REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2jkl_1_F DATA FIRST_RESID 0 DATA SEQUENCE GSFTPSGTTG TTKLTVTEKC QVRVGDLTVA KTRGQLTDAA PIGPVTVQAL DATA SEQUENCE GCDARQVALK ADTDNFEQGK FFLISDNNRD KLYVNIRPTD NSAWTTDNGV DATA SEQUENCE FYKNDVGSWG GIIGIYVDGQ QTNTPPGNYT LTLTGGYWAK 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 0.000 174.737 174.900 -0.272 0.000 0.946 0 G CA 0.000 44.965 45.100 -0.225 0.000 0.502 1 S N 0.540 115.834 115.700 -0.676 0.000 2.502 1 S HA 0.786 5.256 4.470 0.000 0.000 0.304 1 S C -1.032 173.410 174.600 -0.264 0.000 1.097 1 S CA -0.694 57.314 58.200 -0.320 0.000 1.045 1 S CB 1.122 64.162 63.200 -0.268 0.000 1.019 1 S HN 0.700 nan 8.310 nan 0.000 0.481 2 F N 3.959 123.844 119.950 -0.109 0.000 2.420 2 F HA 0.572 5.099 4.527 0.000 0.000 0.342 2 F C -0.018 175.692 175.800 -0.151 0.000 1.113 2 F CA -0.202 57.779 58.000 -0.031 0.000 1.059 2 F CB 1.509 40.576 39.000 0.111 0.000 1.128 2 F HN 0.444 nan 8.300 nan 0.000 0.475 3 T N 7.866 121.756 114.554 -1.107 0.000 2.770 3 T HA 0.314 4.664 4.350 0.000 0.000 0.297 3 T C -2.658 171.250 174.700 -1.320 0.000 0.997 3 T CA -1.389 60.077 62.100 -1.056 0.000 0.949 3 T CB 1.033 69.186 68.868 -1.192 0.000 0.941 3 T HN 0.322 nan 8.240 nan 0.000 0.457 4 P HA 0.246 nan 4.420 nan 0.000 0.267 4 P C -0.442 176.700 177.300 -0.264 0.000 1.209 4 P CA -0.019 62.863 63.100 -0.364 0.000 0.763 4 P CB 0.507 32.205 31.700 -0.004 0.000 0.816 5 S N 2.460 118.074 115.700 -0.144 0.000 2.612 5 S HA 0.588 5.058 4.470 0.000 0.000 0.167 5 S C -0.481 174.162 174.600 0.071 0.000 0.961 5 S CA 0.201 58.387 58.200 -0.024 0.000 1.085 5 S CB -0.693 62.509 63.200 0.004 0.000 1.477 5 S HN 0.755 nan 8.310 nan 0.000 0.413 6 G N 1.773 110.623 108.800 0.083 0.000 2.345 6 G HA2 0.386 4.346 3.960 0.000 0.000 0.285 6 G HA3 0.386 4.346 3.960 0.000 0.000 0.285 6 G C -0.463 174.495 174.900 0.097 0.000 1.297 6 G CA 0.155 45.317 45.100 0.104 0.000 0.875 6 G HN 1.129 nan 8.290 nan 0.000 0.506 7 T N -2.287 112.325 114.554 0.096 0.000 2.910 7 T HA 0.747 5.097 4.350 0.000 0.000 0.279 7 T C -0.062 174.690 174.700 0.087 0.000 0.989 7 T CA -0.041 62.107 62.100 0.079 0.000 0.968 7 T CB 1.769 70.674 68.868 0.061 0.000 1.135 7 T HN 0.749 nan 8.240 nan 0.000 0.562 8 T N 0.565 115.159 114.554 0.066 0.000 2.797 8 T HA 0.669 5.019 4.350 0.000 0.000 0.279 8 T C 0.182 174.905 174.700 0.038 0.000 0.991 8 T CA -0.668 61.467 62.100 0.058 0.000 0.979 8 T CB 1.217 70.117 68.868 0.053 0.000 0.943 8 T HN 0.993 nan 8.240 nan 0.000 0.444 9 G N 1.408 110.225 108.800 0.028 0.000 2.415 9 G HA2 0.577 4.537 3.960 0.000 0.000 0.327 9 G HA3 0.577 4.537 3.960 0.000 0.000 0.327 9 G C -0.718 174.179 174.900 -0.005 0.000 1.182 9 G CA -0.538 44.567 45.100 0.009 0.000 0.924 9 G HN 0.615 nan 8.290 nan 0.000 0.470 10 T N 1.411 115.960 114.554 -0.008 0.000 2.809 10 T HA 0.478 4.828 4.350 0.000 0.000 0.284 10 T C -0.093 174.595 174.700 -0.020 0.000 0.992 10 T CA -0.249 61.844 62.100 -0.011 0.000 0.957 10 T CB 1.477 70.345 68.868 -0.000 0.000 0.942 10 T HN 0.367 nan 8.240 nan 0.000 0.439 11 T N 5.083 119.619 114.554 -0.030 0.000 2.744 11 T HA 0.404 4.754 4.350 0.000 0.000 0.291 11 T C -0.041 174.652 174.700 -0.010 0.000 0.957 11 T CA -0.621 61.457 62.100 -0.037 0.000 1.002 11 T CB 0.494 69.321 68.868 -0.068 0.000 0.919 11 T HN 0.378 nan 8.240 nan 0.000 0.468 12 K N 2.471 122.868 120.400 -0.004 0.000 2.259 12 K HA 0.761 5.081 4.320 0.000 0.000 0.252 12 K C -1.316 175.300 176.600 0.026 0.000 0.936 12 K CA -1.026 55.273 56.287 0.020 0.000 0.810 12 K CB 2.210 34.719 32.500 0.015 0.000 1.143 12 K HN 0.279 nan 8.250 nan 0.000 0.427 13 L N 0.694 121.956 121.223 0.065 0.000 2.505 13 L HA 0.357 4.697 4.340 0.000 0.000 0.266 13 L C -1.400 175.545 176.870 0.124 0.000 0.954 13 L CA 0.027 54.906 54.840 0.064 0.000 0.852 13 L CB 2.495 44.574 42.059 0.033 0.000 1.282 13 L HN 0.547 nan 8.230 nan 0.000 0.403 14 T N 4.228 118.834 114.554 0.086 0.000 2.749 14 T HA 0.601 4.951 4.350 0.000 0.000 0.287 14 T C -0.495 174.263 174.700 0.095 0.000 0.970 14 T CA -0.280 61.884 62.100 0.107 0.000 0.980 14 T CB 1.189 70.092 68.868 0.058 0.000 0.924 14 T HN 0.372 nan 8.240 nan 0.000 0.456 15 V N 4.714 124.718 119.914 0.150 0.000 2.427 15 V HA 0.670 4.790 4.120 0.000 0.000 0.286 15 V C 0.735 176.876 176.094 0.078 0.000 1.034 15 V CA -0.595 61.753 62.300 0.081 0.000 0.893 15 V CB 1.513 33.362 31.823 0.044 0.000 0.982 15 V HN 1.107 nan 8.190 nan 0.000 0.452 16 T N 1.314 115.892 114.554 0.040 0.000 2.858 16 T HA 0.623 4.973 4.350 0.000 0.000 0.285 16 T C -0.445 174.268 174.700 0.022 0.000 1.052 16 T CA -0.893 61.227 62.100 0.033 0.000 1.009 16 T CB 2.195 71.077 68.868 0.023 0.000 1.241 16 T HN 0.464 nan 8.240 nan 0.000 0.542 17 E N 0.376 120.588 120.200 0.019 0.000 2.602 17 E HA 0.255 4.605 4.350 0.000 0.000 0.255 17 E C 1.174 177.779 