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 3pyn_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 0.000 176.430 176.600 -0.283 0.000 1.382 2 E CA 0.000 56.288 56.400 -0.187 0.000 0.976 2 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 3 Q N 0.037 119.747 119.800 -0.150 0.000 2.312 3 Q HA 0.359 4.699 4.340 0.000 0.000 0.236 3 Q C -1.279 174.659 176.000 -0.104 0.000 0.965 3 Q CA -0.235 55.592 55.803 0.040 0.000 0.894 3 Q CB 0.886 29.732 28.738 0.180 0.000 1.225 3 Q HN 0.179 nan 8.270 nan 0.000 0.478 4 Y N 0.869 121.164 120.300 -0.009 0.000 2.345 4 Y HA 0.281 4.831 4.550 0.000 0.000 0.331 4 Y C -0.936 175.019 175.900 0.092 0.000 0.959 4 Y CA -0.809 57.312 58.100 0.036 0.000 1.204 4 Y CB 0.596 39.015 38.460 -0.068 0.000 1.135 4 Y HN 0.499 nan 8.280 nan 0.000 0.477 5 Y N 1.666 122.027 120.300 0.102 0.000 2.487 5 Y HA 0.873 5.423 4.550 0.000 0.000 0.337 5 Y C 0.011 175.880 175.900 -0.052 0.000 1.076 5 Y CA -0.798 57.277 58.100 -0.041 0.000 1.115 5 Y CB 1.966 40.371 38.460 -0.092 0.000 1.235 5 Y HN 0.665 nan 8.280 nan 0.000 0.468 6 G N 1.811 110.040 108.800 -0.953 0.000 2.703 6 G HA2 0.435 4.395 3.960 0.000 0.000 0.294 6 G HA3 0.435 4.395 3.960 0.000 0.000 0.294 6 G C -1.774 172.652 174.900 -0.789 0.000 1.451 6 G CA -0.925 43.825 45.100 -0.582 0.000 0.869 6 G HN 0.537 nan 8.290 nan 0.000 0.516 7 T N 0.590 114.932 114.554 -0.353 0.000 2.767 7 T HA 0.656 5.006 4.350 0.000 0.000 0.284 7 T C 0.562 175.176 174.700 -0.143 0.000 0.973 7 T CA 0.048 62.015 62.100 -0.220 0.000 0.996 7 T CB 1.556 70.404 68.868 -0.033 0.000 0.927 7 T HN 0.872 nan 8.240 nan 0.000 0.456 8 G N 2.059 110.783 108.800 -0.127 0.000 2.400 8 G HA2 0.746 4.706 3.960 0.000 0.000 0.333 8 G HA3 0.746 4.706 3.960 0.000 0.000 0.333 8 G C -0.954 173.930 174.900 -0.027 0.000 1.143 8 G CA -0.684 44.375 45.100 -0.068 0.000 0.914 8 G HN 0.675 nan 8.290 nan 0.000 0.480 9 R N 0.513 121.007 120.500 -0.009 0.000 2.736 9 R HA 0.515 4.855 4.340 0.000 0.000 0.250 9 R C -1.895 174.410 176.300 0.008 0.000 1.098 9 R CA -0.824 55.279 56.100 0.005 0.000 0.978 9 R CB 1.661 31.965 30.300 0.007 0.000 1.263 9 R HN 0.591 nan 8.270 nan 0.000 0.460 10 R N 3.296 123.805 120.500 0.015 0.000 3.170 10 R HA 0.109 4.449 4.340 0.000 0.000 0.257 10 R C -1.328 174.984 176.300 0.020 0.000 1.139 10 R CA -0.354 55.755 56.100 0.014 0.000 1.158 10 R CB 0.782 31.088 30.300 0.011 0.000 1.269 10 R HN 0.861 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 -0.206 4.114 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 1.326 57.625 56.287 0.019 0.000 0.775 11 K CB -0.802 31.710 32.500 0.021 0.000 1.253 11 K HN 0.903 nan 8.250 nan 0.000 0.486 12 E N -3.243 116.970 120.200 0.022 0.000 2.722 12 E HA -0.272 4.078 4.350 0.000 0.000 0.265 12 E C -0.377 176.242 176.600 0.030 0.000 1.081 12 E CA 0.774 57.188 56.400 0.025 0.000 0.781 12 E CB -0.888 28.826 29.700 0.024 0.000 1.372 12 E HN 0.564 nan 8.360 nan 0.000 0.423 13 A N 1.020 123.860 122.820 0.033 0.000 2.540 13 A HA 0.496 4.816 4.320 0.000 0.000 0.340 13 A C 0.345 177.953 177.584 0.039 0.000 1.424 13 A CA -0.495 51.568 52.037 0.043 0.000 0.940 13 A CB 0.499 19.532 19.000 0.055 0.000 1.149 13 A HN 0.066 nan 8.150 nan 0.000 0.505 14 V N 0.697 120.632 119.914 0.035 0.000 3.133 14 V HA 0.631 4.751 4.120 0.000 0.000 0.305 14 V C 0.743 176.852 176.094 0.025 0.000 1.084 14 V CA 0.368 62.684 62.300 0.028 0.000 1.089 14 V CB 1.323 33.166 31.823 0.033 0.000 1.073 14 V HN 1.237 nan 8.190 nan 0.000 0.477 15 A N 2.901 125.722 122.820 0.001 0.000 2.579 15 A HA 0.500 4.820 4.320 0.000 0.000 0.288 15 A C -0.320 177.208 177.584 -0.093 0.000 1.079 15 A CA -0.801 51.225 52.037 -0.020 0.000 0.889 15 A CB 0.660 19.656 19.000 -0.007 0.000 1.439 15 A HN 0.767 nan 8.150 nan 0.000 0.399 16 R N 0.497 120.955 120.500 -0.070 0.000 2.643 16 R HA 0.423 4.763 4.340 0.000 0.000 0.270 16 R C -0.602 175.461 176.300 -0.396 0.000 1.061 16 R CA -0.102 55.873 56.100 -0.207 0.000 1.107 16 R CB 0.880 31.225 30.300 0.074 0.000 0.999 16 R HN 0.332 nan 8.270 nan 0.000 0.460 17 V N 4.614 124.038 119.914 -0.818 0.000 2.340 17 V HA 0.237 4.357 4.120 0.000 0.000 0.277 17 V C -1.007 174.802 176.094 -0.474 0.000 1.017 17 V CA -0.569 61.412 62.300 -0.531 0.000 