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 3mr8_1_L DATA FIRST_RESID 4 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.299 177.300 -0.001 0.000 1.155 4 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 4 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 5 T N -2.121 112.433 114.554 -0.001 0.000 2.771 5 T HA 0.463 4.813 4.350 0.000 0.000 0.290 5 T C 1.555 176.254 174.700 -0.001 0.000 1.005 5 T CA -0.467 61.633 62.100 -0.001 0.000 0.944 5 T CB 0.208 69.075 68.868 -0.001 0.000 1.147 5 T HN 0.321 nan 8.240 nan 0.000 0.534 6 I N 0.541 121.110 120.570 -0.001 0.000 2.233 6 I HA -0.085 4.085 4.170 0.000 0.000 0.243 6 I C 2.834 178.951 176.117 -0.001 0.000 1.093 6 I CA 0.821 62.121 61.300 -0.001 0.000 1.380 6 I CB -0.615 37.385 38.000 -0.001 0.000 1.067 6 I HN 0.603 nan 8.210 nan 0.000 0.413 7 N N 0.982 119.682 118.700 -0.001 0.000 2.166 7 N HA -0.193 4.547 4.740 0.000 0.000 0.186 7 N C 1.909 177.418 175.510 -0.001 0.000 1.019 7 N CA 1.320 54.370 53.050 -0.001 0.000 0.856 7 N CB -0.152 38.334 38.487 -0.001 0.000 0.993 7 N HN 0.516 nan 8.380 nan 0.000 0.426 8 Q N 0.453 120.253 119.800 -0.001 0.000 2.135 8 Q HA -0.074 4.266 4.340 0.000 0.000 0.204 8 Q C 2.211 178.211 176.000 -0.001 0.000 0.981 8 Q CA 0.885 56.688 55.803 -0.001 0.000 0.856 8 Q CB -0.064 28.674 28.738 -0.001 0.000 0.902 8 Q HN 0.425 nan 8.270 nan 0.000 0.425 9 L N -0.332 120.891 121.223 -0.001 0.000 2.072 9 L HA -0.135 4.205 4.340 0.000 0.000 0.205 9 L C 2.367 179.236 176.870 -0.001 0.000 1.079 9 L CA 0.643 55.482 54.840 -0.001 0.000 0.752 9 L CB -0.639 41.419 42.059 -0.001 0.000 0.906 9 L HN 0.056 nan 8.230 nan 0.000 0.436 10 V N 0.064 119.978 119.914 -0.001 0.000 2.392 10 V HA -0.266 3.854 4.120 0.000 0.000 0.249 10 V C 2.548 178.642 176.094 -0.001 0.000 1.059 10 V CA 1.734 64.034 62.300 -0.001 0.000 1.051 10 V CB -0.659 31.164 31.823 -0.000 0.000 0.658 10 V HN 0.425 nan 8.190 nan 0.000 0.455 11 R N 0.038 120.537 120.500 -0.001 0.000 1.963 11 R HA 0.047 4.387 4.340 0.000 0.000 0.193 11 R C 2.380 178.680 176.300 -0.001 0.000 1.437 11 R CA 0.721 56.821 56.100 -0.000 0.000 1.176 11 R CB -0.542 29.757 30.300 -0.000 0.000 0.864 11 R HN 0.208 nan 8.270 nan 0.000 0.495 12 K N 0.426 120.826 120.400 -0.001 0.000 2.103 12 K HA -0.102 4.218 4.320 0.000 0.000 0.207 12 K C 0.466 177.066 176.600 -0.001 0.000 1.048 12 K CA 1.149 57.436 56.287 -0.001 0.000 0.930 12 K CB -0.410 32.090 32.500 -0.001 0.000 0.716 12 K HN 0.532 nan 8.250 nan 0.000 0.444 13 G N 0.821 109.620 108.800 -0.001 0.000 2.901 13 G HA2 -0.256 3.704 3.960 0.000 0.000 0.654 13 G HA3 -0.256 3.704 3.960 0.000 0.000 0.654 13 G C -1.070 173.830 174.900 -0.001 0.000 1.550 13 G CA -0.487 44.612 45.100 -0.001 0.000 0.978 13 G HN 0.241 nan 8.290 nan 0.000 0.566 14 R N 0.608 121.107 120.500 -0.001 0.000 2.491 14 R HA 0.213 4.553 4.340 0.000 0.000 0.283 14 R C 0.851 177.150 176.300 -0.001 0.000 1.072 14 R CA -0.272 55.827 56.100 -0.001 0.000 1.048 14 R CB 0.778 31.077 30.300 -0.002 0.000 0.983 14 R HN 0.776 nan 8.270 nan 0.000 0.450 15 E N 2.699 122.898 120.200 -0.002 0.000 2.257 15 E HA -0.011 4.339 4.350 0.000 0.000 0.278 15 E C -0.404 176.195 176.600 -0.002 0.000 1.049 15 E CA -0.402 55.997 56.400 -0.002 0.000 0.876 15 E CB 0.686 30.385 29.700 -0.002 0.000 1.035 15 E HN 0.042 nan 8.360 nan 0.000 0.419 16 K N 3.915 124.313 120.400 -0.002 0.000 2.350 16 K HA 0.070 4.390 4.320 0.000 0.000 0.279 16 K C -0.352 176.246 176.600 -0.003 0.000 1.027 16 K CA -0.256 56.030 56.287 -0.002 0.000 0.969 16 K CB 0.883 33.382 32.500 -0.002 0.000 0.954 16 K HN 0.496 nan 8.250 nan 0.000 0.474 17 V N 2.125 122.037 119.914 -0.003 0.000 2.811 17 V HA 0.420 4.540 4.120 0.000 0.000 0.302 17 V C 0.130 176.221 176.094 -0.004 0.000 1.063 17 V CA -0.384 61.914 62.300 -0.004 0.000 1.088 17 V CB 0.818 32.638 31.823 -0.005 0.000 0.982 17 V HN 0.843 nan 8.190 nan 0.000 0.485 18 R N 3.419 123.917 120.500 -0.005 0.000 2.518 18 R HA 0.415 4.755 4.340 0.000 0.000 0.287 18 R C -1.201 175.096 176.300 -0.006 0.000 1.135 18 R CA -0.661 55.436 56.100 -0.005 0.000 0.967 18 R CB 1.544 31.842 30.300 -0.003 0.000 1.212 18 R HN 0.996 nan 8.270 nan 0.000 0.422 19 K N 4.399 124.794 120.400 -0.008 0.000 2.244 19 K HA 0.403 4.723 