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 3he7_1_C DATA FIRST_RESID 1 DATA SEQUENCE TQVEQSPQSL VVRQGENSVL QcNYSVTPDN HLRWFKQDTG KGLVSLTVLV DATA SEQUENCE DQKDKTSNGR XYSATLDKDA KHSTLHITAT LLDDTATYIc VVGDRGSALG DATA SEQUENCE XXRLHFGAGT QLIVIPDIQN PDPAVYQLRX XXXXDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKCVLDMRS MDFKSNSAVA WSNKSXXAcA NAFNNSIIPE DATA SEQUENCE DTFFPSP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.720 174.700 0.034 0.000 1.109 1 T CA 0.000 62.132 62.100 0.053 0.000 1.349 1 T CB 0.000 68.897 68.868 0.048 0.000 0.612 2 Q N 2.282 122.098 119.800 0.027 0.000 2.319 2 Q HA 0.364 4.690 4.340 -0.023 0.000 0.209 2 Q C -0.069 175.930 176.000 -0.002 0.000 0.884 2 Q CA 0.136 55.918 55.803 -0.035 0.000 0.938 2 Q CB 1.028 29.651 28.738 -0.191 0.000 1.098 2 Q HN 0.516 nan 8.270 nan 0.000 0.517 3 V N 1.424 121.357 119.914 0.031 0.000 2.444 3 V HA 0.301 4.406 4.120 -0.023 0.000 0.294 3 V C -0.698 175.427 176.094 0.052 0.000 1.022 3 V CA -0.617 61.711 62.300 0.047 0.000 0.850 3 V CB 1.806 33.633 31.823 0.006 0.000 0.992 3 V HN 0.083 nan 8.190 nan 0.000 0.426 4 E N 3.696 123.935 120.200 0.065 0.000 2.176 4 E HA 0.517 4.853 4.350 -0.023 0.000 0.267 4 E C -1.003 175.648 176.600 0.085 0.000 0.893 4 E CA -0.603 55.836 56.400 0.065 0.000 0.761 4 E CB 2.389 32.121 29.700 0.053 0.000 1.133 4 E HN 0.630 nan 8.360 nan 0.000 0.409 5 Q N 1.216 121.072 119.800 0.093 0.000 2.274 5 Q HA 0.549 4.875 4.340 -0.023 0.000 0.260 5 Q C -0.965 175.111 176.000 0.126 0.000 0.974 5 Q CA -0.631 55.252 55.803 0.132 0.000 0.876 5 Q CB 2.358 31.188 28.738 0.153 0.000 1.297 5 Q HN 0.281 nan 8.270 nan 0.000 0.446 6 S N 2.049 117.836 115.700 0.145 0.000 2.572 6 S HA 0.559 5.015 4.470 -0.023 0.000 0.274 6 S C -2.585 172.076 174.600 0.102 0.000 1.150 6 S CA -1.295 56.969 58.200 0.107 0.000 0.944 6 S CB 1.328 64.583 63.200 0.091 0.000 1.071 6 S HN 0.373 nan 8.310 nan 0.000 0.479 7 P HA 0.282 nan 4.420 nan 0.000 0.289 7 P C 0.232 177.582 177.300 0.084 0.000 1.299 7 P CA -0.280 62.860 63.100 0.068 0.000 0.766 7 P CB 0.587 32.317 31.700 0.050 0.000 1.226 8 Q N -0.502 119.342 119.800 0.074 0.000 2.020 8 Q HA 0.018 4.344 4.340 -0.023 0.000 0.198 8 Q C 0.796 176.849 176.000 0.088 0.000 0.974 8 Q CA 1.225 57.076 55.803 0.081 0.000 0.829 8 Q CB -0.338 28.439 28.738 0.065 0.000 0.894 8 Q HN 0.569 nan 8.270 nan 0.000 0.433 9 S N -0.186 115.558 115.700 0.074 0.000 2.568 9 S HA 0.638 5.094 4.470 -0.023 0.000 0.293 9 S C -1.141 173.497 174.600 0.063 0.000 1.089 9 S CA -0.980 57.266 58.200 0.076 0.000 0.945 9 S CB 2.227 65.468 63.200 0.069 0.000 1.077 9 S HN 0.143 nan 8.310 nan 0.000 0.485 10 L N 2.294 123.555 121.223 0.063 0.000 2.441 10 L HA 0.630 4.956 4.340 -0.023 0.000 0.270 10 L C -1.489 175.407 176.870 0.043 0.000 0.973 10 L CA -0.558 54.307 54.840 0.042 0.000 0.842 10 L CB 1.838 43.910 42.059 0.022 0.000 1.239 10 L HN 0.690 nan 8.230 nan 0.000 0.406 11 V N 5.817 125.752 119.914 0.036 0.000 2.364 11 V HA 0.638 4.744 4.120 -0.023 0.000 0.272 11 V C -0.145 175.962 176.094 0.022 0.000 1.036 11 V CA -0.430 61.890 62.300 0.034 0.000 0.880 11 V CB 1.431 33.275 31.823 0.036 0.000 0.991 11 V HN 0.604 nan 8.190 nan 0.000 0.460 12 V N 2.749 122.674 119.914 0.018 0.000 2.823 12 V HA 0.657 4.763 4.120 -0.023 0.000 0.312 12 V C -0.193 175.904 176.094 0.005 0.000 1.072 12 V CA -1.369 60.935 62.300 0.007 0.000 0.937 12 V CB 1.845 33.666 31.823 -0.004 0.000 1.013 12 V HN 0.754 nan 8.190 nan 0.000 0.430 13 R N 2.231 122.731 120.500 -0.001 0.000 2.442 13 R HA 0.233 4.559 4.340 -0.023 0.000 0.291 13 R C 0.323 176.616 176.300 -0.011 0.000 1.069 13 R CA -0.205 55.891 56.100 -0.006 0.000 1.022 13 R CB 0.569 30.864 30.300 -0.007 0.000 0.976 13 R HN 0.921 nan 8.270 nan 0.000 0.443 14 Q N 1.472 121.263 119.800 -0.015 0.000 2.368 14 Q HA -0.126 4.200 4.340 -0.023 0.000 0.331 14 Q C 0.707 176.694 176.000 -0.022 0.000 1.086 14 Q CA 1.488 57.280 55.803 -0.019 0.000 1.031 14 Q CB 0.257 28.980 28.738 -0.025 0.000 1.125 14 Q HN 0.915 nan 8.270 nan 0.000 0.389 15 G N 2.997 111.782 108.800 -0.025 0.000 2.217 15 G HA2 -0.260 3.686 3.960 -0.023 0.000 0.246 15 G HA3 -0.260 3.686 3.960 -0.023 0.000 0.246 15 G C 0.017 174.900 174.900 -0.029 0.000 0.990 15 G CA 0.286 45.369 45.100 -0.029 0.000 0.627 15 G HN 0.650 nan 8.290 nan 0.000 0.522 16 E N 0.367 120.552 120.200 -0.025 0.000 2.359 16 E HA 0.465 4.801 4.350 -0.023 0.000 0.255 16 E C -0.092 176.491 176.600 -0.029 0.000 1.191 16 E CA -0.763 55.623 56.400 -0.023 0.000 0.952 16 E CB 0.349 30.039 29.700 -0.016 0.000 1.152 16 E HN 0.266 nan 8.360 nan 0.000 0.496 17 N N 0.152 118.837 118.700 -0.025 0.000 2.456 17 N HA 0.292 5.018 4.740 -0.023 0.000 0.296 17 N C -1.164 174.331 175.510 -0.025 0.000 1.102 17 N CA -0.348 52.686 53.050 -0.025 0.000 0.924 17 N CB 1.782 40.263 38.487 -0.012 0.000 1.186 17 N HN 0.356 nan 8.380 nan 0.000 0.492 18 S N -0.786 114.888 115.700 -0.043 0.000 2.548 18 S HA 0.686 5.142 4.470 -0.023 0.000 0.286 18 S C -0.728 173.808 174.600 -0.107 0.000 1.098 18 S CA -0.756 57.403 58.200 -0.068 0.000 0.930 18 S CB 1.639 64.783 63.200 -0.093 0.000 1.070 18 S HN 0.180 nan 8.310 nan 0.000 0.480 19 V N 2.701 122.543 119.914 -0.120 0.000 2.443 19 V HA 0.464 4.570 4.120 -0.023 0.000 0.293 19 V C -0.886 175.098 176.094 -0.184 0.000 1.021 19 V CA -0.556 