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 3pyq_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.431 176.600 -0.282 0.000 1.382 2 E CA 0.000 56.288 56.400 -0.187 0.000 0.976 2 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 3 Q N 0.043 119.755 119.800 -0.148 0.000 2.312 3 Q HA 0.356 4.696 4.340 -0.000 0.000 0.236 3 Q C -1.276 174.663 176.000 -0.101 0.000 0.965 3 Q CA -0.228 55.600 55.803 0.041 0.000 0.894 3 Q CB 0.878 29.724 28.738 0.181 0.000 1.225 3 Q HN 0.179 nan 8.270 nan 0.000 0.478 4 Y N 0.877 121.172 120.300 -0.008 0.000 2.345 4 Y HA 0.281 4.831 4.550 -0.000 0.000 0.331 4 Y C -0.932 175.024 175.900 0.093 0.000 0.959 4 Y CA -0.809 57.313 58.100 0.037 0.000 1.204 4 Y CB 0.589 39.009 38.460 -0.067 0.000 1.135 4 Y HN 0.499 nan 8.280 nan 0.000 0.477 5 Y N 1.666 122.028 120.300 0.104 0.000 2.487 5 Y HA 0.873 5.423 4.550 -0.000 0.000 0.337 5 Y C 0.013 175.882 175.900 -0.052 0.000 1.076 5 Y CA -0.796 57.280 58.100 -0.040 0.000 1.115 5 Y CB 1.964 40.370 38.460 -0.090 0.000 1.235 5 Y HN 0.665 nan 8.280 nan 0.000 0.468 6 G N 1.804 110.030 108.800 -0.957 0.000 2.703 6 G HA2 0.436 4.396 3.960 -0.000 0.000 0.294 6 G HA3 0.436 4.396 3.960 -0.000 0.000 0.294 6 G C -1.776 172.648 174.900 -0.794 0.000 1.451 6 G CA -0.925 43.823 45.100 -0.586 0.000 0.869 6 G HN 0.537 nan 8.290 nan 0.000 0.516 7 T N 0.574 114.914 114.554 -0.355 0.000 2.767 7 T HA 0.658 5.008 4.350 -0.000 0.000 0.284 7 T C 0.557 175.170 174.700 -0.144 0.000 0.973 7 T CA 0.043 62.010 62.100 -0.222 0.000 0.996 7 T CB 1.559 70.407 68.868 -0.034 0.000 0.927 7 T HN 0.873 nan 8.240 nan 0.000 0.456 8 G N 2.053 110.777 108.800 -0.127 0.000 2.400 8 G HA2 0.747 4.707 3.960 -0.000 0.000 0.333 8 G HA3 0.747 4.707 3.960 -0.000 0.000 0.333 8 G C -0.958 173.926 174.900 -0.027 0.000 1.143 8 G CA -0.682 44.377 45.100 -0.068 0.000 0.914 8 G HN 0.674 nan 8.290 nan 0.000 0.480 9 R N 0.512 121.007 120.500 -0.009 0.000 2.736 9 R HA 0.515 4.855 4.340 -0.000 0.000 0.250 9 R C -1.897 174.408 176.300 0.008 0.000 1.098 9 R CA -0.825 55.278 56.100 0.005 0.000 0.978 9 R CB 1.663 31.967 30.300 0.007 0.000 1.263 9 R HN 0.590 nan 8.270 nan 0.000 0.460 10 R N 3.301 123.810 120.500 0.015 0.000 3.170 10 R HA 0.109 4.449 4.340 -0.000 0.000 0.257 10 R C -1.331 174.981 176.300 0.020 0.000 1.139 10 R CA -0.351 55.757 56.100 0.014 0.000 1.158 10 R CB 0.774 31.081 30.300 0.011 0.000 1.269 10 R HN 0.862 nan 8.270 nan 0.000 0.459 11 K N 2.996 123.406 120.400 0.017 0.000 3.125 11 K HA -0.204 4.116 4.320 -0.000 0.000 0.268 11 K C -0.554 176.060 176.600 0.023 0.000 1.078 11 K CA 1.322 57.621 56.287 0.019 0.000 0.775 11 K CB -0.801 31.711 32.500 0.021 0.000 1.253 11 K HN 0.904 nan 8.250 nan 0.000 0.486 12 E N -3.242 116.971 120.200 0.022 0.000 2.722 12 E HA -0.273 4.077 4.350 -0.000 0.000 0.265 12 E C -0.375 176.243 176.600 0.030 0.000 1.081 12 E CA 0.775 57.190 56.400 0.025 0.000 0.781 12 E CB -0.887 28.827 29.700 0.024 0.000 1.372 12 E HN 0.563 nan 8.360 nan 0.000 0.423 13 A N 1.021 123.861 122.820 0.033 0.000 2.540 13 A HA 0.496 4.816 4.320 -0.000 0.000 0.340 13 A C 0.345 177.952 177.584 0.039 0.000 1.424 13 A CA -0.495 51.568 52.037 0.043 0.000 0.940 13 A CB 0.498 19.531 19.000 0.055 0.000 1.149 13 A HN 0.066 nan 8.150 nan 0.000 0.505 14 V N 0.699 120.634 119.914 0.035 0.000 3.133 14 V HA 0.635 4.755 4.120 -0.000 0.000 0.305 14 V C 0.741 176.850 176.094 0.025 0.000 1.084 14 V CA 0.363 62.680 62.300 0.027 0.000 1.089 14 V CB 1.327 33.169 31.823 0.033 0.000 1.073 14 V HN 1.237 nan 8.190 nan 0.000 0.477 15 A N 2.885 125.706 122.820 0.001 0.000 2.579 15 A HA 0.502 4.822 4.320 -0.000 0.000 0.288 15 A C -0.326 177.202 177.584 -0.093 0.000 1.079 15 A CA -0.801 51.224 52.037 -0.020 0.000 0.889 15 A CB 0.668 19.664 19.000 -0.007 0.000 1.439 15 A HN 0.767 nan 8.150 nan 0.000 0.399 16 R N 0.498 120.955 120.500 -0.071 0.000 2.643 16 R HA 0.429 4.769 4.340 -0.000 0.000 0.270 16 R C -0.606 175.455 176.300 -0.399 0.000 1.061 16 R CA -0.118 55.856 56.100 -0.210 0.000 1.107 16 R CB 0.892 31.233 30.300 0.069 0.000 0.999 16 R HN 0.333 nan 8.270 nan 0.000 0.460 17 V N 4.570 123.991 119.914 -0.821 0.000 2.340 17 V HA 0.237 4.357 4.120 -0.000 0.000 0.277 17 V C -1.014 174.796 176.094 -0.473 0.000 1.017 17 V CA -0.571 61.410 62.300 -0.532 0.000 0.820 17 V CB 0.492 32.060 31.823 -0.425 0.000 1.028 17 V HN 0.538 nan 8.190 nan 0.000 0.436 18 F N 5.080 125.090 119.950 0.099 