4.320 0.000 0.000 0.260 19 K C -0.982 175.612 176.600 -0.010 0.000 0.951 19 K CA -0.707 55.574 56.287 -0.010 0.000 0.826 19 K CB 2.157 34.650 32.500 -0.013 0.000 1.108 19 K HN 0.432 nan 8.250 nan 0.000 0.433 20 K N 1.086 121.481 120.400 -0.009 0.000 2.237 20 K HA 0.070 4.390 4.320 0.000 0.000 0.270 20 K C 0.138 176.728 176.600 -0.017 0.000 1.015 20 K CA -0.331 55.951 56.287 -0.009 0.000 0.949 20 K CB 0.997 33.494 32.500 -0.004 0.000 0.976 20 K HN 0.698 nan 8.250 nan 0.000 0.472 21 S N 1.359 117.048 115.700 -0.018 0.000 2.533 21 S HA 0.015 4.485 4.470 0.000 0.000 0.282 21 S C 0.710 175.286 174.600 -0.041 0.000 1.304 21 S CA -0.225 57.957 58.200 -0.031 0.000 1.063 21 S CB 0.395 63.578 63.200 -0.030 0.000 0.881 21 S HN 0.465 nan 8.310 nan 0.000 0.493 22 K N 2.588 122.953 120.400 -0.059 0.000 2.515 22 K HA 0.062 4.382 4.320 0.000 0.000 0.196 22 K C -0.388 176.139 176.600 -0.122 0.000 1.038 22 K CA 0.476 56.715 56.287 -0.081 0.000 0.967 22 K CB 0.064 32.510 32.500 -0.091 0.000 0.780 22 K HN 0.365 nan 8.250 nan 0.000 0.483 23 V N 1.914 121.764 119.914 -0.107 0.000 2.577 23 V HA 0.138 4.258 4.120 0.000 0.000 0.294 23 V C -2.646 173.437 176.094 -0.018 0.000 1.052 23 V CA -1.449 60.772 62.300 -0.131 0.000 0.891 23 V CB 1.962 33.652 31.823 -0.221 0.000 1.017 23 V HN -0.054 nan 8.190 nan 0.000 0.436 24 P HA 0.296 nan 4.420 nan 0.000 0.226 24 P C 0.820 178.071 177.300 -0.081 0.000 1.783 24 P CA 0.031 63.117 63.100 -0.023 0.000 0.980 24 P CB 0.761 32.436 31.700 -0.041 0.000 1.967 25 A N 1.228 124.059 122.820 0.019 0.000 1.873 25 A HA -0.020 4.300 4.320 0.000 0.000 0.215 25 A C 1.338 178.855 177.584 -0.111 0.000 1.186 25 A CA 1.424 53.464 52.037 0.005 0.000 0.616 25 A CB -0.387 18.650 19.000 0.061 0.000 0.823 25 A HN 0.407 nan 8.150 nan 0.000 0.442 26 L N -4.649 116.528 121.223 -0.077 0.000 1.807 26 L HA 0.254 4.594 4.340 0.000 0.000 0.107 26 L C 0.219 177.080 176.870 -0.015 0.000 1.673 26 L CA 0.913 55.723 54.840 -0.050 0.000 1.001 26 L CB -0.419 41.627 42.059 -0.021 0.000 1.810 26 L HN 0.263 nan 8.230 nan 0.000 0.419 27 K N -1.317 119.078 120.400 -0.008 0.000 2.603 27 K HA 0.343 4.663 4.320 0.000 0.000 0.216 27 K C 0.597 177.191 176.600 -0.010 0.000 1.562 27 K CA 0.825 57.112 56.287 -0.001 0.000 1.012 27 K CB 1.523 34.029 32.500 0.011 0.000 1.280 27 K HN 0.666 nan 8.250 nan 0.000 0.620 28 G N 0.672 109.460 108.800 -0.020 0.000 4.719 28 G HA2 0.141 4.101 3.960 0.000 0.000 0.220 28 G HA3 0.141 4.101 3.960 0.000 0.000 0.220 28 G C -0.498 174.375 174.900 -0.045 0.000 0.663 28 G CA 0.081 45.163 45.100 -0.030 0.000 0.969 28 G HN 0.199 nan 8.290 nan 0.000 0.716 29 A N 1.209 124.004 122.820 -0.042 0.000 2.404 29 A HA 0.675 4.995 4.320 0.000 0.000 0.273 29 A C -0.434 177.067 177.584 -0.137 0.000 1.144 29 A CA -0.856 51.152 52.037 -0.048 0.000 0.806 29 A CB 0.649 19.647 19.000 -0.004 0.000 1.080 29 A HN 0.055 nan 8.150 nan 0.000 0.509 30 P HA 0.034 nan 4.420 nan 0.000 0.220 30 P C -0.411 176.270 177.300 -1.031 0.000 1.148 30 P CA 1.262 63.975 63.100 -0.644 0.000 0.803 30 P CB 0.040 31.323 31.700 -0.696 0.000 0.782 31 F N -2.727 117.244 119.950 0.034 0.000 2.662 31 F HA 0.617 5.144 4.527 0.000 0.000 0.312 31 F C 0.121 175.945 175.800 0.039 0.000 1.113 31 F CA -1.269 56.759 58.000 0.045 0.000 0.951 31 F CB 1.531 40.560 39.000 0.049 0.000 1.344 31 F HN -0.546 nan 8.300 nan 0.000 0.462 32 R N 1.096 121.737 120.500 0.234 0.000 2.604 32 R HA 0.488 4.828 4.340 0.000 0.000 0.281 32 R C -1.267 175.091 176.300 0.097 0.000 1.020 32 R CA -0.720 55.450 56.100 0.118 0.000 0.899 32 R CB 2.004 32.324 30.300 0.032 0.000 1.205 32 R HN 0.769 nan 8.270 nan 0.000 0.450 33 R N 1.568 122.107 120.500 0.065 0.000 2.560 33 R HA 0.719 5.059 4.340 0.000 0.000 0.270 33 R C -0.739 175.537 176.300 -0.041 0.000 1.074 33 R CA 0.174 56.274 56.100 0.000 0.000 1.140 33 R CB 1.096 31.358 30.300 -0.064 0.000 1.073 33 R HN 0.831 nan 8.270 nan 0.000 0.527 34 G N 0.647 109.399 108.800 -0.081 0.000 2.519 34 G HA2 0.280 4.240 3.960 0.000 0.000 0.292 34 G HA3 0.280 4.240 3.960 0.000 0.000 0.292 34 G C -1.842 173.012 174.900 -0.077 0.000 1.507 34 G CA -0.754 44.305 45.100 -0.068 0.000 0.806 34 G HN 0.476 nan 8.290 nan 0.000 0.523 35 V N 0.566 120.443 119.914 -0.063 0.000 