0.820 17 V CB 0.484 32.052 31.823 -0.425 0.000 1.028 17 V HN 0.537 nan 8.190 nan 0.000 0.436 18 F N 5.080 125.089 119.950 0.098 0.000 2.350 18 F HA 0.549 5.076 4.527 0.000 0.000 0.365 18 F C 0.051 175.984 175.800 0.221 0.000 1.122 18 F CA -0.346 57.825 58.000 0.285 0.000 1.139 18 F CB 0.957 40.236 39.000 0.464 0.000 1.220 18 F HN 0.263 nan 8.300 nan 0.000 0.499 19 L N 4.992 126.396 121.223 0.301 0.000 2.329 19 L HA 0.679 5.019 4.340 0.000 0.000 0.279 19 L C -0.761 176.270 176.870 0.268 0.000 1.014 19 L CA -0.783 54.185 54.840 0.213 0.000 0.814 19 L CB 1.401 43.486 42.059 0.043 0.000 1.257 19 L HN 0.603 nan 8.230 nan 0.000 0.424 20 R N 4.631 125.268 120.500 0.228 0.000 2.502 20 R HA 0.395 4.735 4.340 0.000 0.000 0.298 20 R C -2.639 173.744 176.300 0.138 0.000 1.018 20 R CA -1.891 54.326 56.100 0.196 0.000 0.899 20 R CB 1.557 31.937 30.300 0.134 0.000 1.181 20 R HN 0.343 nan 8.270 nan 0.000 0.444 21 P HA 0.026 nan 4.420 nan 0.000 0.262 21 P C 0.044 177.188 177.300 -0.261 0.000 1.182 21 P CA 0.461 63.378 63.100 -0.306 0.000 0.761 21 P CB 1.052 32.580 31.700 -0.287 0.000 0.795 22 G N 2.712 111.302 108.800 -0.350 0.000 3.019 22 G HA2 0.001 3.961 3.960 0.000 0.000 0.125 22 G HA3 0.001 3.961 3.960 0.000 0.000 0.125 22 G C 0.335 175.128 174.900 -0.179 0.000 1.193 22 G CA -0.095 44.887 45.100 -0.196 0.000 1.432 22 G HN 0.445 nan 8.290 nan 0.000 0.687 23 N N -0.544 118.099 118.700 -0.095 0.000 2.518 23 N HA 0.412 5.152 4.740 0.000 0.000 0.230 23 N C 1.307 176.798 175.510 -0.032 0.000 1.022 23 N CA 0.610 53.624 53.050 -0.060 0.000 1.172 23 N CB 0.780 39.251 38.487 -0.028 0.000 1.498 23 N HN 0.757 nan 8.380 nan 0.000 0.602 24 G N 0.025 108.827 108.800 0.005 0.000 4.616 24 G HA2 -0.064 3.896 3.960 0.000 0.000 0.214 24 G HA3 -0.064 3.896 3.960 0.000 0.000 0.214 24 G C -0.403 174.525 174.900 0.046 0.000 0.653 24 G CA -0.521 44.596 45.100 0.028 0.000 0.816 24 G HN 0.065 nan 8.290 nan 0.000 0.601 25 K N 1.772 122.201 120.400 0.049 0.000 2.430 25 K HA 0.369 4.689 4.320 0.000 0.000 0.280 25 K C -0.650 176.005 176.600 0.093 0.000 1.063 25 K CA 0.207 56.537 56.287 0.071 0.000 1.071 25 K CB 0.461 32.995 32.500 0.057 0.000 0.899 25 K HN -0.062 nan 8.250 nan 0.000 0.473 26 V N 4.833 124.821 119.914 0.124 0.000 2.350 26 V HA 0.179 4.299 4.120 0.000 0.000 0.285 26 V C -0.376 175.845 176.094 0.212 0.000 1.014 26 V CA -0.732 61.655 62.300 0.144 0.000 0.831 26 V CB 1.686 33.556 31.823 0.078 0.000 1.000 26 V HN 0.800 nan 8.190 nan 0.000 0.433 27 T N 4.672 119.358 114.554 0.221 0.000 2.794 27 T HA 0.642 4.992 4.350 0.000 0.000 0.280 27 T C -0.447 174.405 174.700 0.252 0.000 0.987 27 T CA -0.363 61.881 62.100 0.240 0.000 0.993 27 T CB 1.622 70.633 68.868 0.238 0.000 0.939 27 T HN 0.332 nan 8.240 nan 0.000 0.449 28 V N 4.710 124.728 119.914 0.174 0.000 2.488 28 V HA 0.337 4.457 4.120 0.000 0.000 0.293 28 V C -0.260 175.800 176.094 -0.056 0.000 1.027 28 V CA -1.115 61.226 62.300 0.070 0.000 0.862 28 V CB 1.242 33.165 31.823 0.167 0.000 1.008 28 V HN 0.972 nan 8.190 nan 0.000 0.428 29 N N 3.713 122.382 118.700 -0.051 0.000 2.740 29 N HA -0.159 4.581 4.740 0.000 0.000 0.248 29 N C 0.553 176.033 175.510 -0.049 0.000 1.062 29 N CA 1.875 54.885 53.050 -0.067 0.000 0.704 29 N CB -0.951 37.426 38.487 -0.184 0.000 0.968 29 N HN 1.716 nan 8.380 nan 0.000 0.547 30 G N -1.045 107.788 108.800 0.055 0.000 2.796 30 G HA2 0.004 3.964 3.960 0.000 0.000 0.226 30 G HA3 0.004 3.964 3.960 0.000 0.000 0.226 30 G C -0.603 174.304 174.900 0.012 0.000 1.381 30 G CA 0.209 45.334 45.100 0.041 0.000 0.867 30 G HN 0.715 nan 8.290 nan 0.000 0.552 31 Q N -1.561 118.254 119.800 0.025 0.000 0.611 31 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 31 Q C -0.309 175.747 176.000 0.094 0.000 1.113 31 Q CA 1.444 57.273 55.803 0.043 0.000 0.197 31 Q CB -0.894 27.853 28.738 0.015 0.000 5.589 31 Q HN 1.114 nan 8.270 nan 0.000 0.297 32 D N -1.117 119.356 120.400 0.123 0.000 2.326 32 D HA 0.385 5.025 4.640 0.000 0.000 0.251 32 D C 0.492 176.956 176.300 0.274 0.000 1.023 32 D CA -0.469 53.642 54.000 0.185 0.000 0.966 32 D CB 0.603 41.495 40.800 0.153 0.000 1.156 32 D HN 0.351 nan 8.370 nan 0.000 0.494 33 F N 2.487 122.564 119.950 0.211 0.000 2.075 33 F HA -0.175 4.352 