0.000 2.350 18 F HA 0.548 5.075 4.527 -0.000 0.000 0.365 18 F C 0.054 175.987 175.800 0.222 0.000 1.122 18 F CA -0.342 57.830 58.000 0.286 0.000 1.139 18 F CB 0.951 40.230 39.000 0.465 0.000 1.220 18 F HN 0.263 nan 8.300 nan 0.000 0.499 19 L N 4.988 126.392 121.223 0.302 0.000 2.329 19 L HA 0.678 5.018 4.340 -0.000 0.000 0.279 19 L C -0.753 176.277 176.870 0.268 0.000 1.014 19 L CA -0.782 54.187 54.840 0.213 0.000 0.814 19 L CB 1.392 43.477 42.059 0.044 0.000 1.257 19 L HN 0.602 nan 8.230 nan 0.000 0.424 20 R N 4.631 125.267 120.500 0.227 0.000 2.502 20 R HA 0.395 4.735 4.340 -0.000 0.000 0.298 20 R C -2.638 173.745 176.300 0.138 0.000 1.018 20 R CA -1.894 54.323 56.100 0.195 0.000 0.899 20 R CB 1.552 31.932 30.300 0.133 0.000 1.181 20 R HN 0.343 nan 8.270 nan 0.000 0.444 21 P HA 0.023 nan 4.420 nan 0.000 0.262 21 P C 0.046 177.188 177.300 -0.263 0.000 1.182 21 P CA 0.467 63.381 63.100 -0.311 0.000 0.761 21 P CB 1.048 32.573 31.700 -0.291 0.000 0.795 22 G N 2.724 111.314 108.800 -0.350 0.000 3.091 22 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.137 22 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.137 22 G C 0.340 175.133 174.900 -0.178 0.000 1.180 22 G CA -0.093 44.890 45.100 -0.196 0.000 1.466 22 G HN 0.446 nan 8.290 nan 0.000 0.704 23 N N -0.543 118.101 118.700 -0.094 0.000 2.518 23 N HA 0.412 5.152 4.740 -0.000 0.000 0.230 23 N C 1.308 176.799 175.510 -0.031 0.000 1.022 23 N CA 0.609 53.623 53.050 -0.060 0.000 1.172 23 N CB 0.784 39.255 38.487 -0.027 0.000 1.498 23 N HN 0.754 nan 8.380 nan 0.000 0.602 24 G N 0.025 108.828 108.800 0.005 0.000 4.616 24 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.214 24 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.214 24 G C -0.402 174.525 174.900 0.046 0.000 0.653 24 G CA -0.520 44.597 45.100 0.028 0.000 0.816 24 G HN 0.066 nan 8.290 nan 0.000 0.601 25 K N 1.770 122.199 120.400 0.049 0.000 2.430 25 K HA 0.372 4.692 4.320 -0.000 0.000 0.280 25 K C -0.657 175.999 176.600 0.093 0.000 1.063 25 K CA 0.204 56.534 56.287 0.071 0.000 1.071 25 K CB 0.470 33.004 32.500 0.057 0.000 0.899 25 K HN -0.062 nan 8.250 nan 0.000 0.473 26 V N 4.819 124.807 119.914 0.124 0.000 2.350 26 V HA 0.181 4.301 4.120 -0.000 0.000 0.285 26 V C -0.382 175.840 176.094 0.212 0.000 1.014 26 V CA -0.732 61.655 62.300 0.145 0.000 0.831 26 V CB 1.693 33.563 31.823 0.079 0.000 1.000 26 V HN 0.801 nan 8.190 nan 0.000 0.433 27 T N 4.664 119.350 114.554 0.221 0.000 2.794 27 T HA 0.642 4.992 4.350 -0.000 0.000 0.280 27 T C -0.452 174.399 174.700 0.253 0.000 0.987 27 T CA -0.366 61.879 62.100 0.240 0.000 0.993 27 T CB 1.628 70.639 68.868 0.238 0.000 0.939 27 T HN 0.332 nan 8.240 nan 0.000 0.449 28 V N 4.710 124.729 119.914 0.175 0.000 2.488 28 V HA 0.337 4.457 4.120 -0.000 0.000 0.293 28 V C -0.259 175.802 176.094 -0.055 0.000 1.027 28 V CA -1.112 61.230 62.300 0.070 0.000 0.862 28 V CB 1.234 33.157 31.823 0.167 0.000 1.008 28 V HN 0.973 nan 8.190 nan 0.000 0.428 29 N N 3.714 122.385 118.700 -0.049 0.000 2.740 29 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 29 N C 0.554 176.035 175.510 -0.048 0.000 1.062 29 N CA 1.873 54.884 53.050 -0.066 0.000 0.704 29 N CB -0.951 37.426 38.487 -0.183 0.000 0.968 29 N HN 1.714 nan 8.380 nan 0.000 0.547 30 G N -1.036 107.797 108.800 0.055 0.000 2.796 30 G HA2 0.003 3.963 3.960 -0.000 0.000 0.226 30 G HA3 0.003 3.963 3.960 -0.000 0.000 0.226 30 G C -0.602 174.306 174.900 0.012 0.000 1.381 30 G CA 0.215 45.340 45.100 0.041 0.000 0.867 30 G HN 0.717 nan 8.290 nan 0.000 0.552 31 Q N -1.563 118.252 119.800 0.025 0.000 0.611 31 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 31 Q C -0.307 175.749 176.000 0.094 0.000 1.113 31 Q CA 1.444 57.272 55.803 0.043 0.000 0.197 31 Q CB -0.893 27.854 28.738 0.015 0.000 5.589 31 Q HN 1.113 nan 8.270 nan 0.000 0.297 32 D N -1.113 119.360 120.400 0.123 0.000 2.326 32 D HA 0.384 5.024 4.640 -0.000 0.000 0.251 32 D C 0.495 176.960 176.300 0.274 0.000 1.023 32 D CA -0.467 53.644 54.000 0.185 0.000 0.966 32 D CB 0.600 41.491 40.800 0.153 0.000 1.156 32 D HN 0.351 nan 8.370 nan 0.000 0.494 33 F N 2.484 122.561 119.950 0.211 0.000 2.075 33 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 33 F C 1.516 177.526 175.800 0.350 0.000 1.113 33 F CA 1.556 59.755 58.000 0.333 0.000 1.218 33 F CB -0.276 38.861 39.000 0.230 0.000 0.984 33 F HN 0.325 nan 8.300 nan 0.000 0.472 34 N N 