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 3azu_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSQPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 Q N -1.281 118.527 119.800 0.013 0.000 1.881 2 Q HA -0.281 4.060 4.340 0.003 0.000 0.372 2 Q C 0.744 176.758 176.000 0.025 0.000 0.737 2 Q CA 3.269 59.078 55.803 0.011 0.000 0.914 2 Q CB -1.880 26.842 28.738 -0.027 0.000 2.970 2 Q HN 1.566 nan 8.270 nan 0.000 0.753 3 c N 1.574 120.125 118.600 -0.082 0.000 2.668 3 c HA 0.684 5.256 4.570 0.003 0.000 0.301 3 c C 0.056 173.725 174.090 -0.702 0.000 1.351 3 c CA 0.202 56.431 56.329 -0.167 0.000 1.757 3 c CB -1.687 40.760 42.510 -0.106 0.000 2.179 3 c HN 0.523 nan 8.230 nan 0.000 0.586 4 S N -0.829 114.465 115.700 -0.675 0.000 2.564 4 S HA 0.810 5.282 4.470 0.003 0.000 0.274 4 S C -1.229 173.020 174.600 -0.584 0.000 1.124 4 S CA -0.578 57.154 58.200 -0.781 0.000 0.869 4 S CB 1.933 64.872 63.200 -0.436 0.000 1.105 4 S HN 0.027 nan 8.310 nan 0.000 0.472 5 V N 0.738 120.315 119.914 -0.562 0.000 3.007 5 V HA 0.666 4.788 4.120 0.003 0.000 0.311 5 V C -1.911 174.008 176.094 -0.293 0.000 1.120 5 V CA -0.633 61.483 62.300 -0.308 0.000 0.980 5 V CB 2.345 34.060 31.823 -0.180 0.000 1.033 5 V HN 1.062 nan 8.190 nan 0.000 0.429 6 D N 3.950 124.228 120.400 -0.204 0.000 2.505 6 D HA 0.627 5.269 4.640 0.003 0.000 0.249 6 D C -0.853 175.362 176.300 -0.142 0.000 1.082 6 D CA 0.154 54.053 54.000 -0.169 0.000 0.839 6 D CB 2.376 43.109 40.800 -0.110 0.000 1.317 6 D HN 0.634 nan 8.370 nan 0.000 0.497 7 I N 0.531 121.019 120.570 -0.137 0.000 2.802 7 I HA 0.323 4.495 4.170 0.003 0.000 0.298 7 I C -1.683 174.454 176.117 0.033 0.000 1.176 7 I CA -0.555 60.697 61.300 -0.080 0.000 1.025 7 I CB 1.943 39.801 38.000 -0.238 0.000 1.243 7 I HN 0.137 nan 8.210 nan 0.000 0.424 8 Q N 4.537 124.416 119.800 0.132 0.000 2.337 8 Q HA 0.588 4.930 4.340 0.003 0.000 0.270 8 Q C -0.526 175.663 176.000 0.314 0.000 1.043 8 Q CA -0.714 55.202 55.803 0.188 0.000 0.794 8 Q CB 2.346 31.160 28.738 0.125 0.000 1.281 8 Q HN 0.805 nan 8.270 nan 0.000 0.446 9 G N 1.789 110.800 108.800 0.352 0.000 2.371 9 G HA2 0.491 4.452 3.960 0.003 0.000 0.326 9 G HA3 0.491 4.452 3.960 0.003 0.000 0.326 9 G C -0.648 174.390 174.900 0.230 0.000 1.127 9 G CA -0.377 44.869 45.100 0.242 0.000 0.885 9 G HN 0.663 nan 8.290 nan 0.000 0.477 10 N N -0.265 118.509 118.700 0.123 0.000 2.653 10 N HA 0.290 5.031 4.740 0.003 0.000 0.294 10 N C -0.012 175.583 175.510 0.140 0.000 1.305 10 N CA -1.016 52.108 53.050 0.124 0.000 0.827 10 N CB 1.139 39.662 38.487 0.060 0.000 1.415 10 N HN 0.167 nan 8.380 nan 0.000 0.546 11 D N -0.802 119.635 120.400 0.062 0.000 2.378 11 D HA -0.054 4.588 4.640 0.003 0.000 0.227 11 D C 0.212 176.505 176.300 -0.011 0.000 1.012 11 D CA 0.989 55.001 54.000 0.021 0.000 0.905 11 D CB -0.037 40.762 40.800 -0.000 0.000 0.895 11 D HN 0.546 nan 8.370 nan 0.000 0.532 12 Q N -0.577 119.210 119.800 -0.022 0.000 2.246 12 Q HA 0.294 4.636 4.340 0.003 0.000 0.202 12 Q C 0.274 176.207 176.000 -0.112 0.000 0.883 12 Q CA -0.155 55.616 55.803 -0.053 0.000 0.952 12 Q CB 0.121 28.838 28.738 -0.035 0.000 1.078 12 Q HN 0.095 nan 8.270 nan 0.000 0.493 13 M N 0.463 119.969 119.600 -0.157 0.000 2.353 13 M HA -0.280 4.202 4.480 0.003 0.000 0.202 13 M C -1.112 174.987 176.300 -0.335 0.000 0.434 13 M CA 0.792 55.887 55.300 -0.341 0.000 0.477 13 M CB -1.588 30.753 32.600 -0.431 0.000 1.592 13 M HN 0.278 nan 8.290 nan 0.000 0.895 14 Q N -0.384 119.254 119.800 -0.269 0.000 2.347 14 Q HA 0.678 5.020 4.340 0.003 0.000 0.271 14 Q C -0.858 175.062 176.000 -0.133 0.000 1.064 14 Q CA -0.749 54.946 55.803 -0.181 0.000 0.800 14 Q CB 2.032 30.736 28.738 -0.056 0.000 1.304 14 Q HN 0.184 nan 8.270 nan 0.000 0.438 15 F N 1.881 121.840 119.950 0.015 0.000 2.371 15 F HA 0.128 4.656 4.527 0.002 0.000 0.329 15 F C 1.564 177.431 175.800 0.111 0.000 1.107 15 F CA -0.814 57.248 58.000 0.103 0.000 1.137 15 F CB 0.635 39.794 39.000 0.265 0.000 1.214 15 F HN 0.584 nan 8.300 nan 0.000 0.536 16 N N -0.431 118.471 118.700 0.337 0.000 2.449 16 N HA -0.044 4.697 4.740 0.003 0.000 0.191 16 N C -0.037 175.590 175.510 0.195 0.000 1.161 16 N CA 0.341 53.512 53.050 0.201 0.000 0.863 16 N CB 0.122 38.692 38.487 0.138 0.000 0.980 16 N HN 0.523 nan 8.380 nan 0.000 0.458 17 T N -0.746 113.975 114.554 0.279 0.000 2.894 17 T HA 0.347 4.699 4.350 0.003 0.000 0.309 17 