176.600 0.009 0.000 1.268 17 E CA -0.698 55.709 56.400 0.013 0.000 1.007 17 E CB 0.918 30.626 29.700 0.012 0.000 1.208 17 E HN 0.804 nan 8.360 nan 0.000 0.584 18 K N 0.238 120.642 120.400 0.006 0.000 2.032 18 K HA -0.131 4.189 4.320 0.000 0.000 0.209 18 K C 0.914 177.517 176.600 0.005 0.000 1.048 18 K CA 1.042 57.331 56.287 0.005 0.000 0.927 18 K CB -0.119 32.383 32.500 0.003 0.000 0.712 18 K HN 0.440 nan 8.250 nan 0.000 0.441 19 C N 2.896 122.199 119.300 0.005 0.000 2.520 19 C HA 0.209 4.669 4.460 0.000 0.000 0.369 19 C C -0.310 174.684 174.990 0.007 0.000 1.244 19 C CA -0.560 58.461 59.018 0.005 0.000 1.677 19 C CB -0.892 26.850 27.740 0.005 0.000 2.324 19 C HN 0.469 nan 8.230 nan 0.000 0.557 20 Q N 4.827 124.631 119.800 0.006 0.000 2.333 20 Q HA 0.608 4.948 4.340 0.000 0.000 0.268 20 Q C -1.498 174.505 176.000 0.006 0.000 1.007 20 Q CA -0.495 55.313 55.803 0.008 0.000 0.810 20 Q CB 1.645 30.388 28.738 0.007 0.000 1.264 20 Q HN 0.699 nan 8.270 nan 0.000 0.452 21 V N 5.427 125.345 119.914 0.007 0.000 2.293 21 V HA 0.406 4.526 4.120 0.000 0.000 0.275 21 V C -0.314 175.784 176.094 0.006 0.000 1.021 21 V CA -0.630 61.673 62.300 0.005 0.000 0.815 21 V CB 1.071 32.897 31.823 0.005 0.000 1.025 21 V HN 0.740 nan 8.190 nan 0.000 0.448 22 R N 3.390 123.893 120.500 0.005 0.000 2.216 22 R HA 0.556 4.896 4.340 0.000 0.000 0.332 22 R C -0.849 175.453 176.300 0.003 0.000 1.056 22 R CA -0.322 55.781 56.100 0.004 0.000 0.901 22 R CB 1.397 31.699 30.300 0.004 0.000 1.039 22 R HN 0.508 nan 8.270 nan 0.000 0.456 23 V N 3.238 123.154 119.914 0.003 0.000 2.417 23 V HA 0.607 4.727 4.120 0.000 0.000 0.291 23 V C 0.874 176.968 176.094 0.001 0.000 1.024 23 V CA -0.118 62.183 62.300 0.002 0.000 0.861 23 V CB 1.136 32.960 31.823 0.001 0.000 0.985 23 V HN 1.082 nan 8.190 nan 0.000 0.436 24 G N 4.707 113.508 108.800 0.001 0.000 2.642 24 G HA2 -0.165 3.795 3.960 0.000 0.000 0.231 24 G HA3 -0.165 3.795 3.960 0.000 0.000 0.231 24 G C -0.549 174.351 174.900 0.000 0.000 1.338 24 G CA -0.331 44.770 45.100 0.000 0.000 0.883 24 G HN 0.701 nan 8.290 nan 0.000 0.570 25 D N -0.210 120.190 120.400 0.000 0.000 2.443 25 D HA 0.320 4.960 4.640 0.000 0.000 0.234 25 D C 1.028 177.328 176.300 -0.000 0.000 1.172 25 D CA -0.041 53.958 54.000 -0.000 0.000 0.878 25 D CB 0.669 41.468 40.800 -0.001 0.000 1.204 25 D HN 0.722 nan 8.370 nan 0.000 0.453 26 L N 1.935 123.158 121.223 -0.001 0.000 2.499 26 L HA 0.181 4.521 4.340 0.000 0.000 0.273 26 L C 0.391 177.260 176.870 -0.001 0.000 1.195 26 L CA 0.756 55.595 54.840 -0.001 0.000 0.882 26 L CB 0.102 42.160 42.059 -0.002 0.000 1.133 26 L HN 0.570 nan 8.230 nan 0.000 0.483 27 T N 1.392 115.946 114.554 0.000 0.000 2.841 27 T HA 0.552 4.902 4.350 0.000 0.000 0.296 27 T C -0.539 174.162 174.700 0.000 0.000 1.166 27 T CA -0.933 61.167 62.100 0.000 0.000 1.007 27 T CB 0.966 69.836 68.868 0.004 0.000 1.253 27 T HN 0.340 nan 8.240 nan 0.000 0.511 28 V N 1.565 121.479 119.914 -0.001 0.000 2.446 28 V HA 0.575 4.695 4.120 0.000 0.000 0.276 28 V C 0.592 176.689 176.094 0.005 0.000 1.030 28 V CA 0.109 62.407 62.300 -0.003 0.000 1.033 28 V CB -0.411 31.405 31.823 -0.011 0.000 0.993 28 V HN 1.248 nan 8.190 nan 0.000 0.477 29 A N 6.187 129.009 122.820 0.004 0.000 2.449 29 A HA 0.886 5.206 4.320 0.000 0.000 0.302 29 A C -0.631 176.955 177.584 0.003 0.000 1.048 29 A CA -0.885 51.158 52.037 0.010 0.000 0.708 29 A CB 1.767 20.775 19.000 0.013 0.000 1.274 29 A HN 0.723 nan 8.150 nan 0.000 0.410 30 K N 0.597 120.998 120.400 0.002 0.000 2.502 30 K HA 0.597 4.917 4.320 0.000 0.000 0.257 30 K C -0.387 176.211 176.600 -0.003 0.000 0.938 30 K CA -0.627 55.657 56.287 -0.005 0.000 0.819 30 K CB 2.298 34.788 32.500 -0.017 0.000 1.333 30 K HN 0.890 nan 8.250 nan 0.000 0.434 31 T N -1.252 113.299 114.554 -0.004 0.000 2.868 31 T HA 0.126 4.476 4.350 0.000 0.000 0.292 31 T C 1.129 175.823 174.700 -0.011 0.000 1.028 31 T CA -0.476 61.623 62.100 -0.002 0.000 1.059 31 T CB 0.797 69.665 68.868 -0.000 0.000 0.991 31 T HN 0.705 nan 8.240 nan 0.000 0.531 32 R N 1.328 121.822 120.500 -0.010 0.000 2.152 32 R HA 0.072 4.412 4.340 0.000 0.000 0.232 32 R C 2.415 178.704 176.300 -0.017 0.000 1.117 32 R CA 1.271 57.358 56.100 -0.021 0.000 0.981 32 R CB -1.099 29.193 30.300 -0.013 0.000 0.870 32 R HN 0.723 nan 8.270 nan 0.000 0.451 33 G N 0.713 109.508 108.800 -0.009 0.000 2.509 33 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 33 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 33 G C 1.239 176.135 174.900 -0.007 0.000 1.124 33 G CA 0.083 45.179 45.100 -0.006 0.000 0.776 33 G HN 0.381 nan 8.290 nan 0.000 0.547 34 Q N -0.631 119.163 119.800 -0.009 0.000 2.425 34 Q HA 0.264 4.604 4.340 0.000 0.000 0.204 34 Q C 0.892 176.886 176.000 -0.010 0.000 0.933 34 Q CA -0.184 55.614 55.803 -0.008 0.000 0.939 34 Q CB 0.165 28.898 