0.182 118.973 118.700 0.152 0.000 2.520 34 N HA -0.110 4.630 4.740 -0.000 0.000 0.185 34 N C 1.531 177.045 175.510 0.006 0.000 1.068 34 N CA 1.065 54.120 53.050 0.009 0.000 0.911 34 N CB -0.270 38.288 38.487 0.118 0.000 0.961 34 N HN 0.472 nan 8.380 nan 0.000 0.446 35 E N -0.528 119.706 120.200 0.057 0.000 2.075 35 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 35 E C 1.627 178.235 176.600 0.012 0.000 0.969 35 E CA 0.556 56.982 56.400 0.043 0.000 0.815 35 E CB -0.329 29.415 29.700 0.074 0.000 0.776 35 E HN 0.347 nan 8.360 nan 0.000 0.457 36 Y N -0.047 120.163 120.300 -0.150 0.000 2.163 36 Y HA 0.067 4.617 4.550 -0.000 0.000 0.288 36 Y C -0.011 175.594 175.900 -0.491 0.000 1.136 36 Y CA 0.939 58.829 58.100 -0.350 0.000 1.147 36 Y CB -0.076 38.085 38.460 -0.498 0.000 0.987 36 Y HN -0.080 nan 8.280 nan 0.000 0.509 37 F N 2.223 121.989 119.950 -0.307 0.000 2.375 37 F HA 0.366 4.893 4.527 -0.000 0.000 0.362 37 F C 0.095 175.716 175.800 -0.299 0.000 1.129 37 F CA -0.314 57.443 58.000 -0.405 0.000 1.154 37 F CB 0.590 39.300 39.000 -0.483 0.000 1.205 37 F HN -0.073 nan 8.300 nan 0.000 0.513 38 Q N 2.020 121.752 119.800 -0.113 0.000 2.310 38 Q HA 0.504 4.844 4.340 -0.000 0.000 0.270 38 Q C 0.367 176.331 176.000 -0.059 0.000 1.025 38 Q CA -0.346 55.410 55.803 -0.078 0.000 0.772 38 Q CB 1.846 30.534 28.738 -0.084 0.000 1.253 38 Q HN 0.954 nan 8.270 nan 0.000 0.450 39 G N 3.689 112.467 108.800 -0.037 0.000 2.212 39 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.255 39 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.255 39 G C -0.589 174.298 174.900 -0.022 0.000 1.062 39 G CA 0.240 45.324 45.100 -0.027 0.000 0.815 39 G HN 0.487 nan 8.290 nan 0.000 0.497 40 L N -0.404 120.808 121.223 -0.018 0.000 2.441 40 L HA 0.367 4.707 4.340 -0.000 0.000 0.270 40 L C 1.452 178.315 176.870 -0.013 0.000 0.973 40 L CA -1.281 53.553 54.840 -0.010 0.000 0.842 40 L CB 1.865 43.930 42.059 0.010 0.000 1.239 40 L HN -0.076 nan 8.230 nan 0.000 0.406 41 V N 1.560 121.469 119.914 -0.007 0.000 2.809 41 V HA -0.104 4.016 4.120 -0.000 0.000 0.256 41 V C 2.265 178.358 176.094 -0.003 0.000 1.080 41 V CA 1.342 63.641 62.300 -0.001 0.000 1.102 41 V CB -0.694 31.129 31.823 -0.000 0.000 0.705 41 V HN 0.734 nan 8.190 nan 0.000 0.475 42 R N 0.279 120.771 120.500 -0.013 0.000 2.237 42 R HA -0.043 4.297 4.340 -0.000 0.000 0.219 42 R C 2.364 178.641 176.300 -0.039 0.000 1.080 42 R CA 1.058 57.146 56.100 -0.021 0.000 0.995 42 R CB -0.400 29.887 30.300 -0.021 0.000 0.875 42 R HN 0.567 nan 8.270 nan 0.000 0.462 43 A N 1.106 123.890 122.820 -0.060 0.000 1.851 43 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 43 A C 2.268 179.979 177.584 0.210 0.000 1.195 43 A CA 1.949 53.931 52.037 -0.091 0.000 0.622 43 A CB -0.843 18.013 19.000 -0.240 0.000 0.831 43 A HN 0.244 nan 8.150 nan 0.000 0.444 44 V N -2.548 117.460 119.914 0.157 0.000 2.867 44 V HA 0.043 4.162 4.120 -0.000 0.000 0.260 44 V C 2.323 178.462 176.094 0.074 0.000 1.099 44 V CA 1.702 64.095 62.300 0.156 0.000 1.122 44 V CB -1.412 30.474 31.823 0.105 0.000 0.708 44 V HN 0.547 nan 8.190 nan 0.000 0.490 45 A N 0.661 123.510 122.820 0.048 0.000 1.970 45 A HA 0.296 4.616 4.320 -0.000 0.000 0.216 45 A C 2.443 180.041 177.584 0.022 0.000 1.170 45 A CA 1.536 53.588 52.037 0.024 0.000 0.645 45 A CB -0.798 18.203 19.000 0.001 0.000 0.816 45 A HN 0.900 nan 8.150 nan 0.000 0.447 46 A N -0.674 122.149 122.820 0.005 0.000 2.019 46 A HA 0.054 4.374 4.320 -0.000 0.000 0.219 46 A C 1.573 179.123 177.584 -0.057 0.000 1.164 46 A CA 1.265 53.288 52.037 -0.024 0.000 0.644 46 A CB -0.358 18.607 19.000 -0.058 0.000 0.805 46 A HN 0.367 nan 8.150 nan 0.000 0.449 47 L N -0.274 120.894 121.223 -0.092 0.000 2.627 47 L HA 0.104 4.444 4.340 -0.000 0.000 0.233 47 L C 1.825 178.666 176.870 -0.048 0.000 1.144 47 L CA 0.990 55.746 54.840 -0.140 0.000 0.892 47 L CB -0.641 41.298 42.059 -0.200 0.000 1.039 47 L HN 0.428 nan 8.230 nan 0.000 0.442 48 E N 0.862 121.086 120.200 0.040 0.000 2.118 48 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 48 E C -0.609 176.024 176.600 0.055 0.000 0.992 48 E CA 1.501 57.972 56.400 0.118 0.000 0.804 48 E CB -0.807 29.044 29.700 0.252 0.000 0.741 48 E HN 0.262 nan 8.360 nan 0.000 0.458 49 P HA -0.141 nan 4.420 nan 0.000 0.218 49 P C 1.040 178.197 177.300 -0.237 0.000 1.148 49 P CA 1.192 64.095 63.100 -0.329 0.000 0.822 49 P CB -0.044 31.490 31.700 -0.277 