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 3kiq_1_e DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.160 176.300 -0.234 0.000 2.045 5 D CA 0.000 53.965 54.000 -0.059 0.000 0.868 5 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 6 F N 0.833 120.795 119.950 0.019 0.000 3.084 6 F HA 0.411 4.938 4.527 0.000 0.000 0.232 6 F C 2.070 177.880 175.800 0.017 0.000 1.511 6 F CA -0.723 57.288 58.000 0.017 0.000 0.942 6 F CB -0.630 38.382 39.000 0.020 0.000 1.935 6 F HN 0.424 nan 8.300 nan 0.000 0.403 7 E N 0.381 120.744 120.200 0.271 0.000 2.004 7 E HA -0.026 4.324 4.350 0.000 0.000 0.194 7 E C -0.510 176.156 176.600 0.110 0.000 0.981 7 E CA 1.306 57.789 56.400 0.138 0.000 0.842 7 E CB 0.049 29.810 29.700 0.102 0.000 0.796 7 E HN 0.392 nan 8.360 nan 0.000 0.477 8 E N -0.417 119.836 120.200 0.088 0.000 6.247 8 E HA -0.159 4.191 4.350 0.000 0.000 0.184 8 E C -1.377 175.252 176.600 0.048 0.000 1.139 8 E CA 0.186 56.626 56.400 0.067 0.000 1.420 8 E CB -0.860 28.889 29.700 0.082 0.000 0.963 8 E HN 0.127 nan 8.360 nan 0.000 0.328 9 K N 5.037 125.459 120.400 0.038 0.000 2.463 9 K HA 0.391 4.711 4.320 0.000 0.000 0.255 9 K C 0.263 176.882 176.600 0.030 0.000 0.942 9 K CA -0.916 55.390 56.287 0.031 0.000 0.814 9 K CB 0.832 33.348 32.500 0.027 0.000 1.122 9 K HN 0.371 nan 8.250 nan 0.000 0.425 10 M N 5.558 125.177 119.600 0.031 0.000 2.216 10 M HA 0.213 4.693 4.480 0.000 0.000 0.356 10 M C 0.002 176.323 176.300 0.034 0.000 1.205 10 M CA 0.174 55.495 55.300 0.035 0.000 1.122 10 M CB 0.638 33.258 32.600 0.033 0.000 1.571 10 M HN 0.693 nan 8.290 nan 0.000 0.464 11 I N 2.749 123.342 120.570 0.039 0.000 2.206 11 I HA -0.019 4.151 4.170 0.000 0.000 0.239 11 I C 0.782 176.922 176.117 0.039 0.000 1.078 11 I CA 0.840 62.159 61.300 0.032 0.000 1.367 11 I CB -0.126 37.890 38.000 0.026 0.000 1.078 11 I HN 0.725 nan 8.210 nan 0.000 0.413 12 L N -0.740 120.518 121.223 0.059 0.000 2.479 12 L HA 0.634 4.974 4.340 0.000 0.000 0.255 12 L C -1.232 175.695 176.870 0.096 0.000 1.026 12 L CA -0.927 53.954 54.840 0.067 0.000 0.842 12 L CB 1.819 43.913 42.059 0.059 0.000 1.444 12 L HN -0.021 nan 8.230 nan 0.000 0.409 13 I N 1.605 122.233 120.570 0.096 0.000 2.534 13 I HA 0.573 4.743 4.170 0.000 0.000 0.288 13 I C -0.609 175.586 176.117 0.131 0.000 1.077 13 I CA -0.518 60.854 61.300 0.120 0.000 1.051 13 I CB 2.305 40.370 38.000 0.107 0.000 1.234 13 I HN 0.798 nan 8.210 nan 0.000 0.425 14 R N 4.858 125.448 120.500 0.149 0.000 2.575 14 R HA 0.578 4.918 4.340 0.000 0.000 0.293 14 R C -0.814 175.518 176.300 0.052 0.000 0.983 14 R CA -0.951 55.211 56.100 0.104 0.000 0.887 14 R CB 2.039 32.398 30.300 0.098 0.000 1.184 14 R HN 0.553 nan 8.270 nan 0.000 0.445 15 R N 3.082 123.559 120.500 -0.039 0.000 2.593 15 R HA 0.080 4.420 4.340 0.000 0.000 0.282 15 R C -0.097 176.131 176.300 -0.121 0.000 1.300 15 R CA -0.018 55.916 56.100 -0.276 0.000 1.221 15 R CB 0.391 30.476 30.300 -0.357 0.000 1.157 15 R HN 0.907 nan 8.270 nan 0.000 0.555 16 T N 0.301 114.799 114.554 -0.092 0.000 2.715 16 T HA 0.655 5.005 4.350 0.000 0.000 0.320 16 T C 0.140 174.801 174.700 -0.066 0.000 1.046 16 T CA -0.160 61.917 62.100 -0.039 0.000 0.983 16 T CB 1.290 70.157 68.868 -0.000 0.000 1.183 16 T HN 0.569 nan 8.240 nan 0.000 0.522 17 A N 0.464 123.220 122.820 -0.106 0.000 2.581 17 A HA 0.626 4.946 4.320 0.000 0.000 0.294 17 A C -0.697 176.773 177.584 -0.189 0.000 1.035 17 A CA -1.218 50.680 52.037 -0.232 0.000 0.684 17 A CB 0.940 19.650 19.000 -0.483 0.000 1.282 17 A HN 1.198 nan 8.150 nan 0.000 0.417 18 R N 1.137 121.513 120.500 -0.206 0.000 2.892 18 R HA 0.895 5.235 4.340 0.000 0.000 0.265 18 R C -0.785 175.415 176.300 -0.167 0.000 1.025 18 R CA -0.951 55.066 56.100 -0.139 0.000 0.982 18 R CB 1.043 31.293 30.300 -0.084 0.000 1.185 18 R HN 0.540 nan 8.270 nan 0.000 0.484 19 M N 1.064 120.595 119.600 -0.116 0.000 2.471 19 M HA 0.372 4.852 4.480 0.000 0.000 0.309 19 M C -0.463 175.793 176.300 -0.073 0.000 1.186 19 M CA -0.307 54.931 55.300 -0.105 0.000 1.008 19 M CB 1.472 34.024 32.600 -0.080 0.000 1.551 19 M HN 0.672 nan 8.290 nan 0.000 0.477 20 Q N 0.946 120.709 119.800 -0.062 0.000 2.507 20 Q HA 0.343 4.683 4.340 0.000 0.000 0.248 20 Q C -1.591 174.391 176.000 -0.029 0.000 0.941 20 Q CA -0.311 55.468 55.803 -0.039 0.000 1.003 20 Q CB 1.638 30.356 28.738 -0.034 0.000 1.517 20 Q HN 0.898 nan 8.270 nan 0.000 0.443 21 A N 1.851 124.659 122.820 -0.020 0.000 2.522 21 A HA 0.315 4.635 4.320 0.000 0.000 0.275 21 A C 1.204 178.782 177.584 -0.009 0.000 1.058 21 A CA 1.939 53.968 52.037 -0.014 0.000 0.880 21 A CB -1.151 17.844 19.000 -0.009 0.000 0.946 21 A HN 1.454 nan 8.150 nan 0.000 0.526 22 G N 0.916 109.710 108.800 -0.009 0.000 2.797 22 G HA2 0.437 4.397 3.960 0.000 0.000 0.195 22 G HA3 0.437 4.397 3.960 0.000 0.000 0.195 22 G C 0.939 175.838 174.900 -0.001 0.000 1.026 22 G CA 0.637 45.736 45.100 -0.001 0.000 0.759 22 G HN 2.698 nan 8.290 nan 0.000 0.475 23 G N -0.474 108.317 108.800 -0.015 0.000 2.323 23 G HA2 0.591 4.551 3.960 0.000 0.000 0.291 23 G HA3 0.591 4.551 3.960 0.000 0.000 0.291 23 G C -1.239 173.617 174.900 -0.074 0.000 