61.628 62.300 -0.192 0.000 0.848 19 V CB 1.137 32.896 31.823 -0.107 0.000 0.998 19 V HN 0.858 nan 8.190 nan 0.000 0.424 20 L N 4.899 125.956 121.223 -0.277 0.000 2.329 20 L HA 0.672 4.998 4.340 -0.023 0.000 0.279 20 L C -0.427 176.420 176.870 -0.038 0.000 1.014 20 L CA -0.685 54.057 54.840 -0.163 0.000 0.814 20 L CB 1.855 43.752 42.059 -0.270 0.000 1.257 20 L HN 0.452 nan 8.230 nan 0.000 0.424 21 Q N 1.768 121.652 119.800 0.140 0.000 2.274 21 Q HA 0.465 4.791 4.340 -0.023 0.000 0.260 21 Q C -1.054 175.161 176.000 0.358 0.000 0.974 21 Q CA -0.396 55.560 55.803 0.255 0.000 0.876 21 Q CB 2.961 31.830 28.738 0.217 0.000 1.297 21 Q HN 0.692 nan 8.270 nan 0.000 0.446 22 c N 3.258 122.086 118.600 0.380 0.000 2.431 22 c HA 0.595 5.151 4.570 -0.023 0.000 0.321 22 c C -1.122 173.133 174.090 0.274 0.000 1.202 22 c CA -0.397 56.088 56.329 0.261 0.000 1.398 22 c CB 0.478 43.048 42.510 0.100 0.000 2.047 22 c HN 0.760 nan 8.230 nan 0.000 0.465 23 N N 3.527 122.349 118.700 0.204 0.000 2.240 23 N HA 0.643 5.369 4.740 -0.023 0.000 0.302 23 N C -1.514 174.085 175.510 0.148 0.000 1.106 23 N CA -0.173 52.961 53.050 0.141 0.000 0.778 23 N CB 2.229 40.755 38.487 0.065 0.000 1.431 23 N HN 0.830 nan 8.380 nan 0.000 0.479 24 Y N -2.220 118.073 120.300 -0.012 0.000 2.644 24 Y HA 0.559 5.095 4.550 -0.023 0.000 0.338 24 Y C 0.052 175.913 175.900 -0.065 0.000 1.119 24 Y CA -0.889 57.175 58.100 -0.060 0.000 1.060 24 Y CB 0.997 39.398 38.460 -0.099 0.000 1.294 24 Y HN 0.311 nan 8.280 nan 0.000 0.472 25 S N -0.454 115.292 115.700 0.077 0.000 2.559 25 S HA 0.127 4.583 4.470 -0.023 0.000 0.226 25 S C -0.155 174.462 174.600 0.028 0.000 1.030 25 S CA -0.117 58.078 58.200 -0.008 0.000 0.956 25 S CB 0.478 63.658 63.200 -0.034 0.000 0.900 25 S HN 0.452 nan 8.310 nan 0.000 0.510 26 V N 4.611 124.560 119.914 0.058 0.000 2.678 26 V HA 0.090 4.196 4.120 -0.023 0.000 0.304 26 V C 0.563 176.671 176.094 0.024 0.000 1.086 26 V CA 0.661 62.903 62.300 -0.098 0.000 1.246 26 V CB -0.474 31.193 31.823 -0.260 0.000 0.861 26 V HN 0.616 nan 8.190 nan 0.000 0.491 27 T N 4.504 119.047 114.554 -0.018 0.000 2.971 27 T HA 0.634 4.970 4.350 -0.023 0.000 0.304 27 T C -2.252 172.454 174.700 0.010 0.000 1.038 27 T CA -1.458 60.649 62.100 0.012 0.000 1.007 27 T CB 1.983 70.858 68.868 0.011 0.000 1.055 27 T HN 0.544 nan 8.240 nan 0.000 0.451 28 P HA 0.329 nan 4.420 nan 0.000 0.272 28 P C -1.094 176.206 177.300 -0.000 0.000 1.230 28 P CA -0.238 62.871 63.100 0.015 0.000 0.788 28 P CB 0.549 32.257 31.700 0.014 0.000 0.949 29 D N 0.206 120.614 120.400 0.015 0.000 2.462 29 D HA 0.052 4.678 4.640 -0.023 0.000 0.249 29 D C 0.421 176.686 176.300 -0.058 0.000 1.117 29 D CA -0.610 53.371 54.000 -0.031 0.000 0.900 29 D CB 0.129 41.012 40.800 0.138 0.000 1.039 29 D HN 0.330 nan 8.370 nan 0.000 0.516 30 N N 2.063 120.692 118.700 -0.119 0.000 2.132 30 N HA -0.120 4.606 4.740 -0.023 0.000 0.187 30 N C -0.021 175.484 175.510 -0.007 0.000 1.038 30 N CA 0.775 53.801 53.050 -0.040 0.000 0.846 30 N CB 0.181 38.682 38.487 0.025 0.000 1.012 30 N HN 0.696 nan 8.380 nan 0.000 0.429 31 H N -1.197 117.819 119.070 -0.090 0.000 2.980 31 H HA 0.453 4.995 4.556 -0.023 0.000 0.367 31 H C -1.571 173.645 175.328 -0.186 0.000 1.206 31 H CA -0.867 55.119 56.048 -0.103 0.000 1.126 31 H CB 1.372 31.089 29.762 -0.075 0.000 1.838 31 H HN 0.037 nan 8.280 nan 0.000 0.552 32 L N 2.119 123.316 121.223 -0.044 0.000 2.349 32 L HA 0.512 4.838 4.340 -0.023 0.000 0.278 32 L C -0.642 176.172 176.870 -0.093 0.000 0.996 32 L CA -0.610 54.124 54.840 -0.176 0.000 0.825 32 L CB 1.428 43.345 42.059 -0.236 0.000 1.243 32 L HN 0.582 nan 8.230 nan 0.000 0.412 33 R N 3.542 123.957 120.500 -0.142 0.000 2.460 33 R HA 0.359 4.685 4.340 -0.023 0.000 0.303 33 R C -1.699 174.438 176.300 -0.273 0.000 0.968 33 R CA -0.462 55.548 56.100 -0.149 0.000 0.889 33 R CB 1.543 31.797 30.300 -0.078 0.000 1.123 33 R HN 0.548 nan 8.270 nan 0.000 0.455 34 W N 2.848 124.054 121.300 -0.157 0.000 2.478 34 W HA 0.374 5.021 4.660 -0.023 0.000 0.318 34 W C -0.579 175.799 176.519 -0.235 0.000 1.062 34 W CA -0.248 57.043 57.345 -0.090 0.000 1.210 34 W CB 0.951 30.373 29.460 -0.064 0.000 1.325 34 W HN 0.380 nan 8.180 nan 0.000 0.496 35 F N 2.473 122.563 119.950 0.235 0.000 2.546 35 F HA 0.431 4.944 4.527 -0.024 0.000 0.320 35 F C 0.130 175.970 175.800 0.067 0.000 1.076 35 F CA -1.275 56.791 58.000 0.110 0.000 0.928 35 F CB 1.899 40.943 39.000 0.073 0.000 1.189 35 F HN 0.016 nan 8.300 nan 0.000 0.465 36 K N 2.682 123.153 120.400 0.119 0.000 2.358 36 K HA 0.329 4.635 4.320 -0.023 0.000 0.260 36 K C -1.302 175.243 176.600 -0.092 0.000 0.956 36 K CA -0.529 55.642 56.287 -0.192 0.000 0.834 36 K CB 1.393 33.727 32.500 -0.277 0.000 1.102 36 K HN 0.739 nan 8.250 nan 0.000 0.431 37 Q N 4.059 123.764 119.800 -0.158 0.000 2.363 37 Q HA 0.172 4.498 4.340 -0.023 0.000 0.265 37 Q C -1.201 174.743 176.000 -0.094 0.000 1.032 37 Q CA -0.773 54.985 55.803 -0.075 0.000 0.746 37 Q CB 1.272 29.992 28.738 -0.031 0.000 1.237 37 Q HN 0.617 nan 8.270 nan 0.000 0.475 38 D N 2.033 122.397 120.400 -0.060 0.000 2.344 38 D HA 0.096 4.722 4.640 -0.023 0.000 0.244 38 D C -0.198 176.092 176.300 -0.016 0.000 1.134 38 D CA 0.166 54.145 54.000 -0.034 0.000 0.930 38 D CB 1.001 41.793 40.800 -0.013 0.000 1.175 38 D HN 0.418 nan 8.370 nan 0.000 