000 1.448 41 I CB 0.203 38.132 38.000 -0.117 0.000 1.197 41 I HN 0.523 nan 8.210 nan 0.000 0.450 42 G N 1.321 109.998 108.800 -0.206 0.000 2.361 42 G HA2 0.279 4.239 3.960 -0.000 0.000 0.299 42 G HA3 0.279 4.239 3.960 -0.000 0.000 0.299 42 G C -3.245 171.531 174.900 -0.207 0.000 1.544 42 G CA -0.613 44.389 45.100 -0.164 0.000 0.860 42 G HN -0.273 nan 8.290 nan 0.000 0.610 43 P HA 0.643 nan 4.420 nan 0.000 0.287 43 P C -0.818 176.420 177.300 -0.103 0.000 1.270 43 P CA -0.697 62.322 63.100 -0.135 0.000 0.844 43 P CB 2.356 34.004 31.700 -0.087 0.000 1.068 44 V N 1.667 121.526 119.914 -0.092 0.000 2.380 44 V HA 0.215 4.335 4.120 -0.000 0.000 0.286 44 V C 0.628 176.709 176.094 -0.022 0.000 1.015 44 V CA -0.534 61.729 62.300 -0.062 0.000 0.834 44 V CB 1.170 32.942 31.823 -0.085 0.000 1.009 44 V HN 0.727 nan 8.190 nan 0.000 0.428 45 T N 2.562 117.105 114.554 -0.017 0.000 2.901 45 T HA 0.570 4.920 4.350 -0.000 0.000 0.301 45 T C -0.361 174.351 174.700 0.021 0.000 1.012 45 T CA -0.370 61.721 62.100 -0.015 0.000 1.135 45 T CB 1.324 70.175 68.868 -0.028 0.000 0.936 45 T HN 0.324 nan 8.240 nan 0.000 0.539 46 V N 3.964 123.885 119.914 0.013 0.000 2.577 46 V HA 0.456 4.576 4.120 -0.000 0.000 0.303 46 V C -0.760 175.333 176.094 -0.002 0.000 1.042 46 V CA -0.806 61.552 62.300 0.096 0.000 0.872 46 V CB 1.836 33.867 31.823 0.347 0.000 0.998 46 V HN 0.898 nan 8.190 nan 0.000 0.423 47 Q N 3.267 123.098 119.800 0.052 0.000 2.337 47 Q HA 0.652 4.992 4.340 -0.000 0.000 0.260 47 Q C -0.417 175.632 176.000 0.083 0.000 0.982 47 Q CA -0.170 55.644 55.803 0.018 0.000 0.734 47 Q CB 2.422 31.155 28.738 -0.007 0.000 1.272 47 Q HN 0.900 nan 8.270 nan 0.000 0.461 48 A N 2.963 125.851 122.820 0.114 0.000 2.295 48 A HA 0.867 5.187 4.320 -0.000 0.000 0.318 48 A C -0.738 176.899 177.584 0.087 0.000 1.134 48 A CA -0.330 51.791 52.037 0.140 0.000 0.827 48 A CB 0.685 19.812 19.000 0.213 0.000 1.136 48 A HN 0.559 nan 8.150 nan 0.000 0.493 49 L N 0.430 121.700 121.223 0.078 0.000 2.464 49 L HA 0.645 4.985 4.340 -0.000 0.000 0.266 49 L C 0.827 177.721 176.870 0.039 0.000 0.965 49 L CA 0.541 55.410 54.840 0.048 0.000 0.833 49 L CB 2.038 44.120 42.059 0.038 0.000 1.296 49 L HN 1.393 nan 8.230 nan 0.000 0.405 50 G N 1.248 110.061 108.800 0.021 0.000 2.198 50 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.257 50 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.257 50 G C 0.269 175.156 174.900 -0.021 0.000 1.042 50 G CA 0.290 45.390 45.100 -0.001 0.000 0.791 50 G HN 0.682 nan 8.290 nan 0.000 0.502 51 C N 1.240 120.538 119.300 -0.004 0.000 2.638 51 C HA 0.272 4.732 4.460 -0.000 0.000 0.282 51 C C 1.937 176.913 174.990 -0.024 0.000 1.473 51 C CA -0.293 58.709 59.018 -0.028 0.000 1.781 51 C CB -0.721 27.038 27.740 0.033 0.000 2.780 51 C HN 0.717 nan 8.230 nan 0.000 0.531 52 D N 1.679 122.064 120.400 -0.024 0.000 2.218 52 D HA -0.124 4.516 4.640 -0.000 0.000 0.204 52 D C 1.378 177.657 176.300 -0.035 0.000 0.976 52 D CA 1.398 55.388 54.000 -0.017 0.000 0.853 52 D CB 0.176 40.967 40.800 -0.015 0.000 0.939 52 D HN 0.531 nan 8.370 nan 0.000 0.481 53 A N -0.116 122.665 122.820 -0.066 0.000 2.594 53 A HA 0.291 4.611 4.320 -0.000 0.000 0.287 53 A C 0.384 