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 3c5o_1_D DATA FIRST_RESID 2 DATA SEQUENCE TPTLETKYVF TITARIGDVT SAGEIGTGVR RIIPILGGEV KGEGISGQVL DATA SEQUENCE PFGADFQIIR PNELIELEAK YAFETDDGAV VYVENVGIRF GPVELLRKLK DATA SEQUENCE RGEPVDPKVI YFRTRPRFET GHPNYQWLXQ YLFVGSAARH ADRVVIDVHQ DATA SEQUENCE VL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.704 174.700 0.007 0.000 1.109 2 T CA 0.000 62.104 62.100 0.006 0.000 1.349 2 T CB 0.000 68.872 68.868 0.006 0.000 0.612 3 P HA 0.419 nan 4.420 nan 0.000 0.267 3 P C -0.261 177.044 177.300 0.009 0.000 1.200 3 P CA -0.065 63.040 63.100 0.009 0.000 0.772 3 P CB 0.431 32.136 31.700 0.009 0.000 0.855 4 T N -0.596 113.964 114.554 0.010 0.000 2.908 4 T HA 0.677 4.993 4.350 -0.057 0.000 0.290 4 T C -1.012 173.696 174.700 0.013 0.000 1.034 4 T CA -0.894 61.213 62.100 0.011 0.000 1.010 4 T CB 1.353 70.228 68.868 0.011 0.000 1.068 4 T HN 0.262 nan 8.240 nan 0.000 0.481 5 L N 1.505 122.735 121.223 0.012 0.000 2.409 5 L HA 0.561 4.867 4.340 -0.057 0.000 0.272 5 L C -0.981 175.898 176.870 0.014 0.000 0.980 5 L CA -0.470 54.379 54.840 0.014 0.000 0.826 5 L CB 1.905 43.972 42.059 0.013 0.000 1.268 5 L HN 0.867 nan 8.230 nan 0.000 0.407 6 E N 2.810 123.021 120.200 0.018 0.000 2.156 6 E HA 0.661 4.977 4.350 -0.057 0.000 0.279 6 E C -0.699 175.915 176.600 0.023 0.000 0.965 6 E CA -0.723 55.690 56.400 0.021 0.000 0.789 6 E CB 1.467 31.181 29.700 0.024 0.000 1.098 6 E HN 0.622 nan 8.360 nan 0.000 0.397 7 T N 0.104 114.675 114.554 0.028 0.000 2.901 7 T HA 0.568 4.884 4.350 -0.057 0.000 0.293 7 T C -0.724 174.025 174.700 0.080 0.000 1.084 7 T CA -1.130 60.997 62.100 0.045 0.000 1.008 7 T CB 1.933 70.827 68.868 0.043 0.000 1.170 7 T HN 0.351 nan 8.240 nan 0.000 0.509 8 K N 1.152 121.615 120.400 0.104 0.000 2.535 8 K HA 0.323 4.608 4.320 -0.057 0.000 0.250 8 K C -1.672 175.010 176.600 0.138 0.000 0.948 8 K CA -0.847 55.504 56.287 0.108 0.000 0.796 8 K CB 2.051 34.557 32.500 0.009 0.000 1.216 8 K HN 0.794 nan 8.250 nan 0.000 0.432 9 Y N 3.932 124.255 120.300 0.038 0.000 2.526 9 Y HA 0.103 4.608 4.550 -0.074 0.000 0.330 9 Y C 0.024 175.839 175.900 -0.141 0.000 1.156 9 Y CA 0.556 58.507 58.100 -0.248 0.000 1.419 9 Y CB 0.913 39.205 38.460 -0.280 0.000 1.250 9 Y HN 0.358 nan 8.280 nan 0.000 0.540 10 V N 6.324 125.648 119.914 -0.983 0.000 3.159 10 V HA 0.219 4.305 4.120 -0.057 0.000 0.234 10 V C -0.782 174.985 176.094 -0.545 0.000 1.313 10 V CA 0.643 62.633 62.300 -0.517 0.000 1.271 10 V CB 0.158 31.947 31.823 -0.056 0.000 1.053 10 V HN 0.734 nan 8.190 nan 0.000 0.476 11 F N -2.525 116.889 119.950 -0.892 0.000 2.807 11 F HA 0.677 5.158 4.527 -0.076 0.000 0.316 11 F C -1.030 174.580 175.800 -0.315 0.000 1.162 11 F CA -0.727 56.967 58.000 -0.511 0.000 0.910 11 F CB 1.405 40.257 39.000 -0.247 0.000 1.314 11 F HN -0.354 nan 8.300 nan 0.000 0.454 12 T N 2.683 117.356 114.554 0.199 0.000 2.786 12 T HA 0.646 4.962 4.350 -0.057 0.000 0.283 12 T C -0.401 174.375 174.700 0.127 0.000 0.992 12 T CA -0.356 61.838 62.100 0.156 0.000 0.954 12 T CB 0.929 69.898 68.868 0.170 0.000 0.934 12 T HN 0.542 nan 8.240 nan 0.000 0.440 13 I N 2.518 123.147 120.570 0.097 0.000 2.677 13 I HA 0.442 4.577 4.170 -0.057 0.000 0.305 13 I C 0.260 176.376 176.117 -0.002 0.000 0.988 13 I CA -0.393 60.927 61.300 0.033 0.000 1.260 13 I CB 1.646 39.714 38.000 0.112 0.000 1.410 13 I HN 0.531 nan 8.210 nan 0.000 0.523 14 T N 4.155 118.691 114.554 -0.031 0.000 3.223 14 T HA 0.388 4.704 4.350 -0.057 0.000 0.334 14 T C -0.541 174.115 174.700 -0.073 0.000 0.940 14 T CA -0.479 61.594 62.100 -0.045 0.000 1.272 14 T CB 0.866 69.717 68.868 -0.029 0.000 0.982 14 T HN 0.624 nan 8.240 nan 0.000 0.512 15 A N 3.205 125.954 122.820 -0.120 0.000 2.279 15 A HA 0.535 4.820 4.320 -0.057 0.000 0.306 15 A C 0.519 178.014 177.584 -0.148 0.000 1.300 15 A CA -0.622 51.295 52.037 -0.201 0.000 0.925 15 A CB 0.211 18.946 19.000 -0.442 0.000 1.152 15 A HN 0.695 nan 8.150 nan 0.000 0.544 16 R N 2.351 122.784 120.500 -0.113 0.000 2.343 16 R HA 0.246 4.552 4.340 -0.057 0.000 0.326 16 R C -0.101 176.144 176.300 -0.092 0.000 1.055 16 R CA 0.204 56.257 56.100 -0.078 0.000 0.961 16 R CB -0.149 30.117 30.300 -0.057 0.000 0.978 16 R HN 0.788 nan 8.270 nan 0.000 0.443 17 I N -0.965 119.559 120.570 -0.077 0.000 2.783 17 I HA 0.678 4.814 4.170 -0.057 0.000 0.312 17 I C 0.692 176.775 176.117 -0.055 0.000 0.988 17 I CA -0.792 60.459 61.300 -0.082 0.000 1.182 17 I CB 1.497 39.449 38.000 -0.080 0.000 1.368 17 I HN 0.403 nan 8.210 nan 0.000 0.511 18 G N 1.071 109.837 108.800 -0.058 0.000 3.107 18 G HA2 0.362 4.288 3.960 -0.057 0.000 0.232 18 G HA3 0.362 4.288 3.960 -0.057 0.000 0.232 18 G C -1.229 173.649 174.900 -0.036 0.000 1.339 18 G CA -0.601 44.475 45.100 -0.041 0.000 1.033 18 G HN 0.629 nan 8.290 nan 0.000 0.567 19 D N -0.411 119.973 120.400 -0.027 0.000 2.423 19 D HA 0.297 4.902 4.640 -0.057 0.000 0.238 19 D C 0.450 176.733 176.300 -0.029 0.000 1.142 19 D CA 0.132 54.119 54.000 -0.022 0.000 0.884 19 D CB 1.433 42.224 40.800 -0.014 0.000 1.199 19 D HN 0.064 nan 8.370 nan 0.000 0.438 20 V N 2.488 122.387 119.914 -0.025 0.000 