0.000 0.784 50 L N -1.330 119.792 121.223 -0.168 0.000 2.156 50 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 50 L C 2.466 179.287 176.870 -0.082 0.000 1.095 50 L CA 1.237 55.984 54.840 -0.155 0.000 0.770 50 L CB -0.600 41.371 42.059 -0.147 0.000 0.914 50 L HN -0.104 nan 8.230 nan 0.000 0.439 51 R N 0.147 120.616 120.500 -0.052 0.000 2.193 51 R HA 0.021 4.361 4.340 -0.000 0.000 0.213 51 R C 2.356 178.647 176.300 -0.015 0.000 1.055 51 R CA 0.914 57.005 56.100 -0.015 0.000 0.995 51 R CB -0.249 30.055 30.300 0.007 0.000 0.893 51 R HN 0.296 nan 8.270 nan 0.000 0.459 52 A N 1.025 123.817 122.820 -0.048 0.000 1.970 52 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 52 A C 2.152 179.718 177.584 -0.030 0.000 1.170 52 A CA 1.216 53.218 52.037 -0.058 0.000 0.645 52 A CB -0.181 18.726 19.000 -0.156 0.000 0.816 52 A HN 0.225 nan 8.150 nan 0.000 0.447 53 V N -3.927 115.984 119.914 -0.005 0.000 3.541 53 V HA 0.122 4.242 4.120 -0.000 0.000 0.267 53 V C -0.007 176.163 176.094 0.127 0.000 1.213 53 V CA 0.698 63.079 62.300 0.135 0.000 1.149 53 V CB -0.635 31.238 31.823 0.085 0.000 0.822 53 V HN 0.491 nan 8.190 nan 0.000 0.462 54 D N 0.581 121.014 120.400 0.054 0.000 2.873 54 D HA -0.152 4.488 4.640 -0.000 0.000 0.228 54 D C 0.444 176.789 176.300 0.075 0.000 1.122 54 D CA 1.149 55.182 54.000 0.056 0.000 0.758 54 D CB -1.511 39.325 40.800 0.060 0.000 1.094 54 D HN 0.990 nan 8.370 nan 0.000 0.434 55 A N 0.290 123.154 122.820 0.072 0.000 3.365 55 A HA 0.451 4.771 4.320 -0.000 0.000 0.258 55 A C 1.063 178.722 177.584 0.126 0.000 0.964 55 A CA -0.420 51.700 52.037 0.139 0.000 0.988 55 A CB 0.238 19.417 19.000 0.299 0.000 1.193 55 A HN 0.205 nan 8.150 nan 0.000 0.508 56 L N 0.871 122.130 121.223 0.060 0.000 1.937 56 L HA 0.058 4.398 4.340 -0.000 0.000 0.213 56 L C 1.631 178.535 176.870 0.057 0.000 1.077 56 L CA 1.864 56.724 54.840 0.033 0.000 0.758 56 L CB -0.092 41.977 42.059 0.017 0.000 0.888 56 L HN 0.528 nan 8.230 nan 0.000 0.433 57 G N -0.437 108.387 108.800 0.041 0.000 2.915 57 G HA2 0.271 4.231 3.960 -0.000 0.000 0.298 57 G HA3 0.271 4.231 3.960 -0.000 0.000 0.298 57 G C 0.471 175.368 174.900 -0.004 0.000 0.837 57 G CA -0.194 44.919 45.100 0.023 0.000 1.752 57 G HN 0.461 nan 8.290 nan 0.000 0.526 58 R N 1.294 121.789 120.500 -0.008 0.000 2.402 58 R HA 0.127 4.467 4.340 -0.000 0.000 0.248 58 R C -1.178 174.793 176.300 -0.548 0.000 0.657 58 R CA -0.201 55.764 56.100 -0.225 0.000 0.883 58 R CB 0.321 30.481 30.300 -0.235 0.000 1.556 58 R HN 0.343 nan 8.270 nan 0.000 0.499 59 F N 0.625 120.519 119.950 -0.094 0.000 2.588 59 F HA 0.360 4.887 4.527 -0.000 0.000 0.318 59 F C -0.727 175.031 175.800 -0.070 0.000 1.155 59 F CA -0.975 56.956 58.000 -0.113 0.000 0.967 59 F CB 1.778 40.667 39.000 -0.184 0.000 1.236 59 F HN -0.194 nan 8.300 nan 0.000 0.455 60 D N 3.142 123.606 120.400 0.106 0.000 2.316 60 D HA 0.482 5.122 4.640 -0.000 0.000 0.245 60 D C -0.190 176.192 176.300 0.136 0.000 1.171 60 D CA 0.144 54.201 54.000 0.095 0.000 0.856 60 D CB 1.688 42.526 40.800 0.062 0.000 1.090 60 D HN 0.561 nan 8.370 nan 0.000 0.476 61 A N 2.868 125.762 122.820 0.123 0.000 2.295 61 A HA 0.538 4.858 4.320 -0.000 0.000 0.318 61 A C -1.162 176.573 177.584 0.251 0.000 1.134 61 A CA -0.597 51.524 52.037 0.140 0.000 0.827 61 A CB 0.876 19.899 19.000 0.040 0.000 1.136 61 A HN 0.546 nan 8.150 nan 0.000 0.493 62 Y N 1.703 122.093 120.300 0.149 0.000 2.301 62 Y HA 0.587 5.137 4.550 -0.000 0.000 0.325 62 Y C -1.862 174.213 175.900 0.292 0.000 1.103 62 Y CA -1.001 57.212 58.100 0.188 0.000 1.182 62 Y CB 0.651 39.210 38.460 0.165 0.000 1.139 62 Y HN 0.496 nan 8.280 nan 0.000 0.443 63 I N 4.276 124.708 120.570 -0.230 0.000 2.530 63 I HA 0.471 4.641 4.170 -0.000 0.000 0.297 63 I C -0.159 175.791 176.117 -0.277 0.000 1.011 63 I CA -0.438 60.744 61.300 -0.197 0.000 1.107 63 I CB 2.474 40.443 38.000 -0.051 0.000 1.285 63 I HN 0.606 nan 8.210 nan 0.000 0.436 64 T N 5.096 119.565 114.554 -0.141 0.000 3.149 64 T HA 0.335 4.685 4.350 -0.000 0.000 0.373 64 T C -0.501 174.197 174.700 -0.004 0.000 1.364 64 T CA -0.305 61.758 62.100 -0.061 0.000 1.110 64 T CB 0.426 69.329 68.868 0.059 0.000 1.127 64 T HN 0.325 nan 8.240 nan 0.000 0.576 65 V N 4.034 123.945 119.914 -0.005 0.000 2.394 65 V HA 0.812 4.932 4.120 -0.000 0.000 0.282 65 V C -0.347 175.765 176.094 0.030 0.000 1.031 65 V CA -0.457 61.862 62.300 0.031 0.000 0.881 65 V CB 