0.437 39 T N 0.341 114.894 114.554 -0.002 0.000 2.908 39 T HA 0.364 4.700 4.350 -0.023 0.000 0.301 39 T C 1.445 176.147 174.700 0.003 0.000 1.019 39 T CA 0.436 62.539 62.100 0.005 0.000 1.152 39 T CB 0.569 69.446 68.868 0.015 0.000 0.966 39 T HN 0.615 nan 8.240 nan 0.000 0.540 40 G N 2.080 110.881 108.800 0.000 0.000 2.189 40 G HA2 -0.237 3.709 3.960 -0.023 0.000 0.267 40 G HA3 -0.237 3.709 3.960 -0.023 0.000 0.267 40 G C 0.201 175.098 174.900 -0.005 0.000 0.975 40 G CA 0.182 45.282 45.100 -0.001 0.000 0.644 40 G HN 0.618 nan 8.290 nan 0.000 0.537 41 K N 0.307 120.703 120.400 -0.007 0.000 2.258 41 K HA 0.673 4.979 4.320 -0.023 0.000 0.236 41 K C 0.911 177.504 176.600 -0.011 0.000 1.008 41 K CA -0.100 56.183 56.287 -0.006 0.000 0.869 41 K CB 1.113 33.612 32.500 -0.001 0.000 1.171 41 K HN 0.306 nan 8.250 nan 0.000 0.447 42 G N 0.313 109.110 108.800 -0.005 0.000 2.616 42 G HA2 0.370 4.316 3.960 -0.023 0.000 0.268 42 G HA3 0.370 4.316 3.960 -0.023 0.000 0.268 42 G C -0.514 174.393 174.900 0.011 0.000 1.213 42 G CA -0.533 44.562 45.100 -0.008 0.000 0.926 42 G HN 0.218 nan 8.290 nan 0.000 0.523 43 L N -0.492 120.737 121.223 0.011 0.000 2.371 43 L HA 0.391 4.717 4.340 -0.023 0.000 0.272 43 L C 0.275 177.290 176.870 0.242 0.000 1.124 43 L CA 0.035 54.931 54.840 0.093 0.000 0.816 43 L CB 1.642 43.650 42.059 -0.084 0.000 1.129 43 L HN 0.114 nan 8.230 nan 0.000 0.448 44 V N 1.694 121.785 119.914 0.295 0.000 2.540 44 V HA 0.378 4.484 4.120 -0.023 0.000 0.302 44 V C 0.071 176.244 176.094 0.132 0.000 1.035 44 V CA -0.766 61.662 62.300 0.213 0.000 0.873 44 V CB 1.914 33.783 31.823 0.076 0.000 0.992 44 V HN 0.821 nan 8.190 nan 0.000 0.428 45 S N 4.398 120.042 115.700 -0.092 0.000 2.549 45 S HA 0.357 4.813 4.470 -0.023 0.000 0.283 45 S C 0.739 175.164 174.600 -0.291 0.000 1.320 45 S CA -0.186 57.677 58.200 -0.562 0.000 1.058 45 S CB 0.443 63.322 63.200 -0.535 0.000 0.882 45 S HN 0.574 nan 8.310 nan 0.000 0.498 46 L N 3.297 124.342 121.223 -0.297 0.000 2.349 46 L HA 0.341 4.667 4.340 -0.023 0.000 0.200 46 L C 1.210 178.015 176.870 -0.109 0.000 1.064 46 L CA 0.151 54.869 54.840 -0.204 0.000 0.821 46 L CB 0.010 41.887 42.059 -0.303 0.000 1.027 46 L HN 0.689 nan 8.230 nan 0.000 0.476 47 T N -0.723 113.777 114.554 -0.090 0.000 2.886 47 T HA 0.534 4.870 4.350 -0.023 0.000 0.330 47 T C -1.769 172.915 174.700 -0.026 0.000 1.488 47 T CA -0.407 61.680 62.100 -0.021 0.000 1.054 47 T CB 1.737 70.635 68.868 0.050 0.000 1.348 47 T HN -0.234 nan 8.240 nan 0.000 0.489 48 V N 4.258 124.159 119.914 -0.021 0.000 2.531 48 V HA 0.652 4.758 4.120 -0.023 0.000 0.301 48 V C -0.720 175.385 176.094 0.018 0.000 1.034 48 V CA -0.796 61.488 62.300 -0.027 0.000 0.865 48 V CB 1.486 33.260 31.823 -0.081 0.000 0.995 48 V HN 0.756 nan 8.190 nan 0.000 0.424 49 L N 4.292 125.541 121.223 0.043 0.000 2.333 49 L HA 0.618 4.944 4.340 -0.023 0.000 0.280 49 L C 0.444 177.350 176.870 0.060 0.000 1.004 49 L CA -0.194 54.680 54.840 0.057 0.000 0.820 49 L CB 1.996 44.103 42.059 0.081 0.000 1.247 49 L HN 0.476 nan 8.230 nan 0.000 0.416 50 V N -0.728 119.217 119.914 0.052 0.000 3.137 50 V HA 0.138 4.244 4.120 -0.023 0.000 0.236 50 V C 0.326 176.451 176.094 0.050 0.000 1.260 50 V CA 0.208 62.541 62.300 0.056 0.000 1.244 50 V CB 0.289 32.134 31.823 0.036 0.000 1.016 50 V HN 0.667 nan 8.190 nan 0.000 0.477 51 D N 0.248 120.674 120.400 0.044 0.000 2.371 51 D HA 0.124 4.750 4.640 -0.023 0.000 0.242 51 D C 0.994 177.322 176.300 0.048 0.000 1.218 51 D CA 0.050 54.074 54.000 0.041 0.000 0.945 51 D CB 0.896 41.717 40.800 0.034 0.000 1.137 51 D HN 0.110 nan 8.370 nan 0.000 0.464 52 Q N -0.053 119.773 119.800 0.044 0.000 2.020 52 Q HA -0.101 4.225 4.340 -0.023 0.000 0.202 52 Q C -0.257 175.773 176.000 0.051 0.000 0.982 52 Q CA 1.574 57.406 55.803 0.048 0.000 0.838 52 Q CB 0.321 29.082 28.738 0.038 0.000 0.899 52 Q HN 0.127 nan 8.270 nan 0.000 0.423 53 K N 1.687 122.113 120.400 0.044 0.000 2.473 53 K HA 0.263 4.569 4.320 -0.023 0.000 0.246 53 K C -1.389 175.236 176.600 0.042 0.000 1.011 53 K CA -0.352 55.961 56.287 0.044 0.000 0.984 53 K CB 1.290 33.813 32.500 0.037 0.000 1.250 53 K HN 0.099 nan 8.250 nan 0.000 0.454 54 D N 1.869 122.299 120.400 0.049 0.000 2.350 54 D HA 0.287 4.913 4.640 -0.023 0.000 0.245 54 D C -1.051 175.279 176.300 0.050 0.000 1.036 54 D CA -0.371 53.657 54.000 0.047 0.000 0.848 54 D CB 1.482 42.313 40.800 0.051 0.000 1.307 54 D HN 0.175 nan 8.370 nan 0.000 0.469 55 K N 1.683 122.108 120.400 0.042 0.000 2.426 55 K HA 0.544 4.850 4.320 -0.023 0.000 0.254 55 K C -1.017 175.606 176.600 0.038 0.000 0.936 55 K CA -0.538 55.774 56.287 0.041 0.000 0.801 55 K CB 1.216 33.733 32.500 0.028 0.000 1.139 55 K HN 0.548 nan 8.250 nan 0.000 0.424 56 T N -0.888 113.693 114.554 0.046 0.000 2.907 56 T HA 0.672 5.008 4.350 -0.023 0.000 0.290 56 T C -0.639 174.085 174.700 0.039 0.000 1.066 56 T CA -0.785 61.339 62.100 0.041 0.000 1.012 56 T CB 1.711 70.608 68.868 0.048 0.000 1.184 56 T HN 0.324 nan 8.240 nan 0.000 0.522 57 S N 1.230 116.952 115.700 0.036 0.000 2.536 57 S HA 0.650 5.106 4.470 -0.023 0.000 0.271 57 S C -1.250 173.381 174.600 0.052 0.000 1.134 57 S CA -0.893 57.331 58.200 0.039 0.000 0.897 57 S CB 1.413 64.624 63.200 0.019 0.000 1.094 57 S HN 0.855 nan 8.310 nan 0.000 0.473 58 N N 1.322 120.074 118.700 0.085 