2.530 20 V HA 0.264 4.350 4.120 -0.057 0.000 0.282 20 V C 0.543 176.626 176.094 -0.019 0.000 1.048 20 V CA -0.172 62.111 62.300 -0.028 0.000 0.997 20 V CB 1.262 33.071 31.823 -0.024 0.000 0.987 20 V HN 0.498 nan 8.190 nan 0.000 0.477 21 T N 3.616 118.158 114.554 -0.020 0.000 2.792 21 T HA 0.425 4.741 4.350 -0.057 0.000 0.280 21 T C -0.133 174.570 174.700 0.006 0.000 0.990 21 T CA -0.368 61.730 62.100 -0.004 0.000 0.960 21 T CB 1.458 70.326 68.868 0.000 0.000 0.939 21 T HN 0.685 nan 8.240 nan 0.000 0.439 22 S N 1.198 116.905 115.700 0.012 0.000 2.472 22 S HA 0.655 5.091 4.470 -0.057 0.000 0.303 22 S C 0.823 175.438 174.600 0.025 0.000 1.099 22 S CA -0.512 57.699 58.200 0.018 0.000 1.077 22 S CB 1.043 64.251 63.200 0.012 0.000 1.031 22 S HN 0.804 nan 8.310 nan 0.000 0.487 23 A N 3.365 126.205 122.820 0.033 0.000 2.197 23 A HA 0.682 4.968 4.320 -0.057 0.000 0.210 23 A C 1.240 178.839 177.584 0.026 0.000 1.180 23 A CA 0.631 52.688 52.037 0.033 0.000 0.846 23 A CB -0.911 18.116 19.000 0.046 0.000 0.884 23 A HN 1.993 nan 8.150 nan 0.000 0.487 24 G N -0.471 108.342 108.800 0.023 0.000 2.582 24 G HA2 -0.085 3.840 3.960 -0.057 0.000 0.222 24 G HA3 -0.085 3.840 3.960 -0.057 0.000 0.222 24 G C -0.847 174.064 174.900 0.017 0.000 1.311 24 G CA -0.434 44.676 45.100 0.018 0.000 0.915 24 G HN 0.215 nan 8.290 nan 0.000 0.528 25 E N 0.008 120.217 120.200 0.014 0.000 2.324 25 E HA 0.277 4.592 4.350 -0.057 0.000 0.271 25 E C 1.071 177.678 176.600 0.012 0.000 1.028 25 E CA -0.002 56.405 56.400 0.012 0.000 0.890 25 E CB 0.849 30.555 29.700 0.010 0.000 1.004 25 E HN 0.421 nan 8.360 nan 0.000 0.431 26 I N 1.610 122.187 120.570 0.011 0.000 3.875 26 I HA 0.057 4.193 4.170 -0.057 0.000 0.329 26 I C 1.586 177.707 176.117 0.006 0.000 1.295 26 I CA 0.417 61.723 61.300 0.009 0.000 1.129 26 I CB -0.020 37.986 38.000 0.011 0.000 1.008 26 I HN 0.777 nan 8.210 nan 0.000 0.413 27 G N 1.470 110.274 108.800 0.006 0.000 2.396 27 G HA2 -0.399 3.527 3.960 -0.057 0.000 0.242 27 G HA3 -0.399 3.527 3.960 -0.057 0.000 0.242 27 G C 1.179 176.081 174.900 0.003 0.000 1.069 27 G CA 0.867 45.970 45.100 0.004 0.000 0.633 27 G HN 0.424 nan 8.290 nan 0.000 0.517 28 T N -1.195 113.361 114.554 0.003 0.000 3.186 28 T HA 0.596 4.912 4.350 -0.057 0.000 0.257 28 T C 1.107 175.808 174.700 0.001 0.000 1.029 28 T CA 1.162 63.262 62.100 0.001 0.000 0.916 28 T CB 0.549 69.416 68.868 -0.001 0.000 1.041 28 T HN 2.386 nan 8.240 nan 0.000 0.562 29 G N 0.150 108.952 108.800 0.005 0.000 2.351 29 G HA2 0.287 4.213 3.960 -0.057 0.000 0.353 29 G HA3 0.287 4.213 3.960 -0.057 0.000 0.353 29 G C -1.669 173.238 174.900 0.012 0.000 1.358 29 G CA -0.609 44.495 45.100 0.007 0.000 0.995 29 G HN 0.353 nan 8.290 nan 0.000 0.611 30 V N 0.882 120.804 119.914 0.014 0.000 2.370 30 V HA 0.641 4.727 4.120 -0.057 0.000 0.279 30 V C 0.697 176.806 176.094 0.025 0.000 1.029 30 V CA -0.528 61.782 62.300 0.018 0.000 0.870 30 V CB 1.298 33.130 31.823 0.015 0.000 0.984 30 V HN 0.926 nan 8.190 nan 0.000 0.451 31 R N 6.062 126.582 120.500 0.033 0.000 2.265 31 R HA 0.573 4.879 4.340 -0.057 0.000 0.314 31 R C -0.120 176.211 176.300 0.052 0.000 1.053 31 R CA -0.212 55.919 56.100 0.052 0.000 0.931 31 R CB 0.482 30.817 30.300 0.059 0.000 1.024 31 R HN 0.845 nan 8.270 nan 0.000 0.457 32 R N 2.976 123.511 120.500 0.058 0.000 2.771 32 R HA 0.587 4.892 4.340 -0.057 0.000 0.274 32 R C -1.290 175.030 176.300 0.032 0.000 0.987 32 R CA -0.962 55.161 56.100 0.038 0.000 0.908 32 R CB 1.157 31.463 30.300 0.010 0.000 1.213 32 R HN 0.428 nan 8.270 nan 0.000 0.468 33 I N 2.232 122.794 120.570 -0.014 0.000 2.509 33 I HA 0.426 4.562 4.170 -0.057 0.000 0.293 33 I C -0.491 175.527 176.117 -0.164 0.000 1.020 33 I CA -0.783 60.433 61.300 -0.139 0.000 1.088 33 I CB 2.234 40.161 38.000 -0.121 0.000 1.267 33 I HN 0.537 nan 8.210 nan 0.000 0.430 34 I N 6.453 126.874 120.570 -0.248 0.000 2.563 34 I HA 0.353 4.489 4.170 -0.057 0.000 0.276 34 I C -2.467 173.531 176.117 -0.197 0.000 1.074 34 I CA -1.797 59.400 61.300 -0.173 0.000 1.124 34 I CB 1.064 38.990 38.000 -0.124 0.000 1.225 34 I HN 0.230 nan 8.210 nan 0.000 0.482 35 P HA 0.114 nan 4.420 nan 0.000 0.269 35 P C -0.575 176.656 177.300 -0.115 0.000 1.205 35 P CA 0.349 63.377 63.100 -0.119 0.000 0.780 35 P CB 0.736 32.399 31.700 -0.062 0.000 0.858 36 I N 1.727 122.238 120.570 -0.098 0.000 2.468 36 I HA 0.176 4.312 4.170 -0.057 0.000 0.285 36 I C 0.732 176.791 176.117 -0.097 0.000 1.039 36 I CA -0.420 60.802 61.300 -0.130 0.000 1.074 36 I CB 1.368 39.233 38.000 -0.225 0.000 1.228 36 I HN 0.213 nan 8.210 nan 0.000 0.436 37 L N 3.595 124.764 121.223 -0.091 0.000 2.858 37 L HA 0.872 5.178 4.340 -0.057 0.000 0.251 37 L C 0.514 177.334 176.870 -0.084 0.000 1.149 37 L CA -0.201 54.599 54.840 -0.067 0.000 0.955 37 L CB 0.361 42.398 42.059 -0.037 0.000 1.289 37 L HN 0.630 nan 8.230 nan 0.000 0.542 38 G N -1.448 107.290 108.800 -0.103 0.000 2.344 38 G HA2 0.503 4.429 3.960 -0.057 0.000 0.282 38 G HA3 0.503 4.429 3.960 -0.057 0.000 0.282 38 G C -0.464 174.384 174.900 -0.086 0.000 1.281 38 G CA 0.213 45.255 45.100 -0.096 0.000 0.877 38 G HN 0.817 nan 8.290 nan 