T C -0.671 174.290 174.700 0.434 0.000 1.208 17 T CA -0.707 61.555 62.100 0.270 0.000 1.016 17 T CB 1.026 70.004 68.868 0.182 0.000 1.192 17 T HN -0.019 nan 8.240 nan 0.000 0.491 18 N N 1.298 120.204 118.700 0.343 0.000 2.197 18 N HA 0.440 5.181 4.740 0.003 0.000 0.201 18 N C -0.239 175.495 175.510 0.373 0.000 1.148 18 N CA 0.030 53.256 53.050 0.293 0.000 0.883 18 N CB 1.259 39.833 38.487 0.145 0.000 1.012 18 N HN 0.759 nan 8.380 nan 0.000 0.507 19 A N 0.517 123.591 122.820 0.423 0.000 2.540 19 A HA 0.710 5.031 4.320 0.003 0.000 0.297 19 A C -1.386 176.354 177.584 0.261 0.000 1.056 19 A CA -0.544 51.713 52.037 0.367 0.000 0.700 19 A CB 1.125 20.249 19.000 0.207 0.000 1.280 19 A HN 0.038 nan 8.150 nan 0.000 0.398 20 I N 1.536 122.247 120.570 0.235 0.000 2.498 20 I HA 0.450 4.621 4.170 0.003 0.000 0.290 20 I C -0.271 175.890 176.117 0.073 0.000 1.032 20 I CA -0.435 60.927 61.300 0.104 0.000 1.073 20 I CB 2.636 40.646 38.000 0.018 0.000 1.251 20 I HN 0.578 nan 8.210 nan 0.000 0.426 21 T N 5.208 119.785 114.554 0.038 0.000 2.824 21 T HA 0.502 4.853 4.350 0.003 0.000 0.280 21 T C -0.363 174.267 174.700 -0.117 0.000 0.995 21 T CA -0.454 61.644 62.100 -0.004 0.000 1.009 21 T CB 1.943 70.832 68.868 0.034 0.000 0.955 21 T HN 0.189 nan 8.240 nan 0.000 0.452 22 V N 3.528 123.309 119.914 -0.221 0.000 2.378 22 V HA 0.243 4.364 4.120 0.003 0.000 0.288 22 V C 0.125 176.126 176.094 -0.155 0.000 1.016 22 V CA -0.999 61.047 62.300 -0.423 0.000 0.840 22 V CB 1.550 32.969 31.823 -0.673 0.000 0.994 22 V HN 0.833 nan 8.190 nan 0.000 0.431 23 D N 4.551 124.924 120.400 -0.045 0.000 2.472 23 D HA -0.009 4.633 4.640 0.003 0.000 0.248 23 D C 1.435 177.722 176.300 -0.021 0.000 1.174 23 D CA 0.040 54.036 54.000 -0.007 0.000 0.883 23 D CB 1.111 41.928 40.800 0.028 0.000 1.149 23 D HN 0.733 nan 8.370 nan 0.000 0.488 24 K N 1.119 121.509 120.400 -0.017 0.000 2.442 24 K HA -0.148 4.174 4.320 0.003 0.000 0.199 24 K C 1.189 177.783 176.600 -0.009 0.000 1.044 24 K CA 1.170 57.448 56.287 -0.014 0.000 0.941 24 K CB -0.101 32.399 32.500 -0.001 0.000 0.759 24 K HN 0.233 nan 8.250 nan 0.000 0.472 25 S N 0.146 115.843 115.700 -0.004 0.000 2.527 25 S HA 0.056 4.528 4.470 0.003 0.000 0.222 25 S C 0.826 175.424 174.600 -0.005 0.000 0.985 25 S CA -0.307 57.891 58.200 -0.003 0.000 0.921 25 S CB -0.458 62.742 63.200 -0.000 0.000 0.772 25 S HN 0.302 nan 8.310 nan 0.000 0.529 26 c N 2.991 121.591 118.600 -0.000 0.000 2.632 26 c HA 0.279 4.850 4.570 0.003 0.000 0.415 26 c C 1.866 175.943 174.090 -0.022 0.000 1.332 26 c CA -0.389 55.941 56.329 0.002 0.000 1.874 26 c CB 0.105 42.650 42.510 0.059 0.000 2.596 26 c HN 0.554 nan 8.230 nan 0.000 0.590 27 K N 0.756 121.137 120.400 -0.031 0.000 2.076 27 K HA -0.000 4.321 4.320 0.003 0.000 0.204 27 K C 0.808 177.374 176.600 -0.056 0.000 1.051 27 K CA 1.098 57.364 56.287 -0.035 0.000 0.949 27 K CB 0.137 32.618 32.500 -0.032 0.000 0.726 27 K HN 0.675 nan 8.250 nan 0.000 0.443 28 Q N -1.037 118.715 119.800 -0.081 0.000 2.451 28 Q HA 0.327 4.668 4.340 0.003 0.000 0.281 28 Q C -1.548 174.351 176.000 -0.168 0.000 1.099 28 Q CA -0.682 55.038 55.803 -0.139 0.000 0.806 28 Q CB 2.067 30.734 28.738 -0.118 0.000 1.419 28 Q HN -0.017 nan 8.270 nan 0.000 0.427 29 F N 0.189 119.787 119.950 -0.587 0.000 2.561 29 F HA 0.434 4.963 4.527 0.002 0.000 0.313 29 F C -0.815 174.641 175.800 -0.574 0.000 1.126 29 F CA -0.233 57.398 58.000 -0.615 0.000 0.918 29 F CB 1.935 40.443 39.000 -0.820 0.000 1.199 29 F HN 0.287 nan 8.300 nan 0.000 0.444 30 T N 5.097 119.233 114.554 -0.698 0.000 2.859 30 T HA 0.640 4.991 4.350 0.003 0.000 0.281 30 T C -0.967 173.381 174.700 -0.587 0.000 1.005 30 T CA -0.600 61.215 62.100 -0.475 0.000 1.025 30 T CB 1.682 70.327 68.868 -0.371 0.000 0.977 30 T HN 0.334 nan 8.240 nan 0.000 0.458 31 V N 3.995 123.672 119.914 -0.394 0.000 2.448 31 V HA 0.427 4.549 4.120 0.003 0.000 0.295 31 V C -0.384 175.468 176.094 -0.404 0.000 1.025 31 V CA -0.999 60.979 62.300 -0.536 0.000 0.859 31 V CB 1.635 32.879 31.823 -0.964 0.000 0.988 31 V HN 0.791 nan 8.190 nan 0.000 0.431 32 N N 4.235 122.727 118.700 -0.346 0.000 2.511 32 N HA 0.425 5.167 4.740 0.003 0.000 0.249 32 N C -0.942 174.457 175.510 -0.186 0.000 0.971 32 N CA -0.391 52.526 53.050 -0.221 0.000 0.938 32 N CB 2.307 40.688 38.487 -0.176 0.000 1.131 32 N HN 0.535 nan 8.380 nan 0.000 0.505 33 L N 2.407 123.553 121.223 -0.129 