1.278 23 G CA 0.001 45.088 45.100 -0.022 0.000 0.860 23 G HN 1.027 nan 8.290 nan 0.000 0.504 24 R N -0.143 120.279 120.500 -0.130 0.000 2.338 24 R HA 0.770 5.110 4.340 0.000 0.000 0.317 24 R C -0.317 175.730 176.300 -0.422 0.000 0.968 24 R CA -0.868 55.043 56.100 -0.315 0.000 0.849 24 R CB 2.217 32.249 30.300 -0.446 0.000 1.128 24 R HN 0.483 nan 8.270 nan 0.000 0.448 25 R N 2.889 123.187 120.500 -0.335 0.000 2.312 25 R HA 0.351 4.692 4.340 0.000 0.000 0.311 25 R C -0.977 175.152 176.300 -0.285 0.000 1.004 25 R CA -0.299 55.707 56.100 -0.157 0.000 0.902 25 R CB 0.686 30.961 30.300 -0.042 0.000 1.073 25 R HN 0.521 nan 8.270 nan 0.000 0.457 26 F N 1.888 121.820 119.950 -0.030 0.000 2.452 26 F HA 0.657 5.184 4.527 0.000 0.000 0.353 26 F C 0.517 176.281 175.800 -0.060 0.000 1.089 26 F CA -0.734 57.208 58.000 -0.097 0.000 1.080 26 F CB 0.783 39.666 39.000 -0.196 0.000 1.399 26 F HN 0.370 nan 8.300 nan 0.000 0.492 27 R N -0.475 120.062 120.500 0.063 0.000 2.765 27 R HA 0.519 4.859 4.340 0.000 0.000 0.277 27 R C -2.463 173.776 176.300 -0.101 0.000 1.028 27 R CA -0.614 55.555 56.100 0.115 0.000 0.860 27 R CB 1.108 31.463 30.300 0.092 0.000 1.270 27 R HN 0.442 nan 8.270 nan 0.000 0.484 28 F N -0.275 119.703 119.950 0.047 0.000 2.577 28 F HA 0.754 5.281 4.527 0.000 0.000 0.318 28 F C 0.586 176.358 175.800 -0.048 0.000 1.065 28 F CA -0.613 57.399 58.000 0.020 0.000 0.929 28 F CB 2.623 41.624 39.000 0.001 0.000 1.237 28 F HN 0.591 nan 8.300 nan 0.000 0.468 29 G N 0.097 108.969 108.800 0.120 0.000 2.524 29 G HA2 0.755 4.715 3.960 0.000 0.000 0.310 29 G HA3 0.755 4.715 3.960 0.000 0.000 0.310 29 G C -2.020 172.792 174.900 -0.146 0.000 1.279 29 G CA -1.011 43.983 45.100 -0.176 0.000 0.974 29 G HN 0.883 nan 8.290 nan 0.000 0.484 30 A N 1.892 124.464 122.820 -0.414 0.000 2.398 30 A HA 0.681 5.001 4.320 0.000 0.000 0.301 30 A C -1.172 176.356 177.584 -0.093 0.000 1.041 30 A CA -0.546 51.414 52.037 -0.129 0.000 0.711 30 A CB 1.739 20.695 19.000 -0.073 0.000 1.240 30 A HN 0.839 nan 8.150 nan 0.000 0.420 31 L N 4.388 125.713 121.223 0.170 0.000 2.277 31 L HA 0.645 4.985 4.340 0.000 0.000 0.284 31 L C -1.372 175.567 176.870 0.115 0.000 1.028 31 L CA -0.291 54.703 54.840 0.257 0.000 0.835 31 L CB 0.904 43.130 42.059 0.279 0.000 1.215 31 L HN 0.487 nan 8.230 nan 0.000 0.425 32 V N 5.542 125.512 119.914 0.093 0.000 2.604 32 V HA 0.503 4.623 4.120 0.000 0.000 0.305 32 V C 0.043 176.168 176.094 0.053 0.000 1.043 32 V CA -0.698 61.639 62.300 0.062 0.000 0.888 32 V CB 2.395 34.250 31.823 0.054 0.000 0.995 32 V HN 0.468 nan 8.190 nan 0.000 0.429 33 V N 4.459 124.392 119.914 0.032 0.000 2.630 33 V HA 0.716 4.836 4.120 0.000 0.000 0.305 33 V C -0.347 175.745 176.094 -0.004 0.000 1.046 33 V CA -0.556 61.749 62.300 0.010 0.000 0.934 33 V CB 1.965 33.792 31.823 0.006 0.000 1.003 33 V HN 0.622 nan 8.190 nan 0.000 0.451 34 V N 2.687 122.572 119.914 -0.048 0.000 2.891 34 V HA 0.981 5.101 4.120 0.000 0.000 0.304 34 V C -0.150 175.831 176.094 -0.187 0.000 1.171 34 V CA 0.595 62.851 62.300 -0.074 0.000 0.943 34 V CB 1.924 33.707 31.823 -0.066 0.000 1.037 34 V HN 1.162 nan 8.190 nan 0.000 0.427 35 G N 3.549 112.293 108.800 -0.094 0.000 2.608 35 G HA2 0.513 4.473 3.960 0.000 0.000 0.291 35 G HA3 0.513 4.473 3.960 0.000 0.000 0.291 35 G C -0.658 174.357 174.900 0.192 0.000 1.425 35 G CA 0.236 45.283 45.100 -0.088 0.000 0.787 35 G HN 0.822 nan 8.290 nan 0.000 0.484 36 D N -1.988 118.590 120.400 0.296 0.000 2.392 36 D HA 0.131 4.771 4.640 0.000 0.000 0.206 36 D C 1.046 177.431 176.300 0.141 0.000 1.046 36 D CA -0.250 53.926 54.000 0.293 0.000 0.865 36 D CB 0.266 41.277 40.800 0.352 0.000 0.969 36 D HN 0.551 nan 8.370 nan 0.000 0.509 37 R N -0.957 119.604 120.500 0.103 0.000 3.624 37 R HA -0.117 4.223 4.340 0.000 0.000 0.315 37 R C -0.121 176.214 176.300 0.058 0.000 1.153 37 R CA 0.407 56.545 56.100 0.064 0.000 0.827 37 R CB -2.075 28.257 30.300 0.054 0.000 1.406 37 R HN 0.146 nan 8.270 nan 0.000 0.479 38 Q N -0.458 119.385 119.800 0.071 0.000 2.084 38 Q HA 0.221 4.561 4.340 0.000 0.000 0.230 38 Q C 0.908 176.941 176.000 0.055 0.000 0.806 38 Q CA 0.845 56.684 55.803 0.060 0.000 1.083 38 Q CB 1.645 30.423 28.738 0.067 0.000 1.208 38 Q HN 0.566 nan 8.270 nan 0.000 0.462 39 G N 1.596 110.425 108.800 0.047 0.000 2.141 39 G HA2 -0.244 3.716 3.960 0.000 0.000 0.231 39 G HA3 -0.244 3.716 3.960 0.000 0.000 0.231 39 G C 0.035 174.954 174.900 0.032 0.000 0.984 39 G CA -0.313 44.808 45.100 0.035 0.000 0.660 39 G HN 0.189 nan 8.290 nan 0.000 0.525 40 R N -0.061 120.463 120.500 0.040 0.000 2.422 40 R HA 0.592 4.932 4.340 0.000 0.000 0.307 40 R C -0.273 175.976 176.300 -0.085 0.000 1.004 40 R CA -0.317 55.789 56.100 0.010 0.000 0.882 40 R CB 2.261 32.621 30.300 0.100 0.000 1.164 40 R HN 0.557 nan 8.270 nan 0.000 0.489 41 V N -1.089 118.758 119.914 -0.112 0.000 3.007 41 V HA 0.976 5.096 4.120 0.000 0.000 0.311 41 V C -0.094 175.905 176.094 -0.158 0.000 1.120 41 V CA -1.031 61.176 62.300 -0.155 0.000 0.980 41 V CB 2.209 33.984 31.823 -0.080 0.000 1.033 41 V HN 0.740 nan 8.190 nan 0.000 0.429 42 G N 1.642 110.337 108.800 -0.175 0.000 