2.432 35 V HA 0.279 4.399 4.120 0.000 0.000 0.275 35 V C 0.647 176.706 176.094 -0.059 0.000 1.043 35 V CA -0.616 61.651 62.300 -0.055 0.000 0.925 35 V CB 0.992 32.794 31.823 -0.035 0.000 0.985 35 V HN 0.922 nan 8.190 nan 0.000 0.466 36 C N 4.230 123.500 119.300 -0.051 0.000 2.648 36 C HA 0.262 4.722 4.460 0.000 0.000 0.419 36 C C 1.866 176.798 174.990 -0.098 0.000 1.352 36 C CA 0.405 59.391 59.018 -0.053 0.000 1.816 36 C CB -0.046 27.680 27.740 -0.023 0.000 2.598 36 C HN 1.062 nan 8.230 nan 0.000 0.598 37 T N 2.045 116.545 114.554 -0.091 0.000 3.115 37 T HA 0.087 4.437 4.350 0.000 0.000 0.235 37 T C 0.480 175.130 174.700 -0.084 0.000 0.999 37 T CA 0.646 62.672 62.100 -0.123 0.000 1.276 37 T CB 0.036 68.848 68.868 -0.094 0.000 0.967 37 T HN 0.430 nan 8.240 nan 0.000 0.420 38 V N 2.751 122.638 119.914 -0.045 0.000 2.509 38 V HA 0.576 4.696 4.120 0.000 0.000 0.284 38 V C -0.522 175.571 176.094 -0.001 0.000 1.047 38 V CA -0.594 61.695 62.300 -0.019 0.000 0.952 38 V CB 1.410 33.228 31.823 -0.008 0.000 0.988 38 V HN 0.364 nan 8.190 nan 0.000 0.469 39 V N 6.188 126.113 119.914 0.020 0.000 2.409 39 V HA 0.686 4.806 4.120 0.000 0.000 0.290 39 V C -0.054 176.076 176.094 0.061 0.000 1.017 39 V CA -0.527 61.801 62.300 0.046 0.000 0.841 39 V CB 1.475 33.350 31.823 0.087 0.000 1.003 39 V HN 0.912 nan 8.190 nan 0.000 0.426 40 R N 2.104 122.639 120.500 0.057 0.000 2.712 40 R HA 0.461 4.801 4.340 0.000 0.000 0.272 40 R C -1.130 175.210 176.300 0.067 0.000 1.032 40 R CA -0.424 55.712 56.100 0.061 0.000 0.874 40 R CB 2.380 32.706 30.300 0.043 0.000 1.256 40 R HN 0.656 nan 8.270 nan 0.000 0.468 41 T N 0.954 115.549 114.554 0.069 0.000 2.882 41 T HA 0.563 4.913 4.350 0.000 0.000 0.287 41 T C -0.487 174.246 174.700 0.056 0.000 0.992 41 T CA -0.380 61.764 62.100 0.075 0.000 1.076 41 T CB 0.571 69.486 68.868 0.078 0.000 0.961 41 T HN 0.373 nan 8.240 nan 0.000 0.490 42 V N 2.471 122.418 119.914 0.055 0.000 2.789 42 V HA 0.788 4.908 4.120 0.000 0.000 0.311 42 V C 0.281 176.386 176.094 0.019 0.000 1.073 42 V CA -0.915 61.404 62.300 0.032 0.000 0.921 42 V CB 1.200 33.038 31.823 0.026 0.000 1.009 42 V HN 1.032 nan 8.190 nan 0.000 0.426 43 T N 2.398 116.959 114.554 0.011 0.000 2.884 43 T HA 0.564 4.914 4.350 0.000 0.000 0.298 43 T C -1.884 172.809 174.700 -0.012 0.000 0.998 43 T CA -0.864 61.238 62.100 0.003 0.000 1.124 43 T CB 0.760 69.631 68.868 0.005 0.000 0.931 43 T HN 0.725 nan 8.240 nan 0.000 0.531 44 P HA 0.283 nan 4.420 nan 0.000 0.274 44 P C 0.550 177.833 177.300 -0.028 0.000 1.264 44 P CA -0.685 62.392 63.100 -0.037 0.000 0.795 44 P CB 0.592 32.269 31.700 -0.037 0.000 1.064 45 K N 0.214 120.594 120.400 -0.034 0.000 2.959 45 K HA 0.067 4.387 4.320 0.000 0.000 0.336 45 K C 1.673 178.262 176.600 -0.018 0.000 0.984 45 K CA -0.322 55.949 56.287 -0.026 0.000 1.325 45 K CB -0.288 32.194 32.500 -0.030 0.000 1.390 45 K HN 0.314 nan 8.250 nan 0.000 0.615 46 K N 1.041 121.431 120.400 -0.017 0.000 1.991 46 K HA -0.107 4.213 4.320 0.000 0.000 0.212 46 K C -0.878 175.716 176.600 -0.010 0.000 1.049 46 K CA 1.766 58.046 56.287 -0.012 0.000 0.932 46 K CB -1.049 31.444 32.500 -0.011 0.000 0.717 46 K HN 0.244 nan 8.250 nan 0.000 0.441 47 P HA 0.141 nan 4.420 nan 0.000 0.251 47 P C -0.738 176.558 177.300 -0.008 0.000 1.223 47 P CA 0.345 63.440 63.100 -0.008 0.000 0.796 47 P CB 0.237 31.932 31.700 -0.009 0.000 1.068 48 N N -0.692 118.001 118.700 -0.011 0.000 2.890 48 N HA 0.584 5.324 4.740 0.000 0.000 0.317 48 N C -1.132 174.374 175.510 -0.007 0.000 1.355 48 N CA -0.755 52.289 53.050 -0.009 0.000 0.803 48 N CB 1.574 40.052 38.487 -0.016 0.000 1.465 48 N HN -0.202 nan 8.380 nan 0.000 0.591 49 S N -1.470 114.228 115.700 -0.003 0.000 2.354 49 S HA 0.564 5.034 4.470 0.000 0.000 0.306 49 S C -1.058 173.547 174.600 0.009 0.000 0.900 49 S CA -0.795 57.406 58.200 0.001 0.000 0.921 49 S CB 0.400 63.602 63.200 0.003 0.000 1.209 49 S HN 0.803 nan 8.310 nan 0.000 0.433 50 A N 2.326 125.154 122.820 0.013 0.000 2.556 50 A HA 0.554 4.874 4.320 0.000 0.000 0.208 50 A C 0.062 177.671 177.584 0.042 0.000 1.156 50 A CA -0.386 51.667 52.037 0.027 0.000 1.290 50 A CB -0.559 18.459 19.000 0.030 0.000 1.169 50 A HN 1.637 nan 8.150 nan 0.000 0.468 51 L N 0.304 121.549 