1.306 33.179 31.823 0.084 0.000 0.982 65 V HN 0.659 nan 8.190 nan 0.000 0.451 66 R N 4.256 124.780 120.500 0.040 0.000 2.836 66 R HA 0.840 5.180 4.340 -0.000 0.000 0.269 66 R C 0.079 176.406 176.300 0.045 0.000 1.010 66 R CA 0.574 56.696 56.100 0.037 0.000 0.930 66 R CB 1.710 32.030 30.300 0.033 0.000 1.218 66 R HN 1.543 nan 8.270 nan 0.000 0.473 67 G N 0.500 109.326 108.800 0.043 0.000 2.804 67 G HA2 0.266 4.226 3.960 -0.000 0.000 0.230 67 G HA3 0.266 4.226 3.960 -0.000 0.000 0.230 67 G C 0.412 175.342 174.900 0.050 0.000 1.386 67 G CA -0.101 45.024 45.100 0.042 0.000 0.875 67 G HN 1.620 nan 8.290 nan 0.000 0.557 68 G N -1.563 107.263 108.800 0.044 0.000 2.749 68 G HA2 0.440 4.400 3.960 -0.000 0.000 0.242 68 G HA3 0.440 4.400 3.960 -0.000 0.000 0.242 68 G C 1.154 176.086 174.900 0.052 0.000 1.364 68 G CA 0.824 45.951 45.100 0.046 0.000 0.888 68 G HN 2.568 nan 8.290 nan 0.000 0.566 69 G N -1.442 107.389 108.800 0.053 0.000 2.537 69 G HA2 0.572 4.532 3.960 -0.000 0.000 0.297 69 G HA3 0.572 4.532 3.960 -0.000 0.000 0.297 69 G C 0.932 175.879 174.900 0.078 0.000 1.310 69 G CA 0.713 45.844 45.100 0.053 0.000 1.027 69 G HN 1.004 nan 8.290 nan 0.000 0.505 70 K N -0.388 120.050 120.400 0.063 0.000 2.026 70 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 70 K C 2.573 179.260 176.600 0.146 0.000 1.048 70 K CA 2.246 58.581 56.287 0.079 0.000 0.929 70 K CB -0.531 31.969 32.500 -0.000 0.000 0.713 70 K HN 0.349 nan 8.250 nan 0.000 0.439 71 S N -0.971 114.787 115.700 0.096 0.000 2.395 71 S HA 0.026 4.496 4.470 -0.000 0.000 0.225 71 S C 1.983 176.633 174.600 0.084 0.000 1.027 71 S CA 0.986 59.240 58.200 0.090 0.000 0.965 71 S CB -0.637 62.591 63.200 0.046 0.000 0.812 71 S HN 0.535 nan 8.310 nan 0.000 0.482 72 G N 0.835 109.679 108.800 0.073 0.000 2.450 72 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 72 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 72 G C 1.423 176.372 174.900 0.082 0.000 1.130 72 G CA 0.758 45.895 45.100 0.061 0.000 0.760 72 G HN 0.605 nan 8.290 nan 0.000 0.557 73 Q N -0.227 119.652 119.800 0.132 0.000 2.079 73 Q HA -0.007 4.333 4.340 -0.000 0.000 0.200 73 Q C 2.625 178.728 176.000 0.170 0.000 0.974 73 Q CA 1.012 56.921 55.803 0.177 0.000 0.840 73 Q CB -0.210 28.698 28.738 0.284 0.000 0.898 73 Q HN 0.566 nan 8.270 nan 0.000 0.430 74 I N 1.167 121.833 120.570 0.160 0.000 2.226 74 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 74 I C 1.666 177.793 176.117 0.016 0.000 1.100 74 I CA 1.075 62.400 61.300 0.042 0.000 1.374 74 I CB -0.400 37.587 38.000 -0.021 0.000 1.057 74 I HN 0.146 nan 8.210 nan 0.000 0.413 75 D N 1.127 121.541 120.400 0.023 0.000 2.219 75 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 75 D C 2.252 178.558 176.300 0.010 0.000 0.970 75 D CA 1.418 55.421 54.000 0.005 0.000 0.851 75 D CB 0.074 40.874 40.800 -0.000 0.000 0.943 75 D HN 0.369 nan 8.370 nan 0.000 0.488 76 A N 0.811 123.646 122.820 0.026 0.000 1.930 76 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 76 A C 2.316 179.900 177.584 -0.000 0.000 1.175 76 A CA 0.634 52.681 52.037 0.016 0.000 0.627 76 A CB -0.508 18.511 19.000 0.033 0.000 0.815 76 A HN 0.164 nan 8.150 nan 0.000 0.443 77 I N -0.487 120.092 120.570 0.016 0.000 2.315 77 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 77 I C 2.500 178.601 176.117 -0.027 0.000 1.117 77 I CA 1.666 62.961 61.300 -0.008 0.000 1.404 77 I CB -0.272 37.739 38.000 0.020 0.000 1.071 77 I HN 0.393 nan 8.210 nan 0.000 0.419 78 K N 1.305 121.703 120.400 -0.004 0.000 2.032 78 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 78 K C 2.232 178.877 176.600 0.074 0.000 1.048 78 K CA 1.447 57.755 56.287 0.036 0.000 0.927 78 K CB -0.075 32.443 32.500 0.030 0.000 0.712 78 K HN 0.242 nan 8.250 nan 0.000 0.441 79 L N 0.592 121.838 121.223 0.039 0.000 2.240 79 L HA 0.014 4.354 4.340 -0.000 0.000 0.211 79 L C 2.060 178.917 176.870 -0.022 0.000 1.106 79 L CA 1.817 56.681 54.840 0.040 0.000 0.793 79 L CB -1.153 40.917 42.059 0.018 0.000 0.927 79 L HN 0.406 nan 8.230 nan 0.000 0.446 80 G N 0.602 109.363 108.800 -0.066 0.000 2.404 80 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 80 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 80 G C 1.621 176.419 174.900 -0.169 0.000 1.174 80 G CA 0.866 45.877 45.100 -0.148 0.000 0.780 80 G HN 0.413 nan 8.290 nan 0.000 0.537 81 I N 1.443 121.934 120.570 -0.132 0.000 2.361 81 