28.738 -0.008 0.000 1.044 34 Q HN 0.395 nan 8.270 nan 0.000 0.513 35 L N 2.474 123.686 121.223 -0.018 0.000 2.672 35 L HA 0.108 4.449 4.340 0.000 0.000 0.238 35 L C 0.542 177.409 176.870 -0.006 0.000 1.392 35 L CA -0.395 54.432 54.840 -0.021 0.000 1.238 35 L CB -0.943 41.088 42.059 -0.047 0.000 1.548 35 L HN 0.105 nan 8.230 nan 0.000 0.423 36 T N -4.319 110.236 114.554 0.003 0.000 2.849 36 T HA 0.129 4.479 4.350 0.000 0.000 0.284 36 T C 0.090 174.800 174.700 0.017 0.000 1.004 36 T CA -0.906 61.198 62.100 0.008 0.000 1.021 36 T CB 1.512 70.384 68.868 0.006 0.000 1.013 36 T HN 0.160 nan 8.240 nan 0.000 0.527 37 D N 0.580 120.989 120.400 0.014 0.000 2.493 37 D HA 0.315 4.955 4.640 0.000 0.000 0.240 37 D C 1.202 177.514 176.300 0.021 0.000 1.142 37 D CA 1.316 55.327 54.000 0.017 0.000 0.872 37 D CB -0.154 40.649 40.800 0.005 0.000 1.173 37 D HN 1.125 nan 8.370 nan 0.000 0.467 38 A N 2.227 125.070 122.820 0.038 0.000 3.172 38 A HA -0.137 4.183 4.320 0.000 0.000 0.263 38 A C 0.903 178.561 177.584 0.123 0.000 1.215 38 A CA 0.951 53.014 52.037 0.043 0.000 1.065 38 A CB -2.304 16.670 19.000 -0.044 0.000 1.148 38 A HN 1.281 nan 8.150 nan 0.000 0.904 39 A N 0.604 123.484 122.820 0.100 0.000 2.520 39 A HA 0.519 4.839 4.320 0.000 0.000 0.245 39 A C -1.470 176.195 177.584 0.136 0.000 1.072 39 A CA -0.192 51.901 52.037 0.093 0.000 0.761 39 A CB -0.160 18.864 19.000 0.041 0.000 1.004 39 A HN 0.489 nan 8.150 nan 0.000 0.499 40 P HA 0.236 nan 4.420 nan 0.000 0.276 40 P C 0.298 177.546 177.300 -0.087 0.000 1.230 40 P CA -0.006 63.094 63.100 0.000 0.000 0.776 40 P CB 0.947 32.660 31.700 0.022 0.000 0.888 41 I N 0.765 121.225 120.570 -0.184 0.000 3.039 41 I HA 0.295 4.465 4.170 0.000 0.000 0.270 41 I C 1.165 177.198 176.117 -0.140 0.000 1.150 41 I CA 0.708 61.928 61.300 -0.134 0.000 1.448 41 I CB 0.147 38.072 38.000 -0.126 0.000 1.197 41 I HN 0.520 nan 8.210 nan 0.000 0.450 42 G N 1.190 109.865 108.800 -0.208 0.000 2.361 42 G HA2 0.275 4.235 3.960 0.000 0.000 0.299 42 G HA3 0.275 4.235 3.960 0.000 0.000 0.299 42 G C -3.219 171.557 174.900 -0.207 0.000 1.544 42 G CA -0.645 44.356 45.100 -0.165 0.000 0.860 42 G HN -0.255 nan 8.290 nan 0.000 0.610 43 P HA 0.654 nan 4.420 nan 0.000 0.285 43 P C -0.801 176.435 177.300 -0.107 0.000 1.269 43 P CA -0.659 62.359 63.100 -0.137 0.000 0.844 43 P CB 2.262 33.910 31.700 -0.088 0.000 1.094 44 V N 1.314 121.170 119.914 -0.096 0.000 2.443 44 V HA 0.280 4.400 4.120 0.000 0.000 0.293 44 V C 0.633 176.710 176.094 -0.028 0.000 1.021 44 V CA -0.546 61.714 62.300 -0.066 0.000 0.848 44 V CB 1.338 33.108 31.823 -0.088 0.000 0.998 44 V HN 0.734 nan 8.190 nan 0.000 0.424 45 T N 2.370 116.912 114.554 -0.020 0.000 2.907 45 T HA 0.690 5.040 4.350 0.000 0.000 0.298 45 T C -0.436 174.276 174.700 0.020 0.000 1.017 45 T CA -0.509 61.580 62.100 -0.018 0.000 1.118 45 T CB 1.558 70.408 68.868 -0.029 0.000 0.948 45 T HN 0.360 nan 8.240 nan 0.000 0.531 46 V N 3.426 123.348 119.914 0.013 0.000 2.623 46 V HA 0.472 4.592 4.120 0.000 0.000 0.304 46 V C -0.866 175.230 176.094 0.003 0.000 1.054 46 V CA -0.805 61.555 62.300 0.099 0.000 0.882 46 V CB 1.894 33.922 31.823 0.343 0.000 1.002 46 V HN 0.906 nan 8.190 nan 0.000 0.424 47 Q N 3.154 122.987 119.800 0.055 0.000 2.337 47 Q HA 0.651 4.991 4.340 0.000 0.000 0.260 47 Q C -0.481 175.571 176.000 0.086 0.000 0.982 47 Q CA -0.197 55.618 55.803 0.020 0.000 0.734 47 Q CB 2.439 31.175 28.738 -0.005 0.000 1.272 47 Q HN 0.906 nan 8.270 nan 0.000 0.461 48 A N 3.118 126.008 122.820 0.117 0.000 2.303 48 A HA 0.843 5.163 4.320 0.000 0.000 0.317 48 A C -0.739 176.898 177.584 0.088 0.000 1.149 48 A CA -0.325 51.797 52.037 0.142 0.000 0.822 48 A CB 0.651 19.778 19.000 0.213 0.000 1.131 48 A HN 0.569 nan 8.150 nan 0.000 0.493 49 L N 0.722 121.990 121.223 0.076 0.000 2.431 49 L HA 0.666 5.006 4.340 0.000 0.000 0.266 49 L C 0.953 177.846 176.870 0.038 0.000 0.978 49 L CA 0.576 55.445 54.840 0.047 0.000 0.822 49 L CB 2.098 44.180 42.059 0.037 0.000 1.310 49 L HN 1.346 nan 8.230 nan 0.000 0.409 50 G N 1.137 109.949 108.800 0.020 0.000 2.160 50 G HA2 -0.257 3.703 3.960 0.000 0.000 0.251 50 G HA3 -0.257 3.703 3.960 0.000 0.000 0.251 50 G C 0.333 175.219 174.900 -0.024 0.000 1.008 50 G CA 0.308 45.407 45.100 -0.002 0.000 0.724 50 G HN 0.671 nan 8.290 nan 0.000 0.514 51 C N 1.575 120.870 119.300 -0.008 0.000 2.470 51 C HA 0.281 4.741 4.460 0.000 0.000 0.311 51 C C 2.030 177.000 174.990 -0.032 0.000 1.387 51 C CA -0.297 58.700 59.018 -0.035 0.000 1.783 51 C CB -0.890 26.862 27.740 0.020 0.000 2.416 51 C HN 0.716 nan 8.230 nan 0.000 0.558 52 D N 1.726 122.108 120.400 -0.030 0.000 2.221 52 D HA -0.144 4.496 4.640 0.000 0.000 0.204 52 D C 1.390 177.666 176.300 -0.040 0.000 0.982 52 D CA 1.580 55.567 54.000 -0.023 0.000 0.857 52 D CB 0.178 40.966 40.800 -0.019 0.000 