121.223 0.036 0.000 3.760 51 L HA -0.191 4.149 4.340 0.000 0.000 0.604 51 L C 0.343 177.263 176.870 0.084 0.000 1.108 51 L CA 0.704 55.575 54.840 0.051 0.000 0.941 51 L CB -1.698 40.393 42.059 0.053 0.000 1.244 51 L HN 0.546 nan 8.230 nan 0.000 0.789 52 R N 1.345 121.894 120.500 0.081 0.000 2.543 52 R HA 0.354 4.694 4.340 0.000 0.000 0.277 52 R C 0.504 176.944 176.300 0.232 0.000 1.074 52 R CA -0.364 55.843 56.100 0.177 0.000 1.076 52 R CB 0.324 30.633 30.300 0.015 0.000 0.993 52 R HN 0.065 nan 8.270 nan 0.000 0.459 53 K N 2.006 122.593 120.400 0.313 0.000 2.183 53 K HA 0.231 4.551 4.320 0.000 0.000 0.272 53 K C -0.686 175.977 176.600 0.105 0.000 1.113 53 K CA -0.081 56.287 56.287 0.135 0.000 0.949 53 K CB 0.449 32.961 32.500 0.019 0.000 1.365 53 K HN 0.262 nan 8.250 nan 0.000 0.420 54 V N 0.550 120.543 119.914 0.131 0.000 3.193 54 V HA 0.895 5.015 4.120 0.000 0.000 0.320 54 V C -0.395 175.715 176.094 0.026 0.000 1.112 54 V CA -1.245 61.124 62.300 0.115 0.000 1.026 54 V CB 1.922 33.832 31.823 0.146 0.000 1.128 54 V HN 0.622 nan 8.190 nan 0.000 0.452 55 A N 1.124 123.955 122.820 0.018 0.000 2.512 55 A HA 0.562 4.882 4.320 0.000 0.000 0.294 55 A C -0.850 176.734 177.584 0.001 0.000 1.054 55 A CA -0.804 51.233 52.037 0.001 0.000 0.756 55 A CB 1.049 20.034 19.000 -0.025 0.000 1.293 55 A HN 0.716 nan 8.150 nan 0.000 0.395 56 K N 0.767 121.166 120.400 -0.002 0.000 2.326 56 K HA 0.495 4.815 4.320 0.000 0.000 0.275 56 K C -0.742 175.841 176.600 -0.029 0.000 1.018 56 K CA -0.114 56.166 56.287 -0.012 0.000 0.962 56 K CB 1.215 33.708 32.500 -0.011 0.000 0.953 56 K HN 0.375 nan 8.250 nan 0.000 0.475 57 V N 3.324 123.214 119.914 -0.040 0.000 2.524 57 V HA 0.204 4.324 4.120 0.000 0.000 0.297 57 V C -0.236 175.829 176.094 -0.048 0.000 1.035 57 V CA -0.815 61.456 62.300 -0.049 0.000 0.867 57 V CB 1.444 33.236 31.823 -0.052 0.000 1.004 57 V HN 0.686 nan 8.190 nan 0.000 0.426 58 R N 5.106 125.581 120.500 -0.041 0.000 2.441 58 R HA 0.264 4.604 4.340 0.000 0.000 0.300 58 R C -0.254 176.035 176.300 -0.018 0.000 1.284 58 R CA -0.559 55.526 56.100 -0.025 0.000 1.069 58 R CB 0.023 30.304 30.300 -0.030 0.000 1.087 58 R HN 0.510 nan 8.270 nan 0.000 0.519 59 L N 3.045 124.265 121.223 -0.004 0.000 2.516 59 L HA -0.066 4.274 4.340 0.000 0.000 0.288 59 L C 2.077 178.956 176.870 0.016 0.000 1.246 59 L CA 0.909 55.749 54.840 -0.000 0.000 0.844 59 L CB 0.490 42.556 42.059 0.012 0.000 1.106 59 L HN 0.705 nan 8.230 nan 0.000 0.509 60 T N -2.529 112.027 114.554 0.003 0.000 2.929 60 T HA -0.119 4.231 4.350 0.000 0.000 0.271 60 T C 1.281 176.000 174.700 0.033 0.000 1.085 60 T CA 0.981 63.084 62.100 0.006 0.000 1.125 60 T CB -0.346 68.517 68.868 -0.008 0.000 0.874 60 T HN 0.636 nan 8.240 nan 0.000 0.494 61 S N 0.605 116.346 115.700 0.068 0.000 2.906 61 S HA 0.457 4.927 4.470 0.000 0.000 0.234 61 S C 1.884 176.575 174.600 0.152 0.000 0.973 61 S CA 0.000 58.276 58.200 0.126 0.000 1.036 61 S CB -1.076 62.227 63.200 0.172 0.000 0.798 61 S HN 1.039 nan 8.310 nan 0.000 0.498 62 G N 0.008 108.844 108.800 0.059 0.000 2.322 62 G HA2 -0.381 3.579 3.960 0.000 0.000 0.264 62 G HA3 -0.381 3.579 3.960 0.000 0.000 0.264 62 G C 0.200 175.071 174.900 -0.049 0.000 0.992 62 G CA 0.718 45.808 45.100 -0.017 0.000 0.624 62 G HN 0.601 nan 8.290 nan 0.000 0.543 63 Y N 0.124 120.400 120.300 -0.039 0.000 2.262 63 Y HA 0.541 5.091 4.550 0.000 0.000 0.402 63 Y C 1.215 177.079 175.900 -0.059 0.000 1.320 63 Y CA 0.798 58.868 58.100 -0.050 0.000 1.895 63 Y CB 0.413 38.832 38.460 -0.068 0.000 1.662 63 Y HN 0.116 nan 8.280 nan 0.000 0.671 64 E N 0.419 120.711 120.200 0.152 0.000 2.670 64 E HA 0.365 4.715 4.350 0.000 0.000 0.349 64 E C -2.169 174.444 176.600 0.021 0.000 0.918 64 E CA -0.008 56.416 56.400 0.041 0.000 0.774 64 E CB 0.827 30.536 29.700 0.015 0.000 1.409 64 E HN 0.382 nan 8.360 nan 0.000 0.397 65 V N 0.940 120.825 119.914 -0.047 0.000 3.160 65 V HA 0.639 4.759 4.120 0.000 0.000 0.310 65 V C 0.199 176.260 176.094 -0.055 0.000 1.181 65 V CA -0.994 61.258 62.300 -0.081 0.000 1.047 65 V CB 1.955 33.597 31.823 -0.302 0.000 1.068 65 V HN 0.694 nan 8.190 nan 0.000 0.441 66 T N -0.479 114.078 114.554 0.004 0.000 2.867 66 T HA 0.861 5.211 4.350 0.000 0.000 0.282 66 T C -0.380 174.371 174.700 0.084 0.000 1.000 66 T CA -0.315 61.809 62.100 0.039 0.000 1.042 66 T CB 1.577 70.480 68.868 0.057 0.000 0.973 66 T HN 1.460 nan 8.240 nan 0.000 0.465 67 A N 2.460 125.324 122.820 0.074 0.000 2.408 67 A HA 0.581 4.901 4.320 0.000 0.000 0.295 67 A C -1.212 176.445 177.584 0.121 0.000 1.040 67 A CA -0.934 51.171 52.037 0.113 0.000 0.707 67 A CB 1.021 20.072 19.000 0.086 0.000 1.235 67 A HN 0.880 nan 8.150 nan 0.000 0.418 68 Y N 2.533 122.827 120.300 -0.010 0.000 2.359 68 Y HA 0.519 5.069 4.550 -0.000 0.000 0.330 68 Y C -0.488 175.454 175.900 0.070 0.000 1.143 68 Y CA -0.603 57.497 58.100 -0.001 0.000 1.318 68 Y CB 0.494 38.918 38.460 -0.061 0.000 1.234 68 Y HN 0.496 nan 8.280 nan 0.000 0.522 69 I N 9.591 129.779 120.570 -0.636 0.000 2.304 69 I HA 0.328 4.498 4.170 0.000 0.000 0.291 69 I C -2.068 173.461 176.117 -0.981 0.000 1.018 69 I CA -2.120 58.807 61.300 -0.621 0.000 1.260 69 I CB 0.828 38.541 38.000 -0.478 0.000 1.390 69 I HN 0.559 nan 8.210 nan 0.000 0.475 70 P HA 0.505 nan 4.420 nan 0.000 0.302 70 P C 0.203 177.497 177.300 -0.009 0.000 1.307 70 P CA -0.217 62.704 63.100 -0.299 0.000 0.754 70 P CB 0.456 31.998 31.700 -0.264 0.000 1.298 71 G N -0.758 108.235 108.800 0.321 0.000 2.804 71 G HA2 -0.191 3.769 3.960 0.000 0.000 0.230 71 G HA3 -0.191 3.769 3.960 0.000 0.000 0.230 71 G C -0.989 173.984 174.900 0.121 0.000 1.386 71 G CA -0.539 44.741 45.100 0.299 0.000 0.875 71 G HN 0.574 nan 8.290 nan 0.000 0.557 72 E N 0.862 121.104 120.200 0.070 0.000 2.167 72 E HA 0.494 4.844 4.350 0.000 0.000 0.284 72 E C 0.890 177.535 176.600 0.075 0.000 1.016 72 E CA 0.224 56.658 56.400 0.057 0.000 0.817 72 E CB 0.962 30.674 29.700 0.020 0.000 1.080 72 E HN 1.899 nan 8.360 nan 0.000 0.397 73 G N 2.950 111.812 108.800 0.103 0.000 2.939 73 G HA2 -0.233 3.727 3.960 0.000 0.000 0.278 73 G HA3 -0.233 3.727 3.960 0.000 0.000 0.278 73 G C -0.279 174.739 174.900 0.197 0.000 1.487 73 G CA 0.186 45.362 45.100 0.127 0.000 0.935 73 G HN 0.861 nan 8.290 nan 0.000 0.553 74 H N -1.305 117.769 119.070 0.007 0.000 3.075 74 H HA 0.527 5.083 4.556 0.000 0.000 0.263 74 H C 0.267 175.599 175.328 0.007 0.000 1.549 74 H CA 0.038 56.088 56.048 0.003 0.000 1.192 74 H CB 0.553 30.312 29.762 -0.006 0.000 1.898 74 H HN 1.155 nan 8.280 nan 0.000 0.696 75 N N 0.304 118.966 118.700 -0.064 0.000 2.162 75 N HA 0.091 4.831 4.740 0.000 0.000 0.232 75 N C -0.955 174.579 175.510 0.039 0.000 1.361 75 N CA -0.261 52.731 53.050 -0.096 0.000 0.786 75 N CB 0.410 38.884 38.487 -0.022 0.000 1.290 75 N HN 0.183 nan 8.380 nan 0.000 0.505 76 L N 1.488 122.875 121.223 0.272 0.000 2.452 76 L HA 0.360 4.700 4.340 0.000 0.000 0.267 76 L C 0.842 177.802 176.870 0.149 0.000 1.188 76 L CA 0.618 55.592 54.840 0.223 0.000 0.821 76 L CB 0.316 42.516 42.059 0.236 0.000 1.102 76 L HN 0.203 nan 8.230 nan 0.000 0.470 77 Q N 0.094 119.953 119.800 0.097 0.000 3.177 77 Q HA 0.248 4.588 4.340 0.000 0.000 0.339 77 Q C 0.135 176.161 176.000 0.044 0.000 0.912 77 Q CA -0.790 55.057 55.803 0.073 0.000 0.818 77 Q CB 0.812 29.591 28.738 0.068 0.000 1.448 77 Q HN 0.575 nan 8.270 nan 0.000 0.489 78 E N -0.155 120.065 120.200 0.033 0.000 2.478 78 E HA -0.121 4.229 4.350 0.000 0.000 0.198 78 E C 0.113 176.559 176.600 -0.257 0.000 1.046 78 E CA 0.770 57.126 56.400 -0.073 0.000 0.870 78 E CB 0.346 30.025 29.700 -0.035 0.000 0.818 78 E HN 0.377 nan 8.360 nan 0.000 0.527 79 H N -0.785 118.292 119.070 0.011 0.000 2.777 79 H HA 0.237 4.793 4.556 0.000 0.000 0.244 79 H C -0.681 174.647 175.328 0.001 0.000 1.185 79 H CA -0.186 55.864 56.048 0.002 0.000 0.945 79 H CB 0.842 30.603 29.762 -0.001 0.000 1.994 79 H HN -0.093 nan 8.280 nan 0.000 0.638 80 S N 1.854 117.598 115.700 0.073 0.000 2.499 80 S HA 0.272 4.742 4.470 0.000 0.000 0.279 80 S C 1.018 175.631 174.600 0.022 0.000 1.219 80 S CA -0.620 57.615 58.200 0.058 0.000 1.062 80 S CB 1.877 65.117 63.200 0.067 0.000 0.978 80 S HN 0.211 nan 8.310 nan 0.000 0.489 81 V N 2.145 122.060 119.914 0.003 0.000 3.385 81 V HA 0.867 4.987 4.120 0.000 0.000 0.301 81 V C 0.517 176.613 176.094 0.003 0.000 1.082 81 V CA -0.454 61.804 62.300 -0.070 0.000 1.085 81 V CB 0.748 32.434 31.823 -0.229 0.000 1.152 81 V HN 0.681 nan 8.190 nan 0.000 0.465 82 