2.682 42 G HA2 0.678 4.638 3.960 0.000 0.000 0.300 42 G HA3 0.678 4.638 3.960 0.000 0.000 0.300 42 G C -2.061 172.801 174.900 -0.063 0.000 1.391 42 G CA -0.779 44.248 45.100 -0.123 0.000 0.990 42 G HN 1.075 nan 8.290 nan 0.000 0.501 43 L N 1.414 122.627 121.223 -0.017 0.000 2.346 43 L HA 0.935 5.275 4.340 0.000 0.000 0.276 43 L C 0.093 177.019 176.870 0.094 0.000 1.006 43 L CA -0.612 54.255 54.840 0.045 0.000 0.817 43 L CB 1.962 44.067 42.059 0.077 0.000 1.272 43 L HN 0.832 nan 8.230 nan 0.000 0.421 44 G N 3.598 112.474 108.800 0.127 0.000 2.741 44 G HA2 0.450 4.410 3.960 0.000 0.000 0.293 44 G HA3 0.450 4.410 3.960 0.000 0.000 0.293 44 G C -2.097 172.909 174.900 0.177 0.000 1.457 44 G CA -0.419 44.778 45.100 0.160 0.000 1.098 44 G HN 0.460 nan 8.290 nan 0.000 0.536 45 F N 2.766 122.721 119.950 0.009 0.000 2.415 45 F HA 0.745 5.272 4.527 0.000 0.000 0.348 45 F C 0.378 176.083 175.800 -0.157 0.000 1.119 45 F CA -0.706 57.270 58.000 -0.040 0.000 1.069 45 F CB 1.916 40.906 39.000 -0.018 0.000 1.124 45 F HN 0.584 nan 8.300 nan 0.000 0.472 46 G N 4.999 113.388 108.800 -0.684 0.000 2.566 46 G HA2 0.569 4.529 3.960 0.000 0.000 0.311 46 G HA3 0.569 4.529 3.960 0.000 0.000 0.311 46 G C -1.746 172.820 174.900 -0.556 0.000 1.322 46 G CA -0.913 43.866 45.100 -0.536 0.000 0.969 46 G HN 0.502 nan 8.290 nan 0.000 0.490 47 K N 0.206 120.398 120.400 -0.347 0.000 2.207 47 K HA 0.867 5.187 4.320 0.000 0.000 0.255 47 K C -0.179 176.406 176.600 -0.025 0.000 0.941 47 K CA -0.299 55.882 56.287 -0.176 0.000 0.825 47 K CB 2.367 34.818 32.500 -0.081 0.000 1.119 47 K HN 0.880 nan 8.250 nan 0.000 0.430 48 A N 2.463 125.309 122.820 0.042 0.000 2.594 48 A HA 0.459 4.779 4.320 0.000 0.000 0.296 48 A C -2.533 175.141 177.584 0.150 0.000 1.056 48 A CA -1.235 50.849 52.037 0.078 0.000 0.693 48 A CB 0.956 19.986 19.000 0.049 0.000 1.278 48 A HN 0.478 nan 8.150 nan 0.000 0.408 49 P HA 0.020 nan 4.420 nan 0.000 0.234 49 P C -0.035 177.379 177.300 0.190 0.000 1.162 49 P CA 1.573 64.795 63.100 0.203 0.000 0.759 49 P CB 0.314 32.092 31.700 0.130 0.000 0.813 50 E N -2.601 117.615 120.200 0.028 0.000 2.366 50 E HA 0.195 4.545 4.350 0.000 0.000 0.278 50 E C 0.764 177.127 176.600 -0.394 0.000 0.923 50 E CA -0.603 55.631 56.400 -0.277 0.000 0.761 50 E CB 0.897 30.497 29.700 -0.168 0.000 1.231 50 E HN -0.384 nan 8.360 nan 0.000 0.443 51 V N 3.748 123.232 119.914 -0.717 0.000 2.214 51 V HA -0.171 3.949 4.120 0.000 0.000 0.247 51 V C -1.225 174.748 176.094 -0.202 0.000 1.051 51 V CA 2.352 64.373 62.300 -0.464 0.000 1.003 51 V CB -1.473 30.081 31.823 -0.449 0.000 0.635 51 V HN 0.682 nan 8.190 nan 0.000 0.447 52 P HA -0.135 nan 4.420 nan 0.000 0.214 52 P C 2.025 179.289 177.300 -0.060 0.000 1.163 52 P CA 1.399 64.445 63.100 -0.090 0.000 0.883 52 P CB -0.139 31.512 31.700 -0.082 0.000 0.788 53 L N -1.201 119.982 121.223 -0.065 0.000 2.137 53 L HA -0.268 4.072 4.340 0.000 0.000 0.213 53 L C 2.412 179.281 176.870 -0.002 0.000 1.085 53 L CA 1.751 56.575 54.840 -0.026 0.000 0.760 53 L CB -1.040 41.004 42.059 -0.024 0.000 0.893 53 L HN -0.016 nan 8.230 nan 0.000 0.434 54 A N -0.474 122.329 122.820 -0.028 0.000 1.854 54 A HA -0.124 4.196 4.320 0.000 0.000 0.214 54 A C 2.218 179.791 177.584 -0.018 0.000 1.192 54 A CA 1.655 53.676 52.037 -0.026 0.000 0.611 54 A CB -0.826 18.151 19.000 -0.040 0.000 0.832 54 A HN 0.193 nan 8.150 nan 0.000 0.442 55 V N -0.036 119.865 119.914 -0.021 0.000 2.490 55 V HA -0.270 3.850 4.120 0.000 0.000 0.250 55 V C 2.598 178.715 176.094 0.038 0.000 1.061 55 V CA 1.946 64.247 62.300 0.002 0.000 1.064 55 V CB -1.006 30.815 31.823 -0.003 0.000 0.670 55 V HN 0.528 nan 8.190 nan 0.000 0.461 56 Q N 1.041 120.861 119.800 0.034 0.000 1.975 56 Q HA -0.234 4.106 4.340 0.000 0.000 0.205 56 Q C 2.398 178.470 176.000 0.120 0.000 0.990 56 Q CA 2.067 57.901 55.803 0.052 0.000 0.845 56 Q CB -0.252 28.501 28.738 0.025 0.000 0.913 56 Q HN 0.640 nan 8.270 nan 0.000 0.420 57 K N -0.050 120.446 120.400 0.159 0.000 2.103 57 K HA -0.134 4.186 4.320 0.000 0.000 0.207 57 K C 2.092 178.932 176.600 0.401 0.000 1.048 57 K CA 1.103 57.585 56.287 0.324 0.000 0.930 57 K CB -0.233 32.497 32.500 0.383 0.000 0.716 57 K HN 0.211 nan 8.250 nan 0.000 0.444 58 A N 1.445 124.387 122.820 0.204 0.000 1.892 58 A HA -0.178 4.142 4.320 0.000 0.000 0.218 58 A C 2.438 180.128 177.584 0.177 0.000 1.188 58 A CA 2.215 54.335 52.037 0.140 0.000 0.631 58 A CB -1.418 17.603 19.000 0.034 0.000 0.822 58 A HN 0.455 nan 8.150 nan 0.000 0.447 59 G N -1.681 107.211 108.800 0.155 0.000 2.433 59 G HA2 -0.284 3.676 3.960 0.000 0.000 0.216 59 G HA3 -0.284 3.676 3.960 0.000 0.000 0.216 59 G C 1.548 176.567 174.900 0.200 0.000 1.186 59 G CA 1.332 46.519 45.100 0.146 0.000 0.779 59 G HN 0.514 nan 8.290 nan 0.000 0.543 60 Y N 1.088 121.419 120.300 0.052 0.000 2.040 60 Y HA -0.250 4.300 4.550 0.000 0.000 0.275 60 Y C 2.667 178.550 175.900 -0.028 0.000 1.171 60 Y CA 1.490 59.577 58.100 -0.022 0.000 1.123 60 Y CB -1.085 37.309 38.460 -0.110 0.000 0.963 60 Y HN 0.326 nan 8.280 nan 0.000 0.493 61 Y N -0.180 120.047 120.300 -0.122 0.000 2.207 61 Y HA -0.218 4.332 4.550 0.000 