0.000 0.494 39 G N -1.078 107.683 108.800 -0.065 0.000 2.462 39 G HA2 0.512 4.438 3.960 -0.057 0.000 0.685 39 G HA3 0.512 4.438 3.960 -0.057 0.000 0.685 39 G C -0.789 174.076 174.900 -0.058 0.000 1.295 39 G CA 0.399 45.464 45.100 -0.059 0.000 0.941 39 G HN 1.684 nan 8.290 nan 0.000 0.554 40 E N -0.761 119.398 120.200 -0.068 0.000 2.238 40 E HA 0.677 4.993 4.350 -0.057 0.000 0.267 40 E C -0.596 175.909 176.600 -0.158 0.000 0.887 40 E CA -0.945 55.398 56.400 -0.094 0.000 0.769 40 E CB 2.528 32.188 29.700 -0.067 0.000 1.187 40 E HN 0.676 nan 8.360 nan 0.000 0.416 41 V N 2.056 121.794 119.914 -0.294 0.000 2.713 41 V HA 0.533 4.619 4.120 -0.057 0.000 0.307 41 V C -0.017 175.905 176.094 -0.287 0.000 1.052 41 V CA -0.663 61.372 62.300 -0.442 0.000 0.967 41 V CB 1.338 32.479 31.823 -1.136 0.000 1.019 41 V HN 0.608 nan 8.190 nan 0.000 0.459 42 K N 1.939 122.232 120.400 -0.177 0.000 2.569 42 K HA 0.686 4.972 4.320 -0.057 0.000 0.259 42 K C -0.261 176.369 176.600 0.049 0.000 0.932 42 K CA -0.226 56.029 56.287 -0.054 0.000 0.833 42 K CB 2.375 34.869 32.500 -0.009 0.000 1.340 42 K HN 1.073 nan 8.250 nan 0.000 0.429 43 G N 1.200 110.031 108.800 0.051 0.000 2.367 43 G HA2 0.047 3.973 3.960 -0.057 0.000 0.272 43 G HA3 0.047 3.973 3.960 -0.057 0.000 0.272 43 G C -1.662 173.285 174.900 0.078 0.000 1.271 43 G CA -0.761 44.403 45.100 0.107 0.000 0.893 43 G HN 0.309 nan 8.290 nan 0.000 0.485 44 E N 0.899 121.151 120.200 0.087 0.000 2.194 44 E HA 0.430 4.746 4.350 -0.057 0.000 0.284 44 E C 1.154 177.786 176.600 0.054 0.000 1.035 44 E CA 0.469 56.901 56.400 0.054 0.000 0.836 44 E CB 1.071 30.789 29.700 0.029 0.000 1.070 44 E HN 1.869 nan 8.360 nan 0.000 0.401 45 G N 3.666 112.490 108.800 0.041 0.000 2.205 45 G HA2 -0.318 3.608 3.960 -0.057 0.000 0.269 45 G HA3 -0.318 3.608 3.960 -0.057 0.000 0.269 45 G C 0.459 175.432 174.900 0.121 0.000 0.977 45 G CA 1.020 46.150 45.100 0.050 0.000 0.652 45 G HN 0.602 nan 8.290 nan 0.000 0.539 46 I N -1.696 118.942 120.570 0.112 0.000 2.668 46 I HA 0.790 4.926 4.170 -0.057 0.000 0.276 46 I C -0.193 175.886 176.117 -0.063 0.000 1.139 46 I CA -0.684 60.669 61.300 0.089 0.000 1.133 46 I CB 1.463 39.487 38.000 0.039 0.000 1.327 46 I HN 0.039 nan 8.210 nan 0.000 0.520 47 S N 3.770 119.454 115.700 -0.027 0.000 2.578 47 S HA 0.975 5.410 4.470 -0.057 0.000 0.283 47 S C 0.071 174.621 174.600 -0.083 0.000 1.195 47 S CA 0.243 58.403 58.200 -0.067 0.000 1.050 47 S CB 1.070 64.256 63.200 -0.024 0.000 1.012 47 S HN 1.064 nan 8.310 nan 0.000 0.511 48 G N 2.265 110.993 108.800 -0.120 0.000 2.488 48 G HA2 0.417 4.342 3.960 -0.057 0.000 0.301 48 G HA3 0.417 4.342 3.960 -0.057 0.000 0.301 48 G C -2.243 172.614 174.900 -0.072 0.000 1.339 48 G CA -0.566 44.497 45.100 -0.062 0.000 0.803 48 G HN 0.560 nan 8.290 nan 0.000 0.482 49 Q N 0.240 120.044 119.800 0.007 0.000 2.330 49 Q HA 0.484 4.790 4.340 -0.057 0.000 0.269 49 Q C -0.270 175.771 176.000 0.070 0.000 1.022 49 Q CA -0.621 55.181 55.803 -0.001 0.000 0.796 49 Q CB 2.587 31.324 28.738 -0.003 0.000 1.271 49 Q HN 0.393 nan 8.270 nan 0.000 0.450 50 V N 3.857 123.793 119.914 0.037 0.000 2.655 50 V HA 0.067 4.153 4.120 -0.057 0.000 0.300 50 V C 0.694 176.765 176.094 -0.038 0.000 1.044 50 V CA 0.168 62.522 62.300 0.091 0.000 1.095 50 V CB 0.309 32.189 31.823 0.095 0.000 0.952 50 V HN 0.583 nan 8.190 nan 0.000 0.485 51 L N 7.220 128.373 121.223 -0.117 0.000 2.375 51 L HA 0.365 4.670 4.340 -0.057 0.000 0.271 51 L C -1.624 174.863 176.870 -0.638 0.000 1.107 51 L CA -1.602 52.980 54.840 -0.429 0.000 0.806 51 L CB 1.405 43.106 42.059 -0.596 0.000 1.146 51 L HN 0.490 nan 8.230 nan 0.000 0.447 52 P HA 0.109 nan 4.420 nan 0.000 0.237 52 P C -1.183 175.984 177.300 -0.221 0.000 1.723 52 P CA 0.227 63.128 63.100 -0.332 0.000 0.882 52 P CB -0.605 31.023 31.700 -0.121 0.000 1.810 53 F N -3.126 116.864 119.950 0.066 0.000 2.779 53 F HA 0.770 5.264 4.527 -0.056 0.000 0.316 53 F C 0.353 176.219 175.800 0.110 0.000 1.164 53 F CA -0.945 57.098 58.000 0.072 0.000 0.924 53 F CB 0.298 39.343 39.000 0.074 0.000 1.348 53 F HN 0.205 nan 8.300 nan 0.000 0.467 54 G N -0.083 108.954 108.800 0.395 0.000 2.757 54 G HA2 0.535 4.460 3.960 -0.057 0.000 0.638 54 G HA3 0.535 4.460 3.960 -0.057 0.000 0.638 54 G C -1.181 173.792 174.900 0.122 0.000 1.344 54 G CA 0.066 45.355 45.100 0.315 0.000 0.855 54 G HN 2.571 nan 8.290 nan 0.000 0.537 55 A N -0.675 122.166 122.820 0.035 0.000 2.601 55 A HA 0.678 4.964 4.320 -0.057 0.000 0.291 55 A C -1.326 176.065 177.584 -0.322 0.000 1.075 55 A CA 0.358 52.234 52.037 -0.269 0.000 0.671 55 A CB 1.771 20.428 19.000 -0.572 0.000 1.277 55 A HN 1.299 nan 8.150 nan 0.000 0.417 56 D N 0.612 120.810 120.400 -0.337 0.000 2.313 56 D HA 0.590 5.196 4.640 -0.057 0.000 0.239 56 D C -1.307 174.781 176.300 -0.354 0.000 1.142 56 D CA 0.333 54.211 54.000 -0.204 0.000 0.847 56 D CB 0.117 40.858 40.800 -0.097 0.000 1.082 56 D HN 0.222 nan 8.370 nan 0.000 0.480 57 F N 2.536 122.516 119.950 0.049 0.000 2.411 57 F HA 0.365 4.857 4.527 -0.058 0.000 0.352 57 F C 0.888 176.706 175.800 0.029 0.000 1.123 57 F CA -0.674 57.349 58.000 0.037 0.000 1.044 57 F