177.902 177.584 -0.110 0.000 1.227 53 A CA -0.498 51.492 52.037 -0.077 0.000 0.952 53 A CB 0.424 19.376 19.000 -0.080 0.000 1.161 53 A HN -0.099 nan 8.150 nan 0.000 0.524 54 R N -0.379 120.054 120.500 -0.111 0.000 2.836 54 R HA 0.462 4.802 4.340 -0.000 0.000 0.269 54 R C -1.114 175.168 176.300 -0.030 0.000 1.010 54 R CA -0.542 55.481 56.100 -0.127 0.000 0.930 54 R CB 0.779 30.887 30.300 -0.320 0.000 1.218 54 R HN 0.411 nan 8.270 nan 0.000 0.473 55 Q N 0.892 120.717 119.800 0.040 0.000 2.398 55 Q HA 0.315 4.654 4.340 -0.000 0.000 0.251 55 Q C -0.259 175.817 176.000 0.128 0.000 0.999 55 Q CA -0.565 55.266 55.803 0.048 0.000 0.874 55 Q CB 1.847 30.633 28.738 0.081 0.000 1.215 55 Q HN 0.216 nan 8.270 nan 0.000 0.470 56 V N 2.193 122.142 119.914 0.057 0.000 2.814 56 V HA 0.217 4.337 4.120 -0.000 0.000 0.307 56 V C 0.212 176.432 176.094 0.210 0.000 1.089 56 V CA 0.608 63.013 62.300 0.175 0.000 1.212 56 V CB 0.651 32.607 31.823 0.222 0.000 0.912 56 V HN 0.863 nan 8.190 nan 0.000 0.497 57 A N 6.018 129.095 122.820 0.429 0.000 2.606 57 A HA 0.840 5.160 4.320 -0.000 0.000 0.293 57 A C -1.671 176.251 177.584 0.564 0.000 1.082 57 A CA -0.605 51.762 52.037 0.549 0.000 0.685 57 A CB 1.646 21.059 19.000 0.687 0.000 1.284 57 A HN 0.550 nan 8.150 nan 0.000 0.408 58 L N 1.317 122.784 121.223 0.407 0.000 2.381 58 L HA 0.564 4.904 4.340 -0.000 0.000 0.274 58 L C -0.189 176.618 176.870 -0.106 0.000 0.988 58 L CA -0.297 54.657 54.840 0.191 0.000 0.824 58 L CB 1.560 43.718 42.059 0.164 0.000 1.263 58 L HN 0.936 nan 8.230 nan 0.000 0.410 59 K N 2.165 122.349 120.400 -0.360 0.000 2.244 59 K HA 0.780 5.100 4.320 -0.000 0.000 0.260 59 K C -0.442 176.045 176.600 -0.188 0.000 0.951 59 K CA -0.405 55.575 56.287 -0.513 0.000 0.826 59 K CB 1.988 33.816 32.500 -1.121 0.000 1.108 59 K HN 0.733 nan 8.250 nan 0.000 0.433 60 A N 3.575 126.343 122.820 -0.087 0.000 2.302 60 A HA 0.242 4.562 4.320 -0.000 0.000 0.285 60 A C -0.678 177.022 177.584 0.193 0.000 1.105 60 A CA -0.547 51.530 52.037 0.066 0.000 0.816 60 A CB 0.394 19.527 19.000 0.222 0.000 1.067 60 A HN 0.858 nan 8.150 nan 0.000 0.489 61 D N 0.779 121.271 120.400 0.155 0.000 2.423 61 D HA 0.192 4.832 4.640 -0.000 0.000 0.238 61 D C 1.450 177.870 176.300 0.201 0.000 1.142 61 D CA 0.830 54.921 54.000 0.152 0.000 0.884 61 D CB 0.705 41.550 40.800 0.076 0.000 1.199 61 D HN 0.539 nan 8.370 nan 0.000 0.438 62 T N 0.732 115.364 114.554 0.130 0.000 2.721 62 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 62 T C 0.856 175.387 174.700 -0.282 0.000 1.038 62 T CA 1.212 63.245 62.100 -0.113 0.000 1.145 62 T CB -0.081 68.752 68.868 -0.059 0.000 0.858 62 T HN 0.426 nan 8.240 nan 0.000 0.459 63 D N 0.852 121.198 120.400 -0.091 0.000 2.349 63 D HA 0.040 4.680 4.640 -0.000 0.000 0.224 63 D C 1.258 177.550 176.300 -0.013 0.000 1.029 63 D CA 0.300 54.281 54.000 -0.030 0.000 0.879 63 D CB -0.093 40.721 40.800 0.022 0.000 0.906 63 D HN 0.348 nan 8.370 nan 0.000 0.528 64 N N 0.038 118.642 118.700 -0.159 0.000 2.184 64 N HA 0.080 4.820 4.740 -0.000 0.000 0.206 64 N C -0.152 174.851 175.510 -0.845 0.000 1.151 64 N CA -0.046 52.770 53.050 -0.389 0.000 0.878 64 N CB 1.018 39.461 38.487 -0.073 0.000 1.014 64 N