4.527 0.000 0.000 0.297 33 F C 1.517 177.527 175.800 0.350 0.000 1.113 33 F CA 1.558 59.758 58.000 0.333 0.000 1.218 33 F CB -0.279 38.859 39.000 0.230 0.000 0.984 33 F HN 0.326 nan 8.300 nan 0.000 0.472 34 N N 0.186 118.976 118.700 0.151 0.000 2.520 34 N HA -0.111 4.629 4.740 0.000 0.000 0.185 34 N C 1.534 177.048 175.510 0.005 0.000 1.068 34 N CA 1.067 54.122 53.050 0.008 0.000 0.911 34 N CB -0.274 38.284 38.487 0.118 0.000 0.961 34 N HN 0.471 nan 8.380 nan 0.000 0.446 35 E N -0.515 119.719 120.200 0.057 0.000 2.075 35 E HA -0.058 4.292 4.350 0.000 0.000 0.190 35 E C 1.631 178.238 176.600 0.013 0.000 0.969 35 E CA 0.567 56.993 56.400 0.043 0.000 0.815 35 E CB -0.330 29.414 29.700 0.074 0.000 0.776 35 E HN 0.349 nan 8.360 nan 0.000 0.457 36 Y N -0.045 120.165 120.300 -0.150 0.000 2.163 36 Y HA 0.066 4.616 4.550 0.000 0.000 0.288 36 Y C -0.006 175.599 175.900 -0.491 0.000 1.136 36 Y CA 0.938 58.828 58.100 -0.351 0.000 1.147 36 Y CB -0.083 38.078 38.460 -0.499 0.000 0.987 36 Y HN -0.079 nan 8.280 nan 0.000 0.509 37 F N 2.237 122.004 119.950 -0.305 0.000 2.375 37 F HA 0.363 4.890 4.527 0.000 0.000 0.362 37 F C 0.101 175.722 175.800 -0.299 0.000 1.129 37 F CA -0.304 57.454 58.000 -0.404 0.000 1.154 37 F CB 0.572 39.283 39.000 -0.481 0.000 1.205 37 F HN -0.071 nan 8.300 nan 0.000 0.513 38 Q N 2.029 121.760 119.800 -0.114 0.000 2.310 38 Q HA 0.504 4.844 4.340 0.000 0.000 0.270 38 Q C 0.366 176.331 176.000 -0.059 0.000 1.025 38 Q CA -0.345 55.411 55.803 -0.078 0.000 0.772 38 Q CB 1.839 30.526 28.738 -0.084 0.000 1.253 38 Q HN 0.954 nan 8.270 nan 0.000 0.450 39 G N 3.694 112.471 108.800 -0.037 0.000 2.212 39 G HA2 -0.207 3.753 3.960 0.000 0.000 0.255 39 G HA3 -0.207 3.753 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 0.228 45.311 45.100 -0.027 0.000 0.815 39 G HN 0.488 nan 8.290 nan 0.000 0.497 40 L N -0.388 120.824 121.223 -0.018 0.000 2.441 40 L HA 0.366 4.706 4.340 0.000 0.000 0.270 40 L C 1.456 178.318 176.870 -0.013 0.000 0.973 40 L CA -1.280 53.554 54.840 -0.010 0.000 0.842 40 L CB 1.859 43.924 42.059 0.010 0.000 1.239 40 L HN -0.076 nan 8.230 nan 0.000 0.406 41 V N 1.562 121.471 119.914 -0.007 0.000 2.809 41 V HA -0.107 4.013 4.120 0.000 0.000 0.256 41 V C 2.268 178.361 176.094 -0.003 0.000 1.080 41 V CA 1.351 63.650 62.300 -0.001 0.000 1.102 41 V CB -0.695 31.128 31.823 0.000 0.000 0.705 41 V HN 0.735 nan 8.190 nan 0.000 0.475 42 R N 0.274 120.766 120.500 -0.013 0.000 2.237 42 R HA -0.046 4.294 4.340 0.000 0.000 0.219 42 R C 2.362 178.639 176.300 -0.038 0.000 1.080 42 R CA 1.060 57.147 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 0.568 nan 8.270 nan 0.000 0.462 43 A N 1.099 123.883 122.820 -0.060 0.000 1.851 43 A HA -0.161 4.159 4.320 0.000 0.000 0.216 43 A C 2.268 179.978 177.584 0.210 0.000 1.195 43 A CA 1.936 53.919 52.037 -0.091 0.000 0.622 43 A CB -0.836 18.021 19.000 -0.238 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 0.044 4.164 4.120 0.000 0.000 0.260 44 V C 2.321 178.460 176.094 0.075 0.000 1.099 44 V CA 1.697 64.090 62.300 0.156 0.000 1.122 44 V CB -1.408 30.478 31.823 0.105 0.000 0.708 44 V HN 0.546 nan 8.190 nan 0.000 0.490 45 A N 0.662 123.511 122.820 0.048 0.000 1.970 45 A HA 0.296 4.616 4.320 0.000 0.000 0.216 45 A C 2.443 180.040 177.584 0.023 0.000 1.170 45 A CA 1.536 53.588 52.037 0.025 0.000 0.645 45 A CB -0.796 18.205 19.000 0.002 0.000 0.816 45 A HN 0.900 nan 8.150 nan 0.000 0.447 46 A N -0.677 122.146 122.820 0.005 0.000 2.019 46 A HA 0.056 4.376 4.320 0.000 0.000 0.219 46 A C 1.572 179.122 177.584 -0.057 0.000 1.164 46 A CA 1.260 53.283 52.037 -0.023 0.000 0.644 46 A CB -0.358 18.608 19.000 -0.058 0.000 0.805 46 A HN 0.367 nan 8.150 nan 0.000 0.449 47 L N -0.271 120.897 121.223 -0.091 0.000 2.627 47 L HA 0.104 4.444 4.340 0.000 0.000 0.233 47 L C 1.824 178.665 176.870 -0.048 0.000 1.144 47 L CA 0.987 55.744 54.840 -0.139 0.000 0.892 47 L CB -0.641 41.299 42.059 -0.199 0.000 1.039 47 L HN 0.427 nan 8.230 nan 0.000 0.442 48 E N 0.863 121.087 120.200 0.040 0.000 2.118 48 E HA -0.180 4.170 4.350 0.000 0.000 0.195 48 E C -0.610 176.022 176.600 0.053 0.000 0.992 48 E CA 1.504 57.975 56.400 0.118 0.000 0.804 48 E CB -0.807 29.044 29.700 0.251 0.000 0.741 48 