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 3gyx_1_B DATA FIRST_RESID 2 DATA SEQUENCE PTYVDPSKCD GCKGGEKTAC MYICPNDLMI LDPEEMKAFN QEPEACWECY DATA SEQUENCE SCIKICPQGA ITARPYADFA PMGGTCIPLR GSEDIMWTIK FRNGSVKRFK DATA SEQUENCE FPIRTTPEGS IKPFEGKPEA GDLENELLFT ETALTVPQVA LGQKAQIADA DATA SEQUENCE ETSQcWFDLP cEGGNR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.213 177.300 -0.145 0.000 1.155 2 P CA 0.000 62.926 63.100 -0.290 0.000 0.800 2 P CB 0.000 31.581 31.700 -0.198 0.000 0.726 3 T N -1.532 112.982 114.554 -0.068 0.000 2.888 3 T HA 0.830 5.180 4.350 -0.000 0.000 0.284 3 T C -0.767 173.974 174.700 0.069 0.000 1.017 3 T CA -0.765 61.302 62.100 -0.055 0.000 1.022 3 T CB 1.388 70.175 68.868 -0.135 0.000 1.013 3 T HN 0.541 nan 8.240 nan 0.000 0.465 4 Y N -0.378 119.883 120.300 -0.065 0.000 2.581 4 Y HA 0.808 5.358 4.550 -0.000 0.000 0.345 4 Y C -1.566 174.324 175.900 -0.017 0.000 1.036 4 Y CA -1.694 56.393 58.100 -0.021 0.000 1.042 4 Y CB 1.039 39.485 38.460 -0.024 0.000 1.289 4 Y HN 0.516 nan 8.280 nan 0.000 0.471 5 V N 2.192 122.119 119.914 0.022 0.000 2.483 5 V HA 0.192 4.312 4.120 -0.000 0.000 0.295 5 V C -0.630 175.490 176.094 0.044 0.000 1.035 5 V CA -0.723 61.542 62.300 -0.059 0.000 0.896 5 V CB 1.471 33.308 31.823 0.024 0.000 0.986 5 V HN 0.839 nan 8.190 nan 0.000 0.447 6 D N 7.102 127.479 120.400 -0.038 0.000 2.338 6 D HA 0.179 4.819 4.640 -0.000 0.000 0.255 6 D C -1.322 175.001 176.300 0.040 0.000 1.237 6 D CA -1.736 52.293 54.000 0.047 0.000 0.883 6 D CB 1.994 42.796 40.800 0.005 0.000 1.087 6 D HN 0.258 nan 8.370 nan 0.000 0.485 7 P HA -0.142 nan 4.420 nan 0.000 0.220 7 P C 1.194 178.510 177.300 0.028 0.000 1.148 7 P CA 0.774 63.900 63.100 0.043 0.000 0.803 7 P CB 0.151 31.877 31.700 0.043 0.000 0.782 8 S N -1.128 114.588 115.700 0.026 0.000 2.453 8 S HA 0.011 4.480 4.470 -0.000 0.000 0.231 8 S C 1.848 176.454 174.600 0.010 0.000 1.005 8 S CA 0.541 58.751 58.200 0.017 0.000 0.949 8 S CB -0.529 62.682 63.200 0.018 0.000 0.774 8 S HN 0.046 nan 8.310 nan 0.000 0.510 9 K N 0.382 120.786 120.400 0.006 0.000 2.244 9 K HA 0.221 4.541 4.320 -0.000 0.000 0.200 9 K C 0.891 177.486 176.600 -0.007 0.000 1.052 9 K CA 0.150 56.434 56.287 -0.005 0.000 0.980 9 K CB -0.561 31.929 32.500 -0.016 0.000 0.838 9 K HN 0.468 nan 8.250 nan 0.000 0.481 10 C N 4.320 123.618 119.300 -0.003 0.000 2.632 10 C HA 0.076 4.536 4.460 -0.000 0.000 0.415 10 C C 1.244 176.236 174.990 0.005 0.000 1.332 10 C CA -0.280 58.737 59.018 -0.001 0.000 1.874 10 C CB -0.304 27.441 27.740 0.008 0.000 2.596 10 C HN 0.523 nan 8.230 nan 0.000 0.590 11 D N 2.416 122.816 120.400 0.001 0.000 2.433 11 D HA 0.144 4.784 4.640 -0.000 0.000 0.211 11 D C 1.256 177.559 176.300 0.004 0.000 1.114 11 D CA 0.676 54.677 54.000 0.002 0.000 0.837 11 D CB -0.167 40.632 40.800 -0.002 0.000 0.984 11 D HN 1.190 nan 8.370 nan 0.000 0.505 12 G N 0.747 109.550 108.800 0.005 0.000 2.143 12 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.248 12 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.248 12 G C 0.627 175.527 174.900 0.000 0.000 0.991 12 G CA -0.236 44.868 45.100 0.007 0.000 0.689 12 G HN 0.678 nan 8.290 nan 0.000 0.522 13 C N -0.898 118.399 119.300 -0.005 0.000 2.877 13 C HA -0.160 4.300 4.460 -0.000 0.000 0.269 13 C C 2.032 177.016 174.990 -0.010 0.000 1.132 13 C CA 1.274 60.286 59.018 -0.010 0.000 2.588 13 C CB -2.040 25.692 27.740 -0.013 0.000 1.574 13 C HN 0.849 nan 8.230 nan 0.000 0.439 14 K N 0.984 121.379 120.400 -0.009 0.000 2.025 14 K HA 0.006 4.326 4.320 -0.000 0.000 0.207 14 K C 1.429 178.022 176.600 -0.012 0.000 1.049 14 K CA 1.653 57.935 56.287 -0.008 0.000 0.933 14 K CB 0.052 32.548 32.500 -0.006 0.000 0.714 14 K HN 0.830 nan 8.250 nan 0.000 0.438 15 G N -1.268 107.523 108.800 -0.015 0.000 2.502 15 G HA2 0.411 4.371 3.960 -0.000 0.000 0.305 15 G HA3 0.411 4.371 3.960 -0.000 0.000 0.305 15 G C -0.362 174.522 174.900 -0.026 0.000 1.190 15 G CA -0.205 44.884 45.100 -0.019 0.000 0.933 15 G HN 0.391 nan 8.290 nan 0.000 0.503 16 G N 0.468 109.250 108.800 -0.030 0.000 2.325 16 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.274 16 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.274 16 G C 0.692 175.562 174.900 -0.049 0.000 0.921 16 G CA 0.534 45.609 45.100 -0.042 0.000 1.340 16 G HN 1.080 nan 8.290 nan 0.000 0.447 17 E N 0.529 120.705 120.200 -0.041 0.000 2.629 17 E HA -0.119 4.231 4.350 -0.000 0.000 0.213 17 E C 0.693 177.265 176.600 -0.047 0.000 1.371 17 E CA 0.856 57.235 56.400 -0.035 0.000 1.170 17 E CB -0.477 29.208 29.700 -0.024 0.000 1.173 17 E HN 0.864 nan 8.360 nan 0.000 0.474 18 K N -0.235 120.122 120.400 -0.072 0.000 2.213 18 K HA 0.330 4.650 4.320 -0.000 0.000 0.270 18 K C -0.681 175.892 176.600 -0.044 0.000 1.002 18 K CA -0.726 55.507 56.287 -0.091 0.000 0.868 18 K CB 1.337 33.702 32.500 -0.224 0.000 1.093 18 K HN -0.231 nan 8.250 nan 0.000 0.454 19 T N 3.311 117.865 114.554 0.000 0.000 2.992 19 T HA 0.169 4.519 4.350 -0.000 0.000 0.299 19 T C 1.458 176.193 174.700 0.058 0.000 1.027 19 T CA -0.161 61.949 62.100 0.017 0.000 1.001 19 T CB 0.766 69.643 68.868 0.014 0.000 1.005 19 T HN 0.754 nan 8.240 nan 0.000 0.599 20 A N 2.724 125.569 122.820 0.041 0.000 1.909 20 A HA -0.257 4.063 4.320 -0.000 0.000 0.221 20 A C 2.624 180.282 177.584 0.123 0.000 1.223 20 A CA 2.405 54.495 52.037 0.089 0.000 0.658 20 A CB -1.455 17.569 19.000 0.040 0.000 0.831 20 A HN 1.037 nan 8.150 nan 0.000 0.462 21 C N -1.591 117.738 119.300 0.049 0.000 2.436 21 C HA -0.016 4.444 4.460 -0.000 0.000 0.277 21 C C 2.679 177.677 174.990 0.012 0.000 1.241 21 C CA 1.480 60.508 59.018 0.016 0.000 1.721 21 C CB -1.407 26.319 27.740 -0.023 0.000 2.043 21 C HN 0.652 nan 8.230 nan 0.000 0.472 