HN 0.197 nan 8.380 nan 0.000 0.512 65 F N -1.041 118.468 119.950 -0.734 0.000 2.686 65 F HA 0.708 5.235 4.527 -0.000 0.000 0.311 65 F C -0.781 174.944 175.800 -0.125 0.000 1.128 65 F CA -0.813 56.833 58.000 -0.590 0.000 0.946 65 F CB 1.580 40.339 39.000 -0.402 0.000 1.336 65 F HN -0.297 nan 8.300 nan 0.000 0.457 71 F N 0.063 120.145 119.950 0.219 0.000 2.725 71 F HA 0.705 5.232 4.527 -0.000 0.000 0.311 71 F C -2.216 173.593 175.800 0.015 0.000 1.121 71 F CA -1.277 56.730 58.000 0.012 0.000 0.978 71 F CB 0.207 39.021 39.000 -0.310 0.000 1.274 71 F HN 0.254 nan 8.300 nan 0.000 0.440 72 L N 2.797 124.178 121.223 0.263 0.000 2.436 72 L HA 0.587 4.927 4.340 -0.000 0.000 0.265 72 L C -0.375 176.724 176.870 0.382 0.000 1.168 72 L CA -0.179 54.807 54.840 0.243 0.000 0.815 72 L CB 1.036 43.211 42.059 0.194 0.000 1.109 72 L HN 0.702 nan 8.230 nan 0.000 0.462 73 I N 0.784 121.525 120.570 0.286 0.000 2.498 73 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 73 I C -0.004 176.072 176.117 -0.069 0.000 1.032 73 I CA -0.126 61.284 61.300 0.183 0.000 1.073 73 I CB 1.805 39.908 38.000 0.172 0.000 1.251 73 I HN 0.711 nan 8.210 nan 0.000 0.426 74 S N 3.961 119.449 115.700 -0.354 0.000 2.576 74 S HA 0.085 4.555 4.470 -0.000 0.000 0.272 74 S C 0.703 175.126 174.600 -0.296 0.000 1.352 74 S CA -0.345 57.450 58.200 -0.676 0.000 1.021 74 S CB 0.493 63.274 63.200 -0.698 0.000 0.887 74 S HN 0.642 nan 8.310 nan 0.000 0.542 75 D N 1.361 121.606 120.400 -0.259 0.000 2.190 75 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 75 D C 1.671 177.908 176.300 -0.104 0.000 0.992 75 D CA 1.793 55.710 54.000 -0.138 0.000 0.854 75 D CB -0.594 40.139 40.800 -0.111 0.000 0.936 75 D HN 0.915 nan 8.370 nan 0.000 0.462 76 N N -0.325 118.303 118.700 -0.121 0.000 2.398 76 N HA -0.088 4.652 4.740 -0.000 0.000 0.188 76 N C 0.443 175.912 175.510 -0.068 0.000 1.122 76 N CA 0.166 53.167 53.050 -0.082 0.000 0.866 76 N CB -0.069 38.372 38.487 -0.076 0.000 0.970 76 N HN 0.039 nan 8.380 nan 0.000 0.462 77 N N -0.056 118.599 118.700 -0.075 0.000 2.800 77 N HA -0.244 4.496 4.740 -0.000 0.000 0.250 77 N C 0.705 176.186 175.510 -0.048 0.000 1.078 77 N CA 0.418 53.441 53.050 -0.044 0.000 0.804 77 N CB -0.526 37.945 38.487 -0.026 0.000 1.135 77 N HN 0.549 nan 8.380 nan 0.000 0.565 78 R N 0.197 120.657 120.500 -0.068 0.000 2.121 78 R HA 0.096 4.435 4.340 -0.000 0.000 0.206 78 R C -0.492 175.768 176.300 -0.065 0.000 1.094 78 R CA 0.534 56.597 56.100 -0.061 0.000 1.055 78 R CB 0.263 30.533 30.300 -0.051 0.000 0.964 78 R HN 0.166 nan 8.270 nan 0.000 0.473 79 D N 1.792 122.160 120.400 -0.054 0.000 2.210 79 D HA 0.165 4.805 4.640 -0.000 0.000 0.249 79 D C -0.733 175.609 176.300 0.070 0.000 1.078 79 D CA 0.081 54.096 54.000 0.024 0.000 0.875 79 D CB 1.862 42.745 40.800 0.138 0.000 1.175 79 D HN 0.065 nan 8.370 nan 0.000 0.440 80 K N 0.947 121.301 120.400 -0.077 0.000 2.203 80 K HA 0.525 4.845 4.320 -0.000 0.000 0.251 80 K C -0.730 175.741 176.600 -0.215 0.000 0.944 80 K CA -1.011 55.102 56.287 -0.291 0.000 0.829 80 K CB 1.996 33.895 32.500 -1.002 0.000 1.125 80 K HN 0.119 nan 8.250 nan 0.000 0.430 81 L N 3.345 124.472 121.223 -0.160 0.000 2.462 81 L HA 0.310 4.650 4.340 -0.000 0.000 0.255 81 L C -1.533 175.326 176.870 -0.019 0.000 1.076 81 L CA -0.423 54.334 54.840 -0.138 0.000 0.920 81 L CB 0.092 42.004 42.059 -0.246 0.000 1.214 81 L HN 0.470 nan 8.230 nan 0.000 0.472 82 Y N 3.445 123.813 120.300 0.112 0.000 2.810 82 Y HA 0.335 4.885 4.550 -0.000 0.000 0.332 82 Y C 0.887 176.864 175.900 0.128 0.000 1.243 82 Y CA 0.754 58.962 58.100 0.180 0.000 1.537 82 Y CB 0.400 38.931 38.460 0.118 0.000 1.265 82 Y HN 0.480 nan 8.280 nan 0.000 0.572 83 V N 0.525 120.611 119.914 0.288 0.000 3.141 83 V HA 0.632 4.752 4.120 -0.000 0.000 0.312 83 V C -0.924 175.267 176.094 0.162 0.000 1.157 83 V CA -1.224 61.178 62.300 0.170 0.000 1.041 83 V CB 2.519 34.387 31.823 0.075 0.000 1.071 83 V HN 0.670 nan 8.190 nan 0.000 0.441 84 N N 1.178 119.946 118.700 0.114 0.000 2.321 84 N HA 0.639 5.379 4.740 -0.000 0.000 0.299 84 N C -1.189 174.304 175.510 -0.028 0.000 1.048 84 N CA -0.291 52.804 53.050 0.075 0.000 0.836 84 N CB 2.147 40.689 38.487 0.091 0.000 1.269 84 N HN 0.758 nan 8.380 nan 0.000 0.486 85 I N 1.874 122.290 120.570 -0.257 0.000 2.339 85 I HA 0.388 4.557 4.170 -0.000 0.000 0.290 85 I C 0.322 176.133 176.117 -0.510 0.000 0.994 85 I CA -0.458 60.500 61.300 -0.571 0.000 1.191 85 I CB 1.138 38.432 38.000 -1.177 0.000 1.343 85 I HN 0.213 nan 8.210 nan 0.000 0.458 86 R N 8.723 129.087 120.500 -0.227 0.000 2.522 86 R HA 0.445 4.785 4.340 -0.000 0.000 0.283 86 R C -2.887 173.386 176.300 -0.045 0.000 1.074 86 R CA -1.474 54.585 56.100 -0.068 0.000 0.925 86 R CB 2.447 32.771 30.300 0.040 0.000 1.205 86 R HN 0.220 nan 8.270 nan 0.000 0.436 87 P HA -0.003 nan 4.420 nan 0.000 0.269 87 P C 0.481 177.842 177.300 0.102 0.000 1.215 87 P CA 0.032 63.109 63.100 -0.038 0.000 0.780 87 P CB 1.020 32.633 31.700 -0.146 0.000 0.898 88 T N -2.214 112.438 114.554 0.162 0.000 3.055 88 T HA -0.081 4.269 4.350 -0.000 0.000 0.265 88 T C 0.577 175.365 174.700 0.146 0.000 1.111 88 T CA 0.045 62.230 62.100 0.141 0.000 1.118 88 T CB -0.045 68.893 68.868 0.116 0.000 0.909 88 T HN 0.316 nan 8.240 nan 0.000 0.501 89 D N 3.815 124.343 120.400 0.213 0.000 2.157 89 D HA -0.296 nan 4.640 nan 0.000 0.197 89 D C 0.873 177.260 176.300 0.144 0.000 0.995 89 D CA 1.031 55.157 54.000 0.210 0.000 0.860 89 D CB -0.143 40.836 40.800 0.299 0.000 1.016 89 D HN 0.219 8.800 8.370 0.256 -0.058 0.452 90 N N 0.068 118.846 118.700 0.131 0.000 2.672 90 N HA 0.091 4.831 4.740 -0.000 0.000 0.295 90 N C -0.710 174.884 175.510 0.139 0.000 1.924 90 N CA -0.037 53.084 53.050 0.119 0.000 0.851 90 N CB 1.022 39.552 38.487 0.071 0.000 1.281 90 N HN 0.086 nan 8.380 nan 0.000 0.494 91 S N 1.346 117.164 115.700 0.196 0.000 2.542 91 S HA -0.127 4.343 4.470 -0.000 0.000 0.287 91 S C 1.019 175.743 174.600 0.206 0.000 1.315 91 S CA -0.569 57.737 58.200 0.177 0.000 1.037 91 S CB 0.603 63.924 63.200 0.202 0.000 0.822 91 S HN -0.081 nan 8.310 nan 0.000 0.513 92 A N 3.607 126.441 122.820 0.022 0.000 2.404 92 A HA 0.396 4.716 4.320 -0.000 0.000 0.273 92 A C -0.896 176.537 177.584 -0.251 0.000 1.144 92 A CA -0.336 51.674 52.037 -0.045 0.000 0.806 92 A CB 0.134 19.073 19.000 -0.102 0.000 1.080 92 A HN 0.430 nan 8.150 nan 0.000 0.509 93 W N 0.397 121.441 121.300 -0.427 0.000 