0.934 52 D HN 0.527 nan 8.370 nan 0.000 0.475 53 A N -0.044 122.733 122.820 -0.072 0.000 2.564 53 A HA 0.266 4.586 4.320 0.000 0.000 0.279 53 A C 0.458 177.971 177.584 -0.119 0.000 1.232 53 A CA -0.580 51.407 52.037 -0.083 0.000 0.950 53 A CB 0.426 19.376 19.000 -0.083 0.000 1.138 53 A HN -0.027 nan 8.150 nan 0.000 0.526 54 R N -0.248 120.173 120.500 -0.131 0.000 2.837 54 R HA 0.450 4.790 4.340 0.000 0.000 0.271 54 R C -1.131 175.142 176.300 -0.045 0.000 0.993 54 R CA -0.605 55.401 56.100 -0.157 0.000 0.931 54 R CB 1.062 31.118 30.300 -0.407 0.000 1.206 54 R HN 0.339 nan 8.270 nan 0.000 0.474 55 Q N 1.144 120.963 119.800 0.032 0.000 2.349 55 Q HA 0.253 4.593 4.340 0.000 0.000 0.254 55 Q C -0.211 175.862 176.000 0.123 0.000 0.980 55 Q CA -0.476 55.358 55.803 0.051 0.000 0.924 55 Q CB 1.756 30.562 28.738 0.115 0.000 1.209 55 Q HN 0.243 nan 8.270 nan 0.000 0.445 56 V N 2.277 122.221 119.914 0.050 0.000 2.788 56 V HA 0.233 4.353 4.120 0.000 0.000 0.307 56 V C 0.200 176.420 176.094 0.211 0.000 1.069 56 V CA 0.545 62.942 62.300 0.163 0.000 1.173 56 V CB 0.645 32.587 31.823 0.198 0.000 0.925 56 V HN 0.863 nan 8.190 nan 0.000 0.492 57 A N 6.094 129.166 122.820 0.421 0.000 2.587 57 A HA 0.847 5.167 4.320 0.000 0.000 0.293 57 A C -1.625 176.305 177.584 0.578 0.000 1.087 57 A CA -0.630 51.736 52.037 0.550 0.000 0.692 57 A CB 1.621 21.020 19.000 0.664 0.000 1.291 57 A HN 0.552 nan 8.150 nan 0.000 0.407 58 L N 1.142 122.620 121.223 0.424 0.000 2.385 58 L HA 0.602 4.942 4.340 0.000 0.000 0.273 58 L C -0.185 176.628 176.870 -0.095 0.000 0.990 58 L CA -0.413 54.549 54.840 0.203 0.000 0.821 58 L CB 1.499 43.653 42.059 0.157 0.000 1.279 58 L HN 0.939 nan 8.230 nan 0.000 0.412 59 K N 2.010 122.189 120.400 -0.369 0.000 2.274 59 K HA 0.766 5.086 4.320 0.000 0.000 0.262 59 K C -0.412 176.061 176.600 -0.212 0.000 0.961 59 K CA -0.366 55.594 56.287 -0.546 0.000 0.833 59 K CB 1.930 33.719 32.500 -1.185 0.000 1.102 59 K HN 0.747 nan 8.250 nan 0.000 0.436 60 A N 3.563 126.322 122.820 -0.101 0.000 2.322 60 A HA 0.229 4.549 4.320 0.000 0.000 0.269 60 A C -0.589 177.101 177.584 0.177 0.000 1.094 60 A CA -0.472 51.601 52.037 0.060 0.000 0.807 60 A CB 0.278 19.426 19.000 0.246 0.000 1.047 60 A HN 0.868 nan 8.150 nan 0.000 0.487 61 D N 0.656 121.144 120.400 0.147 0.000 2.400 61 D HA 0.188 4.828 4.640 0.000 0.000 0.238 61 D C 1.477 177.900 176.300 0.206 0.000 1.157 61 D CA 0.825 54.911 54.000 0.144 0.000 0.889 61 D CB 0.690 41.533 40.800 0.072 0.000 1.199 61 D HN 0.539 nan 8.370 nan 0.000 0.436 62 T N 0.587 115.215 114.554 0.124 0.000 2.721 62 T HA -0.185 4.165 4.350 0.000 0.000 0.268 62 T C 0.904 175.425 174.700 -0.300 0.000 1.038 62 T CA 1.179 63.211 62.100 -0.113 0.000 1.145 62 T CB -0.101 68.724 68.868 -0.071 0.000 0.858 62 T HN 0.394 nan 8.240 nan 0.000 0.459 63 D N 0.851 121.191 120.400 -0.100 0.000 2.363 63 D HA 0.037 4.677 4.640 0.000 0.000 0.226 63 D C 1.152 177.443 176.300 -0.014 0.000 1.020 63 D CA 0.488 54.465 54.000 -0.039 0.000 0.892 63 D CB -0.354 40.456 40.800 0.016 0.000 0.900 63 D HN 0.498 nan 8.370 nan 0.000 0.531 64 N N -0.731 117.880 118.700 -0.148 0.000 2.203 64 N HA 0.139 4.879 4.740 0.000 0.000 0.207 64 N C -0.439 174.562 175.510 -0.847 0.000 1.130 64 N CA -0.263 52.569 53.050 -0.364 0.000 0.861 64 N CB 0.581 39.030 38.487 -0.063 0.000 1.005 64 N HN 0.083 nan 8.380 nan 0.000 0.507 65 F N -1.124 118.359 119.950 -0.778 0.000 2.686 65 F HA 0.656 5.183 4.527 0.000 0.000 0.311 65 F C -1.461 174.242 175.800 -0.161 0.000 1.128 65 F CA -1.022 56.573 58.000 -0.675 0.000 0.946 65 F CB 1.596 40.329 39.000 -0.445 0.000 1.336 65 F HN -0.281 nan 8.300 nan 0.000 0.457 66 E N 1.112 121.422 120.200 0.184 0.000 2.649 66 E HA 0.195 4.545 4.350 0.000 0.000 0.308 66 E C -1.644 175.079 176.600 0.206 0.000 1.017 66 E CA -0.605 55.916 56.400 0.202 0.000 0.848 66 E CB 1.290 31.142 29.700 0.253 0.000 1.240 66 E HN 0.812 nan 8.360 nan 0.000 0.421 67 Q N 1.369 121.257 119.800 0.147 0.000 2.453 67 Q HA -0.296 4.044 4.340 0.000 0.000 0.294 67 Q C 0.647 176.678 176.000 0.051 0.000 1.295 67 Q CA 0.966 56.824 55.803 0.092 0.000 0.853 67 Q CB -2.017 26.769 28.738 0.081 0.000 1.193 67 Q HN 1.187 nan 8.270 nan 0.000 0.461 68 G N -0.426 108.377 108.800 0.004 0.000 2.162 68 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 68 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 68 G C 0.025 174.833 174.900 -0.153 0.000 0.976 68 G CA 0.859 45.903 45.100 -0.093 0.000 0.655 68 G HN 0.344 nan 8.290 nan 0.000 0.533 69 K N -0.625 119.726 120.400 -0.080 0.000 2.207 69 K HA 0.689 5.009 4.320 0.000 0.000 0.255 69 K C -0.630 175.923 176.600 -0.078 0.000 0.941 69 K CA -0.745 55.566 56.287 0.040 0.000 0.825 69 K CB 1.217 33.897 32.500 0.299 0.000 1.119 69 K HN 0.062 nan 8.250 nan 0.000 0.430 70 F N 2.734 122.781 119.950 0.162 0.000 