22 M N 0.008 119.615 119.600 0.012 0.000 2.159 22 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 22 M C 2.347 178.667 176.300 0.034 0.000 1.063 22 M CA 2.180 57.477 55.300 -0.006 0.000 1.110 22 M CB -0.541 32.050 32.600 -0.016 0.000 1.374 22 M HN 0.644 nan 8.290 nan 0.000 0.411 23 Y N 0.403 120.685 120.300 -0.030 0.000 2.145 23 Y HA -0.236 4.314 4.550 -0.000 0.000 0.286 23 Y C 1.856 177.750 175.900 -0.011 0.000 1.145 23 Y CA 1.992 60.081 58.100 -0.019 0.000 1.148 23 Y CB -0.328 38.123 38.460 -0.015 0.000 0.981 23 Y HN 0.267 nan 8.280 nan 0.000 0.507 24 I N 0.109 120.563 120.570 -0.192 0.000 2.480 24 I HA -0.061 4.109 4.170 -0.000 0.000 0.251 24 I C 0.894 176.901 176.117 -0.184 0.000 1.124 24 I CA 0.258 61.383 61.300 -0.291 0.000 1.444 24 I CB -0.471 37.513 38.000 -0.027 0.000 1.098 24 I HN 0.357 nan 8.210 nan 0.000 0.428 25 C N 4.200 123.440 119.300 -0.099 0.000 2.409 25 C HA -0.001 4.459 4.460 -0.000 0.000 0.398 25 C C -0.570 174.383 174.990 -0.062 0.000 1.507 25 C CA -0.977 58.010 59.018 -0.052 0.000 1.460 25 C CB -0.425 27.292 27.740 -0.039 0.000 2.472 25 C HN 0.345 nan 8.230 nan 0.000 0.614 26 P HA -0.039 nan 4.420 nan 0.000 0.225 26 P C 0.839 178.116 177.300 -0.039 0.000 1.148 26 P CA 1.237 64.315 63.100 -0.038 0.000 0.779 26 P CB 0.015 31.714 31.700 -0.001 0.000 0.780 27 N N -0.815 117.875 118.700 -0.016 0.000 2.204 27 N HA 0.025 4.765 4.740 -0.000 0.000 0.219 27 N C -0.356 175.143 175.510 -0.018 0.000 1.151 27 N CA 0.019 53.061 53.050 -0.014 0.000 0.867 27 N CB -0.505 37.992 38.487 0.018 0.000 1.043 27 N HN -0.202 nan 8.380 nan 0.000 0.516 28 D N -0.412 119.968 120.400 -0.034 0.000 2.746 28 D HA -0.178 4.462 4.640 -0.000 0.000 0.236 28 D C 0.286 176.559 176.300 -0.046 0.000 1.129 28 D CA 0.648 54.622 54.000 -0.043 0.000 0.691 28 D CB -1.113 39.665 40.800 -0.037 0.000 1.077 28 D HN 0.371 nan 8.370 nan 0.000 0.432 29 L N -0.997 120.200 121.223 -0.043 0.000 2.357 29 L HA 0.209 4.549 4.340 -0.000 0.000 0.211 29 L C 1.132 177.935 176.870 -0.112 0.000 1.075 29 L CA 0.007 54.818 54.840 -0.048 0.000 0.830 29 L CB -0.191 41.864 42.059 -0.006 0.000 0.996 29 L HN 0.149 nan 8.230 nan 0.000 0.467 30 M N 1.330 120.862 119.600 -0.113 0.000 2.162 30 M HA 0.337 4.817 4.480 -0.000 0.000 0.356 30 M C -0.576 175.595 176.300 -0.216 0.000 1.303 30 M CA 0.214 55.416 55.300 -0.163 0.000 1.116 30 M CB 1.300 33.842 32.600 -0.098 0.000 1.632 30 M HN -0.014 nan 8.290 nan 0.000 0.469 31 I N 3.595 123.939 120.570 -0.375 0.000 2.752 31 I HA 0.453 4.622 4.170 -0.000 0.000 0.295 31 I C -1.859 174.042 176.117 -0.361 0.000 1.219 31 I CA -1.054 60.029 61.300 -0.362 0.000 1.030 31 I CB 2.229 39.989 38.000 -0.401 0.000 1.259 31 I HN 0.591 nan 8.210 nan 0.000 0.423 32 L N 6.690 127.821 121.223 -0.153 0.000 2.292 32 L HA 0.455 4.795 4.340 -0.000 0.000 0.284 32 L C -0.431 176.461 176.870 0.037 0.000 1.065 32 L CA 0.129 54.944 54.840 -0.041 0.000 0.806 32 L CB 0.983 43.033 42.059 -0.014 0.000 1.175 32 L HN 0.525 nan 8.230 nan 0.000 0.431 33 D N 6.988 127.470 120.400 0.137 0.000 2.336 33 D HA 0.159 4.799 4.640 -0.000 0.000 0.249 33 D C -1.855 174.494 176.300 0.081 0.000 1.213 33 D CA -1.771 52.320 54.000 0.152 0.000 0.870 33 D CB 1.640 42.554 40.800 0.191 0.000 1.076 33 D HN 0.421 nan 8.370 nan 0.000 0.483 34 P HA -0.106 nan 4.420 nan 0.000 0.219 34 P C 1.151 178.471 177.300 0.033 0.000 1.150 34 P CA 0.725 63.847 63.100 0.037 0.000 0.814 34 P CB 0.630 32.348 31.700 0.030 0.000 0.787 35 E N 0.154 120.376 120.200 0.036 0.000 2.028 35 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 35 E C 1.879 178.495 176.600 0.027 0.000 0.984 35 E CA 0.851 57.268 56.400 0.027 0.000 0.800 35 E CB -0.040 29.675 29.700 0.025 0.000 0.758 35 E HN 0.083 nan 8.360 nan 0.000 0.448 36 E N -0.013 120.208 120.200 0.035 0.000 2.347 36 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 36 E C 0.610 177.230 176.600 0.034 0.000 1.008 36 E CA 0.242 56.662 56.400 0.033 0.000 0.852 36 E CB 0.098 29.821 29.700 0.038 0.000 0.783 36 E HN 0.297 nan 8.360 nan 0.000 0.505 37 M N 0.639 120.262 119.600 0.037 0.000 2.302 37 M HA -0.217 4.263 4.480 -0.000 0.000 0.200 37 M C -0.609 175.714 176.300 0.038 0.000 0.366 37 M CA 1.067 56.387 55.300 0.032 0.000 0.440 37 M CB -1.678 30.934 32.600 0.020 0.000 1.475 37 M HN -0.089 nan 8.290 nan 0.000 0.905 38 K N -0.599 119.837 120.400 0.061 0.000 2.375 38 K HA 0.871 5.191 4.320 -0.000 0.000 0.249 38 K C -0.044 176.627 176.600 0.118 0.000 0.942 38 K CA -0.300 56.033 56.287 0.076 0.000 0.806 38 K CB 2.554 35.101 32.500 0.079 0.000 1.227 38 K HN 0.216 nan 8.250 nan 0.000 0.430 39 A N 1.932 124.815 122.820 0.104 0.000 2.288 39 A HA 0.928 5.248 4.320 -0.000 0.000 0.328 39 A C -0.855 176.856 177.584 0.212 0.000 1.123 39 A CA -0.586 51.505 52.037 0.091 0.000 0.861 39 A CB 0.554 19.551 19.000 -0.006 0.000 1.272 39 A HN 0.686 nan 8.150 nan 0.000 0.490 40 F N -1.030 118.924 119.950 0.007 0.000 2.741 40 F HA 0.579 5.106 4.527 -0.000 0.000 0.313 40 F C -0.925 174.881 175.800 0.010 0.000 1.153 40 F CA -1.253 56.755 58.000 0.013 0.000 0.931 40 F CB 1.303 40.315 39.000 0.021 0.000 1.335 40 F HN 0.410 nan 8.300 nan 0.000 0.460 41 N N 1.765 120.573 118.700 0.180 0.000 2.420 41 N HA 0.135 4.875 4.740 -0.000 0.000 0.249 41 N C 0.361 175.999 175.510 0.214 0.000 1.033 41 N CA -0.084 53.009 53.050 0.072 0.000 0.944 41 N CB 1.619 40.154 38.487 0.080 0.000 1.113 41 N HN 0.951 nan 8.380 nan 0.000 0.502 42 Q N 1.543 121.365 119.800 0.037 0.000 2.378 42 Q HA 0.041 4.381 4.340 -0.000 0.000 0.205 42 Q C -0.117 175.979 176.000 0.160 0.000 0.954 42 Q CA 1.055 56.978 55.803 0.200 0.000 0.901 42 Q CB 0.351 29.106 28.738 0.028 0.000 0.981 42 Q HN 0.543 nan 8.270 nan 0.000 0.483 43 E N 0.996 121.255 