2.882 93 W HA 0.647 5.307 4.660 -0.000 0.000 0.345 93 W C -0.113 175.934 176.519 -0.786 0.000 1.125 93 W CA -0.139 56.741 57.345 -0.775 0.000 1.167 93 W CB 1.978 30.688 29.460 -1.251 0.000 1.431 93 W HN 0.559 nan 8.180 nan 0.000 0.543 94 T N 0.943 114.941 114.554 -0.927 0.000 2.893 94 T HA 0.565 4.915 4.350 -0.000 0.000 0.291 94 T C -0.810 173.429 174.700 -0.768 0.000 1.028 94 T CA -0.645 60.939 62.100 -0.859 0.000 0.995 94 T CB 1.658 69.885 68.868 -1.068 0.000 1.051 94 T HN 0.160 nan 8.240 nan 0.000 0.470 95 T N 2.716 117.106 114.554 -0.274 0.000 2.771 95 T HA 0.532 4.881 4.350 -0.000 0.000 0.281 95 T C -0.959 173.684 174.700 -0.095 0.000 0.982 95 T CA -0.522 61.575 62.100 -0.005 0.000 0.978 95 T CB 0.809 69.800 68.868 0.205 0.000 0.930 95 T HN 0.536 nan 8.240 nan 0.000 0.447 96 D N 3.155 123.516 120.400 -0.065 0.000 2.386 96 D HA 0.194 4.834 4.640 -0.000 0.000 0.247 96 D C -0.082 176.209 176.300 -0.015 0.000 1.336 96 D CA -0.496 53.493 54.000 -0.019 0.000 0.976 96 D CB 0.332 41.128 40.800 -0.007 0.000 1.257 96 D HN 0.442 nan 8.370 nan 0.000 0.570 97 N N 3.245 121.911 118.700 -0.056 0.000 2.669 97 N HA -0.211 4.529 4.740 -0.000 0.000 0.266 97 N C 0.938 176.109 175.510 -0.566 0.000 1.024 97 N CA 2.089 55.086 53.050 -0.088 0.000 0.766 97 N CB -0.964 37.578 38.487 0.092 0.000 0.898 97 N HN 0.882 nan 8.380 nan 0.000 0.548 98 G N -2.007 106.218 108.800 -0.958 0.000 2.179 98 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 98 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 98 G C -0.016 174.614 174.900 -0.449 0.000 0.977 98 G CA 0.299 44.437 45.100 -1.603 0.000 0.641 98 G HN 0.812 nan 8.290 nan 0.000 0.533 99 V N 0.445 120.272 119.914 -0.146 0.000 2.459 99 V HA 0.701 4.821 4.120 -0.000 0.000 0.295 99 V C -0.518 175.721 176.094 0.242 0.000 1.029 99 V CA -0.817 61.507 62.300 0.039 0.000 0.874 99 V CB 1.735 33.639 31.823 0.134 0.000 0.985 99 V HN 0.294 nan 8.190 nan 0.000 0.438 100 F N 7.452 127.442 119.950 0.066 0.000 2.359 100 F HA 0.629 5.156 4.527 -0.000 0.000 0.369 100 F C -0.396 175.565 175.800 0.268 0.000 1.084 100 F CA -1.143 56.896 58.000 0.064 0.000 1.096 100 F CB 0.557 39.499 39.000 -0.095 0.000 1.335 100 F HN 0.569 nan 8.300 nan 0.000 0.457 101 Y N 2.442 122.635 120.300 -0.178 0.000 2.487 101 Y HA 0.595 5.145 4.550 -0.000 0.000 0.337 101 Y C -0.532 174.936 175.900 -0.720 0.000 1.076 101 Y CA -1.581 56.358 58.100 -0.268 0.000 1.115 101 Y CB 0.862 39.149 38.460 -0.287 0.000 1.235 101 Y HN 0.339 nan 8.280 nan 0.000 0.468 102 K N 1.928 121.732 120.400 -0.993 0.000 2.298 102 K HA 0.168 4.488 4.320 -0.000 0.000 0.280 102 K C 0.207 176.445 176.600 -0.602 0.000 1.032 102 K CA -0.075 55.311 56.287 -1.501 0.000 0.958 102 K CB 0.486 31.987 32.500 -1.666 0.000 0.978 102 K HN 1.007 nan 8.250 nan 0.000 0.472 103 N N 1.424 119.785 118.700 -0.565 0.000 2.453 103 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 103 N C -0.299 175.106 175.510 -0.175 0.000 1.041 103 N CA 0.556 53.455 53.050 -0.252 0.000 0.900 103 N CB 0.157 38.505 38.487 -0.232 0.000 0.961 103 N HN 0.464 nan 8.380 nan 0.000 0.443 104 D N -0.020 120.231 120.400 -0.249 0.000 2.350 104 D HA 0.218 4.858 4.640 -0.000 0.000 0.238 104 D C -0.535 