0.000 0.287 61 Y C 2.758 178.590 175.900 -0.113 0.000 1.156 61 Y CA 1.625 59.597 58.100 -0.214 0.000 1.182 61 Y CB -1.053 37.347 38.460 -0.100 0.000 0.979 61 Y HN 0.234 nan 8.280 nan 0.000 0.521 62 A N 0.425 123.318 122.820 0.122 0.000 1.940 62 A HA -0.248 4.072 4.320 0.000 0.000 0.219 62 A C 2.198 179.772 177.584 -0.017 0.000 1.176 62 A CA 1.990 54.057 52.037 0.051 0.000 0.631 62 A CB -0.541 18.489 19.000 0.050 0.000 0.814 62 A HN 0.471 nan 8.150 nan 0.000 0.446 63 R N -1.294 119.207 120.500 0.002 0.000 2.193 63 R HA 0.057 4.397 4.340 0.000 0.000 0.213 63 R C 1.851 178.140 176.300 -0.019 0.000 1.055 63 R CA 0.886 56.983 56.100 -0.005 0.000 0.995 63 R CB -0.116 30.250 30.300 0.110 0.000 0.893 63 R HN 0.424 nan 8.270 nan 0.000 0.459 64 R N 1.469 121.931 120.500 -0.063 0.000 2.788 64 R HA 0.034 4.374 4.340 0.000 0.000 0.264 64 R C -0.853 175.413 176.300 -0.057 0.000 1.267 64 R CA 0.123 56.173 56.100 -0.084 0.000 1.213 64 R CB -0.284 29.895 30.300 -0.200 0.000 1.256 64 R HN 0.009 nan 8.270 nan 0.000 0.556 65 N N 0.099 118.770 118.700 -0.049 0.000 3.261 65 N HA 0.114 4.854 4.740 0.000 0.000 0.227 65 N C -1.525 173.945 175.510 -0.067 0.000 1.338 65 N CA -0.304 52.715 53.050 -0.052 0.000 0.833 65 N CB 0.620 39.079 38.487 -0.047 0.000 1.606 65 N HN -0.003 nan 8.380 nan 0.000 0.649 66 M N 1.119 120.679 119.600 -0.066 0.000 2.704 66 M HA 0.664 5.144 4.480 0.000 0.000 0.284 66 M C -1.272 174.994 176.300 -0.057 0.000 1.275 66 M CA -1.238 54.012 55.300 -0.084 0.000 0.811 66 M CB 2.166 34.694 32.600 -0.119 0.000 1.741 66 M HN 0.111 nan 8.290 nan 0.000 0.458 67 V N 0.944 120.826 119.914 -0.054 0.000 3.048 67 V HA 0.311 4.431 4.120 0.000 0.000 0.303 67 V C -1.494 174.591 176.094 -0.014 0.000 1.214 67 V CA -0.597 61.685 62.300 -0.030 0.000 0.984 67 V CB 2.511 34.316 31.823 -0.031 0.000 1.054 67 V HN 0.907 nan 8.190 nan 0.000 0.430 68 E N 4.758 124.957 120.200 -0.001 0.000 2.328 68 E HA 0.317 4.667 4.350 0.000 0.000 0.265 68 E C -0.923 175.684 176.600 0.012 0.000 1.057 68 E CA -0.274 56.132 56.400 0.011 0.000 0.916 68 E CB 1.147 30.855 29.700 0.014 0.000 0.993 68 E HN 0.407 nan 8.360 nan 0.000 0.446 69 V N 6.844 126.767 119.914 0.014 0.000 2.247 69 V HA 0.169 4.289 4.120 0.000 0.000 0.262 69 V C -1.695 174.414 176.094 0.024 0.000 1.096 69 V CA -1.700 60.610 62.300 0.017 0.000 0.895 69 V CB 0.628 32.458 31.823 0.011 0.000 1.141 69 V HN 0.777 nan 8.190 nan 0.000 0.478 70 P HA -0.037 nan 4.420 nan 0.000 0.213 70 P C 0.462 177.782 177.300 0.034 0.000 1.492 70 P CA 0.283 63.403 63.100 0.032 0.000 1.034 70 P CB -0.004 31.719 31.700 0.037 0.000 1.816 71 L N 0.643 121.883 121.223 0.029 0.000 2.428 71 L HA 0.008 4.348 4.340 0.000 0.000 0.266 71 L C 1.081 177.967 176.870 0.026 0.000 1.269 71 L CA 0.718 55.574 54.840 0.027 0.000 0.821 71 L CB -0.289 41.785 42.059 0.024 0.000 1.095 71 L HN 0.243 nan 8.230 nan 0.000 0.559 72 Q N 0.255 120.069 119.800 0.024 0.000 2.869 72 Q HA 0.143 4.483 4.340 0.000 0.000 0.213 72 Q C -0.385 175.627 176.000 0.019 0.000 0.762 72 Q CA -0.155 55.661 55.803 0.021 0.000 1.065 72 Q CB 0.776 29.529 28.738 0.024 0.000 1.594 72 Q HN 0.781 nan 8.270 nan 0.000 0.503 73 N N 0.590 119.300 118.700 0.016 0.000 2.886 73 N HA -0.291 4.449 4.740 0.000 0.000 0.204 73 N C 0.706 176.225 175.510 0.015 0.000 0.998 73 N CA 0.969 54.028 53.050 0.015 0.000 1.114 73 N CB -0.669 37.826 38.487 0.014 0.000 0.964 73 N HN 0.751 nan 8.380 nan 0.000 0.581 74 G N -1.391 107.419 108.800 0.017 0.000 2.613 74 G HA2 -0.117 3.843 3.960 0.000 0.000 0.199 74 G HA3 -0.117 3.843 3.960 0.000 0.000 0.199 74 G C 0.020 174.929 174.900 0.016 0.000 0.991 74 G CA 0.721 45.831 45.100 0.016 0.000 0.756 74 G HN 0.428 nan 8.290 nan 0.000 0.515 75 T N -0.376 114.189 114.554 0.018 0.000 3.405 75 T HA 0.794 5.144 4.350 0.000 0.000 0.282 75 T C 0.120 174.833 174.700 0.023 0.000 1.198 75 T CA 0.274 62.384 62.100 0.018 0.000 0.959 75 T CB 0.661 69.540 68.868 0.018 0.000 2.368 75 T HN 0.468 nan 8.240 nan 0.000 0.519 76 I N 1.093 121.680 120.570 0.029 0.000 2.769 76 I HA 0.403 4.573 4.170 0.000 0.000 0.298 76 I C -1.588 174.574 176.117 0.075 0.000 1.128 76 I CA -2.677 58.648 61.300 0.042 0.000 1.031 76 I CB 2.754 40.766 38.000 0.019 0.000 1.235 76 I HN 0.435 nan 8.210 nan 0.000 0.423 77 P HA -0.140 nan 4.420 nan 0.000 0.216 77 P C -0.402 177.039 177.300 0.236 0.000 1.150 77 P CA 1.704 64.895 63.100 0.151 0.000 0.843 77 P CB 0.036 31.825 31.700 0.148 0.000 0.787 78 H N -2.661 116.412 119.070 0.005 0.000 2.917 78 H HA 0.440 4.996 4.556 0.000 0.000 0.299 78 H C -1.231 174.100 175.328 0.006 0.000 1.418 78 H CA -1.153 54.898 56.048 0.005 0.000 1.138 78 H CB -0.005 29.760 29.762 0.005 0.000 1.830 78 H HN -0.184 nan 8.280 nan 0.000 0.514 79 E N 1.918 122.039 120.200 -0.132 0.000 2.249 79 E HA 0.579 4.929 4.350 0.000 0.000 0.280 79 E C 0.397 176.834 176.600 -0.272 0.000 1.016 79 E CA -0.663 55.631 56.400 -0.177 0.000 0.830 79 E CB 1.464 31.130 29.700 -0.057 0.000 1.081 79 E HN 0.687 nan 8.360 nan 0.000 0.395 80 I N -2.628 117.808 120.570 -0.224 0.000 3.074 80 I HA 0.619 4.789 4.170 0.000 0.000 0.310 80 I C -1.123 174.947 176.117 -0.078 0.000 1.153 80 I CA -1.264 59.937 61.300 -0.165 0.000 0.993 80 I CB 2.587 40.466 38.000 -0.202 0.000 1.237 80 I HN 0.369 nan 8.210 nan 0.000 0.443 81 E N 2.981 123.156 120.200 -0.041 0.000 2.244 81 E HA 0.611 4.961 4.350 0.000 0.000 0.260 81 E C -1.498 175.102 176.600 0.000 0.000 0.884 81 E CA -0.791 55.599 56.400 -0.016 0.000 0.777 81 E CB 3.041 32.737 29.700 -0.008 0.000 1.197 81 E HN 0.408 nan 8.360 nan 0.000 0.416 82 V N 2.536 122.457 119.914 0.012 0.000 2.680 82 V HA 0.294 4.414 4.120 0.000 0.000 0.309 82 V C -0.523 175.605 176.094 0.057 0.000 1.052 82 V CA -0.787 61.534 62.300 0.036 0.000 0.908 82 V CB 2.118 33.965 31.823 0.040 0.000 1.001 82 V HN 0.646 nan 8.190 nan 0.000 0.431 83 E N 3.486 123.728 120.200 0.070 0.000 2.186 83 E HA 0.326 4.676 4.350 0.000 0.000 0.255 83 E C -1.479 175.194 176.600 0.121 0.000 0.881 83 E CA -0.429 56.015 56.400 0.073 0.000 0.752 83 E CB 1.847 31.563 29.700 0.027 0.000 1.176 83 E HN 0.532 nan 8.360 nan 0.000 0.421 84 F N 3.697 123.654 119.950 0.011 0.000 2.309 84 F HA 0.423 4.950 4.527 0.000 0.000 0.366 84 F C 0.909 176.719 175.800 0.016 0.000 1.104 84 F CA 0.370 58.385 58.000 0.024 0.000 1.179 84 F CB -0.002 39.032 39.000 0.057 0.000 1.437 84 F HN 0.700 nan 8.300 nan 0.000 0.528 85 G N 3.883 112.442 108.800 -0.401 0.000 2.588 85 G HA2 -0.297 3.663 3.960 0.000 0.000 0.273 85 G HA3 -0.297 3.663 3.960 0.000 0.000 0.273 85 G C 0.853 175.662 174.900 -0.151 0.000 1.211 85 G CA 0.244 45.135 45.100 -0.348 0.000 0.958 85 G HN 1.286 nan 8.290 nan 0.000 0.543 86 A N -0.162 122.592 122.820 -0.109 0.000 2.220 86 A HA 0.667 4.987 4.320 0.000 0.000 0.211 86 A C 1.364 178.935 177.584 -0.022 0.000 1.176 86 A CA 1.737 53.740 52.037 -0.057 0.000 0.834 86 A CB -0.010 18.959 19.000 -0.053 0.000 0.868 86 A HN 1.415 nan 8.150 nan 0.000 0.488 87 S N 0.386 116.088 115.700 0.004 0.000 2.554 87 S HA 0.498 4.969 4.470 0.000 0.000 0.278 87 S C -0.232 174.399 174.600 0.051 0.000 1.242 87 S CA -0.520 57.702 58.200 0.037 0.000 1.051 87 S CB 1.380 64.625 63.200 0.074 0.000 0.986 87 S HN 0.467 nan 8.310 nan 0.000 0.502 88 K N 2.146 122.567 120.400 0.035 0.000 2.422 88 K HA 0.700 5.020 4.320 0.000 0.000 0.251 88 K C -1.690 174.926 176.600 0.026 0.000 0.933 88 K CA -0.684 55.622 56.287 0.033 0.000 0.798 88 K CB 1.477 33.986 32.500 0.016 0.000 1.238 88 K HN 0.693 nan 8.250 nan 0.000 0.428 89 I N 3.487 124.072 120.570 0.024 0.000 2.619 89 I HA 0.367 4.538 4.170 0.000 0.000 0.292 89 I C -1.599 174.518 176.117 -0.001 0.000 1.100 89 I CA -0.968 60.339 61.300 0.011 0.000 1.043 89 I CB 2.116 40.124 38.000 0.013 0.000 1.239 89 I HN 0.386 nan 8.210 nan 0.000 0.420 90 V N 7.415 127.324 119.914 -0.008 0.000 2.513 90 V HA 0.501 4.621 4.120 0.000 0.000 0.299 90 V C -0.638 175.441 176.094 -0.025 0.000 1.035 90 V CA -0.653 61.637 62.300 -0.018 0.000 0.889 90 V CB 1.777 33.592 31.823 -0.014 0.000 0.988 90 V HN 0.404 nan 8.190 nan 0.000 0.440 91 L N 4.913 126.111 121.223 -0.042 0.000 2.349 91 L HA 0.623 4.963 4.340 0.000 0.000 0.278 91 L C -0.330 176.507 176.870 -0.055 0.000 0.996 91 L CA -0.349 54.462 54.840 -0.048 0.000 0.825 91 L CB 1.510 43.531 42.059 -0.064 0.000 1.243 91 L HN 0.638 nan 8.230 nan 0.000 0.412 92 K N 5.526 125.905 120.400 -0.034 0.000 2.443 92 K HA 0.544 4.864 4.320 0.000 0.000 0.252 92 K C -2.606 173.987 176.600 -0.013 0.000 0.933 92 K CA -1.609 54.663 56.287 -0.025 0.000 0.792 92 K CB 2.726 35.217 32.500 -0.015 0.000 1.185 92 K HN 0.234 nan 8.250 nan 0.000 0.425 93 P HA 0.071 nan 4.420 nan 0.000 0.271 93 P C -1.364 175.942 177.300 0.009 0.000 1.220 93 P CA -0.180 62.925 63.100 0.009 0.000 0.768 93 P CB 1.254 32.969 31.700 0.025 0.000 0.848 94 A N 3.322 126.147 122.820 0.009 0.000 2.371 94 A HA 0.680 5.000 4.320 0.000 0.000 0.311 94 A C 0.043 177.633 177.584 0.010 0.000 1.068 94 A CA -0.789 51.253 52.037 0.008 0.000 0.744 94 A CB 1.364 20.368 19.000 0.006 0.000 1.239 94 A HN 0.593 nan 8.150 nan 0.000 0.435 95 A N 2.915 125.741 122.820 0.010 0.000 2.406 95 A HA 0.604 4.924 4.320 0.000 0.000 0.243 95 A C -2.416 175.173 177.584 0.009 0.000 1.082 95 A CA -1.085 50.958 52.037 0.010 0.000 0.786 95 A CB -0.677 18.329 19.000 0.009 0.000 1.029 95 A HN 0.566 nan 8.150 nan 0.000 0.495 96 P HA 0.271 nan 4.420 nan 0.000 0.262 96 P C 0.828 178.133 177.300 0.007 0.000 1.182 96 P CA 1.950 65.055 63.100 0.008 0.000 0.761 96 P CB 0.586 32.291 31.700 0.009 0.000 0.795 97 G N 1.464 110.268 108.800 0.007 0.000 2.205 97 G HA2 -0.194 3.766 3.960 0.000 0.000 0.180 97 G HA3 -0.194 3.766 3.960 0.000 0.000 0.180 97 G C 0.887 175.791 174.900 0.006 0.000 1.004 97 G CA 0.320 45.423 45.100 0.006 0.000 0.670 97 G HN 0.457 nan 8.290 nan 0.000 0.496 98 T N 0.050 114.608 114.554 0.006 0.000 2.914 98 T HA 0.519 4.869 4.350 0.000 0.000 0.240 98 T C 1.464 176.167 174.700 0.005 0.000 1.025 98 T CA 1.959 64.062 62.100 0.005 0.000 1.198 98 T CB -0.187 68.685 68.868 0.005 0.000 0.892 98 T HN 2.117 nan 8.240 nan 0.000 0.417 99 G N 0.825 109.628 108.800 0.006 0.000 2.619 99 G HA2 -0.026 3.934 3.960 0.000 0.000 0.686 99 G HA3 -0.026 3.934 3.960 0.000 0.000 0.686 99 G C -0.370 174.533 174.900 0.005 0.000 