2.470 70 F HA 0.563 5.090 4.527 0.000 0.000 0.329 70 F C -0.212 175.629 175.800 0.069 0.000 1.072 70 F CA -0.672 57.291 58.000 -0.062 0.000 0.989 70 F CB 1.066 40.008 39.000 -0.098 0.000 1.193 70 F HN 0.403 nan 8.300 nan 0.000 0.481 71 F N 0.270 120.353 119.950 0.221 0.000 2.688 71 F HA 0.608 5.135 4.527 0.000 0.000 0.308 71 F C -1.936 173.875 175.800 0.019 0.000 1.117 71 F CA -1.488 56.517 58.000 0.008 0.000 0.976 71 F CB 0.266 39.080 39.000 -0.311 0.000 1.291 71 F HN 0.122 nan 8.300 nan 0.000 0.439 72 L N 2.811 124.162 121.223 0.213 0.000 2.436 72 L HA 0.536 4.876 4.340 0.000 0.000 0.265 72 L C -0.344 176.728 176.870 0.336 0.000 1.168 72 L CA -0.119 54.841 54.840 0.200 0.000 0.815 72 L CB 0.962 43.117 42.059 0.160 0.000 1.109 72 L HN 0.697 nan 8.230 nan 0.000 0.462 73 I N 0.589 121.331 120.570 0.286 0.000 2.569 73 I HA 0.427 4.597 4.170 0.000 0.000 0.296 73 I C 0.059 176.183 176.117 0.012 0.000 1.028 73 I CA -0.153 61.280 61.300 0.221 0.000 1.082 73 I CB 1.968 40.079 38.000 0.185 0.000 1.264 73 I HN 0.715 nan 8.210 nan 0.000 0.429 74 S N 3.820 119.370 115.700 -0.250 0.000 2.589 74 S HA 0.153 4.623 4.470 0.000 0.000 0.265 74 S C 0.677 175.101 174.600 -0.294 0.000 1.342 74 S CA -0.283 57.524 58.200 -0.656 0.000 1.005 74 S CB 0.570 63.335 63.200 -0.725 0.000 0.909 74 S HN 0.641 nan 8.310 nan 0.000 0.555 75 D N 1.502 121.737 120.400 -0.274 0.000 2.182 75 D HA -0.134 4.506 4.640 0.000 0.000 0.201 75 D C 1.495 177.731 176.300 -0.107 0.000 0.986 75 D CA 1.620 55.532 54.000 -0.146 0.000 0.847 75 D CB -0.483 40.243 40.800 -0.122 0.000 0.942 75 D HN 0.830 nan 8.370 nan 0.000 0.467 76 N N -0.016 118.612 118.700 -0.120 0.000 2.383 76 N HA -0.080 4.660 4.740 0.000 0.000 0.192 76 N C 0.250 175.721 175.510 -0.065 0.000 1.141 76 N CA 0.272 53.274 53.050 -0.079 0.000 0.851 76 N CB -0.200 38.243 38.487 -0.073 0.000 0.976 76 N HN -0.088 nan 8.380 nan 0.000 0.465 77 N N -0.603 118.056 118.700 -0.069 0.000 2.863 77 N HA -0.231 4.509 4.740 0.000 0.000 0.245 77 N C 0.668 176.154 175.510 -0.041 0.000 1.001 77 N CA 1.207 54.234 53.050 -0.039 0.000 0.901 77 N CB -1.068 37.406 38.487 -0.023 0.000 1.124 77 N HN 0.572 nan 8.380 nan 0.000 0.582 78 R N -0.373 120.092 120.500 -0.059 0.000 2.123 78 R HA 0.144 4.484 4.340 0.000 0.000 0.209 78 R C -0.643 175.626 176.300 -0.052 0.000 1.078 78 R CA 0.710 56.779 56.100 -0.052 0.000 1.028 78 R CB 0.297 30.570 30.300 -0.045 0.000 0.939 78 R HN 0.208 nan 8.270 nan 0.000 0.463 79 D N 1.284 121.664 120.400 -0.035 0.000 2.168 79 D HA 0.193 4.833 4.640 0.000 0.000 0.246 79 D C -0.822 175.538 176.300 0.099 0.000 1.050 79 D CA -0.131 53.894 54.000 0.042 0.000 0.857 79 D CB 2.037 42.924 40.800 0.146 0.000 1.169 79 D HN 0.005 nan 8.370 nan 0.000 0.453 80 K N 1.058 121.414 120.400 -0.072 0.000 2.207 80 K HA 0.494 4.814 4.320 0.000 0.000 0.255 80 K C -0.812 175.632 176.600 -0.260 0.000 0.941 80 K CA -0.992 55.125 56.287 -0.283 0.000 0.825 80 K CB 2.080 34.013 32.500 -0.946 0.000 1.119 80 K HN 0.117 nan 8.250 nan 0.000 0.430 81 L N 3.797 124.898 121.223 -0.203 0.000 2.366 81 L HA 0.324 4.665 4.340 0.000 0.000 0.266 81 L C -1.498 175.332 176.870 -0.067 0.000 1.010 81 L CA -0.449 54.281 54.840 -0.183 0.000 0.879 81 L CB 0.153 42.040 42.059 -0.286 0.000 1.228 81 L HN 0.465 nan 8.230 nan 0.000 0.439 82 Y N 3.896 124.253 120.300 0.096 0.000 2.610 82 Y HA 0.422 4.972 4.550 0.000 0.000 0.332 82 Y C 0.780 176.753 175.900 0.122 0.000 1.201 82 Y CA 0.459 58.661 58.100 0.171 0.000 1.465 82 Y CB 0.756 39.287 38.460 0.118 0.000 1.283 82 Y HN 0.496 nan 8.280 nan 0.000 0.563 83 V N 0.279 120.370 119.914 0.295 0.000 3.130 83 V HA 0.612 4.732 4.120 0.000 0.000 0.310 83 V C -0.983 175.211 176.094 0.167 0.000 1.158 83 V CA -1.231 61.172 62.300 0.172 0.000 1.029 83 V CB 2.388 34.253 31.823 0.071 0.000 1.057 83 V HN 0.679 nan 8.190 nan 0.000 0.436 84 N N 1.362 120.132 118.700 0.117 0.000 2.405 84 N HA 0.675 5.415 4.740 0.000 0.000 0.299 84 N C -1.139 174.357 175.510 -0.023 0.000 1.075 84 N CA -0.302 52.794 53.050 0.076 0.000 0.884 84 N CB 2.191 40.729 38.487 0.085 0.000 1.194 84 N HN 0.761 nan 8.380 nan 0.000 0.491 85 I N 1.589 122.015 120.570 -0.240 0.000 2.362 85 I HA 0.410 4.580 4.170 0.000 0.000 0.289 85 I C 0.195 176.011 176.117 -0.501 0.000 0.994 85 I CA -0.536 60.437 61.300 -0.545 0.000 1.158 85 I CB 1.461 38.782 38.000 -1.131 0.000 1.315 85 I HN 0.224 nan 8.210 nan 0.000 0.451 86 R N 8.413 128.770 120.500 -0.239 0.000 2.522 86 R HA 0.461 4.801 4.340 0.000 0.000 0.283 86 R C -2.905 173.367 176.300 -0.047 0.000 1.074 86 R CA -1.476 54.579 56.100 -0.075 0.000 0.925 86 R CB 2.544 32.867 30.300 0.038 0.000 1.205 86 R HN 0.224 nan 8.270 nan 0.000 0.436 87 P HA 0.009 nan 4.420 nan 0.000 0.271 87 P C 0.466 177.837 177.300 0.119 0.000 1.218 87 P CA -0.016 63.082 63.100 -0.003 0.000 0.780 87 P