0.000 2.707 58 N HA 0.445 5.171 4.740 -0.023 0.000 0.249 58 N C 0.625 176.201 175.510 0.110 0.000 1.299 58 N CA 0.793 53.908 53.050 0.108 0.000 0.769 58 N CB 0.451 39.025 38.487 0.144 0.000 1.236 58 N HN 0.929 nan 8.380 nan 0.000 0.524 59 G N 2.653 111.475 108.800 0.037 0.000 2.634 59 G HA2 -0.358 3.588 3.960 -0.023 0.000 0.318 59 G HA3 -0.358 3.588 3.960 -0.023 0.000 0.318 59 G C 0.304 175.157 174.900 -0.078 0.000 1.207 59 G CA 0.342 45.431 45.100 -0.017 0.000 0.987 59 G HN 0.656 nan 8.290 nan 0.000 0.547 63 S N 1.310 117.073 115.700 0.105 0.000 2.541 63 S HA 1.006 5.462 4.470 -0.023 0.000 0.271 63 S C -1.233 173.400 174.600 0.055 0.000 1.133 63 S CA -0.393 57.847 58.200 0.066 0.000 0.876 63 S CB 2.312 65.531 63.200 0.032 0.000 1.105 63 S HN 1.347 nan 8.310 nan 0.000 0.470 64 A N 1.492 124.343 122.820 0.053 0.000 2.515 64 A HA 0.972 5.277 4.320 -0.023 0.000 0.296 64 A C -0.124 177.517 177.584 0.095 0.000 1.094 64 A CA -0.556 51.507 52.037 0.042 0.000 0.718 64 A CB 1.543 20.558 19.000 0.025 0.000 1.307 64 A HN 1.699 nan 8.150 nan 0.000 0.408 65 T N -1.302 113.310 114.554 0.096 0.000 2.924 65 T HA 0.733 5.069 4.350 -0.023 0.000 0.291 65 T C -1.063 173.676 174.700 0.064 0.000 1.045 65 T CA -0.637 61.510 62.100 0.078 0.000 1.015 65 T CB 1.428 70.342 68.868 0.076 0.000 1.103 65 T HN 1.573 nan 8.240 nan 0.000 0.496 66 L N 1.432 122.691 121.223 0.060 0.000 2.470 66 L HA 0.687 5.013 4.340 -0.023 0.000 0.268 66 L C -1.871 175.040 176.870 0.068 0.000 0.964 66 L CA -0.341 54.538 54.840 0.066 0.000 0.839 66 L CB 2.137 44.251 42.059 0.092 0.000 1.276 66 L HN 0.848 nan 8.230 nan 0.000 0.403 67 D N 3.583 124.027 120.400 0.073 0.000 2.461 67 D HA 0.291 4.917 4.640 -0.023 0.000 0.240 67 D C 0.460 176.813 176.300 0.088 0.000 1.094 67 D CA -0.188 53.864 54.000 0.085 0.000 0.868 67 D CB 1.304 42.170 40.800 0.111 0.000 1.062 67 D HN 0.600 nan 8.370 nan 0.000 0.530 68 K N 1.633 122.088 120.400 0.091 0.000 2.362 68 K HA -0.071 4.235 4.320 -0.023 0.000 0.200 68 K C 0.693 177.312 176.600 0.031 0.000 1.046 68 K CA 0.648 56.996 56.287 0.101 0.000 0.952 68 K CB 0.483 33.046 32.500 0.105 0.000 0.753 68 K HN 0.408 nan 8.250 nan 0.000 0.466 69 D N 0.788 121.201 120.400 0.022 0.000 2.103 69 D HA -0.096 4.530 4.640 -0.023 0.000 0.199 69 D C 1.660 177.942 176.300 -0.030 0.000 0.978 69 D CA 1.111 55.111 54.000 -0.000 0.000 0.829 69 D CB -0.017 40.790 40.800 0.011 0.000 0.981 69 D HN 0.151 nan 8.370 nan 0.000 0.464 70 A N 0.546 123.358 122.820 -0.014 0.000 2.208 70 A HA -0.047 4.259 4.320 -0.023 0.000 0.209 70 A C 0.397 177.912 177.584 -0.114 0.000 1.161 70 A CA 0.117 52.134 52.037 -0.033 0.000 0.782 70 A CB -0.301 18.718 19.000 0.031 0.000 0.816 70 A HN 0.146 nan 8.150 nan 0.000 0.477 71 K N 0.676 120.955 120.400 -0.201 0.000 3.689 71 K HA -0.216 4.090 4.320 -0.023 0.000 0.276 71 K C -0.360 175.958 176.600 -0.471 0.000 0.932 71 K CA 1.201 57.099 56.287 -0.649 0.000 0.758 71 K CB -1.994 29.894 32.500 -1.019 0.000 1.500 71 K HN 0.900 nan 8.250 nan 0.000 0.448 72 H N -1.055 117.936 119.070 -0.130 0.000 3.026 72 H HA 0.345 4.886 4.556 -0.023 0.000 0.352 72 H C -1.793 173.631 175.328 0.160 0.000 1.090 72 H CA -0.403 55.662 56.048 0.028 0.000 1.268 72 H CB 2.227 31.985 29.762 -0.008 0.000 1.816 72 H HN 0.214 nan 8.280 nan 0.000 0.518 73 S N 3.158 118.734 115.700 -0.207 0.000 2.536 73 S HA 0.590 5.046 4.470 -0.023 0.000 0.298 73 S C -1.020 173.500 174.600 -0.133 0.000 1.083 73 S CA -0.379 57.739 58.200 -0.137 0.000 0.995 73 S CB 1.715 65.045 63.200 0.216 0.000 1.058 73 S HN 0.653 nan 8.310 nan 0.000 0.488 74 T N 3.836 118.329 114.554 -0.101 0.000 2.824 74 T HA 0.512 4.848 4.350 -0.023 0.000 0.282 74 T C -1.156 173.364 174.700 -0.302 0.000 0.993 74 T CA -0.451 61.555 62.100 -0.157 0.000 0.967 74 T CB 1.246 69.981 68.868 -0.222 0.000 0.960 74 T HN 0.488 nan 8.240 nan 0.000 0.441 75 L N 4.183 125.019 121.223 -0.644 0.000 2.287 75 L HA 0.426 4.752 4.340 -0.023 0.000 0.287 75 L C -0.662 175.819 176.870 -0.648 0.000 1.022 75 L CA -0.322 53.990 54.840 -0.880 0.000 0.814 75 L CB 0.408 41.444 42.059 -1.706 0.000 1.217 75 L HN 0.645 nan 8.230 nan 0.000 0.420 76 H N 6.586 125.497 119.070 -0.265 0.000 2.488 76 H HA 0.442 4.984 4.556 -0.024 0.000 0.322 76 H C -0.701 174.543 175.328 -0.140 0.000 1.078 76 H CA -0.359 55.587 56.048 -0.171 0.000 1.260 76 H CB 1.568 31.263 29.762 -0.111 0.000 1.425 76 H HN 0.533 nan 8.280 nan 0.000 0.471 77 I N 3.242 123.783 120.570 -0.048 0.000 2.355 77 I HA 0.124 4.280 4.170 -0.023 0.000 0.288 77 I C 0.283 176.349 176.117 -0.085 0.000 0.999 77 I CA -0.468 60.781 61.300 -0.085 0.000 1.163 77 I CB 1.404 39.342 38.000 -0.104 0.000 1.316 77 I HN 0.360 nan 8.210 nan 0.000 0.454 78 T N 4.917 119.402 114.554 -0.115 0.000 2.806 78 T HA 0.468 4.804 4.350 -0.023 0.000 0.290 78 T C 0.550 175.186 174.700 -0.108 0.000 0.966 78 T CA -0.215 61.828 62.100 -0.094 0.000 1.060 78 T CB 1.345 70.158 68.868 -0.091 0.000 0.927 78 T HN 0.852 nan 8.240 nan 0.000 0.485 79 A N 3.078 125.852 122.820 -0.076 0.000 2.136 79 A HA -0.101 4.205 4.320 -0.023 0.000 0.274 79 A C 0.808 178.348 177.584 -0.073 0.000 1.388 79 A CA 0.435 52.432 52.037 -0.067 0.000 0.741 79 A CB -2.252 16.710 19.000 -0.064 0.000 1.173 79 A HN 1.185 nan 8.150 nan 0.000 0.329 80 T N 0.392 114.910 114.554 -0.060 0.000 2.853 80 T HA 0.512 