1.256 99 G CA -0.660 44.443 45.100 0.006 0.000 0.826 99 G HN 1.068 nan 8.290 nan 0.000 0.619 100 V N -0.105 119.812 119.914 0.005 0.000 2.421 100 V HA 0.569 4.689 4.120 0.000 0.000 0.271 100 V C 1.120 177.216 176.094 0.002 0.000 1.031 100 V CA -0.427 61.876 62.300 0.003 0.000 1.032 100 V CB 0.684 32.509 31.823 0.004 0.000 1.009 100 V HN 1.367 nan 8.190 nan 0.000 0.477 101 I N 3.278 123.849 120.570 0.001 0.000 2.347 101 I HA 0.915 5.085 4.170 0.000 0.000 0.283 101 I C -0.025 176.091 176.117 -0.001 0.000 1.058 101 I CA -0.210 61.091 61.300 0.001 0.000 1.202 101 I CB 0.106 38.106 38.000 0.001 0.000 1.386 101 I HN 0.884 nan 8.210 nan 0.000 0.475 102 A N 3.991 126.811 122.820 -0.001 0.000 2.557 102 A HA 0.866 5.186 4.320 0.000 0.000 0.292 102 A C -0.162 177.421 177.584 -0.001 0.000 1.139 102 A CA -0.248 51.788 52.037 -0.002 0.000 0.665 102 A CB 0.813 19.811 19.000 -0.003 0.000 1.285 102 A HN 0.796 nan 8.150 nan 0.000 0.433 103 G N -1.509 107.289 108.800 -0.002 0.000 2.580 103 G HA2 0.574 4.534 3.960 0.000 0.000 0.278 103 G HA3 0.574 4.534 3.960 0.000 0.000 0.278 103 G C 1.163 176.062 174.900 -0.001 0.000 1.212 103 G CA 0.412 45.511 45.100 -0.002 0.000 0.939 103 G HN 1.847 nan 8.290 nan 0.000 0.513 104 A N -0.730 122.090 122.820 -0.001 0.000 1.997 104 A HA -0.071 4.249 4.320 0.000 0.000 0.221 104 A C 2.391 179.974 177.584 -0.000 0.000 1.172 104 A CA 2.264 54.302 52.037 0.001 0.000 0.645 104 A CB -0.512 18.489 19.000 0.003 0.000 0.813 104 A HN 0.485 nan 8.150 nan 0.000 0.454 105 V N 0.714 120.625 119.914 -0.005 0.000 2.283 105 V HA -0.076 4.044 4.120 0.000 0.000 0.239 105 V C -0.035 176.054 176.094 -0.008 0.000 1.035 105 V CA 1.731 64.026 62.300 -0.009 0.000 1.018 105 V CB -1.424 30.387 31.823 -0.020 0.000 0.658 105 V HN 0.427 nan 8.190 nan 0.000 0.459 106 P HA -0.234 nan 4.420 nan 0.000 0.218 106 P C 1.548 178.845 177.300 -0.004 0.000 1.146 106 P CA 1.716 64.812 63.100 -0.007 0.000 0.813 106 P CB 0.008 31.704 31.700 -0.007 0.000 0.778 107 R N 0.642 121.141 120.500 -0.002 0.000 2.092 107 R HA -0.111 4.229 4.340 0.000 0.000 0.226 107 R C 2.423 178.724 176.300 0.002 0.000 1.140 107 R CA 1.998 58.099 56.100 0.001 0.000 0.910 107 R CB -1.359 28.943 30.300 0.003 0.000 0.822 107 R HN -0.010 nan 8.270 nan 0.000 0.433 108 A N 1.178 124.001 122.820 0.004 0.000 1.920 108 A HA -0.322 3.998 4.320 0.000 0.000 0.229 108 A C 2.295 179.881 177.584 0.004 0.000 1.516 108 A CA 2.539 54.580 52.037 0.007 0.000 0.714 108 A CB -1.224 17.780 19.000 0.008 0.000 0.845 108 A HN 0.551 nan 8.150 nan 0.000 0.493 109 I N -0.663 119.907 120.570 -0.000 0.000 2.099 109 I HA -0.274 3.896 4.170 0.000 0.000 0.239 109 I C 2.416 178.530 176.117 -0.004 0.000 1.066 109 I CA 1.627 62.924 61.300 -0.005 0.000 1.324 109 I CB -0.412 37.583 38.000 -0.008 0.000 1.037 109 I HN 0.344 nan 8.210 nan 0.000 0.401 110 L N 0.242 121.463 121.223 -0.002 0.000 2.261 110 L HA -0.204 4.136 4.340 0.000 0.000 0.216 110 L C 2.442 179.315 176.870 0.005 0.000 1.114 110 L CA 1.261 56.101 54.840 -0.000 0.000 0.777 110 L CB -0.637 41.422 42.059 -0.001 0.000 0.910 110 L HN 0.376 nan 8.230 nan 0.000 0.440 111 E N 0.263 120.467 120.200 0.007 0.000 2.028 111 E HA -0.150 4.200 4.350 0.000 0.000 0.190 111 E C 2.293 178.903 176.600 0.017 0.000 0.984 111 E CA 0.879 57.286 56.400 0.012 0.000 0.800 111 E CB -0.060 29.648 29.700 0.013 0.000 0.758 111 E HN 0.468 nan 8.360 nan 0.000 0.448 112 L N 0.536 121.768 121.223 0.016 0.000 2.265 112 L HA -0.075 4.265 4.340 0.000 0.000 0.215 112 L C 2.297 179.178 176.870 0.018 0.000 1.117 112 L CA 0.577 55.430 54.840 0.022 0.000 0.782 112 L CB -0.450 41.617 42.059 0.013 0.000 0.914 112 L HN 0.089 nan 8.230 nan 0.000 0.441 113 A N 0.138 122.963 122.820 0.008 0.000 2.235 113 A HA 0.278 4.598 4.320 0.000 0.000 0.208 113 A C 1.577 179.173 177.584 0.019 0.000 1.172 113 A CA 0.644 52.685 52.037 0.007 0.000 0.786 113 A CB -0.554 18.445 19.000 -0.001 0.000 0.804 113 A HN 0.504 nan 8.150 nan 0.000 0.479 114 G N -0.724 108.090 108.800 0.023 0.000 2.324 114 G HA2 -0.106 3.854 3.960 0.000 0.000 0.292 114 G HA3 -0.106 3.854 3.960 0.000 0.000 0.292 114 G C -0.219 174.693 174.900 0.020 0.000 1.079 114 G CA 0.167 45.282 45.100 0.026 0.000 1.026 114 G HN 0.862 nan 8.290 nan 0.000 0.506 115 V N 0.155 120.079 119.914 0.016 0.000 2.459 115 V HA 0.614 4.734 4.120 0.000 0.000 0.295 115 V C 1.197 177.299 176.094 0.013 0.000 1.029 115 V CA 0.287 62.595 62.300 0.014 0.000 0.874 115 V CB 1.646 33.475 31.823 0.010 0.000 0.985 115 V HN 0.418 nan 8.190 nan 0.000 0.438 116 T N 1.307 115.868 114.554 0.013 0.000 3.033 116 T HA 0.131 4.481 4.350 0.000 0.000 0.248 116 T C 0.111 174.816 174.700 0.009 0.000 1.040 116 T CA 0.551 62.658 62.100 0.011 0.000 1.133 116 T CB 0.148 69.023 68.868 0.012 0.000 0.895 116 T HN 0.711 nan 8.240 nan 0.000 0.465 117 D N 0.678 121.084 120.400 0.009 0.000 2.686 117 D HA 0.572 5.212 4.640 0.000 0.000 0.249 117 D C -1.394 174.910 176.300 0.006 0.000 1.260 117 D CA -0.350 53.655 54.000 0.008 0.000 0.910 117 D CB 2.534 43.339 40.800 0.008 0.000 1.323 117 D HN 0.117 nan 8.370 nan 0.000 0.561 118 I N 1.640 122.212 120.570 0.004 