0.000 2.312 33 L HA 0.504 4.845 4.340 0.003 0.000 0.281 33 L C 0.026 176.913 176.870 0.028 0.000 1.070 33 L CA -0.063 54.756 54.840 -0.035 0.000 0.805 33 L CB 1.003 43.086 42.059 0.041 0.000 1.174 33 L HN 0.522 nan 8.230 nan 0.000 0.434 34 S N 3.485 119.225 115.700 0.067 0.000 2.564 34 S HA 0.554 5.026 4.470 0.003 0.000 0.274 34 S C -0.951 173.721 174.600 0.120 0.000 1.124 34 S CA -0.910 57.332 58.200 0.071 0.000 0.869 34 S CB 1.800 65.022 63.200 0.037 0.000 1.105 34 S HN 0.618 nan 8.310 nan 0.000 0.472 35 Q N 1.801 121.661 119.800 0.099 0.000 2.523 35 Q HA 0.336 4.677 4.340 0.003 0.000 0.251 35 Q C -2.058 173.981 176.000 0.064 0.000 1.033 35 Q CA -2.046 53.821 55.803 0.106 0.000 0.746 35 Q CB 1.848 30.630 28.738 0.074 0.000 1.189 35 Q HN 0.599 nan 8.270 nan 0.000 0.508 36 P HA -0.029 nan 4.420 nan 0.000 0.233 36 P C 0.710 178.029 177.300 0.031 0.000 1.167 36 P CA 0.316 63.442 63.100 0.043 0.000 0.770 36 P CB 0.532 32.259 31.700 0.046 0.000 0.837 37 G N 0.801 109.621 108.800 0.032 0.000 2.570 37 G HA2 -0.001 3.960 3.960 0.003 0.000 0.276 37 G HA3 -0.001 3.960 3.960 0.003 0.000 0.276 37 G C 0.480 175.380 174.900 0.000 0.000 1.346 37 G CA -0.273 44.835 45.100 0.015 0.000 1.034 37 G HN 0.120 nan 8.290 nan 0.000 0.512 38 N N -1.809 116.887 118.700 -0.008 0.000 2.227 38 N HA 0.186 4.927 4.740 0.003 0.000 0.196 38 N C 0.255 175.752 175.510 -0.021 0.000 1.142 38 N CA -0.260 52.784 53.050 -0.010 0.000 0.887 38 N CB 0.455 38.939 38.487 -0.005 0.000 1.022 38 N HN 0.190 nan 8.380 nan 0.000 0.500 39 L N 2.639 123.839 121.223 -0.038 0.000 2.371 39 L HA 0.362 4.704 4.340 0.003 0.000 0.272 39 L C -1.892 174.937 176.870 -0.068 0.000 1.124 39 L CA -1.865 52.944 54.840 -0.051 0.000 0.816 39 L CB 0.657 42.675 42.059 -0.069 0.000 1.129 39 L HN -0.051 nan 8.230 nan 0.000 0.448 40 P HA 0.040 nan 4.420 nan 0.000 0.273 40 P C -0.363 176.898 177.300 -0.064 0.000 1.250 40 P CA -0.474 62.604 63.100 -0.035 0.000 0.793 40 P CB 0.619 32.316 31.700 -0.005 0.000 1.011 41 K N 1.285 121.666 120.400 -0.030 0.000 2.148 41 K HA -0.129 4.193 4.320 0.003 0.000 0.204 41 K C 1.390 178.024 176.600 0.057 0.000 1.050 41 K CA 1.433 57.702 56.287 -0.032 0.000 0.942 41 K CB -0.740 31.784 32.500 0.041 0.000 0.724 41 K HN 0.323 nan 8.250 nan 0.000 0.446 42 N N 1.422 120.199 118.700 0.127 0.000 2.453 42 N HA -0.106 4.635 4.740 0.003 0.000 0.183 42 N C 1.399 177.078 175.510 0.282 0.000 1.041 42 N CA 1.095 54.303 53.050 0.263 0.000 0.900 42 N CB -0.055 38.532 38.487 0.168 0.000 0.961 42 N HN 0.176 nan 8.380 nan 0.000 0.443 43 V N -0.555 119.399 119.914 0.067 0.000 3.431 43 V HA 0.217 4.339 4.120 0.003 0.000 0.253 43 V C 1.024 177.002 176.094 -0.192 0.000 1.184 43 V CA 0.653 62.974 62.300 0.035 0.000 1.104 43 V CB -0.146 31.686 31.823 0.014 0.000 0.799 43 V HN 0.298 nan 8.190 nan 0.000 0.462 44 M N 0.339 119.648 119.600 -0.484 0.000 4.935 44 M HA 0.438 4.920 4.480 0.003 0.000 0.606 44 M C 0.273 176.088 176.300 -0.808 0.000 2.179 44 M CA -0.178 54.776 55.300 -0.576 0.000 0.481 44 M CB 0.105 32.545 32.600 -0.268 0.000 1.473 44 M HN 0.125 nan 8.290 nan 0.000 0.645 45 G N 0.664 108.916 108.800 -0.914 0.000 2.491 45 G HA2 0.447 4.409 3.960 0.003 0.000 0.242 45 G HA3 0.447 4.409 3.960 0.003 0.000 0.242 45 G C -0.899 173.812 174.900 -0.316 0.000 1.266 45 G CA 0.069 44.904 45.100 -0.442 0.000 0.844 45 G HN 0.571 nan 8.290 nan 0.000 0.571 46 H N 0.490 119.599 119.070 0.066 0.000 2.717 46 H HA 0.407 4.964 4.556 0.002 0.000 0.366 46 H C -0.137 175.345 175.328 0.256 0.000 1.132 46 H CA -0.943 55.211 56.048 0.176 0.000 1.180 46 H CB 2.234 32.104 29.762 0.179 0.000 1.678 46 H HN 0.686 nan 8.280 nan 0.000 0.537 47 N N 0.401 119.374 118.700 0.455 0.000 2.509 47 N HA 0.237 4.979 4.740 0.003 0.000 0.280 47 N C -1.431 174.392 175.510 0.520 0.000 1.306 47 N CA -0.965 52.332 53.050 0.412 0.000 0.782 47 N CB 1.789 40.467 38.487 0.319 0.000 1.493 47 N HN 0.614 nan 8.380 nan 0.000 0.498 48 W N 0.970 122.405 121.300 0.224 0.000 2.532 48 W HA 0.700 5.362 4.660 0.002 0.000 0.321 48 W C -1.771 174.756 176.519 0.014 0.000 1.037 48 W CA -0.488 56.938 57.345 0.134 0.000 1.220 48 W CB 1.104 30.557 29.460 -0.012 0.000 1.361 48 W HN 0.345 nan 8.180 nan 0.000 0.468 49 V N 7.072 126.638 119.914 -0.579 0.000 2.823 49 V HA 0.564 4.686 4.120 0.003 0.000 0.312 49 V C -1.243 174.107 176.094 -1.240 0.000 1.072 49 V CA -1.123 60.764 62.300 -0.689 0.000 0.937 49 V CB 1.748 33.224 31.823 -0.578 0.000 1.013 49 V HN 0.417 nan 8.190 nan 0.000 0.430 50 L N 3.770 124.492 121.223 -0.835 0.000 2.409 50 L HA 0.900 5.242 4.340 0.003 0.000 0.272 50 L C -0.166 176.558 176.870 -0.244 0.000 0.980 50 L CA 0.411 54.862 54.840 -0.648 0.000 0.826 50 L CB 1.916 43.591 42.059 -0.640 0.000 1.268 50 L HN 0.931 nan 8.230 nan 0.000 0.407 51 S N 0.963 116.673 115.700 0.017 0.000 2.705 51 S HA 0.765 5.237 4.470 0.003 0.000 0.280 51 S C -0.366 174.399 174.600 0.275 0.000 1.174 51 S CA -0.216 58.088 58.200 0.175 0.000 0.823 51 S CB 1.149 64.509 63.200 0.267 0.000 1.162 51 S HN 0.808 nan 8.310 nan 0.000 0.487 52 T N -1.186 113.496 114.554 0.214 0.000 2.860 52 T HA 0.585 4.937 4.350 0.003 0.000 0.299 52 T C 1.594 176.315 174.700 0.035 0.000 1.045 52 T CA -0.250 61.898 62.100 0.081 0.000 1.071 52 T CB 0.521 69.375 68.868 -0.023 0.000 0.985 52 T HN 1.258 nan 8.240 nan 0.000 0.537 53 A N 1.368 124.163 122.820 -0.041 0.000 2.024 53 A HA 0.103 4.424 4.320 0.003 0.000 0.220 53 A C 2.540 180.091 177.584 -0.055 0.000 1.164 53 A CA 1.713 53.727 52.037 -0.040 0.000 0.643 53 A CB -1.391 17.571 19.000 -0.064 0.000 0.806 53 A HN 1.203 nan 8.150 nan 0.000 0.451 54 A N -0.820 121.968 122.820 -0.053 0.000 2.014 54 A HA -0.040 4.282 4.320 0.003 0.000 0.218 54 A C 1.573 179.134 177.584 -0.038 0.000 1.163 54 A CA 1.565 53.573 52.037 -0.048 0.000 0.652 54 A CB -0.190 18.784 19.000 -0.043 0.000 0.808 54 A HN 0.412 nan 8.150 nan 0.000 0.449 55 D N -1.309 119.083 120.400 -0.015 0.000 2.366 55 D HA 0.030 4.672 4.640 0.003 0.000 0.205 55 D C 1.724 178.014 176.300 -0.016 0.000 1.022 55 D CA 0.351 54.351 54.000 0.000 0.000 0.868 55 D CB -0.129 40.695 40.800 0.040 0.000 0.953 55 D HN 0.488 nan 8.370 nan 0.000 0.514 56 M N 0.534 120.097 119.600 -0.062 0.000 2.113 56 M HA -0.290 4.191 4.480 0.003 0.000 0.255 56 M C 1.719 177.827 176.300 -0.320 0.000 1.073 56 M CA 1.601 56.731 55.300 -0.283 0.000 1.091 56 M CB 0.145 32.441 32.600 -0.508 0.000 1.309 56 M HN -0.166 nan 8.290 nan 0.000 0.407 57 Q N -0.164 119.505 119.800 -0.220 0.000 2.124 57 Q HA -0.065 4.276 4.340 0.003 0.000 0.202 57 Q C 2.096 178.033 176.000 -0.105 0.000 0.977 57 Q CA 1.808 57.508 55.803 -0.171 0.000 0.850 57 Q CB -0.878 27.786 28.738 -0.124 0.000 0.901 57 Q HN 0.778 nan 8.270 nan 0.000 0.429 58 G N -0.027 108.732 108.800 -0.068 0.000 2.402 58 G HA2 -0.171 3.791 3.960 0.003 0.000 0.216 58 G HA3 -0.171 3.791 3.960 0.003 0.000 0.216 58 G C 1.623 176.517 174.900 -0.011 0.000 1.162 58 G CA 0.865 45.946 45.100 -0.032 0.000 0.777 58 G HN 0.273 nan 8.290 nan 0.000 0.539 59 V N 0.505 120.425 119.914 0.009 0.000 2.343 59 V HA -0.172 3.949 4.120 0.003 0.000 0.247 59 V C 3.044 179.181 176.094 0.072 0.000 1.051 59 V CA 1.517 63.861 62.300 0.075 0.000 1.036 59 V CB -0.316 31.628 31.823 0.202 0.000 0.654 59 V HN 0.246 nan 8.190 nan 0.000 0.451 60 V N -0.225 119.685 119.914 -0.006 0.000 2.295 60 V HA -0.262 3.859 4.120 0.003 0.000 0.246 60 V C 2.549 178.633 176.094 -0.016 0.000 1.049 60 V CA 2.638 64.928 62.300 -0.017 0.000 1.024 60 V CB -0.975 30.761 31.823 -0.143 0.000 0.648 60 V HN 0.614 nan 8.190 nan 0.000 0.447 61 T N -0.288 114.246 114.554 -0.032 0.000 2.737 61 T HA -0.165 4.186 4.350 0.003 0.000 0.265 61 T C 1.580 176.277 174.700 -0.004 0.000 1.038 61 T CA 1.654 63.738 62.100 -0.025 0.000 1.144 61 T CB -0.360 68.489 68.868 -0.032 0.000 0.866 61 T HN 0.469 nan 8.240 nan 0.000 0.434 62 D N 0.736 121.140 120.400 0.006 0.000 2.269 62 D HA 0.056 4.697 4.640 0.003 0.000 0.208 62 D C 2.214 178.533 176.300 0.031 0.000 0.963 62 D CA 0.664 54.672 54.000 0.014 0.000 0.864 62 D CB -0.650 40.157 40.800 0.012 0.000 0.936 62 D HN 0.464 nan 8.370 nan 0.000 0.505 63 G N 1.847 110.677 108.800 0.049 0.000 2.453 63 G HA2 -0.259 3.702 3.960 0.003 0.000 0.215 63 G HA3 -0.259 3.702 3.960 0.003 0.000 0.215 63 G C 1.643 176.629 174.900 0.144 0.000 1.201 63 G CA 1.243 46.397 45.100 0.090 0.000 0.784 63 G HN 0.369 nan 8.290 nan 0.000 0.545 64 M N 0.216 119.866 119.600 0.082 0.000 2.279 64 M HA 0.286 4.768 4.480 0.003 0.000 0.264 64 M C 2.456 178.828 176.300 0.121 0.000 1.062 64 M CA 1.738 57.081 55.300 0.072 0.000 1.099 64 M CB -0.252 32.284 32.600 -0.106 0.000 1.394 64 M HN 0.146 nan 8.290 nan 0.000 0.426 65 A N 0.310 123.166 122.820 0.060 0.000 2.066 65 A HA 0.014 4.335 4.320 0.003 0.000 0.218 65 A C 2.160 179.761 