4.848 4.350 -0.023 0.000 0.298 80 T C 0.590 175.272 174.700 -0.029 0.000 0.978 80 T CA -0.175 61.897 62.100 -0.047 0.000 1.152 80 T CB 0.706 69.558 68.868 -0.026 0.000 0.914 80 T HN 0.625 nan 8.240 nan 0.000 0.539 81 L N 2.906 124.116 121.223 -0.022 0.000 2.490 81 L HA 0.327 4.653 4.340 -0.023 0.000 0.245 81 L C 1.999 178.878 176.870 0.016 0.000 1.185 81 L CA -1.003 53.833 54.840 -0.007 0.000 0.813 81 L CB 0.233 42.289 42.059 -0.005 0.000 1.233 81 L HN 0.621 nan 8.230 nan 0.000 0.489 82 L N -0.137 121.093 121.223 0.011 0.000 2.156 82 L HA -0.122 4.204 4.340 -0.023 0.000 0.208 82 L C 1.359 178.253 176.870 0.040 0.000 1.095 82 L CA 0.843 55.694 54.840 0.018 0.000 0.770 82 L CB -0.277 41.781 42.059 -0.001 0.000 0.914 82 L HN 0.679 nan 8.230 nan 0.000 0.439 83 D N -0.144 120.283 120.400 0.045 0.000 2.378 83 D HA -0.117 4.509 4.640 -0.023 0.000 0.227 83 D C 1.150 177.515 176.300 0.109 0.000 1.012 83 D CA 0.600 54.638 54.000 0.063 0.000 0.905 83 D CB -0.033 40.800 40.800 0.055 0.000 0.895 83 D HN 0.190 nan 8.370 nan 0.000 0.532 84 D N -0.588 119.894 120.400 0.136 0.000 2.349 84 D HA -0.021 4.605 4.640 -0.023 0.000 0.224 84 D C 0.029 176.487 176.300 0.265 0.000 1.029 84 D CA 0.382 54.530 54.000 0.246 0.000 0.879 84 D CB -0.039 40.895 40.800 0.222 0.000 0.906 84 D HN 0.032 nan 8.370 nan 0.000 0.528 85 T N 1.537 116.184 114.554 0.155 0.000 2.775 85 T HA 0.470 4.806 4.350 -0.023 0.000 0.281 85 T C 0.219 174.977 174.700 0.095 0.000 0.908 85 T CA -0.083 62.097 62.100 0.134 0.000 1.123 85 T CB 0.516 69.433 68.868 0.083 0.000 0.879 85 T HN 0.103 nan 8.240 nan 0.000 0.547 86 A N 3.340 126.226 122.820 0.110 0.000 2.536 86 A HA 0.746 5.052 4.320 -0.023 0.000 0.293 86 A C -0.332 177.241 177.584 -0.019 0.000 1.119 86 A CA -1.014 50.992 52.037 -0.051 0.000 0.654 86 A CB 0.965 19.794 19.000 -0.284 0.000 1.291 86 A HN 0.479 nan 8.150 nan 0.000 0.439 87 T N 0.968 115.469 114.554 -0.088 0.000 2.837 87 T HA 0.580 4.916 4.350 -0.023 0.000 0.285 87 T C -1.386 173.258 174.700 -0.095 0.000 0.984 87 T CA 0.458 62.569 62.100 0.019 0.000 1.049 87 T CB 0.189 69.084 68.868 0.046 0.000 0.947 87 T HN 0.328 nan 8.240 nan 0.000 0.472 88 Y N 2.265 122.667 120.300 0.170 0.000 2.334 88 Y HA 0.533 5.068 4.550 -0.024 0.000 0.336 88 Y C 0.135 176.238 175.900 0.340 0.000 0.960 88 Y CA -0.935 57.319 58.100 0.256 0.000 1.164 88 Y CB 0.801 39.398 38.460 0.228 0.000 1.155 88 Y HN 0.487 nan 8.280 nan 0.000 0.478 89 I N 3.564 124.392 120.570 0.429 0.000 2.378 89 I HA 0.287 4.443 4.170 -0.023 0.000 0.291 89 I C -0.635 175.532 176.117 0.084 0.000 0.992 89 I CA -0.618 60.837 61.300 0.257 0.000 1.154 89 I CB 1.173 39.301 38.000 0.212 0.000 1.315 89 I HN 0.580 nan 8.210 nan 0.000 0.448 90 c N 7.826 126.281 118.600 -0.240 0.000 2.295 90 c HA 0.741 5.297 4.570 -0.023 0.000 0.331 90 c C -0.138 173.687 174.090 -0.442 0.000 1.280 90 c CA -0.188 55.718 56.329 -0.705 0.000 1.746 90 c CB 0.017 41.984 42.510 -0.905 0.000 2.328 90 c HN 0.573 nan 8.230 nan 0.000 0.521 91 V N 7.203 126.836 119.914 -0.467 0.000 2.483 91 V HA 0.485 4.591 4.120 -0.023 0.000 0.297 91 V C -0.366 175.479 176.094 -0.416 0.000 1.027 91 V CA -0.480 61.528 62.300 -0.487 0.000 0.855 91 V CB 1.537 32.976 31.823 -0.639 0.000 0.995 91 V HN 0.712 nan 8.190 nan 0.000 0.424 92 V N 3.178 122.849 119.914 -0.404 0.000 2.435 92 V HA 0.805 4.911 4.120 -0.023 0.000 0.290 92 V C 0.752 176.618 176.094 -0.380 0.000 1.030 92 V CA -0.321 61.691 62.300 -0.480 0.000 0.881 92 V CB 1.712 33.153 31.823 -0.637 0.000 0.983 92 V HN 0.962 nan 8.190 nan 0.000 0.445 93 G N 1.897 110.280 108.800 -0.695 0.000 2.379 93 G HA2 0.518 4.464 3.960 -0.023 0.000 0.327 93 G HA3 0.518 4.464 3.960 -0.023 0.000 0.327 93 G C 0.036 174.704 174.900 -0.387 0.000 1.145 93 G CA -0.390 44.360 45.100 -0.583 0.000 0.905 93 G HN 0.838 nan 8.290 nan 0.000 0.466 94 D N 0.231 120.561 120.400 -0.116 0.000 2.336 94 D HA 0.145 4.771 4.640 -0.023 0.000 0.228 94 D C 0.744 177.036 176.300 -0.013 0.000 1.120 94 D CA -0.316 53.657 54.000 -0.044 0.000 0.839 94 D CB 0.482 41.309 40.800 0.045 0.000 0.932 94 D HN 0.241 nan 8.370 nan 0.000 0.509 95 R N -1.613 118.887 120.500 0.001 0.000 2.668 95 R HA 0.600 4.926 4.340 -0.023 0.000 0.272 95 R C 0.598 176.972 176.300 0.124 0.000 1.019 95 R CA -0.534 55.597 56.100 0.052 0.000 0.894 95 R CB 1.826 32.155 30.300 0.048 0.000 1.228 95 R HN -0.065 nan 8.270 nan 0.000 0.460 96 G N 0.509 109.368 108.800 0.098 0.000 3.327 96 G HA2 0.173 4.119 3.960 -0.023 0.000 0.240 96 G HA3 0.173 4.119 3.960 -0.023 0.000 0.240 96 G C -0.394 174.539 174.900 0.055 0.000 1.222 96 G CA 0.678 45.838 45.100 0.100 0.000 0.871 96 G HN 0.570 nan 8.290 nan 0.000 0.525 97 S N -2.694 113.042 115.700 0.060 0.000 2.688 97 S HA 0.634 5.090 4.470 -0.023 0.000 0.275 97 S C 1.171 175.796 174.600 0.041 0.000 1.175 97 S CA 0.210 58.430 58.200 0.033 0.000 0.818 97 S CB 1.004 64.218 63.200 0.024 0.000 1.157 97 S HN 0.541 nan 8.310 nan 0.000 0.482 98 A N 0.331 123.167 122.820 0.026 0.000 2.024 98 A HA 0.071 4.377 4.320 -0.023 0.000 0.220 98 A C 1.909 179.509 177.584 0.027 0.000 1.164 98 A CA 1.471 53.523 52.037 0.027 0.000 0.643 98 A CB -1.275 17.736 19.000 0.017 0.000 0.806 98 A HN 0.798 nan 8.150 nan 0.000 0.451 99 L N -0.471 120.767 121.223 0.025 0.000 2.549 99 L HA -0.052 4.274 4.340 -0.023 0.000 0.230 99 L