E HN 0.263 nan 8.360 nan 0.000 0.458 49 P HA -0.140 nan 4.420 nan 0.000 0.218 49 P C 1.040 178.198 177.300 -0.238 0.000 1.148 49 P CA 1.190 64.092 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 -1.322 119.800 121.223 -0.169 0.000 2.156 50 L HA -0.044 4.296 4.340 0.000 0.000 0.208 50 L C 2.467 179.288 176.870 -0.081 0.000 1.095 50 L CA 1.242 55.989 54.840 -0.155 0.000 0.770 50 L CB -0.604 41.368 42.059 -0.146 0.000 0.914 50 L HN -0.103 nan 8.230 nan 0.000 0.439 51 R N 0.155 120.624 120.500 -0.052 0.000 2.193 51 R HA 0.019 4.359 4.340 0.000 0.000 0.213 51 R C 2.360 178.651 176.300 -0.015 0.000 1.055 51 R CA 0.918 57.009 56.100 -0.015 0.000 0.995 51 R CB -0.254 30.050 30.300 0.007 0.000 0.893 51 R HN 0.297 nan 8.270 nan 0.000 0.459 52 A N 1.036 123.827 122.820 -0.048 0.000 1.970 52 A HA -0.068 4.252 4.320 0.000 0.000 0.216 52 A C 2.159 179.725 177.584 -0.030 0.000 1.170 52 A CA 1.231 53.233 52.037 -0.058 0.000 0.645 52 A CB -0.194 18.712 19.000 -0.157 0.000 0.816 52 A HN 0.226 nan 8.150 nan 0.000 0.447 53 V N -3.900 116.011 119.914 -0.005 0.000 3.541 53 V HA 0.119 4.239 4.120 0.000 0.000 0.267 53 V C -0.003 176.167 176.094 0.127 0.000 1.213 53 V CA 0.709 63.090 62.300 0.135 0.000 1.149 53 V CB -0.645 31.229 31.823 0.083 0.000 0.822 53 V HN 0.495 nan 8.190 nan 0.000 0.462 54 D N 0.571 121.003 120.400 0.054 0.000 2.873 54 D HA -0.153 4.487 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 -1.514 39.322 40.800 0.060 0.000 1.094 54 D HN 0.990 nan 8.370 nan 0.000 0.434 55 A N 0.288 123.152 122.820 0.073 0.000 3.365 55 A HA 0.452 4.772 4.320 0.000 0.000 0.258 55 A C 1.063 178.723 177.584 0.127 0.000 0.964 55 A CA -0.421 51.700 52.037 0.140 0.000 0.988 55 A CB 0.238 19.419 19.000 0.301 0.000 1.193 55 A HN 0.204 nan 8.150 nan 0.000 0.508 56 L N 0.875 122.134 121.223 0.060 0.000 1.937 56 L HA 0.058 4.398 4.340 0.000 0.000 0.213 56 L C 1.634 178.538 176.870 0.057 0.000 1.077 56 L CA 1.863 56.724 54.840 0.034 0.000 0.758 56 L CB -0.093 41.976 42.059 0.017 0.000 0.888 56 L HN 0.528 nan 8.230 nan 0.000 0.433 57 G N -0.441 108.383 108.800 0.040 0.000 3.064 57 G HA2 0.269 4.229 3.960 0.000 0.000 0.286 57 G HA3 0.269 4.229 3.960 0.000 0.000 0.286 57 G C 0.474 175.370 174.900 -0.006 0.000 0.834 57 G CA -0.192 44.922 45.100 0.022 0.000 1.856 57 G HN 0.462 nan 8.290 nan 0.000 0.559 58 R N 1.284 121.777 120.500 -0.011 0.000 2.361 58 R HA 0.127 4.467 4.340 0.000 0.000 0.233 58 R C -1.172 174.795 176.300 -0.554 0.000 0.668 58 R CA -0.201 55.761 56.100 -0.229 0.000 0.890 58 R CB 0.328 30.484 30.300 -0.240 0.000 1.565 58 R HN 0.342 nan 8.270 nan 0.000 0.480 59 F N 0.647 120.541 119.950 -0.094 0.000 2.573 59 F HA 0.361 4.888 4.527 0.000 0.000 0.316 59 F C -0.722 175.036 175.800 -0.070 0.000 1.148 59 F CA -0.976 56.956 58.000 -0.113 0.000 0.940 59 F CB 1.777 40.667 39.000 -0.184 0.000 1.214 59 F HN -0.195 nan 8.300 nan 0.000 0.448 60 D N 3.152 123.616 120.400 0.106 0.000 2.316 60 D HA 0.480 5.120 4.640 0.000 0.000 0.245 60 D C -0.188 176.194 176.300 0.136 0.000 1.171 60 D CA 0.146 54.203 54.000 0.095 0.000 0.856 60 D CB 1.686 42.523 40.800 0.062 0.000 1.090 60 D HN 0.559 nan 8.370 nan 0.000 0.476 61 A N 2.873 125.767 122.820 0.123 0.000 2.295 61 A HA 0.537 4.857 4.320 0.000 0.000 0.318 61 A C -1.161 176.573 177.584 0.251 0.000 1.134 61 A CA -0.598 51.523 52.037 0.140 0.000 0.827 61 A CB 0.876 19.900 19.000 0.040 0.000 1.136 61 A HN 0.546 nan 8.150 nan 0.000 0.493 62 Y N 1.710 122.100 120.300 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 0.291 0.000 1.103 62 Y CA -0.998 57.215 58.100 0.188 0.000 1.182 62 Y CB 0.653 39.212 38.460 0.164 0.000 1.139 62 Y HN 0.495 nan 8.280 nan 0.000 0.443 63 I N 4.290 124.722 120.570 -0.230 0.000 2.530 63 I HA 0.469 4.639 4.170 0.000 0.000 0.297 63 I C -0.160 175.792 176.117 -0.276 0.000 1.011 63 I CA -0.435 60.748 61.300 -0.196 0.000 1.107 63 I CB 2.470 40.439 38.000 -0.051 0.000 1.285 63 I HN 0.605 nan 8.210 nan 0.000 0.436 64 T N 5.124 119.594 114.554 -0.140 0.000 3.149 64 T HA 0.336 4.686 4.350 0.000 0.000 0.373 64 T C -0.498 174.200 174.700 -0.004 0.000 1.364 64 T CA -0.306 61.757 62.100 -0.062 0.000 1.110 64 T CB 0.426 69.329 68.868 0.059 0.000 1.127 64 T HN 0.324 nan 8.240 