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 81 I C 3.262 179.287 176.117 -0.153 0.000 1.133 81 I CA 0.813 62.019 61.300 -0.156 0.000 1.413 81 I CB -0.228 37.679 38.000 -0.155 0.000 1.073 81 I HN 0.247 nan 8.210 nan 0.000 0.424 82 A N 1.161 123.918 122.820 -0.106 0.000 1.858 82 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 82 A C 2.414 179.949 177.584 -0.082 0.000 1.190 82 A CA 1.482 53.455 52.037 -0.107 0.000 0.617 82 A CB -0.594 18.398 19.000 -0.013 0.000 0.827 82 A HN 0.301 nan 8.150 nan 0.000 0.443 83 R N -0.571 119.887 120.500 -0.070 0.000 2.152 83 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 83 R C 2.386 178.657 176.300 -0.049 0.000 1.117 83 R CA 0.985 57.050 56.100 -0.057 0.000 0.981 83 R CB -0.411 29.842 30.300 -0.079 0.000 0.870 83 R HN 0.552 nan 8.270 nan 0.000 0.451 84 A N 1.622 124.390 122.820 -0.087 0.000 1.841 84 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 84 A C 2.117 179.764 177.584 0.106 0.000 1.195 84 A CA 1.349 53.374 52.037 -0.020 0.000 0.611 84 A CB -0.423 18.518 19.000 -0.097 0.000 0.835 84 A HN 0.278 nan 8.150 nan 0.000 0.443 85 L N -1.958 119.244 121.223 -0.036 0.000 2.291 85 L HA 0.130 4.470 4.340 -0.000 0.000 0.214 85 L C 1.962 178.843 176.870 0.017 0.000 1.120 85 L CA 1.298 56.100 54.840 -0.065 0.000 0.799 85 L CB -1.048 40.813 42.059 -0.330 0.000 0.925 85 L HN 0.068 nan 8.230 nan 0.000 0.446 86 V N -0.504 119.418 119.914 0.014 0.000 2.951 86 V HA -0.127 3.993 4.120 -0.000 0.000 0.255 86 V C 2.597 178.721 176.094 0.049 0.000 1.088 86 V CA 1.366 63.687 62.300 0.035 0.000 1.109 86 V CB 0.052 31.884 31.823 0.015 0.000 0.724 86 V HN 0.753 nan 8.190 nan 0.000 0.471 87 Q N -0.605 119.239 119.800 0.074 0.000 2.061 87 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 87 Q C 1.265 177.243 176.000 -0.037 0.000 0.984 87 Q CA 2.205 58.033 55.803 0.042 0.000 0.846 87 Q CB -0.118 28.689 28.738 0.115 0.000 0.902 87 Q HN 0.763 nan 8.270 nan 0.000 0.421 88 Y N 0.172 120.412 120.300 -0.100 0.000 2.532 88 Y HA 0.272 4.822 4.550 -0.000 0.000 0.283 88 Y C -0.578 175.300 175.900 -0.038 0.000 1.181 88 Y CA -0.212 57.792 58.100 -0.160 0.000 1.256 88 Y CB 0.694 38.845 38.460 -0.516 0.000 1.112 88 Y HN 0.008 nan 8.280 nan 0.000 0.521 89 N N -0.359 118.392 118.700 0.086 0.000 2.599 89 N HA 0.174 4.914 4.740 -0.000 0.000 0.283 89 N C -2.607 172.977 175.510 0.124 0.000 1.160 89 N CA -1.095 52.014 53.050 0.098 0.000 0.869 89 N CB 2.184 40.649 38.487 -0.037 0.000 1.448 89 N HN -0.087 nan 8.380 nan 0.000 0.535 90 P HA 0.107 nan 4.420 nan 0.000 0.222 90 P C 0.534 177.890 177.300 0.094 0.000 1.157 90 P CA 0.627 63.770 63.100 0.072 0.000 0.816 90 P CB 0.805 32.528 31.700 0.040 0.000 0.813 91 D N -1.481 119.005 120.400 0.143 0.000 2.234 91 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 91 D C 1.204 177.524 176.300 0.034 0.000 0.962 91 D CA 1.073 55.120 54.000 0.079 0.000 0.855 91 D CB -0.401 40.436 40.800 0.063 0.000 0.951 91 D HN 0.217 nan 8.370 nan 0.000 0.500 92 Y N 0.576 120.870 120.300 -0.011 0.000 2.578 92 Y HA 0.071 4.621 4.550 -0.000 0.000 0.297 92 Y C 2.288 178.157 175.900 -0.052 0.000 1.176 92 Y CA 0.239 58.317 58.100 -0.037 0.000 1.315 92 Y CB -0.045 38.388 38.460 -0.044 0.000 1.031 92 Y HN -0.142 nan 8.280 nan 0.000 0.524 93 R N 0.003 120.557 120.500 0.090 0.000 2.210 93 R HA 0.105 4.445 4.340 -0.000 0.000 0.203 93 R C 1.927 178.235 176.300 0.014 0.000 1.010 93 R CA 0.740 56.863 56.100 0.040 0.000 1.008 93 R CB -0.054 30.268 30.300 0.038 0.000 0.923 93 R HN 0.174 nan 8.270 nan 0.000 0.469 94 A N 1.019 123.837 122.820 -0.003 0.000 2.235 94 A HA -0.048 4.272 4.320 -0.000 0.000 0.208 94 A C 1.037 178.600 177.584 -0.035 0.000 1.172 94 A CA 0.809 52.835 52.037 -0.019 0.000 0.786 94 A CB 0.011 18.994 19.000 -0.027 0.000 0.804 94 A HN 0.407 nan 8.150 nan 0.000 0.479 95 K N -2.879 117.493 120.400 -0.047 0.000 2.585 95 K HA 0.329 4.649 4.320 -0.000 0.000 0.210 95 K C 0.611 177.189 176.600 -0.037 0.000 1.294 95 K CA 0.070 56.324 56.287 -0.055 0.000 1.025 95 K CB -0.398 32.032 32.500 -0.117 0.000 1.076 95 K HN 0.074 nan 8.250 nan 0.000 0.613 96 L N 0.534 121.736 121.223 -0.036 0.000 2.408 96 L HA 0.385 4.725 4.340 -0.000 0.000 0.215 96 L C 1.942 178.875 176.870 0.105 0.000 1.081 96 L CA 1.143 55.939 54.840 -0.072 0.000 0.840 96 L CB 0.207 42.163 42.059 -0.172 0.000 1.002 96 L HN 0.120 nan 8.230 nan 0.000 0.468 97 K N 0.491 120.938 120.400 0.078 0.000 2.031 97 