0.000 2.710 118 I HA 0.261 4.431 4.170 0.000 0.000 0.290 118 I C -1.969 174.147 176.117 -0.002 0.000 1.318 118 I CA -0.378 60.922 61.300 0.000 0.000 1.045 118 I CB 1.873 39.873 38.000 -0.001 0.000 1.307 118 I HN 0.286 nan 8.210 nan 0.000 0.424 119 L N 7.033 128.254 121.223 -0.004 0.000 2.275 119 L HA 0.734 5.074 4.340 0.000 0.000 0.288 119 L C -0.187 176.677 176.870 -0.009 0.000 1.046 119 L CA -0.236 54.601 54.840 -0.005 0.000 0.805 119 L CB 1.495 43.552 42.059 -0.004 0.000 1.193 119 L HN 0.768 nan 8.230 nan 0.000 0.426 120 T N 0.002 114.552 114.554 -0.007 0.000 2.900 120 T HA 0.677 5.027 4.350 0.000 0.000 0.303 120 T C -0.878 173.818 174.700 -0.006 0.000 1.142 120 T CA -0.998 61.096 62.100 -0.009 0.000 1.007 120 T CB 2.612 71.474 68.868 -0.009 0.000 1.156 120 T HN 0.327 nan 8.240 nan 0.000 0.490 121 K N 0.672 121.068 120.400 -0.007 0.000 2.468 121 K HA 0.455 4.775 4.320 0.000 0.000 0.252 121 K C -1.210 175.388 176.600 -0.003 0.000 0.932 121 K CA -0.428 55.857 56.287 -0.004 0.000 0.794 121 K CB 2.014 34.511 32.500 -0.004 0.000 1.241 121 K HN 0.739 nan 8.250 nan 0.000 0.428 122 E N 4.175 124.374 120.200 -0.002 0.000 2.115 122 E HA 0.307 4.657 4.350 0.000 0.000 0.282 122 E C -0.650 175.950 176.600 0.000 0.000 0.987 122 E CA -0.511 55.890 56.400 0.000 0.000 0.797 122 E CB 1.030 30.729 29.700 -0.001 0.000 1.086 122 E HN 0.360 nan 8.360 nan 0.000 0.397 123 L N 2.563 123.788 121.223 0.002 0.000 2.362 123 L HA 0.613 4.953 4.340 0.000 0.000 0.275 123 L C 0.641 177.512 176.870 0.002 0.000 0.998 123 L CA -0.450 54.390 54.840 0.001 0.000 0.820 123 L CB 1.626 43.685 42.059 0.000 0.000 1.270 123 L HN 0.870 nan 8.230 nan 0.000 0.415 124 G N 1.976 110.775 108.800 -0.002 0.000 2.464 124 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 124 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 124 G C -0.335 174.561 174.900 -0.006 0.000 1.186 124 G CA -0.122 44.975 45.100 -0.005 0.000 1.010 124 G HN 0.654 nan 8.290 nan 0.000 0.585 125 S N 0.617 116.312 115.700 -0.008 0.000 2.516 125 S HA 0.387 4.857 4.470 0.000 0.000 0.282 125 S C 1.353 175.948 174.600 -0.007 0.000 1.286 125 S CA 0.187 58.381 58.200 -0.011 0.000 1.066 125 S CB 0.357 63.547 63.200 -0.016 0.000 0.884 125 S HN 0.574 nan 8.310 nan 0.000 0.491 126 R N 3.432 123.926 120.500 -0.011 0.000 2.391 126 R HA 0.105 4.445 4.340 0.000 0.000 0.249 126 R C 0.460 176.748 176.300 -0.019 0.000 0.957 126 R CA -0.193 55.901 56.100 -0.011 0.000 1.093 126 R CB -0.954 29.340 30.300 -0.010 0.000 1.156 126 R HN 0.639 nan 8.270 nan 0.000 0.526 127 N N 2.709 121.394 118.700 -0.025 0.000 2.411 127 N HA -0.041 4.699 4.740 0.000 0.000 0.265 127 N C -1.829 173.646 175.510 -0.058 0.000 1.266 127 N CA -0.975 52.050 53.050 -0.042 0.000 0.889 127 N CB 1.349 39.807 38.487 -0.048 0.000 1.069 127 N HN -0.086 nan 8.380 nan 0.000 0.476 128 P HA -0.212 nan 4.420 nan 0.000 0.203 128 P C 1.681 178.889 177.300 -0.153 0.000 1.087 128 P CA 1.369 64.419 63.100 -0.084 0.000 0.952 128 P CB 0.126 31.785 31.700 -0.068 0.000 0.758 129 I N -0.990 119.438 120.570 -0.236 0.000 2.203 129 I HA -0.421 3.749 4.170 0.000 0.000 0.237 129 I C 2.031 177.862 176.117 -0.476 0.000 0.993 129 I CA 2.061 63.090 61.300 -0.452 0.000 1.277 129 I CB -0.871 36.809 38.000 -0.533 0.000 0.984 129 I HN 0.091 nan 8.210 nan 0.000 0.402 130 N N 0.317 118.893 118.700 -0.207 0.000 2.244 130 N HA -0.101 4.639 4.740 0.000 0.000 0.183 130 N C 1.836 177.388 175.510 0.070 0.000 1.016 130 N CA 1.152 54.236 53.050 0.058 0.000 0.866 130 N CB -0.135 38.461 38.487 0.182 0.000 0.980 130 N HN 0.322 nan 8.380 nan 0.000 0.430 131 I N 1.758 122.321 120.570 -0.012 0.000 2.226 131 I HA -0.183 3.987 4.170 0.000 0.000 0.245 131 I C 2.376 178.476 176.117 -0.027 0.000 1.100 131 I CA 0.596 61.897 61.300 0.003 0.000 1.374 131 I CB -1.270 36.721 38.000 -0.015 0.000 1.057 131 I HN 0.000 nan 8.210 nan 0.000 0.413 132 A N 0.489 123.254 122.820 -0.092 0.000 1.849 132 A HA -0.276 4.044 4.320 0.000 0.000 0.217 132 A C 2.339 179.901 177.584 -0.036 0.000 1.202 132 A CA 1.760 53.746 52.037 -0.085 0.000 0.629 132 A CB -1.500 17.411 19.000 -0.149 0.000 0.834 132 A HN 0.473 nan 8.150 nan 0.000 0.447 133 Y N -0.388 119.755 120.300 -0.261 0.000 2.241 133 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 133 Y C 2.935 178.567 175.900 -0.448 0.000 1.166 133 Y CA 0.289 58.081 58.100 -0.514 0.000 1.203 133 Y CB -0.257 37.531 38.460 -1.119 0.000 0.977 133 Y HN 0.447 nan 8.280 nan 0.000 0.529 134 A N 0.075 122.861 122.820 -0.057 0.000 1.873 134 A HA -0.182 4.138 4.320 0.000 0.000 0.215 134 A C 2.230 179.820 177.584 0.011 0.000 1.186 134 A CA 2.129 54.199 52.037 0.055 0.000 0.616 134 A CB -1.143 17.931 19.000 0.124 0.000 0.823 134 A HN 0.352 nan 8.150 nan 0.000 0.442 135 T N 0.379 114.931 114.554 -0.004 0.000 2.652 135 T HA -0.173 4.177 4.350 0.000 0.000 0.267 135 T C 2.002 176.689 174.700 -0.021 0.000 1.039 135 T CA 1.693 63.787 62.100 -0.010 0.000 1.153 135 T CB -0.313 68.549 68.868 -0.011 0.000 0.863 135 T HN 0.284 nan 8.240 nan 0.000 0.428 136 M N 1.203 120.784 119.600 -0.031 0.000 2.605 136 M HA -0.143 4.337 4.480 0.000 0.000 0.269 