C 1.775 178.658 176.870 0.022 0.000 1.162 99 L CA 0.073 54.925 54.840 0.020 0.000 0.834 99 L CB -0.830 41.240 42.059 0.019 0.000 0.947 99 L HN 0.478 nan 8.230 nan 0.000 0.452 104 L N 4.586 125.713 121.223 -0.160 0.000 2.272 104 L HA 0.469 4.795 4.340 -0.023 0.000 0.289 104 L C -0.617 176.137 176.870 -0.194 0.000 1.032 104 L CA -0.831 53.930 54.840 -0.132 0.000 0.810 104 L CB 1.417 43.485 42.059 0.015 0.000 1.205 104 L HN 0.611 nan 8.230 nan 0.000 0.422 105 H N 3.293 122.296 119.070 -0.111 0.000 2.594 105 H HA 0.349 4.891 4.556 -0.023 0.000 0.304 105 H C -0.926 174.318 175.328 -0.140 0.000 1.068 105 H CA -0.146 55.874 56.048 -0.047 0.000 1.308 105 H CB 0.588 30.305 29.762 -0.075 0.000 1.409 105 H HN 0.279 nan 8.280 nan 0.000 0.460 106 F N 1.827 121.776 119.950 -0.003 0.000 2.405 106 F HA 0.344 4.856 4.527 -0.024 0.000 0.355 106 F C 1.351 177.139 175.800 -0.019 0.000 1.121 106 F CA -0.499 57.476 58.000 -0.042 0.000 1.112 106 F CB 1.214 40.166 39.000 -0.080 0.000 1.126 106 F HN 0.637 nan 8.300 nan 0.000 0.481 107 G N 1.337 110.182 108.800 0.075 0.000 2.636 107 G HA2 0.361 4.307 3.960 -0.023 0.000 0.246 107 G HA3 0.361 4.307 3.960 -0.023 0.000 0.246 107 G C 0.811 175.773 174.900 0.104 0.000 1.216 107 G CA -0.062 45.078 45.100 0.066 0.000 0.854 107 G HN 0.874 nan 8.290 nan 0.000 0.572 108 A N -0.253 122.619 122.820 0.087 0.000 1.969 108 A HA 0.478 4.784 4.320 -0.023 0.000 0.218 108 A C 1.609 179.252 177.584 0.098 0.000 1.169 108 A CA 1.843 53.929 52.037 0.083 0.000 0.635 108 A CB -0.875 18.167 19.000 0.070 0.000 0.810 108 A HN 2.627 nan 8.150 nan 0.000 0.445 109 G N -2.769 106.104 108.800 0.122 0.000 2.650 109 G HA2 0.127 4.073 3.960 -0.023 0.000 0.686 109 G HA3 0.127 4.073 3.960 -0.023 0.000 0.686 109 G C -0.466 174.543 174.900 0.181 0.000 1.205 109 G CA -0.391 44.810 45.100 0.167 0.000 0.781 109 G HN 0.605 nan 8.290 nan 0.000 0.648 110 T N 1.991 116.696 114.554 0.251 0.000 2.767 110 T HA 0.519 4.855 4.350 -0.023 0.000 0.284 110 T C 0.425 175.271 174.700 0.244 0.000 0.973 110 T CA -0.197 62.038 62.100 0.225 0.000 0.996 110 T CB 1.601 70.606 68.868 0.228 0.000 0.927 110 T HN 0.632 nan 8.240 nan 0.000 0.456 111 Q N 2.704 122.609 119.800 0.176 0.000 2.314 111 Q HA 0.390 4.715 4.340 -0.023 0.000 0.257 111 Q C -1.108 174.997 176.000 0.175 0.000 0.975 111 Q CA -0.687 55.217 55.803 0.170 0.000 0.933 111 Q CB 0.551 29.358 28.738 0.114 0.000 1.195 111 Q HN 0.443 nan 8.270 nan 0.000 0.426 112 L N 6.468 127.836 121.223 0.242 0.000 2.262 112 L HA 0.463 4.789 4.340 -0.023 0.000 0.288 112 L C -1.206 175.758 176.870 0.156 0.000 1.035 112 L CA -0.028 54.925 54.840 0.189 0.000 0.820 112 L CB 0.941 43.130 42.059 0.216 0.000 1.204 112 L HN 0.576 nan 8.230 nan 0.000 0.424 113 I N 6.226 126.857 120.570 0.102 0.000 2.328 113 I HA 0.303 4.459 4.170 -0.023 0.000 0.287 113 I C -0.567 175.587 176.117 0.061 0.000 1.012 113 I CA -0.792 60.556 61.300 0.080 0.000 1.195 113 I CB 1.463 39.504 38.000 0.068 0.000 1.350 113 I HN 0.244 nan 8.210 nan 0.000 0.464 114 V N 7.465 127.414 119.914 0.058 0.000 2.383 114 V HA 0.371 4.477 4.120 -0.023 0.000 0.275 114 V C 0.215 176.320 176.094 0.018 0.000 1.036 114 V CA -0.562 61.760 62.300 0.036 0.000 0.889 114 V CB 1.283 33.131 31.823 0.040 0.000 0.985 114 V HN 0.548 nan 8.190 nan 0.000 0.459 115 I N 4.336 124.910 120.570 0.007 0.000 2.412 115 I HA 0.680 4.836 4.170 -0.023 0.000 0.296 115 I C -2.468 173.631 176.117 -0.029 0.000 0.987 115 I CA -2.502 58.792 61.300 -0.010 0.000 1.180 115 I CB 2.060 40.060 38.000 -0.001 0.000 1.340 115 I HN 0.360 nan 8.210 nan 0.000 0.455 116 P HA 0.118 nan 4.420 nan 0.000 0.279 116 P C -1.028 176.225 177.300 -0.078 0.000 1.239 116 P CA -0.085 62.971 63.100 -0.073 0.000 0.789 116 P CB 1.050 32.686 31.700 -0.107 0.000 0.933 117 D N 2.730 123.090 120.400 -0.066 0.000 2.339 117 D HA 0.168 4.794 4.640 -0.023 0.000 0.256 117 D C -0.107 176.141 176.300 -0.086 0.000 1.214 117 D CA -0.237 53.726 54.000 -0.061 0.000 0.877 117 D CB -0.336 40.439 40.800 -0.041 0.000 1.111 117 D HN 0.273 nan 8.370 nan 0.000 0.478 118 I N 1.110 121.622 120.570 -0.097 0.000 2.312 118 I HA 0.270 4.426 4.170 -0.023 0.000 0.290 118 I C 0.986 177.067 176.117 -0.060 0.000 1.008 118 I CA -0.555 60.674 61.300 -0.119 0.000 1.226 118 I CB 1.639 39.527 38.000 -0.186 0.000 1.371 118 I HN 0.157 nan 8.210 nan 0.000 0.468 119 Q N 4.028 123.807 119.800 -0.035 0.000 2.079 119 Q HA 0.027 4.353 4.340 -0.023 0.000 0.200 119 Q C -0.173 175.835 176.000 0.013 0.000 0.974 119 Q CA 1.364 57.165 55.803 -0.003 0.000 0.840 119 Q CB 0.072 28.816 28.738 0.011 0.000 0.898 119 Q HN 0.747 nan 8.270 nan 0.000 0.430 120 N N 1.285 120.004 118.700 0.031 0.000 2.696 120 N HA 0.293 5.018 4.740 -0.023 0.000 0.246 120 N C -2.635 172.901 175.510 0.044 0.000 1.057 120 N CA -1.139 51.935 53.050 0.041 0.000 0.867 120 N CB 1.487 40.007 38.487 0.055 0.000 1.141 120 N HN -0.028 nan 8.380 nan 0.000 0.517 121 P HA 0.069 nan 4.420 nan 0.000 0.264 121 P C -0.247 177.081 177.300 0.047 0.000 1.193 121 P CA 0.304 63.420 63.100 0.027 0.000 0.763 121 P CB 0.678 32.399 31.700 0.035 0.000 0.810 122 D N 2.721 123.156 120.400 0.058 0.000 2.879 122 D HA 0.183 4.809 4.640 -0.023 0.000 0.351 122 D C -2.477 173.876 176.300 0.089 0.000 1.239 122 D CA -2.081 51.962 54.000 0.072 0.000 0.771 122 D CB 0.078 40.929 