K HA 0.036 4.356 4.320 -0.000 0.000 0.205 97 K C -0.712 175.945 176.600 0.096 0.000 1.049 97 K CA 1.408 57.753 56.287 0.096 0.000 0.939 97 K CB -1.330 31.202 32.500 0.052 0.000 0.717 97 K HN 0.132 nan 8.250 nan 0.000 0.438 98 P HA -0.132 nan 4.420 nan 0.000 0.220 98 P C 0.929 178.275 177.300 0.076 0.000 1.148 98 P CA 0.745 63.877 63.100 0.053 0.000 0.803 98 P CB 0.108 31.827 31.700 0.031 0.000 0.782 99 L N -1.401 119.906 121.223 0.141 0.000 2.610 99 L HA 0.177 4.517 4.340 -0.000 0.000 0.232 99 L C 0.553 177.517 176.870 0.156 0.000 1.149 99 L CA 1.084 56.043 54.840 0.199 0.000 0.872 99 L CB -1.650 40.619 42.059 0.350 0.000 0.992 99 L HN 0.143 nan 8.230 nan 0.000 0.447 100 G N -0.165 108.723 108.800 0.146 0.000 2.883 100 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 100 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 100 G C -0.138 174.679 174.900 -0.138 0.000 0.908 100 G CA 0.172 45.276 45.100 0.008 0.000 0.978 100 G HN 0.354 nan 8.290 nan 0.000 0.365 101 F N 0.410 120.351 119.950 -0.015 0.000 2.637 101 F HA 0.267 4.794 4.527 -0.000 0.000 0.342 101 F C 1.554 177.341 175.800 -0.021 0.000 0.822 101 F CA -0.285 57.702 58.000 -0.020 0.000 1.046 101 F CB 0.190 39.176 39.000 -0.022 0.000 0.921 101 F HN 0.326 nan 8.300 nan 0.000 0.649 102 L N 2.497 123.818 121.223 0.163 0.000 2.395 102 L HA 0.367 4.707 4.340 -0.000 0.000 0.268 102 L C -0.864 176.031 176.870 0.041 0.000 1.223 102 L CA 0.422 55.312 54.840 0.084 0.000 1.093 102 L CB -0.629 41.470 42.059 0.067 0.000 1.349 102 L HN 0.052 nan 8.230 nan 0.000 0.427 103 T N 0.261 114.830 114.554 0.024 0.000 3.435 103 T HA 0.154 4.504 4.350 -0.000 0.000 0.344 103 T C 0.657 175.356 174.700 -0.002 0.000 1.211 103 T CA -0.753 61.350 62.100 0.005 0.000 1.104 103 T CB 2.276 71.139 68.868 -0.008 0.000 1.196 103 T HN 0.291 nan 8.240 nan 0.000 0.471 104 R N 1.439 121.939 120.500 -0.000 0.000 2.293 104 R HA -0.044 4.296 4.340 -0.000 0.000 0.219 104 R C -0.060 176.236 176.300 -0.006 0.000 1.091 104 R CA 0.711 56.810 56.100 -0.001 0.000 1.004 104 R CB -0.431 29.870 30.300 0.002 0.000 0.865 104 R HN 0.873 nan 8.270 nan 0.000 0.469 105 D N -1.427 118.966 120.400 -0.012 0.000 3.729 105 D HA -0.176 4.464 4.640 -0.000 0.000 0.242 105 D C 0.542 176.836 176.300 -0.010 0.000 1.091 105 D CA 0.748 54.738 54.000 -0.016 0.000 1.096 105 D CB -0.739 40.048 40.800 -0.022 0.000 0.901 105 D HN 0.262 nan 8.370 nan 0.000 0.416 106 A N 3.997 126.812 122.820 -0.008 0.000 2.131 106 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 106 A C 1.262 178.843 177.584 -0.004 0.000 1.158 106 A CA 1.083 53.117 52.037 -0.004 0.000 0.665 106 A CB -0.092 18.905 19.000 -0.004 0.000 0.795 106 A HN 0.558 nan 8.150 nan 0.000 0.460 107 R N 0.163 120.658 120.500 -0.008 0.000 2.507 107 R HA 0.250 4.590 4.340 -0.000 0.000 0.341 107 R C -0.509 175.790 176.300 -0.003 0.000 0.960 107 R CA 0.548 56.644 56.100 -0.007 0.000 1.032 107 R CB -0.278 30.016 30.300 -0.011 0.000 0.933 107 R HN 0.361 nan 8.270 nan 0.000 0.418 108 V N -0.454 119.460 119.914 -0.000 0.000 3.087 108 V HA 0.471 4.591 4.120 -0.000 0.000 0.306 108 V C 0.218 176.315 176.094 0.004 0.000 1.187 108 V CA -1.435 60.867 62.300 0.003 0.000 0.999 108 V CB 1.740 33.566 31.823 0.005 0.000 1.049 108 V HN 0.417 nan 8.190 nan 0.000 0.431 109 V N 0.726 120.644 119.914 0.007 0.000 2.673 109 V HA 0.470 4.590 4.120 -0.000 0.000 0.303 109 V C 0.275 176.373 176.094 0.008 0.000 1.046 109 V CA 0.347 62.652 62.300 0.007 0.000 1.126 109 V CB 0.169 31.998 31.823 0.010 0.000 0.934 109 V HN 1.308 nan 8.190 nan 0.000 0.487 110 E N 4.442 124.646 120.200 0.006 0.000 2.232 110 E HA 0.449 4.799 4.350 -0.000 0.000 0.265 110 E C -0.043 176.562 176.600 0.009 0.000 1.001 110 E CA -1.190 55.213 56.400 0.006 0.000 0.870 110 E CB 1.382 31.083 29.700 0.001 0.000 1.175 110 E HN 0.786 nan 8.360 nan 0.000 0.407 111 R N 1.764 122.270 120.500 0.010 0.000 2.522 111 R HA -0.011 4.329 4.340 -0.000 0.000 0.284 111 R C -0.037 176.270 176.300 0.012 0.000 1.032 111 R CA -0.352 55.757 56.100 0.016 0.000 1.049 111 R CB 0.679 30.992 30.300 0.021 0.000 0.956 111 R HN 0.493 nan 8.270 nan 0.000 0.422 112 K N 5.255 125.666 120.400 0.019 0.000 2.382 112 K HA 0.006 4.326 4.320 -0.000 0.000 0.286 112 K C -0.671 175.938 176.600 0.014 0.000 1.062 112 K CA 0.072 56.370 56.287 0.018 0.000 1.000 112 K CB 0.456 32.974 32.500 0.030 0.000 0.954 112 K HN 0.449 nan 8.250 nan 0.000 0.470 