nan 0.000 0.576 65 V N 4.044 123.955 119.914 -0.005 0.000 2.394 65 V HA 0.813 4.933 4.120 0.000 0.000 0.282 65 V C -0.352 175.759 176.094 0.030 0.000 1.031 65 V CA -0.464 61.855 62.300 0.031 0.000 0.881 65 V CB 1.311 33.184 31.823 0.084 0.000 0.982 65 V HN 0.660 nan 8.190 nan 0.000 0.451 66 R N 4.256 124.779 120.500 0.040 0.000 2.836 66 R HA 0.841 5.181 4.340 0.000 0.000 0.269 66 R C 0.075 176.402 176.300 0.045 0.000 1.010 66 R CA 0.575 56.697 56.100 0.037 0.000 0.930 66 R CB 1.713 32.032 30.300 0.033 0.000 1.218 66 R HN 1.546 nan 8.270 nan 0.000 0.473 67 G N 0.509 109.335 108.800 0.043 0.000 2.804 67 G HA2 0.267 4.227 3.960 0.000 0.000 0.230 67 G HA3 0.267 4.227 3.960 0.000 0.000 0.230 67 G C 0.412 175.342 174.900 0.051 0.000 1.386 67 G CA -0.106 45.019 45.100 0.042 0.000 0.875 67 G HN 1.619 nan 8.290 nan 0.000 0.557 68 G N -1.550 107.276 108.800 0.044 0.000 2.692 68 G HA2 0.439 4.399 3.960 0.000 0.000 0.248 68 G HA3 0.439 4.399 3.960 0.000 0.000 0.248 68 G C 1.158 176.090 174.900 0.052 0.000 1.340 68 G CA 0.833 45.961 45.100 0.046 0.000 0.896 68 G HN 2.568 nan 8.290 nan 0.000 0.570 69 G N -1.456 107.376 108.800 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 0.929 175.876 174.900 0.078 0.000 1.310 69 G CA 0.714 45.845 45.100 0.053 0.000 1.027 69 G HN 1.001 nan 8.290 nan 0.000 0.505 70 K N -0.385 120.053 120.400 0.063 0.000 2.026 70 K HA -0.107 4.213 4.320 0.000 0.000 0.208 70 K C 2.575 179.262 176.600 0.146 0.000 1.048 70 K CA 2.246 58.581 56.287 0.079 0.000 0.929 70 K CB -0.537 31.963 32.500 0.000 0.000 0.713 70 K HN 0.349 nan 8.250 nan 0.000 0.439 71 S N -0.959 114.799 115.700 0.096 0.000 2.395 71 S HA 0.023 4.493 4.470 0.000 0.000 0.225 71 S C 1.984 176.635 174.600 0.084 0.000 1.027 71 S CA 0.998 59.252 58.200 0.090 0.000 0.965 71 S CB -0.645 62.583 63.200 0.046 0.000 0.812 71 S HN 0.536 nan 8.310 nan 0.000 0.482 72 G N 0.830 109.674 108.800 0.073 0.000 2.450 72 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 72 G HA3 -0.218 3.742 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 0.757 45.893 45.100 0.061 0.000 0.760 72 G HN 0.606 nan 8.290 nan 0.000 0.557 73 Q N -0.221 119.658 119.800 0.132 0.000 2.079 73 Q HA -0.009 4.331 4.340 0.000 0.000 0.200 73 Q C 2.626 178.728 176.000 0.170 0.000 0.974 73 Q CA 1.022 56.932 55.803 0.177 0.000 0.840 73 Q CB -0.213 28.696 28.738 0.284 0.000 0.898 73 Q HN 0.566 nan 8.270 nan 0.000 0.430 74 I N 1.183 121.849 120.570 0.160 0.000 2.226 74 I HA -0.275 3.895 4.170 0.000 0.000 0.245 74 I C 1.670 177.796 176.117 0.016 0.000 1.100 74 I CA 1.080 62.404 61.300 0.041 0.000 1.374 74 I CB -0.405 37.582 38.000 -0.022 0.000 1.057 74 I HN 0.146 nan 8.210 nan 0.000 0.413 75 D N 1.125 121.539 120.400 0.023 0.000 2.219 75 D HA -0.098 4.542 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 1.424 55.427 54.000 0.004 0.000 0.851 75 D CB 0.072 40.872 40.800 -0.001 0.000 0.943 75 D HN 0.372 nan 8.370 nan 0.000 0.488 76 A N 0.804 123.640 122.820 0.026 0.000 1.930 76 A HA -0.092 4.228 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 0.625 52.671 52.037 0.016 0.000 0.627 76 A CB -0.505 18.515 19.000 0.033 0.000 0.815 76 A HN 0.163 nan 8.150 nan 0.000 0.443 77 I N -0.478 120.102 120.570 0.016 0.000 2.315 77 I HA -0.233 3.937 4.170 0.000 0.000 0.248 77 I C 2.501 178.601 176.117 -0.027 0.000 1.117 77 I CA 1.669 62.965 61.300 -0.008 0.000 1.404 77 I CB -0.273 37.739 38.000 0.019 0.000 1.071 77 I HN 0.393 nan 8.210 nan 0.000 0.419 78 K N 1.306 121.704 120.400 -0.004 0.000 2.032 78 K HA -0.215 4.105 4.320 0.000 0.000 0.209 78 K C 2.234 178.879 176.600 0.075 0.000 1.048 78 K CA 1.438 57.747 56.287 0.036 0.000 0.927 78 K CB -0.071 32.447 32.500 0.030 0.000 0.712 78 K HN 0.242 nan 8.250 nan 0.000 0.441 79 L N 0.603 121.849 121.223 0.039 0.000 2.240 79 L HA 0.013 4.353 4.340 0.000 0.000 0.211 79 L C 2.065 178.921 176.870 -0.022 0.000 1.106 79 L CA 1.822 56.686 54.840 0.041 0.000 0.793 79 L CB -1.162 40.908 42.059 0.018 0.000 0.927 79 L HN 0.405 nan 8.230 nan 0.000 0.446 80 G N 0.607 109.368 108.800 -0.066 0.000 2.404 80 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 80 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 80 G C 1.622 176.420 174.900 -0.170 0.000 