CB 1.242 32.898 31.700 -0.073 0.000 0.901 88 T N -1.796 112.861 114.554 0.172 0.000 2.995 88 T HA -0.069 4.281 4.350 0.000 0.000 0.269 88 T C 0.665 175.455 174.700 0.150 0.000 1.091 88 T CA 0.564 62.752 62.100 0.146 0.000 1.128 88 T CB -0.627 68.313 68.868 0.120 0.000 0.891 88 T HN 0.492 nan 8.240 nan 0.000 0.492 89 D N 1.155 121.688 120.400 0.222 0.000 2.507 89 D HA 0.159 4.799 4.640 0.000 0.000 0.280 89 D C 0.496 176.907 176.300 0.185 0.000 1.219 89 D CA -0.961 53.168 54.000 0.215 0.000 1.085 89 D CB 0.042 41.021 40.800 0.298 0.000 1.134 89 D HN -0.071 nan 8.370 nan 0.000 0.583 90 N N -0.977 117.824 118.700 0.168 0.000 2.276 90 N HA 0.055 4.795 4.740 0.000 0.000 0.212 90 N C -0.308 175.280 175.510 0.130 0.000 1.127 90 N CA -0.067 53.057 53.050 0.124 0.000 0.834 90 N CB -0.040 38.499 38.487 0.087 0.000 1.014 90 N HN 0.460 nan 8.380 nan 0.000 0.491 91 S N -0.048 115.768 115.700 0.193 0.000 2.576 91 S HA 0.522 4.992 4.470 0.000 0.000 0.276 91 S C 0.360 175.054 174.600 0.157 0.000 1.339 91 S CA -0.891 57.392 58.200 0.138 0.000 1.039 91 S CB 1.842 65.117 63.200 0.126 0.000 0.902 91 S HN 0.212 nan 8.310 nan 0.000 0.516 92 A N 2.486 125.295 122.820 -0.018 0.000 2.301 92 A HA 0.655 4.975 4.320 0.000 0.000 0.298 92 A C -0.906 176.539 177.584 -0.233 0.000 1.185 92 A CA -0.793 51.218 52.037 -0.043 0.000 0.830 92 A CB -0.033 18.908 19.000 -0.098 0.000 1.112 92 A HN 0.827 nan 8.150 nan 0.000 0.508 93 W N 0.024 121.067 121.300 -0.428 0.000 2.975 93 W HA 0.662 5.322 4.660 0.000 0.000 0.342 93 W C -0.170 175.885 176.519 -0.773 0.000 1.168 93 W CA -0.110 56.784 57.345 -0.751 0.000 1.141 93 W CB 2.041 30.791 29.460 -1.184 0.000 1.445 93 W HN 0.585 nan 8.180 nan 0.000 0.560 94 T N 0.892 114.912 114.554 -0.889 0.000 2.893 94 T HA 0.560 4.910 4.350 0.000 0.000 0.291 94 T C -0.848 173.410 174.700 -0.737 0.000 1.028 94 T CA -0.620 60.975 62.100 -0.842 0.000 0.995 94 T CB 1.667 69.860 68.868 -1.126 0.000 1.051 94 T HN 0.165 nan 8.240 nan 0.000 0.470 95 T N 2.734 117.132 114.554 -0.260 0.000 2.771 95 T HA 0.464 4.814 4.350 0.000 0.000 0.281 95 T C -0.898 173.768 174.700 -0.056 0.000 0.982 95 T CA -0.498 61.609 62.100 0.012 0.000 0.978 95 T CB 0.701 69.689 68.868 0.200 0.000 0.930 95 T HN 0.477 nan 8.240 nan 0.000 0.447 96 D N 3.413 123.813 120.400 -0.000 0.000 2.358 96 D HA 0.199 4.839 4.640 0.000 0.000 0.253 96 D C -0.020 176.292 176.300 0.019 0.000 1.288 96 D CA -0.478 53.561 54.000 0.065 0.000 0.950 96 D CB 0.207 41.137 40.800 0.218 0.000 1.197 96 D HN 0.497 nan 8.370 nan 0.000 0.550 97 N N 2.908 121.577 118.700 -0.052 0.000 2.696 97 N HA -0.220 4.520 4.740 0.000 0.000 0.256 97 N C 0.938 176.111 175.510 -0.562 0.000 1.031 97 N CA 1.921 54.908 53.050 -0.105 0.000 0.730 97 N CB -0.971 37.553 38.487 0.062 0.000 0.894 97 N HN 0.802 nan 8.380 nan 0.000 0.544 98 G N -2.292 105.940 108.800 -0.948 0.000 2.199 98 G HA2 -0.259 3.701 3.960 0.000 0.000 0.254 98 G HA3 -0.259 3.701 3.960 0.000 0.000 0.254 98 G C 0.025 174.644 174.900 -0.469 0.000 0.982 98 G CA 0.252 44.385 45.100 -1.612 0.000 0.632 98 G HN 0.788 nan 8.290 nan 0.000 0.529 99 V N 0.821 120.627 119.914 -0.179 0.000 2.435 99 V HA 0.702 4.822 4.120 0.000 0.000 0.290 99 V C -0.442 175.801 176.094 0.248 0.000 1.030 99 V CA -0.757 61.550 62.300 0.011 0.000 0.881 99 V CB 1.673 33.547 31.823 0.084 0.000 0.983 99 V HN 0.326 nan 8.190 nan 0.000 0.445 100 F N 7.465 127.464 119.950 0.082 0.000 2.347 100 F HA 0.663 5.190 4.527 0.000 0.000 0.366 100 F C -0.493 175.472 175.800 0.275 0.000 1.107 100 F CA -1.048 57.002 58.000 0.083 0.000 1.058 100 F CB 0.716 39.655 39.000 -0.101 0.000 1.236 100 F HN 0.566 nan 8.300 nan 0.000 0.456 101 Y N 3.027 123.210 120.300 -0.195 0.000 2.524 101 Y HA 0.592 5.142 4.550 0.000 0.000 0.344 101 Y C -0.813 174.701 175.900 -0.642 0.000 1.012 101 Y CA -1.645 56.303 58.100 -0.254 0.000 1.068 101 Y CB 0.956 39.205 38.460 -0.351 0.000 1.249 101 Y HN 0.475 nan 8.280 nan 0.000 0.468 102 K N 1.875 121.715 120.400 -0.935 0.000 2.298 102 K HA 0.158 4.478 4.320 0.000 0.000 0.280 102 K C 0.151 176.378 176.600 -0.622 0.000 1.032 102 K CA -0.294 55.086 56.287 -1.511 0.000 0.958 102 K CB 0.562 32.028 32.500 -1.724 0.000 0.978 102 K HN 0.858 nan 8.250 nan 0.000 0.472 103 N N 2.045 120.391 118.700 -0.590 0.000 2.453 103 N HA -0.077 4.663 4.740 0.000 0.000 0.183 103 N C -0.685 174.729 175.510 -0.159 0.000 1.041 103 N CA 1.018 53.907 53.050 -0.269 0.000 0.900 103 N CB 0.118 38.454 38.487 -0.252 0.000 0.961 103 N HN 0.531 nan 8.380 nan 0.000 0.443 104 D N -0.912 119.353 120.400 -0.226 0.000 2.490 104 D HA 0.216 4.856 4.640 0.000 0.000 0.232 104 D C 0.147 176.373 176.300 -0.124 0.000 1.053 104 D CA -0.649 53.271 54.000 -0.132 0.000 0.914 104 D CB 2.730 43.457 40.800 -0.122 0.000 1.431 104 D HN -0.156 nan 8.370 nan 0.000 0.483 105 V N -1.697 118.178 