CB 1.191 40.217 39.000 0.043 0.000 1.135 57 F HN 0.066 nan 8.300 nan 0.000 0.461 58 Q N 3.368 123.262 119.800 0.157 0.000 2.416 58 Q HA 0.670 4.976 4.340 -0.057 0.000 0.279 58 Q C -1.129 174.914 176.000 0.073 0.000 1.101 58 Q CA -1.115 54.741 55.803 0.089 0.000 0.830 58 Q CB 3.365 32.123 28.738 0.032 0.000 1.402 58 Q HN 0.454 nan 8.270 nan 0.000 0.445 59 I N 2.052 122.650 120.570 0.047 0.000 2.509 59 I HA 0.428 4.564 4.170 -0.057 0.000 0.293 59 I C -0.612 175.513 176.117 0.014 0.000 1.020 59 I CA -0.673 60.645 61.300 0.030 0.000 1.088 59 I CB 1.776 39.791 38.000 0.025 0.000 1.267 59 I HN 0.549 nan 8.210 nan 0.000 0.430 60 I N 5.816 126.393 120.570 0.012 0.000 2.328 60 I HA 0.344 4.480 4.170 -0.057 0.000 0.287 60 I C 0.583 176.704 176.117 0.006 0.000 1.012 60 I CA -0.611 60.694 61.300 0.008 0.000 1.195 60 I CB 0.838 38.844 38.000 0.011 0.000 1.350 60 I HN 0.427 nan 8.210 nan 0.000 0.464 61 R N 6.368 126.865 120.500 -0.004 0.000 2.694 61 R HA 0.113 4.418 4.340 -0.057 0.000 0.268 61 R C -1.391 174.911 176.300 0.005 0.000 1.061 61 R CA -1.183 54.909 56.100 -0.013 0.000 1.133 61 R CB 0.293 30.565 30.300 -0.047 0.000 1.020 61 R HN 0.318 nan 8.270 nan 0.000 0.475 62 P HA -0.218 nan 4.420 nan 0.000 0.217 62 P C 0.430 177.748 177.300 0.030 0.000 1.148 62 P CA 1.425 64.534 63.100 0.014 0.000 0.834 62 P CB 0.059 31.764 31.700 0.008 0.000 0.783 63 N N -0.725 117.994 118.700 0.032 0.000 2.461 63 N HA -0.109 4.597 4.740 -0.057 0.000 0.188 63 N C 0.403 176.010 175.510 0.161 0.000 1.134 63 N CA 0.670 53.770 53.050 0.084 0.000 0.878 63 N CB -0.766 37.760 38.487 0.065 0.000 0.972 63 N HN 0.181 nan 8.380 nan 0.000 0.456 64 E N -1.594 118.670 120.200 0.106 0.000 4.217 64 E HA -0.190 4.125 4.350 -0.057 0.000 0.365 64 E C -0.349 176.353 176.600 0.170 0.000 0.647 64 E CA 0.229 56.702 56.400 0.121 0.000 1.399 64 E CB -1.826 27.942 29.700 0.114 0.000 1.766 64 E HN 0.463 nan 8.360 nan 0.000 0.394 65 L N 1.705 123.020 121.223 0.154 0.000 2.485 65 L HA 0.229 4.535 4.340 -0.057 0.000 0.275 65 L C 0.088 176.971 176.870 0.022 0.000 1.207 65 L CA 0.211 55.101 54.840 0.084 0.000 0.855 65 L CB 0.348 42.213 42.059 -0.323 0.000 1.114 65 L HN 0.035 nan 8.230 nan 0.000 0.485 66 I N 5.057 125.640 120.570 0.023 0.000 2.355 66 I HA 0.213 4.349 4.170 -0.057 0.000 0.288 66 I C -0.278 175.832 176.117 -0.012 0.000 0.999 66 I CA -0.468 60.823 61.300 -0.015 0.000 1.163 66 I CB 1.439 39.404 38.000 -0.058 0.000 1.316 66 I HN 0.615 nan 8.210 nan 0.000 0.454 67 E N 7.734 127.935 120.200 0.002 0.000 2.167 67 E HA 0.516 4.832 4.350 -0.057 0.000 0.284 67 E C -1.449 175.177 176.600 0.044 0.000 1.016 67 E CA -0.748 55.668 56.400 0.026 0.000 0.817 67 E CB 1.317 31.030 29.700 0.021 0.000 1.080 67 E HN 0.319 nan 8.360 nan 0.000 0.397 68 L N 2.072 123.336 121.223 0.068 0.000 2.331 68 L HA 0.476 4.782 4.340 -0.057 0.000 0.275 68 L C 0.056 176.997 176.870 0.118 0.000 1.022 68 L CA -0.548 54.347 54.840 0.091 0.000 0.812 68 L CB 1.217 43.343 42.059 0.113 0.000 1.257 68 L HN 0.628 nan 8.230 nan 0.000 0.435 69 E N 1.317 121.606 120.200 0.148 0.000 2.768 69 E HA 0.525 4.841 4.350 -0.057 0.000 0.290 69 E C -1.297 175.445 176.600 0.238 0.000 1.100 69 E CA -0.384 56.118 56.400 0.171 0.000 0.768 69 E CB 1.624 31.426 29.700 0.170 0.000 1.501 69 E HN 0.731 nan 8.360 nan 0.000 0.384 70 A N 3.421 126.369 122.820 0.212 0.000 2.289 70 A HA 0.467 4.753 4.320 -0.057 0.000 0.298 70 A C -0.289 177.480 177.584 0.309 0.000 1.208 70 A CA -0.390 51.814 52.037 0.278 0.000 0.845 70 A CB 0.471 19.647 19.000 0.294 0.000 1.125 70 A HN 0.367 nan 8.150 nan 0.000 0.517 71 K N 2.473 123.096 120.400 0.371 0.000 2.483 71 K HA 0.563 4.849 4.320 -0.057 0.000 0.256 71 K C -1.365 175.486 176.600 0.418 0.000 0.961 71 K CA -0.277 56.176 56.287 0.277 0.000 0.873 71 K CB 1.373 34.091 32.500 0.364 0.000 1.107 71 K HN 0.822 nan 8.250 nan 0.000 0.432 72 Y N -0.580 119.764 120.300 0.074 0.000 2.900 72 Y HA 0.810 5.325 4.550 -0.058 0.000 0.318 72 Y C -1.692 174.291 175.900 0.138 0.000 1.457 72 Y CA -1.558 56.627 58.100 0.140 0.000 1.082 72 Y CB 1.154 39.656 38.460 0.070 0.000 1.419 72 Y HN 0.411 nan 8.280 nan 0.000 0.459 73 A N 0.868 123.842 122.820 0.256 0.000 2.549 73 A HA 0.777 5.063 4.320 -0.057 0.000 0.297 73 A C -1.748 175.941 177.584 0.174 0.000 1.061 73 A CA -0.687 51.425 52.037 0.126 0.000 0.690 73 A CB 1.007 20.130 19.000 0.205 0.000 1.287 73 A HN 1.123 nan 8.150 nan 0.000 0.402 74 F N -0.358 119.566 119.950 -0.043 0.000 2.611 74 F HA 0.881 5.372 4.527 -0.060 0.000 0.324 74 F C -0.293 175.433 175.800 -0.123 0.000 1.061 74 F CA -0.807 57.142 58.000 -0.086 0.000 0.954 74 F CB 1.572 40.505 39.000 -0.112 0.000 1.301 74 F HN 0.613 nan 8.300 nan 0.000 0.482 75 E N 1.214 121.429 120.200 0.026 0.000 2.210 75 E HA 0.387 4.703 4.350 -0.057 0.000 0.266 75 E C -0.712 175.891 176.600 0.006 0.000 0.883 75 E CA -0.747 55.605 56.400 -0.079 0.000 0.761 75 E CB 1.921 31.602 29.700 -0.032 0.000 1.156 75 E HN 0.915 nan 8.360 nan 0.000 0.412 76 T N 0.865 115.356 114.554 -0.106 0.000 2.891 76 T HA 0.181 4.497 4.350 -0.057 0.000 0.294 76 T C 0.583 175.258 174.700 -0.041 0.000 1.065 76 T CA -0.193 61.861 62.100 -0.076 0.000 0.936 76 T CB 0.557 69.286 68.868 -0.232 0.000 1.415 76 T HN 0.309 nan 8.240 nan 0.000 0.572 77 D N 0.121 120.517 120.400 -0.007 0.000 2.137 77 D HA 0.012 4.617 4.640 -0.057 0.000 0.202 77 D C 1.772 178.088 176.300 0.026 0.000 0.970 77 D CA 0.820 54.829 54.000 0.015 0.000 0.837 77 D CB -0.439 40.378 40.800 0.028 0.000 0.981 77 D HN 0.541 nan 8.370 nan 0.000 0.475 78 D N -0.145 120.280 120.400 0.042 0.000 2.221 78 D HA -0.052 4.554 4.640 -0.057 0.000 0.204 78 D C 1.596 177.923 176.300 0.046 0.000 0.982 78 D CA 1.686 55.721 54.000 0.057 0.000 0.857 78 D CB -0.013 40.814 40.800 0.046 0.000 0.934 78 D HN 0.382 nan 8.370 nan 0.000 0.475 79 G N -0.412 108.375 108.800 -0.021 0.000 2.143 79 G HA2 -0.101 3.825 3.960 -0.057 0.000 0.175 79 G HA3 -0.101 3.825 3.960 -0.057 0.000 0.175 79 G C 0.351 175.231 174.900 -0.033 0.000 1.004 79 G CA 0.147 45.248 45.100 0.001 0.000 0.671 79 G HN 0.599 nan 8.290 nan 0.000 0.512 80 A N -0.135 122.561 122.820 -0.206 0.000 2.440 80 A HA 0.667 4.952 4.320 -0.057 0.000 0.251 80 A C 0.438 177.858 177.584 -0.273 0.000 1.089 80 A CA 0.239 52.116 52.037 -0.266 0.000 0.779 80 A CB 1.026 19.694 19.000 -0.554 0.000 1.022 80 A HN 1.144 nan 8.150 nan 0.000 0.492 81 V N 4.166 123.961 119.914 -0.198 0.000 2.328 81 V HA 0.292 4.378 4.120 -0.057 0.000 0.278 81 V C -0.227 175.665 176.094 -0.337 0.000 1.021 81 V CA -0.391 61.766 62.300 -0.239 0.000 0.838 81 V CB 1.167 32.936 31.823 -0.089 0.000 0.999 81 V HN 0.606 nan 8.190 nan 0.000 0.447 82 V N 5.726 125.244 119.914 -0.661 0.000 2.370 82 V HA 0.313 4.399 4.120 -0.057 0.000 0.279 82 V C -0.468 175.384 176.094 -0.403 0.000 1.029 82 V CA -0.811 61.079 62.300 -0.684 0.000 0.870 82 V CB 1.142 32.197 31.823 -1.280 0.000 0.984 82 V HN 0.748 nan 8.190 nan 0.000 0.451 83 Y N 5.647 125.794 120.300 -0.255 0.000 2.336 83 Y HA 0.592 5.108 4.550 -0.056 0.000 0.335 83 Y C -0.290 175.524 175.900 -0.144 0.000 1.046 83 Y CA -0.508 57.497 58.100 -0.158 0.000 1.198 83 Y CB 1.328 39.735 38.460 -0.088 0.000 1.182 83 Y HN 0.414 nan 8.280 nan 0.000 0.502 84 V N 6.634 126.040 119.914 -0.847 0.000 2.495 84 V HA 0.369 4.455 4.120 -0.057 0.000 0.298 84 V C -0.809 174.657 176.094 -1.047 0.000 1.031 84 V CA -1.010 60.772 62.300 -0.863 0.000 0.871 84 V CB 1.663 32.984 31.823 -0.838 0.000 0.988 84 V HN 0.733 nan 8.190 nan 0.000 0.432 85 E N 3.597 123.340 120.200 -0.761 0.000 2.185 85 E HA 0.331 4.647 4.350 -0.057 0.000 0.261 85 E C -0.793 175.630 176.600 -0.295 0.000 0.879 85 E CA -0.323 55.819 56.400 -0.429 0.000 0.756 85 E CB 1.825 31.359 29.700 -0.276 0.000 1.152 85 E HN 0.684 nan 8.360 nan 0.000 0.416 86 N N 3.406 122.030 118.700 -0.128 0.000 2.564 86 N HA 0.226 4.932 4.740 -0.057 0.000 0.248 86 N C -1.238 174.297 175.510 0.042 0.000 0.986 86 N CA -0.304 52.718 53.050 -0.048 0.000 0.921 86 N CB 1.052 39.568 38.487 0.048 0.000 1.136 86 N HN 0.107 nan 8.380 nan 0.000 0.509 87 V N 2.049 121.975 119.914 0.021 0.000 2.439 87 V HA 0.799 4.884 4.120 -0.057 0.000 0.282 87 V C 0.844 176.986 176.094 0.079 0.000 1.039 87 V CA -0.285 62.049 62.300 0.057 0.000 0.913 87 V CB 1.173 33.018 31.823 0.036 0.000 0.983 87 V HN 0.776 nan 8.190 nan 0.000 0.460 88 G N 3.954 112.823 108.800 0.115 0.000 2.548 88 G HA2 0.718 4.644 3.960 -0.057 0.000 0.301 88 G HA3 0.718 4.644 3.960 -0.057 0.000 0.301 88 G C -1.516 173.480 174.900 0.161 0.000 1.349 88 G CA -0.512 44.679 45.100 0.153 0.000 0.792 88 G HN 0.935 nan 8.290 nan 0.000 0.481 89 I N -2.464 118.231 120.570 0.208 0.000 2.730 89 I HA 0.909 5.045 4.170 -0.057 0.000 0.298 89 I C -0.806 175.432 176.117 0.201 0.000 1.089 89 I CA -1.329 60.077 61.300 0.176 0.000 1.041 89 I CB 2.662 40.768 38.000 0.177 0.000 1.235 89 I HN 0.567 nan 8.210 nan 0.000 0.423 90 R N 4.811 125.345 120.500 0.057 0.000 2.476 90 R HA 0.660 4.966 4.340 -0.057 0.000 0.305 90 R C -2.262 174.172 176.300 0.223 0.000 0.965 90 R CA -0.394 55.704 56.100 -0.004 0.000 0.867 90 R CB 1.596 31.613 30.300 -0.471 0.000 1.176 90 R HN 0.844 nan 8.270 nan 0.000 0.447 91 F N 2.380 122.401 119.950 0.118 0.000 2.664 91 F HA 0.814 5.306 4.527 -0.058 0.000 0.317 91 F C -0.359 175.502 175.800 0.101 0.000 1.108 91 F CA -0.240 57.815 58.000 0.091 0.000 0.957 91 F CB 2.542 41.596 39.000 0.088 0.000 1.365 91 F HN 0.700 nan 8.300 nan 0.000 0.475 92 G N 1.713 110.097 108.800 -0.693 0.000 2.324 92 G HA2 0.308 4.234 3.960 -0.057 0.000 0.293 92 G HA3 0.308 4.234 3.960 -0.057 0.000 0.293 92 G C -3.340 171.187 174.900 -0.621 0.000 1.297 92 G CA -0.945 43.852 45.100 -0.505 0.000 0.853 92 G HN 0.356 nan 8.290 nan 0.000 0.535 93 P HA 0.250 nan 4.420 nan 0.000 0.268 93 P C 1.272 178.465 177.300 -0.178 0.000 1.205 93 P CA -0.152 62.803 63.100 -0.240 0.000 0.771 93 P CB 1.306 32.924 31.700 -0.136 0.000 0.858 94 V N 2.786 122.623 119.914 -0.129 0.000 2.490 94 V HA -0.244 3.842 4.120 -0.057 0.000 0.250 94 V C 2.203 178.272 176.094 -0.041 0.000 1.061 94 V CA 1.965 64.225 62.300 -0.066 0.000 1.064 94 V CB -1.360 30.454 31.823 -0.016 0.000 0.670 94 V HN 0.520 nan 8.190 nan 0.000 0.461 95 E N 0.828 121.003 120.200 -0.041 0.000 2.058 95 E HA -0.215 4.101 4.350 -0.057 0.000 0.194 95 E C 2.141 178.726 176.600 -0.026 0.000 0.997 95 E CA 1.441 57.825 56.400 -0.027 0.000 0.801 95 E CB -0.441 29.244 29.700 -0.025 0.000 0.746 95 E HN 0.479 nan 8.360 nan 0.000 0.450 96 L N 0.438 121.639 121.223 -0.036 0.000 2.083 96 L HA -0.183 4.123 4.340 -0.057 0.000 0.209 96 L C 2.350 179.207 176.870 -0.022 0.000 1.083 96 L CA 0.892 55.715 54.840 -0.027 0.000 0.752 96 L CB -0.411 41.629 42.059 -0.033 0.000 0.899 96 L HN 0.178 nan 8.230 nan 0.000 0.433 97 L N -0.908 120.296 121.223 -0.032 0.000 2.056 97 L HA -0.170 4.136 4.340 -0.057 0.000 0.207 97 L C 2.682 179.547 176.870 -0.009 0.000 1.078 97 L CA 1.152 55.982 54.840 -0.018 0.000 0.749 97 L CB -0.529 41.527 42.059 -0.006 0.000 0.901 97 L HN 0.163 nan 8.230 nan 0.000 0.433 98 R N 0.306 120.802 120.500 -0.007 0.000 2.189 98 R HA -0.103 4.203 4.340 -0.057 0.000 0.223 98 R C 2.205 178.503 176.300 -0.003 0.000 1.092 98 R CA 0.870 56.969 56.100 -0.003 0.000 0.989 98 R CB -0.030 30.269 30.300 -0.001 0.000 0.876 98 R HN 0.371 nan 8.270 nan 0.000 0.457 99 K N 0.334 120.732 120.400 -0.005 0.000 2.155 99 K HA -0.048 4.238 4.320 -0.057 0.000 0.203 99 K C 1.837 178.438 176.600 0.002 0.000 1.052 99 K CA 0.773 57.059 56.287 -0.001 0.000 0.948 99 K CB 0.046 32.545 32.500 -0.001 0.000 0.728 99 K HN 0.163 nan 8.250 nan 0.000 0.448 100 L N 1.573 122.795 121.223 -0.001 0.000 2.362 100 L HA -0.146 4.160 4.340 -0.057 0.000 0.219 100 L C 2.236 179.104 176.870 -0.004 0.000 1.134 100 L CA 1.007 55.847 54.840 0.000 0.000 0.807 100 L CB -0.135 41.917 42.059 -0.011 0.000 0.927 100 L HN 0.240 nan 8.230 nan 0.000 0.447 101 K N -0.386 120.010 120.400 -0.006 0.000 2.168 101 K HA -0.018 4.268 4.320 -0.057 0.000 0.201 101 K C 1.887 178.485 176.600 -0.003 0.000 1.049 101 K CA 0.106 56.388 56.287 -0.007 0.000 0.974 101 K CB -0.246 32.249 32.500 -0.008 0.000 0.792 101 K HN 0.163 nan 8.250 nan 0.000 0.463 102 R N 0.924 121.423 120.500 -0.001 0.000 2.249 102 R HA -0.068 4.238 4.340 -0.057 0.000 0.230 102 R C 0.614 176.914 176.300 0.001 0.000 1.121 102 R CA 0.951 57.050 56.100 -0.000 0.000 0.997 102 R CB -0.385 29.915 30.300 -0.000 0.000 0.867 102 R HN 0.618 nan 8.270 nan 0.000 0.465 103 G N 1.464 110.266 108.800 0.004 0.000 2.270 103 G HA2 -0.230 3.696 3.960 -0.057 0.000 0.224 103 G HA3 -0.230 3.696 3.960 -0.057 0.000 0.224 103 G C -0.618 174.288 174.900 0.010 0.000 1.079 103 G CA -0.427 44.678 45.100 0.008 0.000 0.807 103 G HN 0.347 nan 8.290 nan 0.000 0.492 104 E N 0.962 121.168 120.200 0.011 0.000 2.179 104 E HA 0.446 4.761 4.350 -0.057 0.000 0.275 104 E C -2.103 174.506 176.600 0.015 0.000 0.945 104 E CA -2.068 54.337 56.400 0.008 0.000 0.792 104 E CB 1.780 31.482 29.700 0.004 0.000 1.125 104 E HN 0.147 nan 8.360 nan 0.000 0.397 105 P HA 0.004 nan 4.420 nan 0.000 0.264 105 P C -0.823 176.487 177.300 0.016 0.000 1.236 105 P CA 0.155 63.257 63.100 0.003 0.000 0.811 105 P CB 0.226 31.911 31.700 -0.025 0.000 0.840 106 V N 3.911 123.850 119.914 0.041 0.000 2.495 106 V HA 0.187 4.272 4.120 -0.057 0.000 0.298 106 V C 0.548 176.680 176.094 0.064 0.000 1.031 106 V CA -0.672 61.653 62.300 0.042 0.000 0.871 106 V CB 1.978 33.825 31.823 0.040 0.000 0.988 106 V HN 0.467 nan 8.190 nan 0.000 0.432 107 D N 5.963 126.392 120.400 0.048 0.000 2.401 107 D HA 0.131 4.737 4.640 -0.057 0.000 0.254 107 D C -1.619 174.726 176.300 0.074 0.000 1.192 107 D CA -1.139 52.896 54.000 0.058 0.000 0.885 107 D CB 2.176 42.997 40.800 0.035 0.000 1.147 107 D HN 0.284 nan 8.370 nan 0.000 0.478 108 P HA -0.075 nan 4.420 nan 0.000 0.225 108 P C 1.156 178.501 177.300 0.074 0.000 1.148 108 P CA 0.608 63.769 63.100 0.101 0.000 0.779 108 P CB 0.384 32.147 31.700 0.105 0.000 0.780 109 K N -0.512 119.922 120.400 0.057 0.000 2.211 109 K HA -0.021 4.265 4.320 -0.057 0.000 0.203 109 K C 1.531 178.163 176.600 0.053 0.000 1.050 109 K CA 0.859 57.174 56.287 0.046 0.000 0.945 109 K CB -0.683 31.837 32.500 0.033 0.000 0.732 109 K HN 0.102 nan 8.250 nan 0.000 0.451 110 V N 1.188 121.132 119.914 0.051 0.000 3.596 110 V HA 0.158 4.244 4.120 -0.057 0.000 0.289 110 V C 0.207 176.330 176.094 0.049 0.000 1.336 110 V CA 0.157 62.482 62.300 0.041 0.000 1.137 110 V CB -0.034 31.803 31.823 0.023 0.000 0.966 110 V HN 0.050 nan 8.190 nan 0.000 0.428 111 I N -0.792 119.826 120.570 0.080 0.000 2.545 111 I HA 0.313 4.449 4.170 -0.057 0.000 0.292 111 I C -1.088 175.137 176.117 0.180 0.000 1.040 111 I CA -0.971 60.392 61.300 0.105 0.000 1.068 111 I CB 2.304 40.357 38.000 0.089 0.000 1.251 111 I HN 0.044 nan 8.210 nan 0.000 0.424 112 Y N 7.112 127.469 120.300 0.095 0.000 2.452 112 Y HA 0.383 4.899 4.550 -0.055 0.000 0.348 112 Y C -1.219 174.833 175.900 0.253 0.000 0.985 112 Y CA -0.262 57.928 58.100 0.150 0.000 1.214 112 Y CB 0.480 39.026 38.460 0.144 0.000 1.136 112 Y HN 0.406 nan 8.280 nan 0.000 0.523 113 F N 8.046 127.805 119.950 -0.318 0.000 2.902 113 F HA 0.509 5.005 4.527 -0.052 0.000 0.368 113 F C -1.330 174.281 175.800 -0.315 0.000 1.202 113 F CA -0.940 56.933 58.000 -0.212 0.000 1.109 113 F CB 0.319 39.271 39.000 -0.081 0.000 1.418 113 F HN 0.381 nan 8.300 nan 0.000 0.527 114 R N 2.839 123.245 