1.174 80 G CA 0.877 45.889 45.100 -0.148 0.000 0.780 80 G HN 0.415 nan 8.290 nan 0.000 0.537 81 I N 1.443 121.933 120.570 -0.133 0.000 2.286 81 I HA -0.166 4.004 4.170 0.000 0.000 0.248 81 I C 3.265 179.290 176.117 -0.154 0.000 1.115 81 I CA 0.817 62.023 61.300 -0.157 0.000 1.392 81 I CB -0.232 37.675 38.000 -0.155 0.000 1.065 81 I HN 0.247 nan 8.210 nan 0.000 0.418 82 A N 1.165 123.922 122.820 -0.106 0.000 1.858 82 A HA -0.204 4.116 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 1.500 53.473 52.037 -0.107 0.000 0.617 82 A CB -0.600 18.392 19.000 -0.012 0.000 0.827 82 A HN 0.302 nan 8.150 nan 0.000 0.443 83 R N -0.573 119.886 120.500 -0.070 0.000 2.152 83 R HA -0.070 4.270 4.340 0.000 0.000 0.232 83 R C 2.389 178.659 176.300 -0.050 0.000 1.117 83 R CA 0.985 57.050 56.100 -0.057 0.000 0.981 83 R CB -0.414 29.839 30.300 -0.078 0.000 0.870 83 R HN 0.553 nan 8.270 nan 0.000 0.451 84 A N 1.633 124.400 122.820 -0.088 0.000 1.841 84 A HA -0.148 4.172 4.320 0.000 0.000 0.214 84 A C 2.119 179.766 177.584 0.105 0.000 1.195 84 A CA 1.363 53.388 52.037 -0.021 0.000 0.611 84 A CB -0.428 18.512 19.000 -0.099 0.000 0.835 84 A HN 0.279 nan 8.150 nan 0.000 0.443 85 L N -1.955 119.245 121.223 -0.037 0.000 2.291 85 L HA 0.128 4.468 4.340 0.000 0.000 0.214 85 L C 1.966 178.846 176.870 0.016 0.000 1.120 85 L CA 1.310 56.110 54.840 -0.067 0.000 0.799 85 L CB -1.057 40.804 42.059 -0.331 0.000 0.925 85 L HN 0.068 nan 8.230 nan 0.000 0.446 86 V N -0.502 119.419 119.914 0.013 0.000 2.951 86 V HA -0.128 3.992 4.120 0.000 0.000 0.255 86 V C 2.599 178.722 176.094 0.049 0.000 1.088 86 V CA 1.370 63.690 62.300 0.035 0.000 1.109 86 V CB 0.046 31.878 31.823 0.015 0.000 0.724 86 V HN 0.753 nan 8.190 nan 0.000 0.471 87 Q N -0.608 119.237 119.800 0.074 0.000 2.061 87 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 87 Q C 1.267 177.246 176.000 -0.036 0.000 0.984 87 Q CA 2.203 58.032 55.803 0.043 0.000 0.846 87 Q CB -0.117 28.690 28.738 0.115 0.000 0.902 87 Q HN 0.763 nan 8.270 nan 0.000 0.421 88 Y N 0.172 120.413 120.300 -0.099 0.000 2.532 88 Y HA 0.272 4.822 4.550 0.000 0.000 0.283 88 Y C -0.577 175.301 175.900 -0.037 0.000 1.181 88 Y CA -0.210 57.795 58.100 -0.159 0.000 1.256 88 Y CB 0.695 38.847 38.460 -0.513 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 -2.607 172.978 175.510 0.124 0.000 1.160 89 N CA -1.094 52.015 53.050 0.098 0.000 0.869 89 N CB 2.183 40.648 38.487 -0.037 0.000 1.448 89 N HN -0.086 nan 8.380 nan 0.000 0.535 90 P HA 0.106 nan 4.420 nan 0.000 0.222 90 P C 0.536 177.892 177.300 0.094 0.000 1.157 90 P CA 0.629 63.772 63.100 0.072 0.000 0.816 90 P CB 0.803 32.526 31.700 0.039 0.000 0.813 91 D N -1.480 119.006 120.400 0.143 0.000 2.234 91 D HA -0.076 4.564 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 1.076 55.123 54.000 0.079 0.000 0.855 91 D CB -0.402 40.435 40.800 0.063 0.000 0.951 91 D HN 0.217 nan 8.370 nan 0.000 0.500 92 Y N 0.571 120.864 120.300 -0.011 0.000 2.578 92 Y HA 0.073 4.623 4.550 0.000 0.000 0.297 92 Y C 2.286 178.155 175.900 -0.052 0.000 1.176 92 Y CA 0.236 58.314 58.100 -0.037 0.000 1.315 92 Y CB -0.044 38.390 38.460 -0.044 0.000 1.031 92 Y HN -0.143 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 1.924 178.233 176.300 0.014 0.000 1.010 93 R CA 0.739 56.863 56.100 0.040 0.000 1.008 93 R CB -0.053 30.270 30.300 0.038 0.000 0.923 93 R HN 0.174 nan 8.270 nan 0.000 0.469 94 A N 1.018 123.836 122.820 -0.003 0.000 2.235 94 A HA -0.047 4.273 4.320 0.000 0.000 0.208 94 A C 1.036 178.598 177.584 -0.035 0.000 1.172 94 A CA 0.803 52.829 52.037 -0.019 0.000 0.786 94 A CB 0.012 18.995 19.000 -0.027 0.000 0.804 94 A HN 0.406 nan 8.150 nan 0.000 0.479 95 K N -2.873 117.499 120.400 -0.047 0.000 2.585 95 K HA 0.329 4.649 4.320 0.000 0.000 0.210 95 K C 0.612 177.190 176.600 -0.037 0.000 1.294 95 K CA 0.069 56.323 56.287 -0.055 0.000 1.025 95 K CB -0.399 32.031 32.500 -0.117 0.000 1.076 95 K HN 0.074 nan 8.250 nan 0.000 0.613 96 L N 0.537 121.738 121.223 -0.036 0.000 2.408 96 L HA 0.385 4.725 4.340 0.000 0.000 0.215 96 L C 1.942 178.876 176.870 0.106 0.000 1.081 96 L CA 1.147 55.944 54.840 -0.072 0.000 0.840 96 L CB 0.204 42.160 42.059 -0.170 0.000 1.002 96 L HN 0.121 nan 8.230 nan 