119.914 -0.064 0.000 3.319 105 V HA 0.851 4.971 4.120 0.000 0.000 0.303 105 V C 0.544 176.618 176.094 -0.033 0.000 1.094 105 V CA 0.050 62.321 62.300 -0.048 0.000 1.106 105 V CB 0.636 32.437 31.823 -0.037 0.000 1.099 105 V HN 0.890 nan 8.190 nan 0.000 0.476 106 G N 1.049 109.845 108.800 -0.008 0.000 2.348 106 G HA2 0.139 4.099 3.960 0.000 0.000 0.606 106 G HA3 0.139 4.099 3.960 0.000 0.000 0.606 106 G C -0.560 174.393 174.900 0.087 0.000 1.466 106 G CA -0.341 44.780 45.100 0.035 0.000 0.950 106 G HN 1.241 nan 8.290 nan 0.000 0.657 107 S N 0.856 116.613 115.700 0.095 0.000 3.919 107 S HA 0.262 4.732 4.470 0.000 0.000 0.245 107 S C 0.066 174.780 174.600 0.191 0.000 1.344 107 S CA -0.252 58.022 58.200 0.123 0.000 0.896 107 S CB -0.272 62.969 63.200 0.070 0.000 1.557 107 S HN 0.581 nan 8.310 nan 0.000 0.468 108 W N 2.616 123.946 121.300 0.051 0.000 2.190 108 W HA 0.498 5.158 4.660 0.000 0.000 0.330 108 W C 0.435 177.024 176.519 0.116 0.000 1.299 108 W CA 0.022 57.419 57.345 0.088 0.000 1.215 108 W CB 0.472 30.002 29.460 0.117 0.000 1.147 108 W HN 0.443 nan 8.180 nan 0.000 0.563 109 G N 2.557 111.012 108.800 -0.575 0.000 2.566 109 G HA2 0.710 4.670 3.960 0.000 0.000 0.311 109 G HA3 0.710 4.670 3.960 0.000 0.000 0.311 109 G C -0.860 173.215 174.900 -1.376 0.000 1.322 109 G CA -0.131 44.574 45.100 -0.658 0.000 0.969 109 G HN 1.060 nan 8.290 nan 0.000 0.490 110 G N -0.020 108.048 108.800 -1.219 0.000 2.340 110 G HA2 0.447 4.407 3.960 0.000 0.000 0.299 110 G HA3 0.447 4.407 3.960 0.000 0.000 0.299 110 G C -1.831 172.841 174.900 -0.380 0.000 1.291 110 G CA -0.747 43.745 45.100 -1.013 0.000 0.841 110 G HN 0.587 nan 8.290 nan 0.000 0.500 111 I N 0.989 121.521 120.570 -0.064 0.000 2.433 111 I HA 0.474 4.644 4.170 0.000 0.000 0.292 111 I C -0.378 175.819 176.117 0.133 0.000 1.001 111 I CA -0.900 60.419 61.300 0.032 0.000 1.119 111 I CB 1.490 39.493 38.000 0.006 0.000 1.289 111 I HN 0.276 nan 8.210 nan 0.000 0.438 112 I N 4.845 125.444 120.570 0.049 0.000 2.362 112 I HA 0.358 4.528 4.170 0.000 0.000 0.289 112 I C 0.720 176.757 176.117 -0.133 0.000 0.994 112 I CA -0.229 61.036 61.300 -0.057 0.000 1.158 112 I CB 1.489 39.399 38.000 -0.151 0.000 1.315 112 I HN 0.572 nan 8.210 nan 0.000 0.451 113 G N 7.180 115.907 108.800 -0.122 0.000 2.377 113 G HA2 0.573 4.533 3.960 0.000 0.000 0.299 113 G HA3 0.573 4.533 3.960 0.000 0.000 0.299 113 G C -0.399 174.208 174.900 -0.488 0.000 1.150 113 G CA -0.362 44.544 45.100 -0.322 0.000 0.847 113 G HN 0.388 nan 8.290 nan 0.000 0.501 114 I N 1.798 121.965 120.570 -0.672 0.000 2.355 114 I HA 0.363 4.533 4.170 0.000 0.000 0.288 114 I C -0.957 174.794 176.117 -0.611 0.000 0.999 114 I CA -1.156 59.859 61.300 -0.475 0.000 1.163 114 I CB 0.708 38.524 38.000 -0.307 0.000 1.316 114 I HN 0.382 nan 8.210 nan 0.000 0.454 115 Y N 4.101 124.353 120.300 -0.080 0.000 2.536 115 Y HA 0.476 5.026 4.550 0.000 0.000 0.347 115 Y C 0.342 176.228 175.900 -0.023 0.000 1.000 115 Y CA -1.251 56.821 58.100 -0.047 0.000 1.051 115 Y CB 1.616 40.050 38.460 -0.043 0.000 1.259 115 Y HN 0.162 nan 8.280 nan 0.000 0.468 116 V N 1.984 121.980 119.914 0.137 0.000 2.540 116 V HA -0.060 4.060 4.120 0.000 0.000 0.297 116 V C -0.169 175.989 176.094 0.106 0.000 1.024 116 V CA 0.268 62.621 62.300 0.090 0.000 1.105 116 V CB 0.427 32.280 31.823 0.050 0.000 0.938 116 V HN 0.680 nan 8.190 nan 0.000 0.482 117 D N 4.411 124.882 120.400 0.119 0.000 2.485 117 D HA 0.511 5.151 4.640 0.000 0.000 0.221 117 D C 0.314 176.660 176.300 0.077 0.000 1.112 117 D CA 1.013 55.075 54.000 0.104 0.000 0.911 117 D CB 0.272 41.157 40.800 0.142 0.000 1.019 117 D HN 1.014 nan 8.370 nan 0.000 0.516 118 G N 3.227 112.052 108.800 0.042 0.000 2.879 118 G HA2 -0.041 3.919 3.960 0.000 0.000 0.686 118 G HA3 -0.041 3.919 3.960 0.000 0.000 0.686 118 G C -0.302 174.615 174.900 0.028 0.000 1.115 118 G CA -0.462 44.651 45.100 0.022 0.000 0.770 118 G HN 0.734 nan 8.290 nan 0.000 0.601 119 Q N 0.458 120.267 119.800 0.014 0.000 2.263 119 Q HA 0.444 4.784 4.340 0.000 0.000 0.289 119 Q C 0.339 176.347 176.000 0.014 0.000 1.061 119 Q CA 0.969 56.779 55.803 0.011 0.000 0.927 119 Q CB 0.680 29.421 28.738 0.004 0.000 1.154 119 Q HN 0.658 nan 8.270 nan 0.000 0.378 120 Q N 2.259 122.065 119.800 0.009 0.000 2.506 120 Q HA 0.114 4.454 4.340 0.000 0.000 0.380 120 Q C -0.128 175.864 176.000 -0.014 0.000 0.867 120 Q CA 0.242 56.049 55.803 0.007 0.000 1.093 120 Q CB 0.795 29.542 28.738 0.015 0.000 1.388 120 Q HN 0.978 nan 8.270 nan 0.000 0.400 121 T N -3.059 111.489 114.554 -0.009 0.000 3.155 121 T HA -0.006 4.344 4.350 0.000 0.000 0.264 121 T C 0.992 175.686 174.700 -0.010 0.000 1.160 121 T CA 0.692 62.784 62.100 -0.012 0.000 1.075 121 T CB -0.011 68.853 68.868 -0.006 0.000 0.921 121 T HN 0.095 nan 8.240 nan 0.000 0.533 122 N N 0.764 119.460 118.700 -0.007 