120.500 -0.156 0.000 2.740 114 R HA 0.587 4.893 4.340 -0.057 0.000 0.282 114 R C -0.422 175.869 176.300 -0.015 0.000 0.969 114 R CA -0.555 55.415 56.100 -0.217 0.000 0.918 114 R CB 2.040 32.150 30.300 -0.316 0.000 1.175 114 R HN 0.681 nan 8.270 nan 0.000 0.464 115 T N -1.796 112.731 114.554 -0.044 0.000 2.838 115 T HA 0.536 4.852 4.350 -0.057 0.000 0.292 115 T C -0.576 174.134 174.700 0.017 0.000 1.113 115 T CA -0.956 61.156 62.100 0.020 0.000 1.008 115 T CB 2.596 71.466 68.868 0.003 0.000 1.259 115 T HN 0.399 nan 8.240 nan 0.000 0.520 116 R N 1.955 122.466 120.500 0.018 0.000 2.472 116 R HA 0.408 4.713 4.340 -0.057 0.000 0.294 116 R C -3.056 173.206 176.300 -0.063 0.000 1.243 116 R CA -2.046 54.061 56.100 0.010 0.000 1.023 116 R CB 1.635 31.952 30.300 0.029 0.000 1.157 116 R HN 0.552 nan 8.270 nan 0.000 0.530 117 P HA 0.315 nan 4.420 nan 0.000 0.288 117 P C -1.290 175.608 177.300 -0.670 0.000 1.267 117 P CA -0.517 62.342 63.100 -0.401 0.000 0.815 117 P CB 1.385 32.848 31.700 -0.396 0.000 0.989 118 R N 3.156 123.165 120.500 -0.818 0.000 2.514 118 R HA 0.537 4.843 4.340 -0.057 0.000 0.296 118 R C -1.446 174.438 176.300 -0.694 0.000 1.012 118 R CA -0.545 55.193 56.100 -0.602 0.000 0.897 118 R CB 0.660 30.811 30.300 -0.249 0.000 1.184 118 R HN 0.202 nan 8.270 nan 0.000 0.440 119 F N 1.825 121.677 119.950 -0.163 0.000 2.470 119 F HA 0.460 4.957 4.527 -0.051 0.000 0.329 119 F C 0.094 175.828 175.800 -0.110 0.000 1.072 119 F CA -0.653 57.220 58.000 -0.212 0.000 0.989 119 F CB 1.932 40.750 39.000 -0.304 0.000 1.193 119 F HN 0.361 nan 8.300 nan 0.000 0.481 120 E N 1.177 121.441 120.200 0.106 0.000 2.260 120 E HA 0.503 4.819 4.350 -0.057 0.000 0.266 120 E C -1.396 175.226 176.600 0.036 0.000 0.887 120 E CA -0.865 55.594 56.400 0.099 0.000 0.777 120 E CB 2.269 32.072 29.700 0.172 0.000 1.205 120 E HN 0.632 nan 8.360 nan 0.000 0.414 121 T N -0.991 113.574 114.554 0.018 0.000 2.909 121 T HA 0.454 4.770 4.350 -0.057 0.000 0.299 121 T C 0.769 175.501 174.700 0.053 0.000 1.073 121 T CA -0.863 61.243 62.100 0.010 0.000 0.999 121 T CB 1.827 70.695 68.868 0.001 0.000 1.098 121 T HN 0.467 nan 8.240 nan 0.000 0.477 122 G N -0.823 108.013 108.800 0.060 0.000 2.744 122 G HA2 0.013 3.939 3.960 -0.057 0.000 0.211 122 G HA3 0.013 3.939 3.960 -0.057 0.000 0.211 122 G C 0.570 175.520 174.900 0.085 0.000 1.146 122 G CA -0.064 45.070 45.100 0.058 0.000 0.787 122 G HN 0.880 nan 8.290 nan 0.000 0.534 123 H N 2.164 121.264 119.070 0.051 0.000 3.046 123 H HA 0.066 4.587 4.556 -0.058 0.000 0.303 123 H C -1.203 174.183 175.328 0.098 0.000 1.002 123 H CA -1.079 55.025 56.048 0.092 0.000 1.460 123 H CB 1.987 31.851 29.762 0.170 0.000 1.493 123 H HN 0.065 nan 8.280 nan 0.000 0.559 124 P HA -0.105 nan 4.420 nan 0.000 0.226 124 P C 0.717 178.064 177.300 0.077 0.000 1.153 124 P CA 0.747 63.832 63.100 -0.025 0.000 0.777 124 P CB 0.584 32.216 31.700 -0.113 0.000 0.794 125 N N -0.874 117.942 118.700 0.194 0.000 2.376 125 N HA -0.049 4.657 4.740 -0.057 0.000 0.177 125 N C 0.865 176.332 175.510 -0.071 0.000 1.024 125 N CA 0.853 53.911 53.050 0.014 0.000 0.893 125 N CB -0.389 38.021 38.487 -0.128 0.000 0.980 125 N HN 0.332 nan 8.380 nan 0.000 0.439 126 Y N 0.700 121.166 120.300 0.276 0.000 2.607 126 Y HA 0.277 4.790 4.550 -0.062 0.000 0.266 126 Y C 1.532 177.395 175.900 -0.063 0.000 1.178 126 Y CA -0.362 57.771 58.100 0.055 0.000 1.226 126 Y CB 0.375 38.739 38.460 -0.160 0.000 1.144 126 Y HN -0.169 nan 8.280 nan 0.000 0.528 127 Q N 0.613 120.547 119.800 0.224 0.000 2.234 127 Q HA -0.205 4.101 4.340 -0.057 0.000 0.206 127 Q C 1.928 178.077 176.000 0.247 0.000 0.980 127 Q CA 1.379 57.296 55.803 0.189 0.000 0.869 127 Q CB -0.534 28.312 28.738 0.181 0.000 0.912 127 Q HN 0.837 nan 8.270 nan 0.000 0.436 128 W N 0.742 122.178 121.300 0.226 0.000 2.421 128 W HA -0.018 4.649 4.660 0.011 0.000 0.270 128 W C 0.425 177.237 176.519 0.490 0.000 1.233 128 W CA 0.054 57.611 57.345 0.354 0.000 1.226 128 W CB -0.996 28.646 29.460 0.303 0.000 1.121 128 W HN -0.042 nan 8.180 nan 0.000 0.579 132 Y N -0.320 120.114 120.300 0.223 0.000 2.605 132 Y HA 0.587 5.121 4.550 -0.026 0.000 0.343 132 Y C -0.678 175.242 175.900 0.034 0.000 1.036 132 Y CA -1.112 57.004 58.100 0.026 0.000 1.065 132 Y CB 1.589 39.922 38.460 -0.213 0.000 1.288 132 Y HN -0.007 nan 8.280 nan 0.000 0.481 133 L N 1.725 122.989 121.223 0.068 0.000 2.334 133 L HA 0.583 4.889 4.340 -0.057 0.000 0.277 133 L C -1.613 175.200 176.870 -0.095 0.000 1.075 133 L CA -0.094 54.804 54.840 0.096 0.000 0.804 133 L CB 0.463 42.562 42.059 0.067 0.000 1.174 133 L HN 0.499 nan 8.230 nan 0.000 0.438 134 F N 3.014 123.040 119.950 0.126 0.000 2.563 134 F HA 0.624 5.109 4.527 -0.069 0.000 0.316 134 F C -0.509 175.322 175.800 0.051 0.000 1.076 134 F CA -0.854 57.213 58.000 0.111 0.000 0.921 134 F CB 2.125 41.226 39.000 0.169 0.000 1.209 134 F HN -0.011 nan 8.300 nan 0.000 0.462 135 V N 1.562 121.611 119.914 0.226 0.000 2.487 135 V HA 0.688 4.774 4.120 -0.057 0.000 0.298 135 V C 0.023 176.197 176.094 0.133 0.000 1.028 135 V CA -0.819 61.559 62.300 0.129 0.000 0.860 135 V CB 1.680 33.544 31.823 