120.200 0.099 0.000 3.074 43 E HA 0.142 4.492 4.350 -0.000 0.000 0.287 43 E C -2.246 174.402 176.600 0.080 0.000 1.194 43 E CA -1.709 54.741 56.400 0.084 0.000 0.836 43 E CB 1.263 31.001 29.700 0.063 0.000 1.468 43 E HN 0.067 nan 8.360 nan 0.000 0.383 44 P HA -0.175 nan 4.420 nan 0.000 0.222 44 P C 0.905 178.257 177.300 0.086 0.000 1.147 44 P CA 0.934 64.073 63.100 0.065 0.000 0.790 44 P CB 0.256 31.985 31.700 0.049 0.000 0.780 45 E N 0.140 120.402 120.200 0.104 0.000 2.502 45 E HA 0.062 4.412 4.350 -0.000 0.000 0.194 45 E C 1.083 177.779 176.600 0.161 0.000 1.062 45 E CA 0.369 56.856 56.400 0.145 0.000 0.867 45 E CB -0.423 29.346 29.700 0.115 0.000 0.888 45 E HN 0.163 nan 8.360 nan 0.000 0.510 46 A N 0.445 123.349 122.820 0.139 0.000 2.503 46 A HA 0.200 4.520 4.320 -0.000 0.000 0.263 46 A C 0.479 178.168 177.584 0.175 0.000 1.258 46 A CA -0.360 51.759 52.037 0.136 0.000 0.936 46 A CB -0.304 18.748 19.000 0.086 0.000 1.070 46 A HN 0.332 nan 8.150 nan 0.000 0.522 47 C N 0.043 119.466 119.300 0.204 0.000 2.482 47 C HA 0.348 4.808 4.460 -0.000 0.000 0.378 47 C C 0.994 176.218 174.990 0.391 0.000 1.284 47 C CA -0.328 58.821 59.018 0.219 0.000 1.826 47 C CB -1.151 26.644 27.740 0.093 0.000 2.473 47 C HN 0.711 nan 8.230 nan 0.000 0.562 48 W N 3.374 124.772 121.300 0.163 0.000 3.180 48 W HA 0.184 4.843 4.660 -0.000 0.000 0.254 48 W C 1.315 177.981 176.519 0.245 0.000 1.318 48 W CA 0.423 57.886 57.345 0.197 0.000 1.608 48 W CB -0.619 28.912 29.460 0.119 0.000 1.124 48 W HN 0.899 nan 8.180 nan 0.000 0.694 49 E N -0.650 119.697 120.200 0.245 0.000 2.252 49 E HA -0.328 4.022 4.350 -0.000 0.000 0.218 49 E C 1.236 177.941 176.600 0.174 0.000 1.253 49 E CA 0.655 57.144 56.400 0.148 0.000 0.705 49 E CB -1.274 28.523 29.700 0.161 0.000 1.172 49 E HN 0.469 nan 8.360 nan 0.000 0.369 50 C N -1.123 118.299 119.300 0.204 0.000 2.618 50 C HA 0.193 4.653 4.460 -0.000 0.000 0.264 50 C C 1.258 176.461 174.990 0.355 0.000 1.334 50 C CA 0.289 59.431 59.018 0.206 0.000 1.731 50 C CB -0.772 27.180 27.740 0.355 0.000 1.852 50 C HN 0.774 nan 8.230 nan 0.000 0.566 51 Y N 0.771 121.122 120.300 0.085 0.000 4.916 51 Y HA -0.311 4.239 4.550 -0.000 0.000 0.247 51 Y C 1.979 177.926 175.900 0.078 0.000 0.962 51 Y CA 0.789 58.949 58.100 0.100 0.000 1.933 51 Y CB -2.369 36.211 38.460 0.200 0.000 1.451 51 Y HN 0.450 nan 8.280 nan 0.000 0.539 52 S N -0.514 115.298 115.700 0.186 0.000 2.365 52 S HA -0.335 4.135 4.470 -0.000 0.000 0.225 52 S C 2.108 176.746 174.600 0.063 0.000 1.039 52 S CA 1.835 60.107 58.200 0.120 0.000 1.033 52 S CB -0.766 62.495 63.200 0.101 0.000 0.887 52 S HN 0.799 nan 8.310 nan 0.000 0.447 53 C N 1.016 120.330 119.300 0.023 0.000 2.450 53 C HA 0.215 4.675 4.460 -0.000 0.000 0.279 53 C C 2.301 177.264 174.990 -0.046 0.000 1.335 53 C CA -0.226 58.783 59.018 -0.014 0.000 1.749 53 C CB -1.623 26.094 27.740 -0.039 0.000 1.963 53 C HN 0.504 nan 8.230 nan 0.000 0.501 54 I N 1.565 122.084 120.570 -0.084 0.000 2.315 54 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 54 I C 2.792 178.881 176.117 -0.046 0.000 1.117 54 I CA 1.664 62.889 61.300 -0.126 0.000 1.404 54 I CB -0.371 37.456 38.000 -0.288 0.000 1.071 54 I HN 0.358 nan 8.210 nan 0.000 0.419 55 K N 0.609 121.017 120.400 0.014 0.000 2.062 55 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 55 K C 2.147 178.744 176.600 -0.005 0.000 1.051 55 K CA 1.229 57.518 56.287 0.003 0.000 0.941 55 K CB -0.065 32.457 32.500 0.038 0.000 0.719 55 K HN 0.232 nan 8.250 nan 0.000 0.440 56 I N 0.885 121.464 120.570 0.015 0.000 2.676 56 I HA -0.134 4.036 4.170 -0.000 0.000 0.259 56 I C 0.502 176.622 176.117 0.005 0.000 1.194 56 I CA 0.021 61.336 61.300 0.025 0.000 1.473 56 I CB 0.232 38.270 38.000 0.065 0.000 1.096 56 I HN 0.178 nan 8.210 nan 0.000 0.443 57 C N 3.406 122.697 119.300 -0.015 0.000 2.648 57 C HA 0.070 4.529 4.460 -0.000 0.000 0.406 57 C C -0.413 174.560 174.990 -0.029 0.000 1.406 57 C CA -1.292 57.709 59.018 -0.027 0.000 1.610 57 C CB -0.032 27.678 27.740 -0.050 0.000 2.451 57 C HN 0.311 nan 8.230 nan 0.000 0.608 58 P HA -0.123 nan 4.420 nan 0.000 0.215 58 P C 1.418 178.701 177.300 -0.027 0.000 1.157 58 P CA 1.441 64.527 63.100 -0.024 0.000 0.863 58 P CB -0.003 31.685 31.700 -0.021 0.000 0.787 59 Q N -1.441 118.342 119.800 -0.028 0.000 2.311 59 Q HA 0.075 4.415 4.340 -0.000 0.000 0.203 59 Q C 1.471 177.448 176.000 -0.037 0.000 0.954 59 Q CA 1.305 57.090 55.803 -0.029 0.000 0.885 59 Q CB -0.809 27.914 28.738 -0.025 0.000 0.963 59 Q HN 0.341 nan 8.270 nan 0.000 0.471 60 G N 0.492 109.264 108.800 -0.048 0.000 2.198 60 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 60 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 60 G C 0.860 175.713 174.900 -0.080 0.000 1.042 60 G CA 0.586 45.648 45.100 -0.062 0.000 0.791 60 G HN 0.492 nan 8.290 nan 0.000 0.502 61 A N -0.886 121.885 122.820 -0.082 0.000 2.066 61 A HA 0.485 4.805 4.320 -0.000 0.000 0.218 61 A C 1.252 178.726 177.584 -0.184 0.000 1.157 61 A CA 1.000 52.978 52.037 -0.098 0.000 0.670 61 A CB -0.004 18.958 19.000 -0.063 0.000 0.804 61 A HN 0.843 nan 8.150 nan 0.000 0.453 62 I N 1.501 121.951 120.570 -0.201 0.000 2.325 62 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 62 I C -0.205 175.694 176.117 -0.364 0.000 1.019 62 I CA -0.221 60.897 61.300 -0.303 0.000 1.302 62 I CB 1.459 39.325 38.000 -0.222 0.000 1.401 62 I HN 0.017 nan 8.210 nan 0.000 0.485 63 T N 3.857 118.056 114.554 -0.592 0.000 2.940 63 T HA 0.752 5.102 4.350 -0.000 0.000 0.288 63 T C -0.309 174.157 174.700 -0.390 0.000 1.045 63 T CA -0.850 60.984 62.100 -0.442 0.000 1.018 63 T CB 1.972 70.643 68.868 -0.328 0.000 1.151 63 T HN 0.620 nan 8.240 nan 0.000 0.529 64 A N 1.347 124.062 122.820 -0.174 0.000 2.273 64 A HA 0.654 4.974 4.320 -0.000 0.000 0.315 64 A C -0.055 177.571 177.584 0.071 0.000 1.256 64 A CA -0.742 51.236 52.037 -0.097 0.000 0.851 64 A CB 0.504 19.371 19.000 -0.220 0.000 1.172 64 A HN 0.741 nan 8.150 nan 0.000 0.508 65 R N 3.778 124.346 120.500 0.113 0.000 2.210 65 R HA 0.369 4.709 4.340 -0.000 0.000 0.338 65 R C -2.675 173.556 176.300 -0.114 0.000 1.062 65 R CA -1.716 54.395 56.100 0.017 0.000 0.902 65 R CB 0.420 30.694 30.300 -0.043 0.000 1.050 65 R HN 0.368 nan 8.270 nan 0.000 0.461 66 P HA -0.104 nan 4.420 nan 0.000 0.264 66 P C -0.922 176.240 177.300 -0.230 0.000 1.183 66 P CA 0.240 63.260 63.100 -0.133 0.000 0.763 66 P CB 0.168 31.856 31.700 -0.021 0.000 0.807 67 Y N 1.080 121.198 120.300 -0.303 0.000 2.846 67 Y HA -0.141 4.409 4.550 -0.000 0.000 0.382 67 Y C 1.899 177.484 175.900 -0.526 0.000 1.265 67 Y CA 0.529 58.342 58.100 -0.478 0.000 1.639 67 Y CB -0.929 37.039 38.460 -0.819 0.000 1.128 67 Y HN 0.456 nan 8.280 nan 0.000 0.531 68 A N 2.961 125.674 122.820 -0.179 0.000 2.015 68 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 68 A C 1.889 179.412 177.584 -0.101 0.000 1.163 68 A CA 1.436 53.397 52.037 -0.128 0.000 0.646 68 A CB -0.342 18.610 19.000 -0.079 0.000 0.806 68 A HN 0.848 nan 8.150 nan 0.000 0.448 69 D N -1.373 118.971 120.400 -0.092 0.000 2.336 69 D HA 0.047 4.687 4.640 -0.000 0.000 0.229 69 D C 0.699 177.073 176.300 0.123 0.000 1.061 69 D CA 0.784 54.796 54.000 0.020 0.000 0.875 69 D CB -0.232 40.615 40.800 0.079 0.000 0.904 69 D HN 0.632 nan 8.370 nan 0.000 0.525 70 F N -1.694 118.299 119.950 0.072 0.000 2.866 70 F HA 0.498 5.025 4.527 -0.000 0.000 0.400 70 F C -0.111 175.723 175.800 0.057 0.000 0.898 70 F CA -0.775 57.255 58.000 0.049 0.000 1.010 70 F CB -0.033 38.982 39.000 0.025 0.000 1.168 70 F HN 0.055 nan 8.300 nan 0.000 0.575 71 A N 4.258 127.000 122.820 -0.129 0.000 2.260 71 A HA 0.737 5.057 4.320 -0.000 0.000 0.308 71 A C -2.306 175.277 177.584 -0.001 0.000 1.254 71 A CA -1.521 50.521 52.037 0.008 0.000 0.874 71 A CB -0.189 18.769 19.000 -0.070 0.000 1.153 71 A HN 0.139 nan 8.150 nan 0.000 0.527 72 P HA 0.190 nan 4.420 nan 0.000 0.271 72 P C -0.137 177.172 177.300 0.015 0.000 1.244 72 P CA 0.006 63.125 63.100 0.031 0.000 0.793 72 P CB 0.422 32.153 31.700 0.052 0.000 0.984 73 M N -0.505 119.101 119.600 0.010 0.000 2.227 73 M HA 0.408 4.888 4.480 -0.000 0.000 0.316 73 M C 1.435 177.747 176.300 0.019 0.000 1.144 73 M CA 0.811 56.112 55.300 0.002 0.000 1.121 73 M CB 0.532 33.128 32.600 -0.007 0.000 1.440 73 M HN 0.754 nan 8.290 nan 0.000 0.473 74 G N 0.001 108.812 108.800 0.018 0.000 2.308 74 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.221 74 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.221 74 G C 0.310 175.232 174.900 0.036 0.000 1.032 74 G CA -0.312 44.809 45.100 0.034 0.000 0.623 74 G HN 1.090 nan 8.290 nan 0.000 0.506 75 G N -0.250 108.561 108.800 0.019 0.000 2.377 75 G HA2 0.664 4.624 3.960 -0.000 0.000 0.299 75 G HA3 0.664 4.624 3.960 -0.000 0.000 0.299 75 G C -0.441 174.454 174.900 -0.009 0.000 1.150 75 G CA 0.899 45.986 45.100 -0.022 0.000 0.847 75 G HN 1.044 nan 8.290 nan 0.000 0.501 76 T N -0.432 114.112 114.554 -0.017 0.000 2.942 76 T HA 0.406 4.755 4.350 -0.000 0.000 0.327 76 T C -1.129 173.616 174.700 0.075 0.000 1.360 76 T CA -0.471 61.660 62.100 0.052 0.000 1.055 76 T CB 0.825 69.744 68.868 0.084 0.000 1.261 76 T HN 0.680 nan 8.240 nan 0.000 0.485 77 C N 4.539 123.951 119.300 0.187 0.000 2.322 77 C HA 0.727 5.187 4.460 -0.000 0.000 0.324 77 C C -0.190 175.075 174.990 0.458 0.000 1.284 77 C CA -0.831 58.359 59.018 0.286 0.000 1.606 77 C CB -0.583 27.271 27.740 0.190 0.000 2.251 77 C HN 0.755 nan 8.230 nan 0.000 0.502 78 I N 6.081 126.880 120.570 0.382 0.000 2.411 78 I HA 0.347 4.517 4.170 -0.000 0.000 0.284 78 I C -2.187 173.990 176.117 0.101 0.000 1.012 78 I CA -1.606 59.847 61.300 0.255 0.000 1.119 78 I CB 1.875 39.947 38.000 0.120 0.000 1.261 78 I HN 0.404 nan 8.210 nan 0.000 0.448 79 P HA 0.344 nan 4.420 nan 0.000 0.278 79 P C -0.925 176.155 177.300 -0.368 0.000 1.258 79 P CA -0.553 62.102 63.100 -0.742 0.000 0.811 79 P CB 2.099 33.117 31.700 -1.137 0.000 1.063 80 L N 1.196 122.192 121.223 -0.379 0.000 2.514 80 L HA 0.369 4.709 4.340 -0.000 0.000 0.257 80 L C 0.264 177.012 176.870 -0.203 0.000 1.101 80 L CA -0.535 54.176 54.840 -0.214 0.000 0.911 80 L CB 0.732 42.708 42.059 -0.138 0.000 1.162 80 L HN 0.301 nan 8.230 nan 0.000 0.477 81 R N 2.073 122.462 120.500 -0.184 0.000 2.242 81 R HA 0.435 4.775 4.340 -0.000 0.000 0.334 81 R C 0.404 176.663 176.300 -0.069 0.000 1.071 81 R CA 0.087 56.111 56.100 -0.127 0.000 0.922 81 R CB 0.844 31.086 30.300 -0.098 0.000 1.023 81 R HN 0.617 nan 8.270 nan 0.000 0.458 82 G N 0.708 109.477 108.800 -0.052 0.000 2.510 82 G HA2 0.016 3.976 3.960 -0.000 0.000 0.280 82 G HA3 0.016 3.976 3.960 -0.000 0.000 0.280 82 G C 0.830 175.723 174.900 -0.012 0.000 1.386 82 G CA -0.032 45.050 45.100 -0.030 0.000 1.047 82 G HN 0.676 nan 8.290 nan 0.000 0.527 83 S N -1.235 114.462 115.700 -0.006 0.000 2.387 83 S HA -0.075 4.395 4.470 -0.000 0.000 0.226 83 S C 1.501 176.107 174.600 0.010 0.000 1.026 83 S CA 1.744 59.945 58.200 0.002 0.000 0.972 83 S CB -0.216 62.984 63.200 0.000 0.000 0.814 83 S HN 0.779 nan 8.310 nan 0.000 0.477 84 E N 0.600 120.807 120.200 0.012 0.000 2.641 84 E HA 0.273 4.622 4.350 -0.000 0.000 0.224 84 E C -0.871 175.750 176.600 0.034 0.000 0.951 84 E CA -0.176 56.238 56.400 0.023 0.000 1.102 84 E CB 0.245 29.957 29.700 0.020 0.000 1.091 84 E HN 0.649 nan 8.360 nan 0.000 0.507 85 D N 0.555 120.972 120.400 0.028 0.000 2.596 85 D HA 0.460 5.100 4.640 -0.000 0.000 0.262 85 D C -1.191 175.120 176.300 0.019 0.000 1.210 