175.683 176.300 -0.137 0.000 0.989 104 D CA -0.767 53.141 54.000 -0.153 0.000 0.921 104 D CB 1.924 42.646 40.800 -0.130 0.000 1.297 104 D HN -0.145 nan 8.370 nan 0.000 0.490 105 V N -0.525 119.346 119.914 -0.072 0.000 2.953 105 V HA 0.983 5.103 4.120 -0.000 0.000 0.304 105 V C 0.524 176.604 176.094 -0.024 0.000 1.073 105 V CA 0.170 62.442 62.300 -0.047 0.000 1.064 105 V CB 0.590 32.392 31.823 -0.036 0.000 1.047 105 V HN 0.854 nan 8.190 nan 0.000 0.478 106 G N 1.679 110.480 108.800 0.003 0.000 2.316 106 G HA2 0.143 4.103 3.960 -0.000 0.000 0.468 106 G HA3 0.143 4.103 3.960 -0.000 0.000 0.468 106 G C -0.562 174.398 174.900 0.100 0.000 1.523 106 G CA -0.381 44.746 45.100 0.045 0.000 0.972 106 G HN 1.210 nan 8.290 nan 0.000 0.667 107 S N 0.874 116.634 115.700 0.100 0.000 3.900 107 S HA 0.243 4.713 4.470 -0.000 0.000 0.248 107 S C 0.066 174.778 174.600 0.187 0.000 1.310 107 S CA -0.193 58.083 58.200 0.126 0.000 0.915 107 S CB -0.287 62.956 63.200 0.071 0.000 1.588 107 S HN 0.580 nan 8.310 nan 0.000 0.472 108 W N 2.740 124.077 121.300 0.062 0.000 2.190 108 W HA 0.505 5.165 4.660 -0.000 0.000 0.330 108 W C 0.406 177.000 176.519 0.124 0.000 1.299 108 W CA -0.065 57.339 57.345 0.099 0.000 1.215 108 W CB 0.513 30.054 29.460 0.135 0.000 1.147 108 W HN 0.454 nan 8.180 nan 0.000 0.563 109 G N 2.820 111.205 108.800 -0.692 0.000 2.666 109 G HA2 0.672 4.632 3.960 -0.000 0.000 0.303 109 G HA3 0.672 4.632 3.960 -0.000 0.000 0.303 109 G C -0.868 173.213 174.900 -1.365 0.000 1.412 109 G CA -0.088 44.574 45.100 -0.729 0.000 0.979 109 G HN 1.028 nan 8.290 nan 0.000 0.507 110 G N 0.311 108.331 108.800 -1.299 0.000 2.428 110 G HA2 0.476 4.436 3.960 -0.000 0.000 0.304 110 G HA3 0.476 4.436 3.960 -0.000 0.000 0.304 110 G C -1.668 173.025 174.900 -0.346 0.000 1.303 110 G CA -0.760 43.756 45.100 -0.974 0.000 0.825 110 G HN 0.618 nan 8.290 nan 0.000 0.484 111 I N 1.141 121.698 120.570 -0.022 0.000 2.433 111 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 111 I C -0.547 175.649 176.117 0.133 0.000 1.001 111 I CA -0.646 60.683 61.300 0.049 0.000 1.119 111 I CB 1.637 39.643 38.000 0.010 0.000 1.289 111 I HN 0.244 nan 8.210 nan 0.000 0.438 112 I N 5.064 125.661 120.570 0.046 0.000 2.330 112 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 112 I C 0.751 176.780 176.117 -0.147 0.000 1.001 112 I CA -0.129 61.128 61.300 -0.072 0.000 1.193 112 I CB 1.423 39.327 38.000 -0.161 0.000 1.345 112 I HN 0.573 nan 8.210 nan 0.000 0.461 113 G N 7.342 116.054 108.800 -0.147 0.000 2.395 113 G HA2 0.560 4.520 3.960 -0.000 0.000 0.283 113 G HA3 0.560 4.520 3.960 -0.000 0.000 0.283 113 G C -0.314 174.261 174.900 -0.540 0.000 1.178 113 G CA -0.399 44.485 45.100 -0.359 0.000 0.837 113 G HN 0.413 nan 8.290 nan 0.000 0.518 114 I N 1.808 121.966 120.570 -0.685 0.000 2.355 114 I HA 0.360 4.530 4.170 -0.000 0.000 0.288 114 I C -0.900 174.853 176.117 -0.607 0.000 0.999 114 I CA -0.900 60.107 61.300 -0.488 0.000 1.163 114 I CB 0.717 38.539 38.000 -0.297 0.000 1.316 114 I HN 0.392 nan 8.210 nan 0.000 0.454 115 Y N 4.069 124.324 120.300 -0.076 0.000 2.570 115 Y HA 0.493 5.043 4.550 -0.000 0.000 0.345 115 Y C 0.300 176.188 175.900 -0.021 0.000 1.014 115 Y CA -1.287 