0.068 0.000 0.991 135 V HN 0.901 nan 8.190 nan 0.000 0.427 136 G N 1.910 110.741 108.800 0.050 0.000 2.348 136 G HA2 0.498 4.424 3.960 -0.057 0.000 0.312 136 G HA3 0.498 4.424 3.960 -0.057 0.000 0.312 136 G C -0.414 174.450 174.900 -0.061 0.000 1.126 136 G CA -0.301 44.801 45.100 0.003 0.000 0.865 136 G HN 0.652 nan 8.290 nan 0.000 0.474 137 S N 0.490 116.170 115.700 -0.033 0.000 2.474 137 S HA 0.735 5.171 4.470 -0.057 0.000 0.321 137 S C 0.261 174.719 174.600 -0.237 0.000 1.080 137 S CA -0.266 57.850 58.200 -0.139 0.000 1.106 137 S CB 0.634 63.799 63.200 -0.058 0.000 0.984 137 S HN 1.119 nan 8.310 nan 0.000 0.464 138 A N 3.604 126.123 122.820 -0.501 0.000 2.347 138 A HA 1.036 5.322 4.320 -0.057 0.000 0.301 138 A C -0.502 176.774 177.584 -0.512 0.000 1.163 138 A CA -0.572 51.021 52.037 -0.741 0.000 0.860 138 A CB 1.407 19.470 19.000 -1.561 0.000 1.367 138 A HN 1.441 nan 8.150 nan 0.000 0.461 139 A N 0.212 122.831 122.820 -0.336 0.000 2.517 139 A HA 0.709 4.995 4.320 -0.057 0.000 0.297 139 A C -0.945 176.612 177.584 -0.045 0.000 1.050 139 A CA -0.601 51.404 52.037 -0.053 0.000 0.694 139 A CB 1.309 20.229 19.000 -0.133 0.000 1.277 139 A HN 0.615 nan 8.150 nan 0.000 0.400 140 R N 1.650 122.190 120.500 0.067 0.000 2.338 140 R HA 0.556 4.862 4.340 -0.057 0.000 0.317 140 R C -1.090 175.237 176.300 0.045 0.000 0.968 140 R CA -0.192 55.936 56.100 0.046 0.000 0.849 140 R CB 0.449 30.797 30.300 0.079 0.000 1.128 140 R HN 0.940 nan 8.270 nan 0.000 0.448 141 H N 0.804 119.911 119.070 0.062 0.000 2.896 141 H HA 0.459 4.981 4.556 -0.057 0.000 0.318 141 H C 0.498 175.834 175.328 0.013 0.000 1.409 141 H CA -0.465 55.600 56.048 0.028 0.000 1.328 141 H CB 1.273 31.046 29.762 0.019 0.000 1.940 141 H HN 0.564 nan 8.280 nan 0.000 0.665 142 A N -0.315 122.595 122.820 0.151 0.000 1.935 142 A HA -0.096 4.189 4.320 -0.057 0.000 0.214 142 A C 1.620 179.231 177.584 0.045 0.000 1.178 142 A CA 1.747 53.824 52.037 0.066 0.000 0.640 142 A CB -0.082 18.939 19.000 0.035 0.000 0.825 142 A HN 0.684 nan 8.150 nan 0.000 0.447 143 D N -0.784 119.650 120.400 0.057 0.000 2.423 143 D HA 0.016 4.621 4.640 -0.057 0.000 0.212 143 D C 0.831 177.146 176.300 0.025 0.000 1.060 143 D CA 0.183 54.200 54.000 0.028 0.000 0.872 143 D CB 0.194 41.005 40.800 0.019 0.000 1.012 143 D HN 0.529 nan 8.370 nan 0.000 0.503 144 R N -0.413 120.125 120.500 0.063 0.000 2.855 144 R HA 0.597 4.903 4.340 -0.057 0.000 0.266 144 R C -1.862 174.437 176.300 -0.003 0.000 1.034 144 R CA -0.723 55.398 56.100 0.035 0.000 0.944 144 R CB 1.764 32.106 30.300 0.070 0.000 1.219 144 R HN -0.166 nan 8.270 nan 0.000 0.474 145 V N 1.360 121.240 119.914 -0.057 0.000 2.612 145 V HA 0.348 4.434 4.120 -0.057 0.000 0.301 145 V C -0.547 175.476 176.094 -0.118 0.000 1.059 145 V CA -0.936 61.303 62.300 -0.102 0.000 0.886 145 V CB 1.769 33.578 31.823 -0.023 0.000 1.007 145 V HN 0.564 nan 8.190 nan 0.000 0.426 146 V N 5.951 125.758 119.914 -0.178 0.000 2.427 146 V HA 0.526 4.612 4.120 -0.057 0.000 0.286 146 V C -0.160 175.849 176.094 -0.142 0.000 1.034 146 V CA -0.291 61.938 62.300 -0.119 0.000 0.893 146 V CB 1.693 33.465 31.823 -0.085 0.000 0.982 146 V HN 0.737 nan 8.190 nan 0.000 0.452 147 I N 3.901 124.421 120.570 -0.083 0.000 2.437 147 I HA 0.321 4.457 4.170 -0.057 0.000 0.279 147 I C -0.717 175.379 176.117 -0.035 0.000 1.028 147 I CA -0.506 60.738 61.300 -0.094 0.000 1.142 147 I CB 1.471 39.446 38.000 -0.042 0.000 1.266 147 I HN 0.497 nan 8.210 nan 0.000 0.461 148 D N 6.706 127.094 120.400 -0.020 0.000 2.344 148 D HA 0.158 4.764 4.640 -0.057 0.000 0.253 148 D C -0.041 176.239 176.300 -0.032 0.000 1.255 148 D CA 0.087 54.123 54.000 0.060 0.000 0.894 148 D CB 1.621 42.515 40.800 0.157 0.000 1.067 148 D HN 0.069 nan 8.370 nan 0.000 0.492 149 V N 4.333 124.069 119.914 -0.297 0.000 2.432 149 V HA 0.172 4.258 4.120 -0.057 0.000 0.275 149 V C 0.380 176.178 176.094 -0.493 0.000 1.043 149 V CA -0.460 61.600 62.300 -0.400 0.000 0.925 149 V CB 1.010 32.325 31.823 -0.846 0.000 0.985 149 V HN 0.465 nan 8.190 nan 0.000 0.466 150 H N 3.753 122.790 119.070 -0.054 0.000 2.529 150 H HA 0.369 4.893 4.556 -0.054 0.000 0.348 150 H C -0.523 174.820 175.328 0.025 0.000 1.079 150 H CA -0.496 55.548 56.048 -0.006 0.000 1.198 150 H CB 2.350 32.133 29.762 0.035 0.000 1.521 150 H HN 0.677 nan 8.280 nan 0.000 0.514 151 Q N 2.597 122.411 119.800 0.023 0.000 2.267 151 Q HA 0.288 4.594 4.340 -0.057 0.000 0.255 151 Q C -0.860 175.047 176.000 -0.155 0.000 0.923 151 Q CA -0.697 54.931 55.803 -0.292 0.000 0.925 151 Q CB 0.978 29.544 28.738 -0.287 0.000 1.195 151 Q HN 0.373 nan 8.270 nan 0.000 0.417 152 V N 5.968 125.775 119.914 -0.178 0.000 2.465 152 V HA 0.294 4.380 4.120 -0.057 0.000 0.279 152 V C 0.267 176.389 176.094 0.048 0.000 1.045 152 V CA -0.274 62.006 62.300 -0.033 0.000 0.938 152 V CB 0.850 32.668 31.823 -0.009 0.000 0.986 152 V HN 0.724 nan 8.190 nan 0.000 0.467 153 L N 0.000 121.258 121.223 0.059 0.000 2.949 153 L HA 0.000 4.306 4.340 -0.057 0.000 0.249 153 L CA 0.000 54.906 54.840 0.110 0.000 0.813 153 L CB 0.000 42.101 42.059 0.070 0.000 0.961 153 L HN 0.000 nan 8.230 nan 0.000 0.502