177.584 0.028 0.000 1.157 65 A CA 1.535 53.593 52.037 0.035 0.000 0.670 65 A CB -0.591 18.416 19.000 0.012 0.000 0.804 65 A HN 0.600 nan 8.150 nan 0.000 0.453 66 S N -0.934 114.785 115.700 0.031 0.000 2.562 66 S HA 0.402 4.874 4.470 0.003 0.000 0.221 66 S C 1.075 175.599 174.600 -0.127 0.000 0.975 66 S CA 0.603 58.783 58.200 -0.032 0.000 0.918 66 S CB -0.404 62.779 63.200 -0.028 0.000 0.772 66 S HN 1.584 nan 8.310 nan 0.000 0.531 67 G N 1.045 109.735 108.800 -0.183 0.000 2.814 67 G HA2 -0.216 3.745 3.960 0.003 0.000 0.677 67 G HA3 -0.216 3.745 3.960 0.003 0.000 0.677 67 G C 0.255 174.591 174.900 -0.940 0.000 1.429 67 G CA -0.193 44.640 45.100 -0.444 0.000 0.868 67 G HN 0.299 nan 8.290 nan 0.000 0.553 68 L N 0.286 120.943 121.223 -0.943 0.000 2.083 68 L HA -0.010 4.332 4.340 0.003 0.000 0.209 68 L C 2.841 179.508 176.870 -0.339 0.000 1.083 68 L CA 2.612 57.009 54.840 -0.739 0.000 0.752 68 L CB -0.255 41.644 42.059 -0.267 0.000 0.899 68 L HN 0.845 nan 8.230 nan 0.000 0.433 69 D N -1.082 119.181 120.400 -0.229 0.000 2.310 69 D HA -0.200 4.441 4.640 0.003 0.000 0.212 69 D C 1.126 177.357 176.300 -0.114 0.000 0.965 69 D CA 0.816 54.742 54.000 -0.123 0.000 0.879 69 D CB -0.137 40.611 40.800 -0.085 0.000 0.921 69 D HN 0.283 nan 8.370 nan 0.000 0.510 70 K N 0.599 120.897 120.400 -0.169 0.000 2.397 70 K HA 0.037 4.358 4.320 0.003 0.000 0.202 70 K C -0.187 176.341 176.600 -0.120 0.000 1.022 70 K CA -0.154 56.060 56.287 -0.121 0.000 1.141 70 K CB 0.357 32.788 32.500 -0.114 0.000 0.857 70 K HN 0.015 nan 8.250 nan 0.000 0.514 71 D N 0.347 120.661 120.400 -0.143 0.000 2.945 71 D HA -0.216 4.425 4.640 0.003 0.000 0.225 71 D C -0.718 175.605 176.300 0.037 0.000 1.158 71 D CA 0.605 54.582 54.000 -0.037 0.000 0.805 71 D CB -1.713 39.112 40.800 0.042 0.000 1.098 71 D HN 0.305 nan 8.370 nan 0.000 0.426 72 Y N -2.136 118.157 120.300 -0.012 0.000 3.168 72 Y HA -0.255 4.297 4.550 0.003 0.000 0.207 72 Y C 0.477 176.360 175.900 -0.027 0.000 1.280 72 Y CA 0.622 58.700 58.100 -0.037 0.000 1.235 72 Y CB -1.473 36.955 38.460 -0.054 0.000 1.370 72 Y HN 0.364 nan 8.280 nan 0.000 0.537 73 L N 0.185 121.425 121.223 0.028 0.000 2.431 73 L HA 0.357 4.698 4.340 0.003 0.000 0.266 73 L C 0.107 176.955 176.870 -0.037 0.000 0.978 73 L CA -1.177 53.650 54.840 -0.021 0.000 0.822 73 L CB 2.191 44.161 42.059 -0.148 0.000 1.310 73 L HN 0.072 nan 8.230 nan 0.000 0.409 74 K N 5.200 125.590 120.400 -0.017 0.000 2.416 74 K HA 0.202 4.524 4.320 0.003 0.000 0.283 74 K C -2.166 174.418 176.600 -0.027 0.000 1.037 74 K CA -1.140 55.138 56.287 -0.015 0.000 0.995 74 K CB 0.727 33.227 32.500 0.000 0.000 0.938 74 K HN 0.202 nan 8.250 nan 0.000 0.475 75 P HA -0.070 nan 4.420 nan 0.000 0.264 75 P C -1.061 176.243 177.300 0.006 0.000 1.193 75 P CA 0.435 63.529 63.100 -0.010 0.000 0.763 75 P CB 0.374 32.070 31.700 -0.005 0.000 0.810 76 D N -0.403 120.010 120.400 0.022 0.000 2.699 76 D HA -0.158 4.484 4.640 0.003 0.000 0.239 76 D C -0.137 176.180 176.300 0.029 0.000 1.136 76 D CA 0.973 54.994 54.000 0.035 0.000 0.668 76 D CB -1.032 39.786 40.800 0.030 0.000 1.060 76 D HN 0.501 nan 8.370 nan 0.000 0.429 77 D N 0.560 120.974 120.400 0.024 0.000 2.342 77 D HA 0.080 4.722 4.640 0.003 0.000 0.260 77 D C 1.429 177.752 176.300 0.038 0.000 1.278 77 D CA 0.292 54.307 54.000 0.024 0.000 0.910 77 D CB 0.793 41.602 40.800 0.014 0.000 1.079 77 D HN 0.170 nan 8.370 nan 0.000 0.496 78 S N 4.176 119.897 115.700 0.036 0.000 2.407 78 S HA -0.271 4.201 4.470 0.003 0.000 0.235 78 S C 1.609 176.237 174.600 0.047 0.000 1.036 78 S CA 0.927 59.151 58.200 0.040 0.000 1.013 78 S CB -0.153 63.067 63.200 0.033 0.000 0.820 78 S HN 0.570 nan 8.310 nan 0.000 0.476 79 R N 0.606 121.135 120.500 0.049 0.000 2.236 79 R HA 0.227 4.568 4.340 0.003 0.000 0.208 79 R C -0.138 176.203 176.300 0.068 0.000 1.036 79 R CA 0.233 56.369 56.100 0.061 0.000 1.001 79 R CB -0.195 30.141 30.300 0.060 0.000 0.896 79 R HN 0.267 nan 8.270 nan 0.000 0.464 80 V N 1.910 121.859 119.914 0.058 0.000 2.455 80 V HA 0.058 4.179 4.120 0.003 0.000 0.273 80 V C 1.361 177.474 176.094 0.032 0.000 1.045 80 V CA 0.123 62.450 62.300 0.045 0.000 0.976 80 V CB 1.221 33.080 31.823 0.059 0.000 0.993 80 V HN 0.186 nan 8.190 nan 0.000 0.475 81 I N 3.610 124.163 120.570 -0.029 0.000 2.480 81 I HA 0.236 4.408 4.170 0.003 0.000 0.251 81 I C 1.060 177.104 176.117 -0.121 0.000 1.124 81 I CA 1.067 