56.786 58.100 -0.045 0.000 1.063 115 Y CB 1.484 39.919 38.460 -0.041 0.000 1.272 115 Y HN 0.154 nan 8.280 nan 0.000 0.477 116 V N 1.682 121.687 119.914 0.151 0.000 2.521 116 V HA -0.014 4.106 4.120 -0.000 0.000 0.286 116 V C -0.268 175.889 176.094 0.105 0.000 1.034 116 V CA 0.047 62.405 62.300 0.096 0.000 1.045 116 V CB 0.520 32.376 31.823 0.055 0.000 0.974 116 V HN 0.660 nan 8.190 nan 0.000 0.480 117 D N 4.461 124.934 120.400 0.120 0.000 2.479 117 D HA 0.506 5.146 4.640 -0.000 0.000 0.218 117 D C 0.392 176.737 176.300 0.074 0.000 1.131 117 D CA 1.138 55.200 54.000 0.103 0.000 0.916 117 D CB 0.291 41.178 40.800 0.144 0.000 1.022 117 D HN 1.005 nan 8.370 nan 0.000 0.515 118 G N 2.992 111.815 108.800 0.038 0.000 2.721 118 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 118 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 118 G C -0.436 174.478 174.900 0.024 0.000 1.236 118 G CA -0.967 44.143 45.100 0.017 0.000 0.786 118 G HN 0.429 nan 8.290 nan 0.000 0.616 119 Q N 0.417 120.223 119.800 0.010 0.000 2.283 119 Q HA 0.131 4.471 4.340 -0.000 0.000 0.301 119 Q C 0.916 176.924 176.000 0.013 0.000 1.063 119 Q CA 1.030 56.839 55.803 0.008 0.000 0.952 119 Q CB 0.505 29.243 28.738 0.001 0.000 1.166 119 Q HN 0.703 nan 8.270 nan 0.000 0.381 120 Q N 0.551 120.356 119.800 0.009 0.000 2.458 120 Q HA 0.074 4.414 4.340 -0.000 0.000 0.332 120 Q C 0.414 176.405 176.000 -0.015 0.000 0.825 120 Q CA 0.050 55.857 55.803 0.006 0.000 1.076 120 Q CB 0.604 29.353 28.738 0.018 0.000 1.394 120 Q HN 0.749 nan 8.270 nan 0.000 0.393 121 T N -3.093 111.455 114.554 -0.010 0.000 3.163 121 T HA -0.004 4.346 4.350 -0.000 0.000 0.260 121 T C 1.071 175.764 174.700 -0.011 0.000 1.156 121 T CA 0.651 62.743 62.100 -0.014 0.000 1.072 121 T CB -0.001 68.863 68.868 -0.008 0.000 0.937 121 T HN 0.199 nan 8.240 nan 0.000 0.528 122 N N 0.851 119.547 118.700 -0.007 0.000 2.280 122 N HA 0.045 4.785 4.740 -0.000 0.000 0.192 122 N C -0.329 175.181 175.510 0.000 0.000 1.109 122 N CA 0.072 53.122 53.050 -0.001 0.000 0.855 122 N CB 0.271 38.761 38.487 0.005 0.000 0.974 122 N HN 0.351 nan 8.380 nan 0.000 0.482 123 T N 3.524 118.066 114.554 -0.020 0.000 2.822 123 T HA 0.051 4.401 4.350 -0.000 0.000 0.288 123 T C -2.436 172.274 174.700 0.016 0.000 0.991 123 T CA -0.494 61.585 62.100 -0.035 0.000 1.176 123 T CB 0.862 69.638 68.868 -0.155 0.000 0.951 123 T HN 0.113 nan 8.240 nan 0.000 0.526 124 P HA 0.185 nan 4.420 nan 0.000 0.268 124 P C -2.354 175.047 177.300 0.168 0.000 1.204 124 P CA -1.288 61.875 63.100 0.105 0.000 0.768 124 P CB -0.224 31.542 31.700 0.110 0.000 0.842 125 P HA 0.289 nan 4.420 nan 0.000 0.267 125 P C 0.331 177.725 177.300 0.158 0.000 1.200 125 P CA 0.757 63.933 63.100 0.125 0.000 0.772 125 P CB 0.396 32.135 31.700 0.065 0.000 0.855 126 G N 1.421 110.336 108.800 0.193 0.000 2.343 126 G HA2 0.079 4.039 3.960 -0.000 0.000 0.289 126 G HA3 0.079 4.039 3.960 -0.000 0.000 0.289 126 G C -1.824 173.131 174.900 0.092 0.000 1.295 126 G CA -0.754 44.387 45.100 0.067 0.000 0.869 126 G HN 0.416 nan 8.290 nan 0.000 0.522 127 N N 0.347 118.988 118.700 -0.098 0.000 2.437 127 N HA 0.495 5.234 4.740 -0.000 0.000 0.259 127 N C -1.386 174.007 175.510 -0.194 