85 D CA -0.616 53.409 54.000 0.042 0.000 0.873 85 D CB 1.427 42.245 40.800 0.031 0.000 1.408 85 D HN 0.098 nan 8.370 nan 0.000 0.441 86 I N -0.402 120.190 120.570 0.038 0.000 2.533 86 I HA 0.470 4.640 4.170 -0.000 0.000 0.290 86 I C -1.406 174.657 176.117 -0.090 0.000 1.056 86 I CA -1.015 60.258 61.300 -0.045 0.000 1.057 86 I CB 1.386 39.389 38.000 0.005 0.000 1.240 86 I HN 0.332 nan 8.210 nan 0.000 0.423 87 M N 6.760 126.241 119.600 -0.199 0.000 2.227 87 M HA 0.347 4.827 4.480 -0.000 0.000 0.335 87 M C -1.719 174.446 176.300 -0.224 0.000 1.053 87 M CA -0.263 54.947 55.300 -0.150 0.000 0.973 87 M CB 1.445 33.982 32.600 -0.104 0.000 1.623 87 M HN 0.438 nan 8.290 nan 0.000 0.434 88 W N 1.173 122.487 121.300 0.022 0.000 2.520 88 W HA 0.545 5.205 4.660 -0.000 0.000 0.323 88 W C 0.080 176.642 176.519 0.072 0.000 1.062 88 W CA -0.474 56.922 57.345 0.085 0.000 1.215 88 W CB 1.822 31.387 29.460 0.175 0.000 1.340 88 W HN 0.351 nan 8.180 nan 0.000 0.516 89 T N 4.956 119.700 114.554 0.317 0.000 2.847 89 T HA 0.465 4.814 4.350 -0.000 0.000 0.291 89 T C -0.929 173.902 174.700 0.219 0.000 0.998 89 T CA -0.635 61.584 62.100 0.199 0.000 0.967 89 T CB 0.016 68.942 68.868 0.097 0.000 0.954 89 T HN 0.187 nan 8.240 nan 0.000 0.441 90 I N 5.491 126.178 120.570 0.196 0.000 2.297 90 I HA 0.406 4.576 4.170 -0.000 0.000 0.291 90 I C 0.448 176.619 176.117 0.089 0.000 1.033 90 I CA -0.777 60.588 61.300 0.109 0.000 1.253 90 I CB 0.957 39.018 38.000 0.101 0.000 1.396 90 I HN 0.431 nan 8.210 nan 0.000 0.476 91 K N 6.820 127.241 120.400 0.036 0.000 2.234 91 K HA 0.434 4.754 4.320 -0.000 0.000 0.277 91 K C -0.786 175.820 176.600 0.010 0.000 1.038 91 K CA -0.477 55.862 56.287 0.086 0.000 0.888 91 K CB 0.842 33.390 32.500 0.081 0.000 1.091 91 K HN 0.208 nan 8.250 nan 0.000 0.467 92 F N 1.657 121.640 119.950 0.054 0.000 2.368 92 F HA 0.285 4.812 4.527 -0.000 0.000 0.315 92 F C 2.109 177.934 175.800 0.043 0.000 1.145 92 F CA -0.235 57.795 58.000 0.050 0.000 1.095 92 F CB 0.748 39.774 39.000 0.043 0.000 1.286 92 F HN 0.554 nan 8.300 nan 0.000 0.530 93 R N 0.945 121.589 120.500 0.240 0.000 2.096 93 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 93 R C 1.500 177.877 176.300 0.128 0.000 1.127 93 R CA 2.060 58.246 56.100 0.143 0.000 0.968 93 R CB -0.325 30.049 30.300 0.123 0.000 0.861 93 R HN 0.794 nan 8.270 nan 0.000 0.440 94 N N -1.204 117.586 118.700 0.150 0.000 2.467 94 N HA 0.057 4.797 4.740 -0.000 0.000 0.184 94 N C 0.987 176.542 175.510 0.077 0.000 1.106 94 N CA 1.046 54.149 53.050 0.088 0.000 0.892 94 N CB 0.681 39.200 38.487 0.054 0.000 0.969 94 N HN 0.381 nan 8.380 nan 0.000 0.454 95 G N -1.437 107.431 108.800 0.115 0.000 2.231 95 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.206 95 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.206 95 G C -0.051 174.907 174.900 0.098 0.000 0.996 95 G CA 0.030 45.184 45.100 0.091 0.000 0.645 95 G HN 0.390 nan 8.290 nan 0.000 0.498 96 S N -0.301 115.456 115.700 0.095 0.000 2.563 96 S HA 0.448 4.918 4.470 -0.000 0.000 0.284 96 S C 0.268 174.985 174.600 0.196 0.000 1.331 96 S CA 0.519 58.745 58.200 0.043 0.000 1.047 96 S CB 1.827 64.898 63.200 -0.216 0.000 0.859 96 S HN 0.974 nan 8.310 nan 0.000 0.514 97 V N 3.747 123.734 119.914 0.121 0.000 2.623 97 V HA 0.409 4.529 4.120 -0.000 0.000 0.304 97 V C -0.500 175.642 176.094 0.080 0.000 1.054 97 V CA -0.802 61.587 62.300 0.150 0.000 0.882 97 V CB 1.851 33.721 31.823 0.078 0.000 1.002 97 V HN 0.769 nan 8.190 nan 0.000 0.424 98 K N 4.599 125.072 120.400 0.121 0.000 2.270 98 K HA 0.780 5.100 4.320 -0.000 0.000 0.255 98 K C -0.867 175.596 176.600 -0.228 0.000 0.936 98 K CA -0.877 55.363 56.287 -0.078 0.000 0.809 98 K CB 2.894 35.412 32.500 0.029 0.000 1.131 98 K HN 0.548 nan 8.250 nan 0.000 0.427 99 R N 1.776 121.993 120.500 -0.473 0.000 2.778 99 R HA 0.592 4.932 4.340 -0.000 0.000 0.277 99 R C -0.907 174.914 176.300 -0.799 0.000 0.977 99 R CA -0.680 55.177 56.100 -0.405 0.000 0.950 99 R CB 1.193 31.379 30.300 -0.191 0.000 1.165 99 R HN 0.424 nan 8.270 nan 0.000 0.474 100 F N 0.047 119.969 119.950 -0.047 0.000 2.626 100 F HA 0.508 5.035 4.527 -0.000 0.000 0.311 100 F C -0.215 175.349 175.800 -0.393 0.000 1.088 100 F CA -0.954 56.889 58.000 -0.261 0.000 0.949 100 F CB 2.266 41.062 39.000 -0.340 0.000 1.322 100 F HN 0.090 nan 8.300 nan 0.000 0.461 101 K N 2.162 122.303 120.400 -0.431 0.000 2.535 101 K HA 0.612 4.932 4.320 -0.000 0.000 0.250 101 K C -2.119 174.196 176.600 -0.475 0.000 0.948 101 K CA -0.380 55.692 56.287 -0.358 0.000 0.796 101 K CB 1.587 34.006 32.500 -0.135 0.000 1.216 101 K HN 0.596 nan 8.250 nan 0.000 0.432 102 F N 3.049 123.093 119.950 0.158 0.000 2.577 102 F HA 0.473 5.000 4.527 -0.000 0.000 0.318 102 F C -2.053 173.795 175.800 0.080 0.000 1.065 102 F CA -2.434 55.637 58.000 0.119 0.000 0.929 102 F CB 1.844 40.926 39.000 0.137 0.000 1.237 102 F HN 0.343 nan 8.300 nan 0.000 0.468 103 P HA 0.243 nan 4.420 nan 0.000 0.275 103 P C 0.289 177.676 177.300 0.145 0.000 1.228 103 P CA -0.083 63.109 63.100 0.154 0.000 0.786 103 P CB 0.901 32.669 31.700 0.113 0.000 0.927 104 I N -0.884 119.747 120.570 0.102 0.000 4.124 104 I HA 0.458 4.628 4.170 -0.000 0.000 0.311 104 I C 0.567 176.718 176.117 0.057 0.000 1.259 104 I CA 0.176 61.528 61.300 0.085 0.000 1.315 104 I CB 0.510 38.560 38.000 0.083 0.000 1.223 104 I HN 0.110 nan 8.210 nan 0.000 0.441 105 R N 0.723 121.252 120.500 0.048 0.000 2.579 105 R HA 0.262 4.602 4.340 -0.000 0.000 0.260 105 R C 0.364 176.682 176.300 0.030 0.000 1.103 105 R CA 0.500 56.621 56.100 0.035 0.000 0.942 105 R CB 1.595 31.913 30.300 0.029 0.000 1.251 105 R HN 0.230 nan 8.270 nan 0.000 0.450 106 T N -1.648 112.921 114.554 0.024 0.000 2.976 106 T HA 