0.000 0.468 97 K N 0.493 120.940 120.400 0.078 0.000 2.007 97 K HA 0.036 4.356 4.320 0.000 0.000 0.206 97 K C -0.714 175.944 176.600 0.097 0.000 1.047 97 K CA 1.409 57.754 56.287 0.097 0.000 0.937 97 K CB -1.333 31.198 32.500 0.053 0.000 0.718 97 K HN 0.131 nan 8.250 nan 0.000 0.438 98 P HA -0.133 nan 4.420 nan 0.000 0.220 98 P C 0.928 178.274 177.300 0.076 0.000 1.148 98 P CA 0.748 63.880 63.100 0.053 0.000 0.803 98 P CB 0.108 31.826 31.700 0.031 0.000 0.782 99 L N -1.410 119.898 121.223 0.141 0.000 2.610 99 L HA 0.180 4.520 4.340 0.000 0.000 0.232 99 L C 0.552 177.516 176.870 0.157 0.000 1.149 99 L CA 1.076 56.036 54.840 0.200 0.000 0.872 99 L CB -1.646 40.624 42.059 0.351 0.000 0.992 99 L HN 0.143 nan 8.230 nan 0.000 0.447 100 G N -0.157 108.731 108.800 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 -0.140 174.675 174.900 -0.141 0.000 0.908 100 G CA 0.172 45.276 45.100 0.007 0.000 0.978 100 G HN 0.354 nan 8.290 nan 0.000 0.365 101 F N 0.412 120.353 119.950 -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 -0.286 57.702 58.000 -0.020 0.000 1.046 101 F CB 0.187 39.174 39.000 -0.022 0.000 0.921 101 F HN 0.326 nan 8.300 nan 0.000 0.649 102 L N 2.502 123.824 121.223 0.163 0.000 2.395 102 L HA 0.366 4.706 4.340 0.000 0.000 0.268 102 L C -0.864 176.030 176.870 0.041 0.000 1.223 102 L CA 0.424 55.314 54.840 0.084 0.000 1.093 102 L CB -0.634 41.465 42.059 0.067 0.000 1.349 102 L HN 0.052 nan 8.230 nan 0.000 0.427 103 T N 0.260 114.829 114.554 0.024 0.000 3.435 103 T HA 0.154 4.504 4.350 0.000 0.000 0.344 103 T C 0.662 175.361 174.700 -0.002 0.000 1.211 103 T CA -0.753 61.350 62.100 0.005 0.000 1.104 103 T CB 2.274 71.137 68.868 -0.009 0.000 1.196 103 T HN 0.290 nan 8.240 nan 0.000 0.471 104 R N 1.441 121.941 120.500 -0.000 0.000 2.293 104 R HA -0.045 4.295 4.340 0.000 0.000 0.219 104 R C -0.059 176.237 176.300 -0.006 0.000 1.091 104 R CA 0.719 56.818 56.100 -0.001 0.000 1.004 104 R CB -0.432 29.869 30.300 0.002 0.000 0.865 104 R HN 0.873 nan 8.270 nan 0.000 0.469 105 D N -1.447 118.946 120.400 -0.012 0.000 3.729 105 D HA -0.175 4.465 4.640 0.000 0.000 0.242 105 D C 0.545 176.839 176.300 -0.010 0.000 1.091 105 D CA 0.747 54.737 54.000 -0.016 0.000 1.096 105 D CB -0.738 40.049 40.800 -0.022 0.000 0.901 105 D HN 0.261 nan 8.370 nan 0.000 0.416 106 A N 4.007 126.822 122.820 -0.008 0.000 2.131 106 A HA -0.163 4.157 4.320 0.000 0.000 0.220 106 A C 1.261 178.842 177.584 -0.004 0.000 1.158 106 A CA 1.097 53.131 52.037 -0.005 0.000 0.665 106 A CB -0.093 18.904 19.000 -0.004 0.000 0.795 106 A HN 0.560 nan 8.150 nan 0.000 0.460 107 R N 0.158 120.654 120.500 -0.008 0.000 2.507 107 R HA 0.250 4.590 4.340 0.000 0.000 0.341 107 R C -0.505 175.794 176.300 -0.003 0.000 0.960 107 R CA 0.547 56.643 56.100 -0.007 0.000 1.032 107 R CB -0.280 30.014 30.300 -0.011 0.000 0.933 107 R HN 0.361 nan 8.270 nan 0.000 0.418 108 V N -0.455 119.459 119.914 -0.000 0.000 3.049 108 V HA 0.475 4.595 4.120 0.000 0.000 0.309 108 V C 0.219 176.315 176.094 0.004 0.000 1.148 108 V CA -1.434 60.868 62.300 0.003 0.000 0.990 108 V CB 1.743 33.569 31.823 0.005 0.000 1.039 108 V HN 0.417 nan 8.190 nan 0.000 0.430 109 V N 0.714 120.632 119.914 0.007 0.000 2.673 109 V HA 0.472 4.592 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 0.336 62.641 62.300 0.007 0.000 1.126 109 V CB 0.178 32.008 31.823 0.010 0.000 0.934 109 V HN 1.306 nan 8.190 nan 0.000 0.487 110 E N 4.441 124.645 120.200 0.006 0.000 2.232 110 E HA 0.448 4.798 4.350 0.000 0.000 0.265 110 E C -0.042 176.563 176.600 0.009 0.000 1.001 110 E CA -1.188 55.215 56.400 0.006 0.000 0.870 110 E CB 1.380 31.081 29.700 0.001 0.000 1.175 110 E HN 0.786 nan 8.360 nan 0.000 0.407 111 R N 1.758 122.264 120.500 0.010 0.000 2.522 111 R HA -0.011 4.329 4.340 0.000 0.000 0.284 111 R C -0.036 176.271 176.300 0.012 0.000 1.032 111 R CA -0.354 55.755 56.100 0.016 0.000 1.049 111 R CB 0.680 30.993 30.300 0.021 0.000 0.956 111 R HN 0.493 nan 8.270 nan 0.000 0.422 112 K N 5.255 125.667 120.400 0.019 0.000 2.382 112 K HA 0.005 4.325 4.320 0.000 0.000 0.286 112 K C -0.668 175.940 176.600 0.014 0.000 1.062 112 K CA 0.068 56.366 56.287 0.018 0.000 1.000 112 K CB 0.454 32.972 32.500 0.030 0.000 0.954 112 