0.000 0.983 127 N CA -0.022 53.005 53.050 -0.038 0.000 0.937 127 N CB 1.409 39.871 38.487 -0.043 0.000 1.122 127 N HN 0.407 nan 8.380 nan 0.000 0.499 128 Y N 0.361 120.660 120.300 -0.003 0.000 2.387 128 Y HA 0.403 4.953 4.550 -0.000 0.000 0.336 128 Y C 0.705 176.605 175.900 0.001 0.000 1.067 128 Y CA -0.457 57.644 58.100 0.002 0.000 1.114 128 Y CB 1.910 40.371 38.460 0.002 0.000 1.208 128 Y HN 0.228 nan 8.280 nan 0.000 0.458 129 T N 3.965 118.590 114.554 0.120 0.000 2.909 129 T HA 0.534 4.884 4.350 -0.000 0.000 0.299 129 T C -1.817 172.921 174.700 0.063 0.000 1.073 129 T CA -0.660 61.480 62.100 0.067 0.000 0.999 129 T CB 1.705 70.588 68.868 0.026 0.000 1.098 129 T HN 0.401 nan 8.240 nan 0.000 0.477 130 L N 2.473 123.712 121.223 0.028 0.000 2.446 130 L HA 0.631 4.971 4.340 -0.000 0.000 0.268 130 L C -0.767 176.093 176.870 -0.018 0.000 0.975 130 L CA -0.016 54.824 54.840 0.000 0.000 0.848 130 L CB 1.623 43.664 42.059 -0.030 0.000 1.225 130 L HN 0.663 nan 8.230 nan 0.000 0.410 131 T N 6.227 120.778 114.554 -0.006 0.000 2.767 131 T HA 0.669 5.019 4.350 -0.000 0.000 0.284 131 T C -0.360 174.333 174.700 -0.011 0.000 0.973 131 T CA -0.229 61.871 62.100 -0.001 0.000 0.996 131 T CB 0.892 69.772 68.868 0.020 0.000 0.927 131 T HN 0.455 nan 8.240 nan 0.000 0.456 132 L N 2.877 124.089 121.223 -0.019 0.000 2.362 132 L HA 0.529 4.869 4.340 -0.000 0.000 0.275 132 L C 0.113 177.002 176.870 0.032 0.000 0.998 132 L CA -0.788 54.036 54.840 -0.026 0.000 0.820 132 L CB 2.123 44.138 42.059 -0.072 0.000 1.270 132 L HN 0.573 nan 8.230 nan 0.000 0.415 133 T N 1.261 115.850 114.554 0.058 0.000 2.824 133 T HA 0.496 4.846 4.350 -0.000 0.000 0.280 133 T C 0.343 175.197 174.700 0.255 0.000 0.995 133 T CA -0.535 61.652 62.100 0.146 0.000 1.009 133 T CB 1.745 70.721 68.868 0.180 0.000 0.955 133 T HN 0.699 nan 8.240 nan 0.000 0.452 134 G N 0.677 109.631 108.800 0.257 0.000 2.444 134 G HA2 0.620 4.580 3.960 -0.000 0.000 0.268 134 G HA3 0.620 4.580 3.960 -0.000 0.000 0.268 134 G C 0.142 175.251 174.900 0.348 0.000 1.203 134 G CA 0.012 45.297 45.100 0.310 0.000 0.835 134 G HN 1.025 nan 8.290 nan 0.000 0.543 135 G N -0.251 108.763 108.800 0.358 0.000 2.364 135 G HA2 0.600 4.560 3.960 -0.000 0.000 0.286 135 G HA3 0.600 4.560 3.960 -0.000 0.000 0.286 135 G C -1.523 173.475 174.900 0.164 0.000 1.241 135 G CA -0.185 44.920 45.100 0.007 0.000 0.887 135 G HN 1.361 nan 8.290 nan 0.000 0.484 136 Y N -2.370 117.870 120.300 -0.100 0.000 2.615 136 Y HA 0.780 5.330 4.550 -0.000 0.000 0.341 136 Y C -0.977 174.986 175.900 0.105 0.000 1.089 136 Y CA -2.126 56.015 58.100 0.067 0.000 1.049 136 Y CB 1.830 40.293 38.460 0.006 0.000 1.296 136 Y HN 0.696 nan 8.280 nan 0.000 0.470 137 W N 3.306 124.707 121.300 0.169 0.000 2.316 137 W HA 0.766 5.426 4.660 -0.000 0.000 0.308 137 W C -1.337 175.182 176.519 0.000 0.000 1.106 137 W CA -0.587 56.746 57.345 -0.019 0.000 1.262 137 W CB 1.423 30.681 29.460 -0.337 0.000 1.233 137 W HN 0.958 nan 8.180 nan 0.000 0.447 138 A N 0.000 122.572 122.820 -0.414 0.000 2.254 138 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 138 A CA 0.000 51.867 52.037 -0.283 0.000 0.836 138 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486