V N 0.627 120.531 119.914 -0.015 0.000 3.143 82 V HA 0.336 4.456 4.120 0.000 0.000 0.264 82 V C -1.220 174.967 176.094 0.155 0.000 1.874 82 V CA -0.551 61.848 62.300 0.164 0.000 0.968 82 V CB 1.908 33.783 31.823 0.088 0.000 1.351 82 V HN 0.969 nan 8.190 nan 0.000 0.459 83 L N 2.238 123.582 121.223 0.200 0.000 2.416 83 L HA 0.675 5.015 4.340 0.000 0.000 0.263 83 L C -0.953 175.988 176.870 0.120 0.000 1.065 83 L CA -0.860 54.072 54.840 0.153 0.000 0.798 83 L CB 1.738 43.852 42.059 0.092 0.000 1.267 83 L HN 0.510 nan 8.230 nan 0.000 0.467 84 I N 0.104 120.783 120.570 0.181 0.000 2.465 84 I HA 0.300 4.470 4.170 0.000 0.000 0.291 84 I C 0.704 177.053 176.117 0.387 0.000 1.014 84 I CA -0.069 61.361 61.300 0.217 0.000 1.093 84 I CB 1.731 39.819 38.000 0.147 0.000 1.267 84 I HN 0.456 nan 8.210 nan 0.000 0.431 85 R N 4.097 124.816 120.500 0.366 0.000 2.140 85 R HA 0.292 4.632 4.340 0.000 0.000 0.213 85 R C 0.359 176.812 176.300 0.254 0.000 1.059 85 R CA 0.803 57.170 56.100 0.445 0.000 1.000 85 R CB 0.188 30.674 30.300 0.311 0.000 0.910 85 R HN 0.944 nan 8.270 nan 0.000 0.455 86 G N -0.615 108.326 108.800 0.234 0.000 3.421 86 G HA2 0.107 4.067 3.960 0.000 0.000 0.656 86 G HA3 0.107 4.067 3.960 0.000 0.000 0.656 86 G C -0.210 174.705 174.900 0.026 0.000 1.007 86 G CA -0.220 44.929 45.100 0.083 0.000 0.811 86 G HN 0.685 nan 8.290 nan 0.000 0.433 87 G N 2.346 111.117 108.800 -0.049 0.000 1.834 87 G HA2 0.640 4.600 3.960 0.000 0.000 0.247 87 G HA3 0.640 4.600 3.960 0.000 0.000 0.247 87 G C -0.068 174.768 174.900 -0.108 0.000 1.691 87 G CA 0.165 45.258 45.100 -0.013 0.000 0.922 87 G HN 1.529 nan 8.290 nan 0.000 0.682 88 R N 0.197 120.604 120.500 -0.155 0.000 2.738 88 R HA 0.658 4.998 4.340 0.000 0.000 0.275 88 R C -0.915 175.280 176.300 -0.175 0.000 1.121 88 R CA -0.474 55.513 56.100 -0.187 0.000 1.207 88 R CB 0.977 31.182 30.300 -0.158 0.000 1.141 88 R HN 0.328 nan 8.270 nan 0.000 0.571 89 V N 2.243 122.046 119.914 -0.185 0.000 2.357 89 V HA 0.120 4.240 4.120 0.000 0.000 0.281 89 V C 0.747 176.763 176.094 -0.130 0.000 1.015 89 V CA -0.757 61.437 62.300 -0.176 0.000 0.827 89 V CB 1.344 32.992 31.823 -0.291 0.000 1.018 89 V HN 0.778 nan 8.190 nan 0.000 0.432 90 K N 1.742 122.089 120.400 -0.088 0.000 2.360 90 K HA -0.159 4.161 4.320 0.000 0.000 0.201 90 K C 1.384 177.941 176.600 -0.071 0.000 1.046 90 K CA 1.217 57.464 56.287 -0.068 0.000 0.940 90 K CB 0.070 32.543 32.500 -0.045 0.000 0.748 90 K HN 0.693 nan 8.250 nan 0.000 0.465 91 D N -0.284 120.059 120.400 -0.095 0.000 2.348 91 D HA 0.037 4.677 4.640 0.000 0.000 0.211 91 D C -0.163 176.076 176.300 -0.102 0.000 0.998 91 D CA 0.217 54.162 54.000 -0.092 0.000 0.873 91 D CB 0.416 41.154 40.800 -0.103 0.000 0.925 91 D HN 0.047 nan 8.370 nan 0.000 0.524 92 L N 1.524 122.673 121.223 -0.123 0.000 2.343 92 L HA 0.444 4.784 4.340 0.000 0.000 0.278 92 L C -2.361 174.466 176.870 -0.072 0.000 0.996 92 L CA -2.070 52.707 54.840 -0.106 0.000 0.831 92 L CB 2.051 44.020 42.059 -0.151 0.000 1.232 92 L HN -0.277 nan 8.230 nan 0.000 0.413 93 P HA 0.137 nan 4.420 nan 0.000 0.268 93 P C 0.926 178.216 177.300 -0.017 0.000 1.204 93 P CA 0.470 63.552 63.100 -0.030 0.000 0.768 93 P CB 1.090 32.779 31.700 -0.019 0.000 0.842 94 G N 1.608 110.401 108.800 -0.011 0.000 2.284 94 G HA2 -0.261 3.699 3.960 0.000 0.000 0.261 94 G HA3 -0.261 3.699 3.960 0.000 0.000 0.261 94 G C 0.148 175.065 174.900 0.029 0.000 0.997 94 G CA 0.114 45.221 45.100 0.012 0.000 0.621 94 G HN 0.532 nan 8.290 nan 0.000 0.534 95 V N 1.448 121.363 119.914 0.002 0.000 2.370 95 V HA 0.401 4.521 4.120 0.000 0.000 0.257 95 V C 1.220 177.287 176.094 -0.044 0.000 1.064 95 V CA 0.418 62.727 62.300 0.015 0.000 0.975 95 V CB 0.751 32.563 31.823 -0.019 0.000 1.067 95 V HN 0.401 nan 8.190 nan 0.000 0.485 96 R N 3.637 124.117 120.500 -0.033 0.000 2.700 96 R HA 0.372 4.712 4.340 0.000 0.000 0.377 96 R C -1.269 174.631 176.300 -0.667 0.000 1.130 96 R CA -0.100 55.803 56.100 -0.327 0.000 1.055 96 R CB 0.482 30.535 30.300 -0.412 0.000 1.387 96 R HN 0.663 nan 8.270 nan 0.000 0.580 97 Y N -1.309 118.949 120.300 -0.069 0.000 2.399 97 Y HA 0.278 4.828 4.550 0.000 0.000 0.327 97 Y C -0.183 175.698 175.900 -0.032 0.000 1.111 97 Y CA -1.031 57.053 58.100 -0.027 0.000 1.047 97 Y CB 1.195 39.652 38.460 -0.004 0.000 1.259 97 Y HN 0.038 nan 8.280 nan 0.000 0.434 98 H N 2.312 121.490 119.070 0.180 0.000 2.482 98 H HA 0.547 5.103 4.556 0.000 0.000 0.344 98 H C -0.708 174.683 175.328 0.105 0.000 1.151 98 H CA -0.575 55.552 56.048 0.131 0.000 1.300 98 H CB 1.512 31.323 29.762 0.082 0.000 1.494 98 H HN 0.615 nan 8.280 nan 0.000 0.542 99 I N 2.737 123.429 120.570 0.203 0.000 2.437 99 I HA 0.194 4.364 4.170 0.000 0.000 0.298 99 I C -0.759 175.367 176.117 0.014 0.000 0.984 99 I CA -0.836 60.513 61.300 0.082 0.000 1.214 99 I CB 0.915 38.923 38.000 0.013 0.000 1.365 99 I HN 0.265 nan 8.210 nan 0.000 0.469 100 V N 7.655 127.568 119.914 -0.003 0.000 2.488 100 V HA 0.333 4.453 4.120 0.000 0.000 0.277 100 V C 0.369 176.409 176.094 -0.090 0.000 1.046 100 V CA -0.646 61.604 62.300 -0.084 0.000 0.986 100 V CB 0.767 32.492 31.823 -0.164 0.000 0.989 100 V HN 0.646 nan 8.190 nan 0.000 0.475 101 R N 3.032 123.463 120.500 -0.116 0.000 2.528 101 R HA 0.482 4.822 4.340 0.000 0.000 0.271 101 R C 1.354 177.600 176.300 -0.091 0.000 1.056 101 R CA 0.085 56.135 56.100 -0.083 0.000 1.117 101 R CB 0.313 30.570 30.300 -0.072 0.000 1.085 101 R HN 1.076 nan 8.270 nan 0.000 0.530 102 G N -0.266 108.497 108.800 -0.061 0.000 2.168 102 G HA2 -0.262 3.698 3.960 0.000 0.000 0.263 102 G HA3 -0.262 3.698 3.960 0.000 0.000 0.263 102 G C -0.213 174.612 174.900 -0.125 0.000 0.977 102 G CA 0.481 45.537 45.100 -0.074 0.000 0.659 102 G HN 0.365 nan 8.290 nan 0.000 0.533 103 V N 0.016 119.840 119.914 -0.151 0.000 2.540 103 V HA 0.732 4.852 4.120 0.000 0.000 0.302 103 V C 0.720 176.708 176.094 -0.176 0.000 1.035 103 V CA -0.433 61.685 62.300 -0.303 0.000 0.873 103 V CB 0.824 32.385 31.823 -0.436 0.000 0.992 103 V HN 0.604 nan 8.190 nan 0.000 0.428 104 Y N 1.533 121.814 120.300 -0.032 0.000 2.910 104 Y HA -0.354 4.196 4.550 0.000 0.000 0.465 104 Y C 1.508 177.404 175.900 -0.007 0.000 1.206 104 Y CA 0.836 58.926 58.100 -0.017 0.000 2.474 104 Y CB -0.998 37.453 38.460 -0.015 0.000 1.242 104 Y HN 0.604 nan 8.280 nan 0.000 0.634 105 D N 0.874 121.402 120.400 0.214 0.000 2.351 105 D HA 0.096 4.736 4.640 0.000 0.000 0.216 105 D C 0.524 176.878 176.300 0.091 0.000 0.968 105 D CA 1.274 55.343 54.000 0.114 0.000 0.899 105 D CB -0.459 40.395 40.800 0.091 0.000 0.907 105 D HN 0.558 nan 8.370 nan 0.000 0.514 106 A N 0.740 123.618 122.820 0.095 0.000 2.437 106 A HA 0.548 4.868 4.320 0.000 0.000 0.303 106 A C 0.529 178.133 177.584 0.033 0.000 1.324 106 A CA -0.360 51.714 52.037 0.062 0.000 0.983 106 A CB 0.049 19.076 19.000 0.046 0.000 1.142 106 A HN 0.121 nan 8.150 nan 0.000 0.541 107 A N 2.715 125.559 122.820 0.040 0.000 2.332 107 A HA 0.642 4.962 4.320 0.000 0.000 0.258 107 A C 1.025 178.622 177.584 0.023 0.000 1.087 107 A CA 0.216 52.268 52.037 0.025 0.000 0.802 107 A CB 0.039 19.056 19.000 0.028 0.000 1.042 107 A HN 1.397 nan 8.150 nan 0.000 0.489 108 G N -0.903 107.906 108.800 0.014 0.000 2.611 108 G HA2 0.455 4.415 3.960 0.000 0.000 0.273 108 G HA3 0.455 4.415 3.960 0.000 0.000 0.273 108 G C -0.131 174.794 174.900 0.041 0.000 1.305 108 G CA -0.323 44.791 45.100 0.023 0.000 1.010 108 G HN 0.861 nan 8.290 nan 0.000 0.509 109 V N 0.003 119.951 119.914 0.058 0.000 2.649 109 V HA 0.282 4.402 4.120 0.000 0.000 0.292 109 V C 0.579 176.686 176.094 0.022 0.000 1.055 109 V CA -0.503 61.828 62.300 0.051 0.000 1.023 109 V CB 1.289 33.151 31.823 0.065 0.000 0.992 109 V HN 0.701 nan 8.190 nan 0.000 0.480 110 K N 2.452 122.859 120.400 0.012 0.000 2.143 110 K HA 0.286 4.606 4.320 0.000 0.000 0.272 110 K C 0.100 176.694 176.600 -0.009 0.000 1.001 110 K CA -0.287 56.001 56.287 0.001 0.000 0.915 110 K CB 0.644 33.145 32.500 0.002 0.000 1.047 110 K HN 0.816 nan 8.250 nan 0.000 0.458 111 D N 0.261 120.654 120.400 -0.012 0.000 2.705 111 D HA -0.226 4.414 4.640 0.000 0.000 0.187 111 D C -0.031 176.251 176.300 -0.029 0.000 1.015 111 D CA 1.116 55.105 54.000 -0.018 0.000 1.030 111 D CB -0.716 40.074 40.800 -0.017 0.000 1.100 111 D HN 0.716 nan 8.370 nan 0.000 0.439 112 R N 1.091 121.568 120.500 -0.038 0.000 2.623 112 R HA 0.067 4.407 4.340 0.000 0.000 0.271 112 R C 1.145 177.417 176.300 -0.048 0.000 1.043 112 R CA 0.404 56.465 56.100 -0.064 