K HN 0.449 nan 8.250 nan 0.000 0.470 113 K N 4.051 124.436 120.400 -0.024 0.000 2.319 113 K HA -0.017 4.303 4.320 0.000 0.000 0.265 113 K C 0.359 176.919 176.600 -0.067 0.000 1.000 113 K CA -0.149 56.088 56.287 -0.083 0.000 0.943 113 K CB -0.063 32.329 32.500 -0.180 0.000 0.950 113 K HN 0.463 nan 8.250 nan 0.000 0.485 114 Y N -1.817 118.470 120.300 -0.021 0.000 2.314 114 Y HA 0.362 4.912 4.550 0.000 0.000 0.334 114 Y C 1.364 177.237 175.900 -0.044 0.000 1.266 114 Y CA -0.122 57.957 58.100 -0.035 0.000 1.391 114 Y CB 0.392 38.837 38.460 -0.025 0.000 1.306 114 Y HN 0.841 nan 8.280 nan 0.000 0.558 115 G N 0.890 109.752 108.800 0.103 0.000 2.396 115 G HA2 -0.286 3.674 3.960 0.000 0.000 0.242 115 G HA3 -0.286 3.674 3.960 0.000 0.000 0.242 115 G C 0.623 175.463 174.900 -0.099 0.000 1.069 115 G CA 0.582 45.686 45.100 0.006 0.000 0.633 115 G HN 0.611 nan 8.290 nan 0.000 0.517 116 K N -0.772 119.554 120.400 -0.124 0.000 2.761 116 K HA 0.607 4.927 4.320 0.000 0.000 0.286 116 K C 1.012 177.497 176.600 -0.190 0.000 1.019 116 K CA -0.302 55.919 56.287 -0.109 0.000 1.070 116 K CB -0.009 32.452 32.500 -0.065 0.000 1.387 116 K HN 0.274 nan 8.250 nan 0.000 0.509 117 H N -0.155 118.916 119.070 0.003 0.000 3.091 117 H HA 0.274 4.830 4.556 0.000 0.000 0.249 117 H C -0.171 175.160 175.328 0.007 0.000 0.985 117 H CA 0.344 56.398 56.048 0.010 0.000 1.177 117 H CB 1.102 30.870 29.762 0.010 0.000 1.456 117 H HN 0.295 nan 8.280 nan 0.000 0.467 118 K N 0.171 120.639 120.400 0.114 0.000 3.439 118 K HA 0.388 4.708 4.320 0.000 0.000 0.170 118 K C 0.223 176.841 176.600 0.030 0.000 1.035 118 K CA 0.481 56.807 56.287 0.065 0.000 0.794 118 K CB 1.792 34.328 32.500 0.060 0.000 0.795 118 K HN 0.156 nan 8.250 nan 0.000 0.519 119 A N 0.524 123.351 122.820 0.012 0.000 4.159 119 A HA -0.338 3.982 4.320 0.000 0.000 0.263 119 A C 1.363 178.935 177.584 -0.020 0.000 0.889 119 A CA 2.308 54.339 52.037 -0.011 0.000 1.227 119 A CB -0.972 18.026 19.000 -0.003 0.000 1.051 119 A HN 0.565 nan 8.150 nan 0.000 0.820 120 R N -3.108 117.390 120.500 -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 -0.159 55.937 56.100 -0.007 0.000 1.473 120 R CB 0.002 30.299 30.300 -0.006 0.000 1.608 120 R HN 0.309 nan 8.270 nan 0.000 0.431 121 R N 3.032 123.550 120.500 0.030 0.000 2.513 121 R HA 0.135 4.475 4.340 0.000 0.000 0.333 121 R C -1.019 175.335 176.300 0.091 0.000 0.925 121 R CA 0.436 56.566 56.100 0.050 0.000 1.072 121 R CB 0.054 30.384 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 0.562 4.882 4.320 0.000 0.000 0.301 122 A C -2.029 175.657 177.584 0.169 0.000 1.132 122 A CA -1.525 50.575 52.037 0.105 0.000 0.819 122 A CB 0.393 19.430 19.000 0.060 0.000 1.094 122 A HN 0.648 nan 8.150 nan 0.000 0.492 123 P HA -0.014 nan 4.420 nan 0.000 0.269 123 P C -0.612 176.773 177.300 0.143 0.000 1.217 123 P CA -0.027 63.224 63.100 0.251 0.000 0.783 123 P CB 0.313 32.166 31.700 0.254 0.000 0.898 124 Q N 0.870 120.729 119.800 0.098 0.000 2.264 124 Q HA -0.068 4.272 4.340 0.000 0.000 0.296 124 Q C -0.121 175.944 176.000 0.107 0.000 1.103 124 Q CA 0.533 56.389 55.803 0.088 0.000 0.967 124 Q CB -0.263 28.503 28.738 0.047 0.000 1.090 124 Q HN 0.429 nan 8.270 nan 0.000 0.379 125 Y N 2.812 123.124 120.300 0.021 0.000 2.480 125 Y HA 0.049 4.599 4.550 0.000 0.000 0.338 125 Y C 0.052 175.960 175.900 0.013 0.000 1.220 125 Y CA 0.694 58.804 58.100 0.016 0.000 1.430 125 Y CB 0.612 39.079 38.460 0.012 0.000 1.311 125 Y HN 0.662 nan 8.280 nan 0.000 0.575 126 S N 4.278 119.503 115.700 -0.792 0.000 2.615 126 S HA 0.403 4.873 4.470 0.000 0.000 0.269 126 S C -0.616 173.614 174.600 -0.615 0.000 1.161 126 S CA -0.661 57.237 58.200 -0.504 0.000 0.817 126 S CB 2.088 65.156 63.200 -0.220 0.000 1.131 126 S HN 0.772 nan 8.310 nan 0.000 0.467 127 K N -0.347 119.876 120.400 -0.295 0.000 2.611 127 K HA 0.204 4.524 4.320 0.000 0.000 0.209 127 K C -0.083 176.459 176.600 -0.096 0.000 1.658 127 K CA -0.259 55.915 56.287 -0.189 0.000 1.080 127 K CB 0.220 32.654 32.500 -0.109 0.000 1.430 127 K HN 0.546 nan 8.250 nan 0.000 0.596 128 R N 0.000 120.453 120.500 -0.078 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 30.279 30.300 -0.036 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535