40.800 0.085 0.000 1.176 122 D HN 0.128 nan 8.370 nan 0.000 0.496 123 P HA 0.360 nan 4.420 nan 0.000 0.267 123 P C -0.819 176.520 177.300 0.066 0.000 1.205 123 P CA -0.083 63.102 63.100 0.141 0.000 0.765 123 P CB 1.356 33.183 31.700 0.212 0.000 0.828 124 A N 3.088 125.921 122.820 0.021 0.000 2.594 124 A HA 0.582 4.888 4.320 -0.023 0.000 0.295 124 A C -1.339 176.002 177.584 -0.404 0.000 1.071 124 A CA -0.587 51.269 52.037 -0.301 0.000 0.685 124 A CB 1.539 20.337 19.000 -0.338 0.000 1.285 124 A HN 0.240 nan 8.150 nan 0.000 0.405 125 V N 2.174 121.715 119.914 -0.621 0.000 2.350 125 V HA 0.461 4.567 4.120 -0.023 0.000 0.285 125 V C -1.318 174.571 176.094 -0.341 0.000 1.014 125 V CA -0.366 61.750 62.300 -0.305 0.000 0.831 125 V CB 0.398 32.200 31.823 -0.036 0.000 1.000 125 V HN 0.714 nan 8.190 nan 0.000 0.433 126 Y N 2.327 122.693 120.300 0.111 0.000 2.387 126 Y HA 0.600 5.138 4.550 -0.021 0.000 0.330 126 Y C 0.358 176.331 175.900 0.122 0.000 1.133 126 Y CA -0.832 57.319 58.100 0.085 0.000 1.152 126 Y CB 1.457 39.971 38.460 0.090 0.000 1.215 126 Y HN 0.583 nan 8.280 nan 0.000 0.466 127 Q N 2.075 122.034 119.800 0.266 0.000 2.271 127 Q HA 0.652 4.978 4.340 -0.023 0.000 0.258 127 Q C -2.013 174.082 176.000 0.158 0.000 0.936 127 Q CA -0.637 55.280 55.803 0.190 0.000 0.909 127 Q CB 0.774 29.594 28.738 0.137 0.000 1.253 127 Q HN 0.625 nan 8.270 nan 0.000 0.440 128 L N 2.974 124.279 121.223 0.138 0.000 2.354 128 L HA 0.658 4.984 4.340 -0.023 0.000 0.264 128 L C -0.268 176.645 176.870 0.071 0.000 1.008 128 L CA -0.496 54.401 54.840 0.096 0.000 0.819 128 L CB 2.062 44.179 42.059 0.096 0.000 1.339 128 L HN 0.686 nan 8.230 nan 0.000 0.420 136 K N 1.651 122.067 120.400 0.027 0.000 2.368 136 K HA 0.451 4.757 4.320 -0.023 0.000 0.282 136 K C 0.418 177.041 176.600 0.037 0.000 1.035 136 K CA 0.205 56.511 56.287 0.032 0.000 0.973 136 K CB 1.065 33.570 32.500 0.009 0.000 0.957 136 K HN 0.127 nan 8.250 nan 0.000 0.474 137 S N 0.622 116.359 115.700 0.063 0.000 2.704 137 S HA 0.696 5.152 4.470 -0.023 0.000 0.296 137 S C -0.742 173.926 174.600 0.114 0.000 1.138 137 S CA -0.900 57.347 58.200 0.077 0.000 0.875 137 S CB 1.897 65.147 63.200 0.083 0.000 1.151 137 S HN 0.259 nan 8.310 nan 0.000 0.500 138 V N 0.179 120.175 119.914 0.136 0.000 2.851 138 V HA 0.450 4.556 4.120 -0.023 0.000 0.307 138 V C -0.977 175.256 176.094 0.232 0.000 1.129 138 V CA -0.708 61.710 62.300 0.196 0.000 0.932 138 V CB 1.766 33.667 31.823 0.131 0.000 1.024 138 V HN 1.271 nan 8.190 nan 0.000 0.426 139 c N 5.306 124.083 118.600 0.296 0.000 2.350 139 c HA 0.727 5.283 4.570 -0.023 0.000 0.348 139 c C -0.131 174.244 174.090 0.476 0.000 1.260 139 c CA -0.662 55.882 56.329 0.358 0.000 1.966 139 c CB 0.736 43.458 42.510 0.352 0.000 2.380 139 c HN 0.662 nan 8.230 nan 0.000 0.535 140 L N 4.155 125.635 121.223 0.429 0.000 2.388 140 L HA 0.521 4.847 4.340 -0.023 0.000 0.267 140 L C -0.887 176.157 176.870 0.290 0.000 0.995 140 L CA -0.224 54.847 54.840 0.384 0.000 0.864 140 L CB 0.328 42.590 42.059 0.339 0.000 1.216 140 L HN 0.632 nan 8.230 nan 0.000 0.430 141 F N 4.502 124.379 119.950 -0.122 0.000 2.421 141 F HA 0.646 5.160 4.527 -0.022 0.000 0.358 141 F C 0.113 175.961 175.800 0.081 0.000 1.115 141 F CA -0.017 57.761 58.000 -0.370 0.000 1.160 141 F CB 0.668 38.922 39.000 -1.244 0.000 1.123 141 F HN 0.579 nan 8.300 nan 0.000 0.508 142 T N 3.732 118.328 114.554 0.070 0.000 2.864 142 T HA 0.381 4.717 4.350 -0.023 0.000 0.299 142 T C -0.670 173.979 174.700 -0.086 0.000 1.166 142 T CA -0.342 61.745 62.100 -0.022 0.000 1.007 142 T CB 1.086 70.034 68.868 0.134 0.000 1.219 142 T HN 0.530 nan 8.240 nan 0.000 0.506 143 D N 0.068 120.330 120.400 -0.230 0.000 3.059 143 D HA -0.140 4.486 4.640 -0.023 0.000 0.220 143 D C -0.028 176.160 176.300 -0.187 0.000 1.169 143 D CA 1.514 55.421 54.000 -0.155 0.000 0.902 143 D CB -2.074 38.769 40.800 0.071 0.000 1.116 143 D HN 0.515 nan 8.370 nan 0.000 0.417 144 F N 0.582 120.344 119.950 -0.314 0.000 2.403 144 F HA 0.435 4.950 4.527 -0.021 0.000 0.320 144 F C 1.023 176.714 175.800 -0.183 0.000 1.176 144 F CA -1.257 56.577 58.000 -0.277 0.000 1.206 144 F CB 0.511 39.201 39.000 -0.517 0.000 1.235 144 F HN -0.154 nan 8.300 nan 0.000 0.565 145 D N 0.235 120.685 120.400 0.082 0.000 2.344 145 D HA 0.063 4.689 4.640 -0.023 0.000 0.244 145 D C 0.575 176.907 176.300 0.054 0.000 1.134 145 D CA -0.476 53.529 54.000 0.007 0.000 0.930 145 D CB 1.457 42.279 40.800 0.037 0.000 1.175 145 D HN 0.591 nan 8.370 nan 0.000 0.437 146 S N 0.074 115.764 115.700 -0.017 0.000 2.474 146 S HA -0.130 4.326 4.470 -0.023 0.000 0.235 146 S C 1.566 176.207 174.600 0.068 0.000 0.997 146 S CA 0.583 58.785 58.200 0.003 0.000 0.949 146 S CB -0.097 63.081 63.200 -0.037 0.000 0.766 146 S HN 0.470 nan 8.310 nan 0.000 0.517 147 Q N 0.849 120.694 119.800 0.074 0.000 2.436 147 Q HA 0.074 4.400 4.340 -0.023 0.000 0.209 147 Q C 0.362 176.421 176.000 0.098 0.000 0.965 147 Q CA 0.540 56.387 55.803 0.073 0.000 0.910 147 Q CB -0.686 28.085 28.738 0.056 0.000 0.980 147 Q HN 0.343 nan 8.270 nan 0.000 0.491 148 T N 2.987 117.632 114.554 0.152 0.000 2.794 148 T HA 0.210 4.546 4.350 -0.023 0.000 0.296 148 T C 0.174 174.945 174.700 0.119 0.000 0.949 148 T CA -0.450 61.729 62.100 0.132 0.000 1.101 148 T CB 0.429 69.378 68.868 0.135 0.000 0.905 148 