0.000 2.203 122 N HA 0.130 4.870 4.740 0.000 0.000 0.207 122 N C -0.201 175.309 175.510 -0.000 0.000 1.130 122 N CA 0.020 53.070 53.050 -0.000 0.000 0.861 122 N CB 0.388 38.878 38.487 0.005 0.000 1.005 122 N HN 0.375 nan 8.380 nan 0.000 0.507 123 T N 3.069 117.612 114.554 -0.020 0.000 2.908 123 T HA 0.086 4.436 4.350 0.000 0.000 0.301 123 T C -2.397 172.316 174.700 0.020 0.000 1.019 123 T CA -0.419 61.662 62.100 -0.031 0.000 1.152 123 T CB 0.780 69.561 68.868 -0.146 0.000 0.966 123 T HN 0.064 nan 8.240 nan 0.000 0.540 124 P HA 0.256 nan 4.420 nan 0.000 0.271 124 P C -2.464 174.937 177.300 0.168 0.000 1.216 124 P CA -1.518 61.645 63.100 0.104 0.000 0.776 124 P CB -0.214 31.549 31.700 0.106 0.000 0.881 125 P HA 0.336 nan 4.420 nan 0.000 0.268 125 P C 0.184 177.570 177.300 0.143 0.000 1.205 125 P CA 0.712 63.888 63.100 0.126 0.000 0.771 125 P CB 0.409 32.147 31.700 0.064 0.000 0.858 126 G N 1.663 110.570 108.800 0.179 0.000 2.315 126 G HA2 0.128 4.088 3.960 0.000 0.000 0.294 126 G HA3 0.128 4.088 3.960 0.000 0.000 0.294 126 G C -1.827 173.089 174.900 0.027 0.000 1.300 126 G CA -0.712 44.397 45.100 0.016 0.000 0.843 126 G HN 0.372 nan 8.290 nan 0.000 0.527 127 N N 0.195 118.803 118.700 -0.153 0.000 2.425 127 N HA 0.526 5.266 4.740 0.000 0.000 0.268 127 N C -1.406 173.963 175.510 -0.235 0.000 0.991 127 N CA -0.008 52.999 53.050 -0.072 0.000 0.931 127 N CB 1.436 39.887 38.487 -0.060 0.000 1.130 127 N HN 0.405 nan 8.380 nan 0.000 0.493 128 Y N 0.217 120.513 120.300 -0.006 0.000 2.446 128 Y HA 0.443 4.993 4.550 0.000 0.000 0.338 128 Y C 0.610 176.508 175.900 -0.003 0.000 1.055 128 Y CA -0.464 57.635 58.100 -0.003 0.000 1.101 128 Y CB 2.065 40.522 38.460 -0.004 0.000 1.221 128 Y HN 0.240 nan 8.280 nan 0.000 0.460 129 T N 3.639 118.270 114.554 0.128 0.000 2.909 129 T HA 0.536 4.886 4.350 0.000 0.000 0.299 129 T C -1.918 172.820 174.700 0.063 0.000 1.073 129 T CA -0.646 61.495 62.100 0.069 0.000 0.999 129 T CB 1.767 70.652 68.868 0.028 0.000 1.098 129 T HN 0.393 nan 8.240 nan 0.000 0.477 130 L N 2.253 123.491 121.223 0.026 0.000 2.406 130 L HA 0.703 5.043 4.340 0.000 0.000 0.272 130 L C -0.853 176.006 176.870 -0.019 0.000 0.980 130 L CA 0.006 54.846 54.840 -0.001 0.000 0.831 130 L CB 1.858 43.896 42.059 -0.035 0.000 1.253 130 L HN 0.670 nan 8.230 nan 0.000 0.406 131 T N 6.403 120.952 114.554 -0.008 0.000 2.779 131 T HA 0.670 5.020 4.350 0.000 0.000 0.280 131 T C -0.490 174.201 174.700 -0.014 0.000 0.987 131 T CA -0.234 61.864 62.100 -0.004 0.000 0.966 131 T CB 0.877 69.756 68.868 0.017 0.000 0.933 131 T HN 0.465 nan 8.240 nan 0.000 0.442 132 L N 2.995 124.204 121.223 -0.023 0.000 2.381 132 L HA 0.517 4.857 4.340 0.000 0.000 0.274 132 L C 0.051 176.935 176.870 0.025 0.000 0.988 132 L CA -0.779 54.042 54.840 -0.032 0.000 0.824 132 L CB 2.093 44.105 42.059 -0.078 0.000 1.263 132 L HN 0.566 nan 8.230 nan 0.000 0.410 133 T N 1.470 116.052 114.554 0.047 0.000 2.794 133 T HA 0.473 4.823 4.350 0.000 0.000 0.280 133 T C 0.397 175.248 174.700 0.252 0.000 0.987 133 T CA -0.516 61.666 62.100 0.136 0.000 0.993 133 T CB 1.695 70.661 68.868 0.163 0.000 0.939 133 T HN 0.692 nan 8.240 nan 0.000 0.449 134 G N 0.920 109.875 108.800 0.260 0.000 2.503 134 G HA2 0.616 4.576 3.960 0.000 0.000 0.257 134 G HA3 0.616 4.576 3.960 0.000 0.000 0.257 134 G C 0.176 175.297 174.900 0.368 0.000 1.214 134 G CA 0.031 45.325 45.100 0.323 0.000 0.839 134 G HN 1.025 nan 8.290 nan 0.000 0.559 135 G N -0.340 108.677 108.800 0.361 0.000 2.364 135 G HA2 0.587 4.547 3.960 0.000 0.000 0.286 135 G HA3 0.587 4.547 3.960 0.000 0.000 0.286 135 G C -1.550 173.426 174.900 0.127 0.000 1.241 135 G CA -0.190 44.906 45.100 -0.007 0.000 0.887 135 G HN 1.359 nan 8.290 nan 0.000 0.484 136 Y N -2.483 117.709 120.300 -0.179 0.000 2.581 136 Y HA 0.821 5.371 4.550 0.000 0.000 0.345 136 Y C -1.010 174.916 175.900 0.044 0.000 1.036 136 Y CA -2.014 56.093 58.100 0.013 0.000 1.042 136 Y CB 1.724 40.175 38.460 -0.015 0.000 1.289 136 Y HN 0.811 nan 8.280 nan 0.000 0.471 137 W N 2.153 123.525 121.300 0.119 0.000 2.719 137 W HA 0.854 5.514 4.660 -0.000 0.000 0.352 137 W C -1.514 174.949 176.519 -0.093 0.000 1.085 137 W CA -0.891 56.431 57.345 -0.039 0.000 1.187 137 W CB 2.165 31.502 29.460 -0.204 0.000 1.417 137 W HN 0.951 nan 8.180 nan 0.000 0.557 138 A N 3.722 126.002 122.820 -0.900 0.000 2.604 138 A HA 0.603 4.923 4.320 0.000 0.000 0.295 138 A C -1.399 175.301 177.584 -1.474 0.000 1.067 138 A CA -1.092 50.429 52.037 -0.859 0.000 0.683 138 A CB 1.468 20.254 19.000 -0.356 0.000 1.281 138 A HN 0.640 nan 8.150 nan 0.000 0.407 139 K N 0.000 119.816 120.400 -0.973 0.000 2.780 139 K HA 0.000 4.320 4.320 0.000 0.000 0.191 139 K CA 0.000 55.892 56.287 -0.659 0.000 0.838 139 K CB 0.000 32.348 32.500 -0.254 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543