0.004 4.353 4.350 -0.000 0.000 0.257 106 T C 0.958 175.667 174.700 0.016 0.000 1.051 106 T CA 1.089 63.202 62.100 0.021 0.000 1.141 106 T CB -0.061 68.819 68.868 0.019 0.000 0.881 106 T HN 0.614 nan 8.240 nan 0.000 0.461 107 T N 1.523 116.085 114.554 0.013 0.000 2.922 107 T HA 0.595 4.945 4.350 -0.000 0.000 0.285 107 T C -2.782 171.923 174.700 0.010 0.000 1.005 107 T CA -1.988 60.117 62.100 0.010 0.000 1.061 107 T CB 1.182 70.054 68.868 0.006 0.000 1.007 107 T HN 0.092 nan 8.240 nan 0.000 0.502 108 P HA 0.123 nan 4.420 nan 0.000 0.269 108 P C -0.086 177.218 177.300 0.006 0.000 1.215 108 P CA -0.324 62.779 63.100 0.006 0.000 0.780 108 P CB 0.474 32.177 31.700 0.004 0.000 0.898 109 E N 1.171 121.375 120.200 0.007 0.000 2.376 109 E HA 0.143 4.493 4.350 -0.000 0.000 0.266 109 E C 1.039 177.641 176.600 0.004 0.000 1.009 109 E CA 0.869 57.273 56.400 0.008 0.000 0.902 109 E CB -0.188 29.517 29.700 0.009 0.000 0.972 109 E HN 0.802 nan 8.360 nan 0.000 0.439 110 G N 3.394 112.196 108.800 0.004 0.000 2.160 110 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 110 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 110 G C 0.572 175.470 174.900 -0.003 0.000 1.022 110 G CA 0.814 45.914 45.100 0.001 0.000 0.741 110 G HN 0.637 nan 8.290 nan 0.000 0.508 111 S N -1.257 114.441 115.700 -0.004 0.000 2.540 111 S HA 0.421 4.891 4.470 -0.000 0.000 0.222 111 S C 0.934 175.526 174.600 -0.013 0.000 1.008 111 S CA 0.020 58.216 58.200 -0.006 0.000 0.939 111 S CB 0.295 63.493 63.200 -0.002 0.000 0.865 111 S HN 0.513 nan 8.310 nan 0.000 0.499 112 I N 2.862 123.420 120.570 -0.021 0.000 2.664 112 I HA 0.082 4.252 4.170 -0.000 0.000 0.284 112 I C 0.123 176.205 176.117 -0.058 0.000 1.154 112 I CA 0.347 61.625 61.300 -0.037 0.000 1.402 112 I CB 0.344 38.317 38.000 -0.044 0.000 1.395 112 I HN 0.059 nan 8.210 nan 0.000 0.545 113 K N 9.118 129.485 120.400 -0.054 0.000 2.300 113 K HA 0.241 4.561 4.320 -0.000 0.000 0.264 113 K C -1.382 175.138 176.600 -0.133 0.000 1.083 113 K CA -1.398 54.848 56.287 -0.069 0.000 0.958 113 K CB 0.984 33.476 32.500 -0.014 0.000 1.318 113 K HN 0.387 nan 8.250 nan 0.000 0.448 114 P HA -0.140 nan 4.420 nan 0.000 0.218 114 P C 0.391 177.432 177.300 -0.432 0.000 1.149 114 P CA 1.367 64.162 63.100 -0.508 0.000 0.817 114 P CB 0.189 31.315 31.700 -0.956 0.000 0.785 115 F N -0.781 119.212 119.950 0.071 0.000 2.680 115 F HA 0.227 4.754 4.527 -0.000 0.000 0.290 115 F C 1.233 177.080 175.800 0.079 0.000 1.114 115 F CA -0.643 57.407 58.000 0.083 0.000 1.333 115 F CB -0.274 38.716 39.000 -0.016 0.000 1.091 115 F HN -0.217 nan 8.300 nan 0.000 0.606 116 E N 1.347 121.657 120.200 0.184 0.000 2.694 116 E HA 0.108 4.457 4.350 -0.000 0.000 0.250 116 E C 1.196 177.863 176.600 0.111 0.000 0.963 116 E CA 1.131 57.605 56.400 0.123 0.000 0.949 116 E CB 0.152 29.895 29.700 0.071 0.000 0.911 116 E HN 0.577 nan 8.360 nan 0.000 0.500 117 G N 4.464 113.327 108.800 0.104 0.000 2.299 117 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.237 117 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.237 117 G C 0.103 175.068 174.900 0.108 0.000 1.027 117 G CA 0.239 45.391 45.100 0.086 0.000 0.619 117 G HN 0.492 nan 8.290 nan 0.000 0.513 118 K N 1.721 122.221 120.400 0.167 0.000 2.219 118 K HA 0.482 4.802 4.320 -0.000 0.000 0.258 118 K C -2.020 174.712 176.600 0.220 0.000 1.008 118 K CA -1.622 54.793 56.287 0.214 0.000 0.928 118 K CB -0.034 32.692 32.500 0.377 0.000 0.983 118 K HN 0.189 nan 8.250 nan 0.000 0.484 119 P HA 0.023 nan 4.420 nan 0.000 0.269 119 P C -0.184 177.256 177.300 0.234 0.000 1.217 119 P CA 0.105 63.312 63.100 0.177 0.000 0.783 119 P CB 0.499 32.281 31.700 0.138 0.000 0.898 120 E N 0.169 120.442 120.200 0.121 0.000 2.345 120 E HA 0.407 4.757 4.350 -0.000 0.000 0.259 120 E C -0.064 176.580 176.600 0.074 0.000 1.117 120 E CA -0.864 55.565 56.400 0.050 0.000 0.913 120 E CB 0.616 30.316 29.700 -0.000 0.000 1.057 120 E HN 0.476 nan 8.360 nan 0.000 0.432 121 A N 1.276 124.090 122.820 -0.009 0.000 2.546 121 A HA 0.246 4.566 4.320 -0.000 0.000 0.243 121 A C 0.670 178.275 177.584 0.034 0.000 1.063 121 A CA 0.747 52.795 52.037 0.019 0.000 0.757 121 A CB 0.112 19.074 19.000 -0.063 0.000 0.991 121 A HN 0.709 nan 8.150 nan 0.000 0.503 122 G N 0.844 109.680 108.800 0.061 0.000 3.226 122 G HA2 0.343 4.303 3.960 -0.000 0.000 0.190 122 G HA3 0.343 4.303 3.960 -0.000 0.000 0.190 122 G C -0.383 174.532 174.900 0.026 0.000 1.988 122 G CA 0.293 45.418 45.100 0.041 0.000 0.859 122 G HN 0.690 nan 8.290 nan 0.000 0.631 123 D N 0.220 120.636 120.400 0.027 0.000 2.280 123 D HA 0.272 4.912 4.640 -0.000 0.000 0.243 123 D C 1.364 177.676 176.300 0.019 0.000 1.129 123 D CA -0.288 53.723 54.000 0.018 0.000 0.848 123 D CB 1.360 42.169 40.800 0.016 0.000 1.107 123 D HN 0.056 nan 8.370 nan 0.000 0.471 124 L N 2.847 124.077 121.223 0.012 0.000 2.549 124 L HA -0.043 4.297 4.340 -0.000 0.000 0.229 124 L C 1.447 178.324 176.870 0.011 0.000 1.158 124 L CA 0.751 55.598 54.840 0.011 0.000 0.842 124 L CB 0.120 42.181 42.059 0.003 0.000 0.952 124 L HN 0.383 nan 8.230 nan 0.000 0.452 125 E N -0.756 119.450 120.200 0.011 0.000 2.465 125 E HA 0.024 4.374 4.350 -0.000 0.000 0.209 125 E C 0.296 176.902 176.600 0.010 0.000 0.951 125 E CA -0.121 56.284 56.400 0.009 0.000 0.997 125 E CB 0.317 30.020 29.700 0.006 0.000 1.025 125 E HN 0.472 nan 8.360 nan 0.000 0.500 126 N N -0.301 118.407 118.700 0.013 0.000 2.491 126 N HA 0.084 4.824 4.740 -0.000 0.000 0.279 126 N C 0.486 176.006 175.510 0.016 0.000 1.236 126 N CA -0.248 52.810 53.050 0.013 0.000 0.982 126 N CB 0.326 38.821 38.487 0.012 0.000 1.194 126 N HN -0.273 nan 8.380 nan 0.000 0.582 127 E N -0.515 119.693 120.200 0.014 0.000 2.465 127 E HA 0.180 