62.325 61.300 -0.070 0.000 1.444 81 I CB 0.159 38.080 38.000 -0.132 0.000 1.098 81 I HN 0.705 nan 8.210 nan 0.000 0.428 82 A N -0.111 122.604 122.820 -0.175 0.000 2.612 82 A HA 0.716 5.038 4.320 0.003 0.000 0.293 82 A C -1.441 176.155 177.584 0.020 0.000 1.075 82 A CA -0.411 51.541 52.037 -0.142 0.000 0.680 82 A CB 1.046 19.783 19.000 -0.438 0.000 1.279 82 A HN 0.459 nan 8.150 nan 0.000 0.411 83 H N -1.788 117.326 119.070 0.074 0.000 3.094 83 H HA 0.704 5.261 4.556 0.002 0.000 0.346 83 H C -0.191 175.240 175.328 0.172 0.000 1.238 83 H CA -0.107 56.019 56.048 0.129 0.000 1.209 83 H CB 0.512 30.299 29.762 0.042 0.000 1.911 83 H HN 0.919 nan 8.280 nan 0.000 0.540 84 T N -0.750 113.999 114.554 0.326 0.000 2.865 84 T HA 0.436 4.788 4.350 0.003 0.000 0.302 84 T C 0.193 175.079 174.700 0.310 0.000 1.078 84 T CA -0.781 61.454 62.100 0.225 0.000 0.942 84 T CB 0.766 69.770 68.868 0.227 0.000 1.387 84 T HN 0.868 nan 8.240 nan 0.000 0.557 85 K N -0.556 119.977 120.400 0.222 0.000 2.267 85 K HA 0.648 4.969 4.320 0.003 0.000 0.236 85 K C -0.871 175.850 176.600 0.202 0.000 1.030 85 K CA -1.097 55.318 56.287 0.213 0.000 0.930 85 K CB 0.666 33.254 32.500 0.147 0.000 1.182 85 K HN 0.391 nan 8.250 nan 0.000 0.474 86 L N 2.277 123.610 121.223 0.184 0.000 2.319 86 L HA 0.313 4.654 4.340 0.003 0.000 0.280 86 L C -0.378 176.577 176.870 0.142 0.000 1.099 86 L CA -0.091 54.869 54.840 0.200 0.000 0.828 86 L CB 0.261 42.459 42.059 0.231 0.000 1.150 86 L HN 0.648 nan 8.230 nan 0.000 0.442 87 I N 1.670 122.318 120.570 0.131 0.000 2.740 87 I HA 0.916 5.087 4.170 0.003 0.000 0.303 87 I C 0.225 176.356 176.117 0.023 0.000 1.044 87 I CA -0.633 60.715 61.300 0.081 0.000 1.064 87 I CB 1.910 39.965 38.000 0.092 0.000 1.249 87 I HN 0.589 nan 8.210 nan 0.000 0.433 88 G N 1.838 110.640 108.800 0.003 0.000 2.753 88 G HA2 0.393 4.355 3.960 0.003 0.000 0.285 88 G HA3 0.393 4.355 3.960 0.003 0.000 0.285 88 G C -0.571 174.315 174.900 -0.024 0.000 1.344 88 G CA -0.788 44.286 45.100 -0.044 0.000 1.050 88 G HN 0.824 nan 8.290 nan 0.000 0.532 89 S N -1.130 114.550 115.700 -0.034 0.000 2.711 89 S HA 0.276 4.747 4.470 0.003 0.000 0.320 89 S C 1.840 176.441 174.600 0.003 0.000 1.240 89 S CA 1.721 59.912 58.200 -0.014 0.000 1.034 89 S CB -0.404 62.787 63.200 -0.015 0.000 0.741 89 S HN 2.458 nan 8.310 nan 0.000 0.496 90 G N 3.755 112.561 108.800 0.011 0.000 2.435 90 G HA2 -0.290 3.672 3.960 0.003 0.000 0.245 90 G HA3 -0.290 3.672 3.960 0.003 0.000 0.245 90 G C 0.010 174.921 174.900 0.017 0.000 1.073 90 G CA 0.671 45.779 45.100 0.013 0.000 0.638 90 G HN 0.802 nan 8.290 nan 0.000 0.521 91 E N 0.557 120.769 120.200 0.021 0.000 2.392 91 E HA 0.584 4.936 4.350 0.003 0.000 0.259 91 E C 0.167 176.788 176.600 0.035 0.000 1.108 91 E CA 0.118 56.533 56.400 0.026 0.000 0.916 91 E CB 0.917 30.636 29.700 0.031 0.000 0.989 91 E HN 0.413 nan 8.360 nan 0.000 0.432 92 K N 1.032 121.449 120.400 0.028 0.000 2.508 92 K HA 0.388 4.709 4.320 0.003 0.000 0.260 92 K C -1.944 174.668 176.600 0.021 0.000 0.949 92 K CA -0.539 55.762 56.287 0.024 0.000 0.834 92 K CB 1.854 34.357 32.500 0.005 0.000 1.365 92 K HN 0.432 nan 8.250 nan 0.000 0.437 93 D N 0.343 120.753 120.400 0.017 0.000 2.654 93 D HA 0.479 5.120 4.640 0.003 0.000 0.231 93 D C -1.757 174.531 176.300 -0.021 0.000 1.239 93 D CA -0.279 53.729 54.000 0.012 0.000 0.790 93 D CB 2.004 42.833 40.800 0.047 0.000 1.480 93 D HN 0.500 nan 8.370 nan 0.000 0.442 94 S N 0.231 115.909 115.700 -0.036 0.000 2.632 94 S HA 0.809 5.280 4.470 0.003 0.000 0.289 94 S C -1.357 173.213 174.600 -0.049 0.000 1.115 94 S CA -0.882 57.273 58.200 -0.076 0.000 0.889 94 S CB 1.879 65.019 63.200 -0.099 0.000 1.116 94 S HN 0.533 nan 8.310 nan 0.000 0.486 95 V N 0.891 120.770 119.914 -0.058 0.000 2.760 95 V HA 0.744 4.865 4.120 0.003 0.000 0.309 95 V C -1.330 174.783 176.094 0.032 0.000 1.077 95 V CA -0.073 62.230 62.300 0.005 0.000 0.910 95 V CB 2.221 34.076 31.823 0.054 0.000 1.008 95 V HN 1.049 nan 8.190 nan 0.000 0.424 96 T N 7.624 122.206 114.554 0.048 0.000 2.812 96 T HA 0.716 5.068 4.350 0.003 0.000 0.282 96 T C -0.873 173.902 174.700 0.124 0.000 0.990 96 T CA -0.101 62.003 62.100 0.006 0.000 0.960 96 T CB 0.804 69.633 68.868 -0.065 0.000 0.948 96 T HN 0.665 nan 8.240 nan 0.000 0.438 97 F N 0.050 120.011 119.950 0.018 0.000 2.593 97 F HA 0.772 5.301 4.527 0.002 0.000 0.320 97 F C -0.318 175.502 