0.000 1.083 112 R CB 0.652 30.895 30.300 -0.095 0.000 0.974 112 R HN -0.144 nan 8.270 nan 0.000 0.436 113 K N 3.058 123.425 120.400 -0.056 0.000 2.324 113 K HA 0.135 4.455 4.320 0.000 0.000 0.222 113 K C 0.041 176.619 176.600 -0.036 0.000 1.107 113 K CA 0.659 56.923 56.287 -0.037 0.000 0.873 113 K CB -0.136 32.344 32.500 -0.032 0.000 1.270 113 K HN 0.493 nan 8.250 nan 0.000 0.456 114 K N 1.988 122.360 120.400 -0.047 0.000 2.382 114 K HA 0.090 4.410 4.320 0.000 0.000 0.275 114 K C -0.134 176.445 176.600 -0.034 0.000 1.009 114 K CA 0.322 56.587 56.287 -0.036 0.000 0.970 114 K CB 0.519 32.997 32.500 -0.037 0.000 0.934 114 K HN 0.210 nan 8.250 nan 0.000 0.479 115 S N 1.170 116.874 115.700 0.007 0.000 3.749 115 S HA -0.157 4.313 4.470 0.000 0.000 0.348 115 S C 0.806 175.463 174.600 0.096 0.000 1.045 115 S CA 0.687 58.922 58.200 0.058 0.000 1.051 115 S CB -1.133 62.122 63.200 0.092 0.000 0.898 115 S HN 0.691 nan 8.310 nan 0.000 0.472 116 R N 0.957 121.488 120.500 0.052 0.000 2.193 116 R HA -0.093 4.247 4.340 0.000 0.000 0.229 116 R C 2.501 178.844 176.300 0.072 0.000 1.110 116 R CA 1.434 57.569 56.100 0.058 0.000 0.988 116 R CB -0.266 30.048 30.300 0.023 0.000 0.871 116 R HN 0.556 nan 8.270 nan 0.000 0.458 117 S N 1.107 116.842 115.700 0.058 0.000 2.354 117 S HA -0.175 4.295 4.470 0.000 0.000 0.219 117 S C 1.715 176.329 174.600 0.024 0.000 1.035 117 S CA 1.267 59.485 58.200 0.031 0.000 1.037 117 S CB 0.034 63.247 63.200 0.023 0.000 0.956 117 S HN 0.217 nan 8.310 nan 0.000 0.428 118 K N -0.362 120.067 120.400 0.048 0.000 2.074 118 K HA -0.137 4.183 4.320 0.000 0.000 0.209 118 K C 1.400 177.884 176.600 -0.194 0.000 1.048 118 K CA 1.575 57.818 56.287 -0.073 0.000 0.926 118 K CB -0.406 32.053 32.500 -0.069 0.000 0.713 118 K HN 0.566 nan 8.250 nan 0.000 0.444 119 Y N 0.439 120.709 120.300 -0.050 0.000 2.532 119 Y HA 0.219 4.769 4.550 -0.000 0.000 0.283 119 Y C 0.818 176.689 175.900 -0.049 0.000 1.181 119 Y CA -0.218 57.851 58.100 -0.052 0.000 1.256 119 Y CB 0.114 38.550 38.460 -0.040 0.000 1.112 119 Y HN 0.164 nan 8.280 nan 0.000 0.521 120 G N 1.706 110.532 108.800 0.042 0.000 2.290 120 G HA2 -0.250 3.710 3.960 0.000 0.000 0.270 120 G HA3 -0.250 3.710 3.960 0.000 0.000 0.270 120 G C -0.201 174.711 174.900 0.019 0.000 0.891 120 G CA 0.718 45.818 45.100 0.000 0.000 1.321 120 G HN 0.264 nan 8.290 nan 0.000 0.425 121 T N 1.528 116.098 114.554 0.027 0.000 2.890 121 T HA 0.380 4.730 4.350 0.000 0.000 0.295 121 T C 0.276 174.978 174.700 0.005 0.000 0.993 121 T CA -0.738 61.373 62.100 0.017 0.000 0.979 121 T CB 1.474 70.357 68.868 0.024 0.000 0.967 121 T HN 0.606 nan 8.240 nan 0.000 0.441 122 K N 2.886 123.283 120.400 -0.004 0.000 2.447 122 K HA 0.077 4.397 4.320 0.000 0.000 0.281 122 K C 0.474 177.072 176.600 -0.005 0.000 1.031 122 K CA -0.237 56.046 56.287 -0.008 0.000 1.019 122 K CB 0.454 32.947 32.500 -0.011 0.000 0.918 122 K HN 0.440 nan 8.250 nan 0.000 0.476 123 K N 5.827 126.224 120.400 -0.005 0.000 2.453 123 K HA 0.029 4.349 4.320 0.000 0.000 0.280 123 K C -2.032 174.564 176.600 -0.005 0.000 1.045 123 K CA -1.192 55.092 56.287 -0.004 0.000 1.059 123 K CB 0.299 32.797 32.500 -0.004 0.000 0.901 123 K HN 0.382 nan 8.250 nan 0.000 0.475 124 P HA 0.097 nan 4.420 nan 0.000 0.282 124 P C -1.351 175.945 177.300 -0.006 0.000 1.286 124 P CA -0.334 62.763 63.100 -0.006 0.000 0.777 124 P CB 0.391 32.087 31.700 -0.007 0.000 1.184 125 K N 0.395 120.792 120.400 -0.005 0.000 2.604 125 K HA 0.166 4.486 4.320 0.000 0.000 0.247 125 K C 0.608 177.205 176.600 -0.005 0.000 0.956 125 K CA -0.129 56.155 56.287 -0.005 0.000 0.896 125 K CB 0.550 33.047 32.500 -0.005 0.000 1.131 125 K HN 0.172 nan 8.250 nan 0.000 0.440 126 E N 2.574 122.771 120.200 -0.005 0.000 2.031 126 E HA -0.043 4.307 4.350 0.000 0.000 0.193 126 E C 0.538 177.136 176.600 -0.004 0.000 0.994 126 E CA 1.274 57.671 56.400 -0.005 0.000 0.800 126 E CB -0.535 29.162 29.700 -0.005 0.000 0.752 126 E HN 0.815 nan 8.360 nan 0.000 0.447 127 A N 0.000 122.818 122.820 -0.004 0.000 2.254 127 A HA 0.000 4.320 4.320 0.000 0.000 0.244 127 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 127 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 127 A HN 0.000 nan 8.150 nan 0.000 0.486