113 K N 4.050 124.436 120.400 -0.025 0.000 2.319 113 K HA -0.012 4.308 4.320 -0.000 0.000 0.265 113 K C 0.355 176.915 176.600 -0.068 0.000 1.000 113 K CA -0.161 56.076 56.287 -0.084 0.000 0.943 113 K CB -0.052 32.339 32.500 -0.182 0.000 0.950 113 K HN 0.463 nan 8.250 nan 0.000 0.485 114 Y N -1.830 118.458 120.300 -0.021 0.000 2.314 114 Y HA 0.364 4.914 4.550 -0.000 0.000 0.334 114 Y C 1.361 177.235 175.900 -0.044 0.000 1.266 114 Y CA -0.128 57.951 58.100 -0.035 0.000 1.391 114 Y CB 0.396 38.841 38.460 -0.025 0.000 1.306 114 Y HN 0.841 nan 8.280 nan 0.000 0.558 115 G N 0.875 109.738 108.800 0.106 0.000 2.396 115 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.242 115 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.242 115 G C 0.619 175.460 174.900 -0.098 0.000 1.069 115 G CA 0.583 45.687 45.100 0.008 0.000 0.633 115 G HN 0.610 nan 8.290 nan 0.000 0.517 116 K N -0.773 119.553 120.400 -0.123 0.000 2.761 116 K HA 0.609 4.929 4.320 -0.000 0.000 0.286 116 K C 1.009 177.496 176.600 -0.190 0.000 1.019 116 K CA -0.309 55.913 56.287 -0.109 0.000 1.070 116 K CB -0.005 32.456 32.500 -0.065 0.000 1.387 116 K HN 0.273 nan 8.250 nan 0.000 0.509 117 H N -0.154 118.918 119.070 0.003 0.000 3.091 117 H HA 0.273 4.829 4.556 -0.000 0.000 0.249 117 H C -0.169 175.163 175.328 0.007 0.000 0.985 117 H CA 0.346 56.400 56.048 0.010 0.000 1.177 117 H CB 1.101 30.869 29.762 0.010 0.000 1.456 117 H HN 0.296 nan 8.280 nan 0.000 0.467 118 K N 0.167 120.636 120.400 0.114 0.000 3.439 118 K HA 0.391 4.711 4.320 -0.000 0.000 0.170 118 K C 0.224 176.843 176.600 0.030 0.000 1.035 118 K CA 0.481 56.807 56.287 0.065 0.000 0.794 118 K CB 1.801 34.337 32.500 0.060 0.000 0.795 118 K HN 0.156 nan 8.250 nan 0.000 0.519 119 A N 0.519 123.346 122.820 0.011 0.000 4.159 119 A HA -0.336 3.984 4.320 -0.000 0.000 0.263 119 A C 1.362 178.934 177.584 -0.020 0.000 0.889 119 A CA 2.292 54.322 52.037 -0.011 0.000 1.227 119 A CB -0.974 18.025 19.000 -0.003 0.000 1.051 119 A HN 0.560 nan 8.150 nan 0.000 0.820 120 R N -3.091 117.407 120.500 -0.004 0.000 4.109 120 R HA 0.142 4.482 4.340 -0.000 0.000 0.101 120 R C 0.701 177.007 176.300 0.010 0.000 0.690 120 R CA -0.158 55.938 56.100 -0.007 0.000 1.473 120 R CB 0.004 30.300 30.300 -0.006 0.000 1.608 120 R HN 0.308 nan 8.270 nan 0.000 0.431 121 R N 3.026 123.544 120.500 0.030 0.000 2.513 121 R HA 0.135 4.475 4.340 -0.000 0.000 0.333 121 R C -1.021 175.334 176.300 0.091 0.000 0.925 121 R CA 0.436 56.566 56.100 0.050 0.000 1.072 121 R CB 0.056 30.385 30.300 0.049 0.000 0.914 121 R HN 0.243 nan 8.270 nan 0.000 0.408 122 A N 7.672 130.539 122.820 0.079 0.000 2.304 122 A HA 0.563 4.883 4.320 -0.000 0.000 0.301 122 A C -2.031 175.654 177.584 0.169 0.000 1.132 122 A CA -1.527 50.573 52.037 0.105 0.000 0.819 122 A CB 0.397 19.433 19.000 0.061 0.000 1.094 122 A HN 0.648 nan 8.150 nan 0.000 0.492 123 P HA -0.013 nan 4.420 nan 0.000 0.269 123 P C -0.615 176.771 177.300 0.143 0.000 1.217 123 P CA -0.028 63.222 63.100 0.250 0.000 0.783 123 P CB 0.313 32.166 31.700 0.255 0.000 0.898 124 Q N 0.882 120.741 119.800 0.098 0.000 2.264 124 Q HA -0.070 4.270 4.340 -0.000 0.000 0.296 124 Q C -0.116 175.947 176.000 0.106 0.000 1.103 124 Q CA 0.541 56.396 55.803 0.088 0.000 0.967 124 Q CB -0.273 28.493 28.738 0.047 0.000 1.090 124 Q HN 0.429 nan 8.270 nan 0.000 0.379 125 Y N 2.819 123.132 120.300 0.021 0.000 2.578 125 Y HA 0.044 4.594 4.550 -0.000 0.000 0.339 125 Y C 0.054 175.962 175.900 0.013 0.000 1.231 125 Y CA 0.700 58.810 58.100 0.016 0.000 1.461 125 Y CB 0.608 39.075 38.460 0.012 0.000 1.323 125 Y HN 0.661 nan 8.280 nan 0.000 0.590 126 S N 4.283 119.507 115.700 -0.794 0.000 2.615 126 S HA 0.405 4.875 4.470 -0.000 0.000 0.269 126 S C -0.612 173.619 174.600 -0.615 0.000 1.161 126 S CA -0.662 57.235 58.200 -0.505 0.000 0.817 126 S CB 2.091 65.159 63.200 -0.220 0.000 1.131 126 S HN 0.771 nan 8.310 nan 0.000 0.467 127 K N -0.354 119.869 120.400 -0.295 0.000 2.611 127 K HA 0.203 4.523 4.320 -0.000 0.000 0.209 127 K C -0.086 176.457 176.600 -0.096 0.000 1.658 127 K CA -0.258 55.915 56.287 -0.189 0.000 1.080 127 K CB 0.219 32.653 32.500 -0.109 0.000 1.430 127 K HN 0.544 nan 8.250 nan 0.000 0.596 128 R N 0.000 120.453 120.500 -0.079 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.072 56.100 -0.046 0.000 0.921 128 R CB 0.000 30.278 30.300 -0.036 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535