4.530 4.350 -0.000 0.000 0.191 127 E C -0.189 176.421 176.600 0.017 0.000 1.053 127 E CA -0.155 56.254 56.400 0.015 0.000 0.869 127 E CB -0.177 29.529 29.700 0.010 0.000 0.977 127 E HN 0.478 nan 8.360 nan 0.000 0.483 128 L N 1.991 123.226 121.223 0.019 0.000 2.410 128 L HA 0.039 4.379 4.340 -0.000 0.000 0.273 128 L C 0.289 177.182 176.870 0.038 0.000 1.144 128 L CA -0.460 54.391 54.840 0.019 0.000 0.863 128 L CB 0.256 42.325 42.059 0.017 0.000 1.140 128 L HN -0.128 nan 8.230 nan 0.000 0.463 129 L N 3.264 124.502 121.223 0.025 0.000 2.472 129 L HA 0.009 4.349 4.340 -0.000 0.000 0.260 129 L C 1.035 177.932 176.870 0.046 0.000 1.209 129 L CA 0.376 55.248 54.840 0.053 0.000 0.817 129 L CB 0.104 42.160 42.059 -0.005 0.000 1.106 129 L HN 0.528 nan 8.230 nan 0.000 0.479 130 F N -1.132 118.835 119.950 0.028 0.000 2.269 130 F HA -0.114 4.413 4.527 -0.000 0.000 0.301 130 F C 1.795 177.615 175.800 0.033 0.000 1.082 130 F CA 1.078 59.093 58.000 0.026 0.000 1.360 130 F CB -1.204 37.811 39.000 0.026 0.000 1.041 130 F HN 0.533 nan 8.300 nan 0.000 0.512 131 T N -2.660 111.458 114.554 -0.728 0.000 3.129 131 T HA 0.196 4.545 4.350 -0.000 0.000 0.251 131 T C 0.329 174.896 174.700 -0.221 0.000 1.117 131 T CA -0.191 61.601 62.100 -0.513 0.000 1.034 131 T CB -0.402 68.081 68.868 -0.642 0.000 0.968 131 T HN 0.441 nan 8.240 nan 0.000 0.526 132 E N 0.999 121.108 120.200 -0.152 0.000 2.232 132 E HA 0.484 4.834 4.350 -0.000 0.000 0.265 132 E C 0.717 177.294 176.600 -0.038 0.000 1.001 132 E CA -0.299 56.053 56.400 -0.079 0.000 0.870 132 E CB 1.628 31.291 29.700 -0.061 0.000 1.175 132 E HN 0.333 nan 8.360 nan 0.000 0.407 133 T N -2.846 111.692 114.554 -0.025 0.000 3.048 133 T HA 0.488 4.838 4.350 -0.000 0.000 0.254 133 T C 0.294 174.990 174.700 -0.007 0.000 0.942 133 T CA -0.002 62.091 62.100 -0.011 0.000 0.931 133 T CB 0.602 69.464 68.868 -0.009 0.000 1.220 133 T HN 0.431 nan 8.240 nan 0.000 0.503 134 A N 0.620 123.433 122.820 -0.011 0.000 2.556 134 A HA 0.845 5.164 4.320 -0.000 0.000 0.294 134 A C -1.898 175.680 177.584 -0.010 0.000 1.091 134 A CA -0.909 51.124 52.037 -0.008 0.000 0.704 134 A CB 1.325 20.321 19.000 -0.006 0.000 1.300 134 A HN 0.356 nan 8.150 nan 0.000 0.406 135 L N 0.597 121.816 121.223 -0.007 0.000 2.409 135 L HA 0.534 4.873 4.340 -0.000 0.000 0.262 135 L C 0.012 176.878 176.870 -0.005 0.000 0.992 135 L CA -0.837 53.999 54.840 -0.007 0.000 0.817 135 L CB 2.633 44.688 42.059 -0.005 0.000 1.350 135 L HN 0.817 nan 8.230 nan 0.000 0.411 136 T N 0.626 115.177 114.554 -0.006 0.000 2.898 136 T HA 0.402 4.752 4.350 -0.000 0.000 0.301 136 T C -0.102 174.595 174.700 -0.004 0.000 1.049 136 T CA -0.459 61.638 62.100 -0.005 0.000 1.095 136 T CB 1.580 70.445 68.868 -0.005 0.000 0.976 136 T HN 0.216 nan 8.240 nan 0.000 0.539 137 V N 3.315 123.227 119.914 -0.003 0.000 2.604 137 V HA 0.362 4.481 4.120 -0.000 0.000 0.305 137 V C -2.078 174.015 176.094 -0.003 0.000 1.043 137 V CA -1.954 60.344 62.300 -0.002 0.000 0.888 137 V CB 1.292 33.114 31.823 -0.002 0.000 0.995 137 V HN 0.797 nan 8.190 nan 0.000 0.429 138 P HA 0.018 nan 4.420 nan 0.000 0.261 138 P C 0.882 178.180 177.300 -0.003 0.000 1.165 138 P CA 0.178 63.276 63.100 -0.003 0.000 0.759 138 P CB 0.456 32.154 31.700 -0.002 0.000 0.772 139 Q N 1.004 120.802 119.800 -0.003 0.000 1.978 139 Q HA -0.120 4.220 4.340 -0.000 0.000 0.211 139 Q C 0.321 176.319 176.000 -0.003 0.000 1.013 139 Q CA 1.536 57.337 55.803 -0.003 0.000 0.869 139 Q CB -0.306 28.430 28.738 -0.003 0.000 0.953 139 Q HN 0.329 nan 8.270 nan 0.000 0.415 140 V N -0.104 119.808 119.914 -0.003 0.000 2.531 140 V HA 0.598 4.718 4.120 -0.000 0.000 0.301 140 V C -0.712 175.381 176.094 -0.002 0.000 1.034 140 V CA -0.671 61.627 62.300 -0.002 0.000 0.865 140 V CB 1.612 33.433 31.823 -0.003 0.000 0.995 140 V HN 0.270 nan 8.190 nan 0.000 0.424 141 A N 5.512 128.331 122.820 -0.002 0.000 2.318 141 A HA 0.923 5.243 4.320 -0.000 0.000 0.317 141 A C -1.122 176.461 177.584 -0.002 0.000 1.159 141 A CA -0.380 51.656 52.037 -0.002 0.000 0.799 141 A CB 0.906 19.905 19.000 -0.002 0.000 1.194 141 A HN 0.656 nan 8.150 nan 0.000 0.479 142 L N 1.421 122.642 121.223 -0.002 0.000 2.313 142 L HA 0.758 5.098 4.340 -0.000 0.000 0.268 142 L C 1.055 177.924 176.870 -0.002 0.000 1.010 142 L CA 0.208 55.047 54.840 -0.002 0.000 0.814 142 L CB 2.021 44.079 42.059 -0.002 0.000 1.304 142 L HN 0.772 nan 8.230 nan 0.000 0.441 143 G N 0.116 108.914 108.800 -0.002 0.000 4.828 143 G HA2 0.223 4.183 3.960 -0.000 0.000 0.294 143 G HA3 0.223 4.183 3.960 -0.000 0.000 0.294 143 G C -0.321 174.578 174.900 -0.002 0.000 1.288 143 G CA -0.268 44.831 45.100 -0.002 0.000 0.987 143 G HN 0.468 nan 8.290 nan 0.000 0.587 144 Q N 1.257 121.055 119.800 -0.002 0.000 2.344 144 Q HA 0.165 4.505 4.340 -0.000 0.000 0.253 144 Q C 0.101 176.100 176.000 -0.002 0.000 1.050 144 Q CA -0.042 55.759 55.803 -0.003 0.000 0.912 144 Q CB 1.684 30.420 28.738 -0.003 0.000 1.258 144 Q HN 0.293 nan 8.270 nan 0.000 0.443 145 K N 1.064 121.463 120.400 -0.002 0.000 2.355 145 K HA 0.134 4.454 4.320 -0.000 0.000 0.270 145 K C 0.709 177.307 176.600 -0.002 0.000 1.003 145 K CA 0.105 56.391 56.287 -0.002 0.000 0.957 145 K CB 0.784 33.283 32.500 -0.002 0.000 0.939 145 K HN 0.677 nan 8.250 nan 0.000 0.482 146 A N 3.493 126.312 122.820 -0.002 0.000 1.855 146 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 146 A C -0.270 177.313 177.584 -0.002 0.000 1.191 146 A CA 0.975 53.011 52.037 -0.002 0.000 0.613 146 A CB -0.195 18.803 19.000 -0.002 0.000 0.829 146 A HN 0.855 nan 8.150 nan 0.000 0.442 147 Q N -0.745 119.053 119.800 -0.002 0.000 3.120 147 Q HA -0.128 4.212 4.340 -0.000 0.000 0.056 147 Q C -0.830 175.170 176.000 -0.001 0.000 1.648 147 Q CA 