175.800 0.033 0.000 1.060 97 F CA -1.743 56.274 58.000 0.028 0.000 0.940 97 F CB 0.663 39.694 39.000 0.051 0.000 1.268 97 F HN 0.246 nan 8.300 nan 0.000 0.475 98 D N 1.012 121.503 120.400 0.151 0.000 2.348 98 D HA 0.167 4.808 4.640 0.003 0.000 0.253 98 D C 0.893 177.232 176.300 0.065 0.000 1.161 98 D CA -0.057 53.975 54.000 0.053 0.000 0.876 98 D CB 1.816 42.656 40.800 0.067 0.000 1.160 98 D HN 0.437 nan 8.370 nan 0.000 0.459 99 V N 3.188 123.083 119.914 -0.031 0.000 2.759 99 V HA -0.188 3.934 4.120 0.003 0.000 0.256 99 V C 2.194 178.298 176.094 0.017 0.000 1.080 99 V CA 1.947 64.228 62.300 -0.032 0.000 1.101 99 V CB -0.552 31.223 31.823 -0.080 0.000 0.698 99 V HN 0.712 nan 8.190 nan 0.000 0.477 100 S N -0.719 114.997 115.700 0.027 0.000 2.603 100 S HA -0.062 4.410 4.470 0.003 0.000 0.229 100 S C 1.642 176.274 174.600 0.053 0.000 0.972 100 S CA 0.487 58.708 58.200 0.035 0.000 0.935 100 S CB -0.293 62.924 63.200 0.029 0.000 0.769 100 S HN 0.520 nan 8.310 nan 0.000 0.536 101 K N 0.669 121.113 120.400 0.072 0.000 2.432 101 K HA 0.253 4.575 4.320 0.003 0.000 0.196 101 K C 0.231 176.867 176.600 0.060 0.000 1.038 101 K CA 0.254 56.587 56.287 0.077 0.000 0.986 101 K CB -0.153 32.408 32.500 0.102 0.000 0.782 101 K HN 0.482 nan 8.250 nan 0.000 0.485 102 L N 1.995 123.239 121.223 0.033 0.000 2.325 102 L HA 0.297 4.639 4.340 0.003 0.000 0.278 102 L C -0.009 176.927 176.870 0.110 0.000 1.023 102 L CA -0.888 53.952 54.840 -0.000 0.000 0.811 102 L CB 1.537 43.482 42.059 -0.190 0.000 1.249 102 L HN -0.051 nan 8.230 nan 0.000 0.431 103 K N 1.134 121.669 120.400 0.226 0.000 2.208 103 K HA 0.538 4.860 4.320 0.003 0.000 0.247 103 K C -0.727 175.989 176.600 0.192 0.000 0.953 103 K CA -0.908 55.474 56.287 0.159 0.000 0.837 103 K CB 2.045 34.619 32.500 0.124 0.000 1.131 103 K HN 0.617 nan 8.250 nan 0.000 0.431 104 E N 0.477 120.748 120.200 0.119 0.000 2.342 104 E HA 0.423 4.775 4.350 0.003 0.000 0.257 104 E C 0.536 177.182 176.600 0.077 0.000 1.150 104 E CA -0.459 56.008 56.400 0.112 0.000 0.926 104 E CB 0.777 30.518 29.700 0.068 0.000 1.074 104 E HN 0.825 nan 8.360 nan 0.000 0.449 105 G N 0.617 109.452 108.800 0.057 0.000 3.586 105 G HA2 -0.376 3.585 3.960 0.003 0.000 0.212 105 G HA3 -0.376 3.585 3.960 0.003 0.000 0.212 105 G C 0.222 175.109 174.900 -0.022 0.000 1.411 105 G CA 0.216 45.327 45.100 0.018 0.000 0.898 105 G HN 0.773 nan 8.290 nan 0.000 0.575 106 E N 1.604 121.769 120.200 -0.058 0.000 2.467 106 E HA 0.323 4.675 4.350 0.003 0.000 0.264 106 E C 0.353 176.725 176.600 -0.380 0.000 1.020 106 E CA 0.223 56.488 56.400 -0.226 0.000 0.945 106 E CB 0.234 29.767 29.700 -0.279 0.000 0.942 106 E HN 0.514 nan 8.360 nan 0.000 0.449 107 Q N 2.411 121.961 119.800 -0.417 0.000 2.257 107 Q HA 0.274 4.616 4.340 0.003 0.000 0.255 107 Q C -1.678 174.023 176.000 -0.498 0.000 0.920 107 Q CA -0.519 55.098 55.803 -0.310 0.000 0.927 107 Q CB 0.715 29.366 28.738 -0.145 0.000 1.229 107 Q HN 0.436 nan 8.270 nan 0.000 0.433 108 Y N 1.714 122.044 120.300 0.051 0.000 2.570 108 Y HA 0.571 5.122 4.550 0.002 0.000 0.345 108 Y C -0.170 175.783 175.900 0.089 0.000 1.014 108 Y CA -1.071 57.066 58.100 0.063 0.000 1.063 108 Y CB 1.813 40.309 38.460 0.060 0.000 1.272 108 Y HN 0.447 nan 8.280 nan 0.000 0.477 109 M N 3.144 122.909 119.600 0.275 0.000 2.457 109 M HA 0.405 4.886 4.480 0.003 0.000 0.300 109 M C -1.256 175.174 176.300 0.216 0.000 1.141 109 M CA -0.898 54.538 55.300 0.227 0.000 0.901 109 M CB 1.782 34.502 32.600 0.199 0.000 1.687 109 M HN 0.639 nan 8.290 nan 0.000 0.449 110 F N 1.601 121.535 119.950 -0.027 0.000 2.492 110 F HA 0.975 5.503 4.527 0.002 0.000 0.327 110 F C -1.023 174.717 175.800 -0.100 0.000 1.079 110 F CA -1.210 56.485 58.000 -0.508 0.000 0.967 110 F CB 1.104 39.656 39.000 -0.746 0.000 1.169 110 F HN 0.518 nan 8.300 nan 0.000 0.472 111 F N 0.011 119.918 119.950 -0.073 0.000 2.807 111 F HA 0.539 5.067 4.527 0.002 0.000 0.316 111 F C -1.554 174.393 175.800 0.245 0.000 1.162 111 F CA -1.982 56.094 58.000 0.128 0.000 0.910 111 F CB 0.367 39.361 39.000 -0.010 0.000 1.314 111 F HN 0.836 nan 8.300 nan 0.000 0.454 112 C N 1.643 121.207 119.300 0.439 0.000 2.330 112 C HA 0.623 5.084 4.460 0.003 0.000 0.344 112 C C 1.360 176.563 174.990 0.355 0.000 1.273 112 C CA 0.623 59.852 59.018 0.351 0.000 1.879 112 C CB 0.372 28.234 27.740 0.204 0.000 2.376 112 C HN 0.990 nan 8.230 nan 0.000 0.534 