136 M C 2.425 178.697 176.300 -0.047 0.000 1.064 136 M CA 1.767 57.040 55.300 -0.045 0.000 1.078 136 M CB -1.567 30.992 32.600 -0.067 0.000 1.234 136 M HN 0.187 nan 8.290 nan 0.000 0.483 137 E N 0.209 120.368 120.200 -0.069 0.000 2.197 137 E HA -0.214 4.136 4.350 0.000 0.000 0.205 137 E C 1.710 178.304 176.600 -0.011 0.000 1.029 137 E CA 2.229 58.605 56.400 -0.040 0.000 0.828 137 E CB -0.355 29.332 29.700 -0.022 0.000 0.737 137 E HN 0.470 nan 8.360 nan 0.000 0.464 138 A N 0.280 123.094 122.820 -0.010 0.000 1.828 138 A HA -0.166 4.154 4.320 0.000 0.000 0.215 138 A C 2.370 179.946 177.584 -0.015 0.000 1.203 138 A CA 1.796 53.827 52.037 -0.011 0.000 0.614 138 A CB -1.068 17.923 19.000 -0.016 0.000 0.844 138 A HN 0.325 nan 8.150 nan 0.000 0.445 139 L N -0.986 120.228 121.223 -0.016 0.000 1.997 139 L HA -0.277 4.063 4.340 0.000 0.000 0.216 139 L C 2.775 179.649 176.870 0.006 0.000 1.074 139 L CA 2.142 56.978 54.840 -0.007 0.000 0.763 139 L CB -0.610 41.443 42.059 -0.011 0.000 0.890 139 L HN 0.489 nan 8.230 nan 0.000 0.434 140 R N 0.090 120.587 120.500 -0.004 0.000 2.204 140 R HA -0.238 4.102 4.340 0.000 0.000 0.253 140 R C 2.007 178.317 176.300 0.016 0.000 1.172 140 R CA 1.661 57.760 56.100 -0.002 0.000 0.994 140 R CB -0.105 30.184 30.300 -0.018 0.000 0.874 140 R HN 0.513 nan 8.270 nan 0.000 0.462 141 Q N -0.146 119.668 119.800 0.024 0.000 2.360 141 Q HA 0.136 4.476 4.340 0.000 0.000 0.202 141 Q C -0.204 175.854 176.000 0.097 0.000 0.915 141 Q CA -0.219 55.612 55.803 0.046 0.000 0.943 141 Q CB 0.399 29.160 28.738 0.038 0.000 1.064 141 Q HN 0.311 nan 8.270 nan 0.000 0.511 142 L N 1.714 123.000 121.223 0.104 0.000 2.426 142 L HA 0.183 4.523 4.340 0.000 0.000 0.271 142 L C 0.159 177.126 176.870 0.161 0.000 1.169 142 L CA 0.125 55.098 54.840 0.222 0.000 0.836 142 L CB 0.366 42.511 42.059 0.144 0.000 1.112 142 L HN -0.011 nan 8.230 nan 0.000 0.465 143 R N 0.696 121.283 120.500 0.145 0.000 2.651 143 R HA 0.465 4.805 4.340 0.000 0.000 0.278 143 R C -0.667 175.564 176.300 -0.114 0.000 1.010 143 R CA -0.766 55.319 56.100 -0.026 0.000 0.896 143 R CB 1.912 32.173 30.300 -0.065 0.000 1.211 143 R HN 0.703 nan 8.270 nan 0.000 0.456 144 T N -2.296 112.221 114.554 -0.062 0.000 2.934 144 T HA 0.265 4.615 4.350 0.000 0.000 0.283 144 T C 1.151 175.808 174.700 -0.071 0.000 1.005 144 T CA -0.889 61.176 62.100 -0.058 0.000 1.041 144 T CB 2.078 70.934 68.868 -0.019 0.000 1.042 144 T HN 0.545 nan 8.240 nan 0.000 0.505 145 K N 0.432 120.795 120.400 -0.061 0.000 2.160 145 K HA -0.177 4.143 4.320 0.000 0.000 0.206 145 K C 2.178 178.756 176.600 -0.037 0.000 1.047 145 K CA 1.385 57.640 56.287 -0.052 0.000 0.930 145 K CB -0.732 31.746 32.500 -0.036 0.000 0.720 145 K HN 0.731 nan 8.250 nan 0.000 0.450 146 A N 1.802 124.606 122.820 -0.027 0.000 1.828 146 A HA -0.211 4.109 4.320 0.000 0.000 0.215 146 A C 1.777 179.349 177.584 -0.021 0.000 1.203 146 A CA 1.897 53.923 52.037 -0.018 0.000 0.614 146 A CB -0.891 18.102 19.000 -0.011 0.000 0.844 146 A HN 0.382 nan 8.150 nan 0.000 0.445 147 D N -0.346 120.041 120.400 -0.022 0.000 2.220 147 D HA -0.159 4.481 4.640 0.000 0.000 0.198 147 D C 2.000 178.284 176.300 -0.026 0.000 1.001 147 D CA 1.692 55.680 54.000 -0.020 0.000 0.875 147 D CB -0.223 40.564 40.800 -0.021 0.000 0.921 147 D HN 0.238 nan 8.370 nan 0.000 0.454 148 V N 2.095 121.986 119.914 -0.038 0.000 2.238 148 V HA -0.234 3.886 4.120 0.000 0.000 0.235 148 V C 2.469 178.547 176.094 -0.026 0.000 1.037 148 V CA 1.952 64.228 62.300 -0.039 0.000 0.991 148 V CB -0.835 30.955 31.823 -0.055 0.000 0.638 148 V HN 0.263 nan 8.190 nan 0.000 0.457 149 E N 1.525 121.711 120.200 -0.023 0.000 2.301 149 E HA -0.358 3.992 4.350 0.000 0.000 0.202 149 E C 2.116 178.709 176.600 -0.012 0.000 1.017 149 E CA 1.830 58.221 56.400 -0.016 0.000 0.831 149 E CB -0.689 29.003 29.700 -0.014 0.000 0.742 149 E HN 0.602 nan 8.360 nan 0.000 0.491 150 R N 1.255 121.748 120.500 -0.012 0.000 2.341 150 R HA -0.071 4.269 4.340 0.000 0.000 0.213 150 R C 1.530 177.825 176.300 -0.007 0.000 1.082 150 R CA 0.737 56.832 56.100 -0.009 0.000 1.017 150 R CB -0.016 30.280 30.300 -0.008 0.000 0.860 150 R HN 0.301 nan 8.270 nan 0.000 0.473 151 L N -0.613 120.605 121.223 -0.009 0.000 2.858 151 L HA 0.266 4.606 4.340 0.000 0.000 0.251 151 L C 0.645 177.511 176.870 -0.007 0.000 1.149 151 L CA -0.077 54.758 54.840 -0.007 0.000 0.955 151 L CB 0.472 42.526 42.059 -0.008 0.000 1.289 151 L HN 0.031 nan 8.230 nan 0.000 0.542 152 R N -0.127 120.368 120.500 -0.008 0.000 2.816 152 R HA 0.209 4.549 4.340 0.000 0.000 0.382 152 R C 0.570 176.867 176.300 -0.005 0.000 1.140 152 R CA -0.351 55.745 56.100 -0.007 0.000 1.050 152 R CB 0.700 30.995 30.300 -0.008 0.000 1.396 152 R HN 0.003 nan 8.270 nan 0.000 0.583 153 K N 0.798 121.195 120.400 -0.005 0.000 3.237 153 K HA 0.350 4.670 4.320 0.000 0.000 0.182 153 K C 1.036 177.634 176.600 -0.003 0.000 1.145 153 K CA 0.405 56.690 56.287 -0.004 0.000 1.470 153 K CB -0.111 32.388 32.500 -0.003 0.000 2.031 153 K HN 0.322 nan 8.250 nan 0.000 0.521 154 G N 0.000 108.799 108.800 -0.002 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925