1.085 56.887 55.803 -0.002 0.000 0.302 147 Q CB -1.032 27.704 28.738 -0.003 0.000 0.588 147 Q HN 0.940 nan 8.270 nan 0.000 0.322 148 I N -1.685 118.885 120.570 -0.001 0.000 2.474 148 I HA 0.607 4.777 4.170 -0.000 0.000 0.294 148 I C 1.127 177.244 176.117 0.001 0.000 1.005 148 I CA -0.249 61.051 61.300 0.000 0.000 1.113 148 I CB 1.319 39.319 38.000 0.001 0.000 1.289 148 I HN 0.678 nan 8.210 nan 0.000 0.436 149 A N 3.751 126.571 122.820 0.001 0.000 1.940 149 A HA -0.205 4.114 4.320 -0.000 0.000 0.219 149 A C 1.467 179.054 177.584 0.004 0.000 1.176 149 A CA 2.142 54.180 52.037 0.002 0.000 0.631 149 A CB -0.631 18.369 19.000 0.001 0.000 0.814 149 A HN 1.034 nan 8.150 nan 0.000 0.446 150 D N -2.332 118.072 120.400 0.005 0.000 3.587 150 D HA -0.222 4.418 4.640 -0.000 0.000 0.199 150 D C 0.594 176.901 176.300 0.011 0.000 1.393 150 D CA 2.106 56.111 54.000 0.008 0.000 2.278 150 D CB -1.731 39.073 40.800 0.008 0.000 1.271 150 D HN 1.162 nan 8.370 nan 0.000 0.427 151 A N 0.662 123.490 122.820 0.013 0.000 2.546 151 A HA 0.299 4.619 4.320 -0.000 0.000 0.243 151 A C 1.182 178.777 177.584 0.019 0.000 1.063 151 A CA 1.083 53.131 52.037 0.019 0.000 0.757 151 A CB 0.203 19.215 19.000 0.021 0.000 0.991 151 A HN 0.448 nan 8.150 nan 0.000 0.503 152 E N 1.683 121.897 120.200 0.023 0.000 2.478 152 E HA 0.018 4.368 4.350 -0.000 0.000 0.198 152 E C 0.444 177.061 176.600 0.028 0.000 1.046 152 E CA 1.042 57.456 56.400 0.024 0.000 0.870 152 E CB -0.354 29.361 29.700 0.025 0.000 0.818 152 E HN 0.561 nan 8.360 nan 0.000 0.527 153 T N -2.018 112.555 114.554 0.031 0.000 2.893 153 T HA 0.461 4.811 4.350 -0.000 0.000 0.291 153 T C 0.506 175.214 174.700 0.014 0.000 1.028 153 T CA -0.455 61.664 62.100 0.032 0.000 0.995 153 T CB 1.710 70.614 68.868 0.059 0.000 1.051 153 T HN 0.061 nan 8.240 nan 0.000 0.470 154 S N 0.469 116.166 115.700 -0.004 0.000 2.557 154 S HA 0.152 4.622 4.470 -0.000 0.000 0.223 154 S C 0.421 174.983 174.600 -0.064 0.000 0.969 154 S CA -0.599 57.585 58.200 -0.027 0.000 0.927 154 S CB -0.361 62.820 63.200 -0.032 0.000 0.806 154 S HN 0.734 nan 8.310 nan 0.000 0.489 155 Q N 0.783 120.549 119.800 -0.057 0.000 2.373 155 Q HA 0.432 4.772 4.340 -0.000 0.000 0.255 155 Q C -0.855 175.031 176.000 -0.191 0.000 0.980 155 Q CA -0.113 55.595 55.803 -0.158 0.000 0.882 155 Q CB 1.220 29.956 28.738 -0.003 0.000 1.249 155 Q HN 0.501 nan 8.270 nan 0.000 0.438 156 c N 2.958 121.279 118.600 -0.465 0.000 2.716 156 c HA 0.462 5.032 4.570 -0.000 0.000 0.366 156 c C -1.645 172.159 174.090 -0.477 0.000 1.073 156 c CA -0.651 55.518 56.329 -0.268 0.000 1.260 156 c CB 0.099 42.535 42.510 -0.123 0.000 1.755 156 c HN 1.102 nan 8.230 nan 0.000 0.475 157 W N 4.956 126.275 121.300 0.033 0.000 1.894 157 W HA 0.428 5.088 4.660 -0.000 0.000 0.342 157 W C 0.435 176.823 176.519 -0.220 0.000 0.861 157 W CA -0.436 56.849 57.345 -0.099 0.000 2.584 157 W CB 0.257 29.613 29.460 -0.173 0.000 1.373 157 W HN 0.691 nan 8.180 nan 0.000 0.599 158 F N 0.185 120.212 119.950 0.128 0.000 2.711 158 F HA 0.052 4.579 4.527 -0.000 0.000 0.296 158 F C 1.099 176.933 175.800 0.056 0.000 1.096 158 F CA 0.309 58.363 58.000 0.090 0.000 1.280 158 F CB 0.635 39.670 39.000 0.059 0.000 1.060 158 F HN -0.196 nan 8.300 nan 0.000 0.608 159 D N -0.399 120.121 120.400 0.200 0.000 1.931 159 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 159 D C -0.148 176.206 176.300 0.091 0.000 1.305 159 D CA 0.980 55.050 54.000 0.117 0.000 1.398 159 D CB -0.972 39.895 40.800 0.112 0.000 1.389 159 D HN 0.069 nan 8.370 nan 0.000 0.614 160 L N 1.457 122.751 121.223 0.119 0.000 2.333 160 L HA 0.347 4.686 4.340 -0.000 0.000 0.280 160 L C -1.396 175.491 176.870 0.028 0.000 1.004 160 L CA -1.849 53.019 54.840 0.047 0.000 0.820 160 L CB 1.670 43.736 42.059 0.012 0.000 1.247 160 L HN -0.271 nan 8.230 nan 0.000 0.416 161 P HA -0.281 nan 4.420 nan 0.000 0.226 161 P C 0.446 177.742 177.300 -0.006 0.000 1.156 161 P CA 1.039 64.134 63.100 -0.008 0.000 0.855 161 P CB -0.215 31.474 31.700 -0.019 0.000 0.764 162 c N -2.511 116.081 118.600 -0.013 0.000 4.533 162 c HA -0.104 4.466 4.570 -0.000 0.000 0.304 162 c C 1.671 175.744 174.090 -0.028 0.000 1.316 162 c CA 0.548 56.869 56.329 -0.013 0.000 2.053 162 c CB -2.464 40.083 42.510 0.062 0.000 1.242 162 c HN 0.414 nan 8.230 nan 0.000 0.758 163 E N 0.505 120.676 120.200 -0.048 0.000 2.192 163 E HA 0.115 4.465 4.350 -0.000 0.000 0.196 163 E C 1.884 178.458 176.600 -0.042 0.000 0.922 163 E CA 1.141 57.519 56.400 -0.036 0.000 0.924 163 E CB -0.057 29.624 29.700 -0.032 0.000 0.911 163 E HN 0.613 nan 8.360 nan 0.000 0.478 164 G N 1.236 110.002 108.800 -0.057 0.000 3.455 164 G HA2 0.210 4.170 3.960 -0.000 0.000 0.250 164 G HA3 0.210 4.170 3.960 -0.000 0.000 0.250 164 G C 0.526 175.387 174.900 -0.065 0.000 1.071 164 G CA 0.184 45.251 45.100 -0.054 0.000 1.812 164 G HN 0.154 nan 8.290 nan 0.000 0.643 165 G N 0.481 109.248 108.800 -0.055 0.000 2.726 165 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.283 165 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.283 165 G C 0.951 175.829 174.900 -0.036 0.000 0.689 165 G CA -0.087 44.982 45.100 -0.051 0.000 2.087 165 G HN 0.550 nan 8.290 nan 0.000 0.546 166 N N 1.478 120.150 118.700 -0.047 0.000 2.244 166 N HA -0.075 4.665 4.740 -0.000 0.000 0.183 166 N C 1.590 177.089 175.510 -0.018 0.000 1.016 166 N CA 0.929 53.960 53.050 -0.031 0.000 0.866 166 N CB 0.135 38.600 38.487 -0.037 0.000 0.980 166 N HN 0.691 nan 8.380 nan 0.000 0.430 167 R N 0.000 120.490 120.500 -0.017 0.000 2.786 167 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 167 R CA 0.000 56.101 56.100 0.002 0.000 0.921 167 R CB 0.000 30.305 30.300 0.008 0.000 0.687 167 R HN 0.000 nan 8.270 nan 0.000 0.535