113 T N 2.306 117.042 114.554 0.304 0.000 3.086 113 T HA 0.142 4.494 4.350 0.003 0.000 0.250 113 T C 0.296 175.039 174.700 0.072 0.000 1.074 113 T CA -0.203 62.035 62.100 0.230 0.000 0.988 113 T CB -0.312 68.695 68.868 0.232 0.000 0.988 113 T HN 0.625 nan 8.240 nan 0.000 0.530 114 F N 3.991 123.880 119.950 -0.102 0.000 2.608 114 F HA 0.284 4.813 4.527 0.004 0.000 0.380 114 F C -2.259 173.214 175.800 -0.545 0.000 1.083 114 F CA -2.442 55.261 58.000 -0.496 0.000 1.266 114 F CB 0.236 38.894 39.000 -0.571 0.000 1.076 114 F HN -0.055 nan 8.300 nan 0.000 0.574 115 P HA 0.000 nan 4.420 nan 0.000 0.255 115 P C 0.504 177.749 177.300 -0.092 0.000 1.141 115 P CA 2.057 64.844 63.100 -0.521 0.000 0.767 115 P CB -0.091 31.175 31.700 -0.723 0.000 0.726 116 G N 2.403 111.201 108.800 -0.002 0.000 2.234 116 G HA2 -0.351 3.610 3.960 0.003 0.000 0.260 116 G HA3 -0.351 3.610 3.960 0.003 0.000 0.260 116 G C 1.128 176.151 174.900 0.205 0.000 0.987 116 G CA 0.336 45.495 45.100 0.097 0.000 0.625 116 G HN 0.653 nan 8.290 nan 0.000 0.532 117 H N 0.978 120.088 119.070 0.066 0.000 2.395 117 H HA -0.025 4.532 4.556 0.003 0.000 0.299 117 H C 2.951 178.272 175.328 -0.012 0.000 1.070 117 H CA 1.344 57.417 56.048 0.043 0.000 1.356 117 H CB 0.081 29.913 29.762 0.116 0.000 1.401 117 H HN 0.643 nan 8.280 nan 0.000 0.524 118 S N 0.977 116.755 115.700 0.130 0.000 2.465 118 S HA -0.126 4.346 4.470 0.003 0.000 0.241 118 S C 2.258 176.849 174.600 -0.016 0.000 1.000 118 S CA 0.666 58.904 58.200 0.062 0.000 0.964 118 S CB -0.208 63.001 63.200 0.015 0.000 0.763 118 S HN 0.431 nan 8.310 nan 0.000 0.512 119 A N 1.689 124.496 122.820 -0.022 0.000 1.969 119 A HA 0.217 4.539 4.320 0.003 0.000 0.218 119 A C 2.196 179.750 177.584 -0.050 0.000 1.169 119 A CA 1.201 53.212 52.037 -0.043 0.000 0.635 119 A CB -0.484 18.496 19.000 -0.033 0.000 0.810 119 A HN 0.572 nan 8.150 nan 0.000 0.445 120 L N -1.957 119.229 121.223 -0.062 0.000 2.425 120 L HA 0.245 4.587 4.340 0.003 0.000 0.215 120 L C 0.731 177.534 176.870 -0.111 0.000 1.065 120 L CA 0.092 54.880 54.840 -0.087 0.000 0.842 120 L CB -0.193 41.797 42.059 -0.114 0.000 1.033 120 L HN 0.248 nan 8.230 nan 0.000 0.474 121 M N 3.222 122.734 119.600 -0.146 0.000 2.589 121 M HA 0.263 4.745 4.480 0.003 0.000 0.340 121 M C -0.695 175.626 176.300 0.035 0.000 1.308 121 M CA -0.003 55.156 55.300 -0.235 0.000 1.332 121 M CB 0.293 32.537 32.600 -0.594 0.000 1.219 121 M HN 0.020 nan 8.290 nan 0.000 0.467 122 K N 1.350 121.777 120.400 0.045 0.000 2.607 122 K HA 0.911 5.232 4.320 0.003 0.000 0.287 122 K C -1.245 175.118 176.600 -0.396 0.000 0.996 122 K CA -0.629 55.604 56.287 -0.090 0.000 0.876 122 K CB 1.571 34.047 32.500 -0.040 0.000 1.496 122 K HN 0.518 nan 8.250 nan 0.000 0.415 123 G N -0.194 108.107 108.800 -0.831 0.000 2.488 123 G HA2 0.516 4.478 3.960 0.003 0.000 0.301 123 G HA3 0.516 4.478 3.960 0.003 0.000 0.301 123 G C -1.385 173.288 174.900 -0.379 0.000 1.339 123 G CA -0.144 44.556 45.100 -0.666 0.000 0.803 123 G HN 0.970 nan 8.290 nan 0.000 0.482 124 T N -1.996 112.590 114.554 0.053 0.000 2.943 124 T HA 0.756 5.108 4.350 0.003 0.000 0.284 124 T C -0.587 174.357 174.700 0.407 0.000 1.015 124 T CA -0.669 61.556 62.100 0.208 0.000 1.042 124 T CB 1.975 70.923 68.868 0.133 0.000 1.055 124 T HN 0.990 nan 8.240 nan 0.000 0.500 125 L N 1.331 122.766 121.223 0.354 0.000 2.409 125 L HA 0.679 5.020 4.340 0.003 0.000 0.272 125 L C -0.986 176.040 176.870 0.260 0.000 0.980 125 L CA -0.238 54.779 54.840 0.295 0.000 0.826 125 L CB 2.172 44.400 42.059 0.281 0.000 1.268 125 L HN 0.967 nan 8.230 nan 0.000 0.407 126 T N 4.851 119.501 114.554 0.160 0.000 2.861 126 T HA 0.433 4.785 4.350 0.003 0.000 0.287 126 T C -0.841 173.900 174.700 0.067 0.000 1.003 126 T CA -0.459 61.732 62.100 0.153 0.000 0.977 126 T CB 1.731 70.665 68.868 0.109 0.000 0.996 126 T HN 0.439 nan 8.240 nan 0.000 0.448 127 L N 3.384 124.659 121.223 0.087 0.000 2.313 127 L HA 0.675 5.016 4.340 0.003 0.000 0.282 127 L C -0.052 176.835 176.870 0.028 0.000 1.092 127 L CA 0.420 55.270 54.840 0.017 0.000 0.831 127 L CB 0.112 42.197 42.059 0.043 0.000 1.159 127 L HN 0.602 nan 8.230 nan 0.000 0.442 128 K N 0.000 120.402 120.400 0.003 0.000 2.780 128 K HA 0.000 4.322 4.320 0.003 0.000 0.191 128 K CA 0.000 56.295 56.287 0.014 0.000 0.838 128 K CB 0.000 32.511 32.500 0.019 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543