T HN 0.051 nan 8.240 nan 0.000 0.516 149 N N 2.409 121.152 118.700 0.072 0.000 2.438 149 N HA 0.292 5.018 4.740 -0.023 0.000 0.282 149 N C -0.606 174.936 175.510 0.054 0.000 1.037 149 N CA -0.460 52.635 53.050 0.074 0.000 0.942 149 N CB 1.601 40.127 38.487 0.065 0.000 1.136 149 N HN 0.274 nan 8.380 nan 0.000 0.481 150 V N 2.031 121.992 119.914 0.079 0.000 2.389 150 V HA 0.111 4.217 4.120 -0.023 0.000 0.264 150 V C 0.717 176.880 176.094 0.115 0.000 1.049 150 V CA -0.329 62.039 62.300 0.113 0.000 0.932 150 V CB 0.393 32.321 31.823 0.176 0.000 1.011 150 V HN 0.575 nan 8.190 nan 0.000 0.475 151 S N 4.524 120.282 115.700 0.096 0.000 2.585 151 S HA 0.232 4.688 4.470 -0.023 0.000 0.273 151 S C 0.255 174.886 174.600 0.052 0.000 1.339 151 S CA -0.613 57.623 58.200 0.061 0.000 1.028 151 S CB 0.625 63.845 63.200 0.033 0.000 0.906 151 S HN 0.719 nan 8.310 nan 0.000 0.528 152 Q N 1.100 120.915 119.800 0.025 0.000 2.443 152 Q HA 0.178 4.504 4.340 -0.023 0.000 0.232 152 Q C 0.371 176.344 176.000 -0.046 0.000 1.026 152 Q CA -0.083 55.719 55.803 -0.002 0.000 0.924 152 Q CB 0.509 29.248 28.738 0.001 0.000 1.256 152 Q HN 0.628 nan 8.270 nan 0.000 0.519 153 S N 0.103 115.750 115.700 -0.089 0.000 2.549 153 S HA 0.050 4.506 4.470 -0.023 0.000 0.279 153 S C 0.585 175.117 174.600 -0.114 0.000 1.321 153 S CA -0.163 57.952 58.200 -0.141 0.000 1.054 153 S CB 0.339 63.405 63.200 -0.224 0.000 0.899 153 S HN 0.426 nan 8.310 nan 0.000 0.497 154 K N 2.175 122.506 120.400 -0.114 0.000 2.374 154 K HA 0.155 4.461 4.320 -0.023 0.000 0.196 154 K C -0.165 176.367 176.600 -0.113 0.000 1.023 154 K CA -0.015 56.215 56.287 -0.094 0.000 1.103 154 K CB 0.261 32.716 32.500 -0.076 0.000 0.848 154 K HN 0.549 nan 8.250 nan 0.000 0.528 155 D N -0.116 120.190 120.400 -0.157 0.000 2.278 155 D HA 0.131 4.757 4.640 -0.023 0.000 0.245 155 D C 0.462 176.624 176.300 -0.230 0.000 1.052 155 D CA -0.114 53.779 54.000 -0.179 0.000 0.834 155 D CB 1.881 42.562 40.800 -0.198 0.000 1.194 155 D HN -0.127 nan 8.370 nan 0.000 0.481 156 S N 2.558 118.145 115.700 -0.189 0.000 2.383 156 S HA -0.191 4.265 4.470 -0.023 0.000 0.229 156 S C 0.775 175.179 174.600 -0.328 0.000 1.030 156 S CA 1.302 59.388 58.200 -0.191 0.000 1.002 156 S CB -0.018 63.115 63.200 -0.113 0.000 0.829 156 S HN 0.578 nan 8.310 nan 0.000 0.467 157 D N 0.135 120.320 120.400 -0.359 0.000 2.379 157 D HA 0.190 4.816 4.640 -0.023 0.000 0.208 157 D C -0.307 175.558 176.300 -0.726 0.000 1.065 157 D CA 0.060 53.794 54.000 -0.444 0.000 0.848 157 D CB 0.348 41.023 40.800 -0.209 0.000 0.949 157 D HN 0.150 nan 8.370 nan 0.000 0.509 158 V N 1.352 120.839 119.914 -0.711 0.000 2.439 158 V HA 0.296 4.402 4.120 -0.023 0.000 0.282 158 V C -0.889 174.636 176.094 -0.949 0.000 1.039 158 V CA -0.730 61.148 62.300 -0.704 0.000 0.913 158 V CB 0.611 32.180 31.823 -0.424 0.000 0.983 158 V HN 0.033 nan 8.190 nan 0.000 0.460 159 Y N 4.641 124.529 120.300 -0.687 0.000 2.364 159 Y HA 0.724 5.260 4.550 -0.024 0.000 0.340 159 Y C -0.030 175.422 175.900 -0.748 0.000 0.975 159 Y CA -0.931 56.651 58.100 -0.864 0.000 1.089 159 Y CB 1.581 39.124 38.460 -1.528 0.000 1.192 159 Y HN 0.409 nan 8.280 nan 0.000 0.454 160 I N 3.208 123.619 120.570 -0.265 0.000 2.478 160 I HA 0.295 4.451 4.170 -0.023 0.000 0.287 160 I C -0.056 176.100 176.117 0.065 0.000 1.042 160 I CA -0.819 60.430 61.300 -0.085 0.000 1.067 160 I CB 2.232 40.178 38.000 -0.090 0.000 1.233 160 I HN 0.689 nan 8.210 nan 0.000 0.431 161 T N 0.500 115.173 114.554 0.199 0.000 2.816 161 T HA 0.268 4.604 4.350 -0.023 0.000 0.282 161 T C -0.083 174.748 174.700 0.217 0.000 0.993 161 T CA -0.541 61.691 62.100 0.220 0.000 0.994 161 T CB 1.754 70.791 68.868 0.282 0.000 1.025 161 T HN 0.431 nan 8.240 nan 0.000 0.529 162 D N 0.020 120.528 120.400 0.179 0.000 2.398 162 D HA 0.201 4.827 4.640 -0.023 0.000 0.247 162 D C 0.369 176.787 176.300 0.197 0.000 1.227 162 D CA -0.602 53.501 54.000 0.171 0.000 0.980 162 D CB 0.770 41.647 40.800 0.129 0.000 1.106 162 D HN 0.777 nan 8.370 nan 0.000 0.493 163 K N -0.594 119.929 120.400 0.204 0.000 2.286 163 K HA 0.287 4.593 4.320 -0.023 0.000 0.256 163 K C -0.825 175.850 176.600 0.124 0.000 0.999 163 K CA -0.555 55.870 56.287 0.229 0.000 0.908 163 K CB 0.622 33.297 32.500 0.293 0.000 0.981 163 K HN 0.304 nan 8.250 nan 0.000 0.500 164 C N 1.998 121.333 119.300 0.059 0.000 2.989 164 C HA 0.306 4.752 4.460 -0.023 0.000 0.397 164 C C -1.249 173.708 174.990 -0.054 0.000 1.022 164 C CA -0.700 58.329 59.018 0.018 0.000 1.232 164 C CB 0.881 28.652 27.740 0.051 0.000 1.638 164 C HN 0.648 nan 8.230 nan 0.000 0.534 165 V N 6.881 126.758 119.914 -0.063 0.000 2.432 165 V HA 0.516 4.622 4.120 -0.023 0.000 0.275 165 V C 0.124 176.171 176.094 -0.080 0.000 1.043 165 V CA -0.175 62.060 62.300 -0.107 0.000 0.925 165 V CB 0.959 32.723 31.823 -0.098 0.000 0.985 165 V HN 0.767 nan 8.190 nan 0.000 0.466 166 L N 1.740 122.903 121.223 -0.100 0.000 2.342 166 L HA 0.804 5.130 4.340 -0.023 0.000 0.271 166 L C -0.477 176.346 176.870 -0.079 0.000 1.008 166 L CA -0.376 54.427 54.840 -0.060 0.000 0.818 166 L CB 1.784 43.829 42.059 -0.022 0.000 1.296 166 L HN 0.467 nan 8.230 nan 0.000 0.427 167 D N 3.477 123.854 120.400 -0.038 0.000 2.440 167 D HA 0.353 4.979 4.640 -0.023 0.000 0.239 167 D C -0.944 175.371 176.300 0.025 0.000 1.084 167 D CA -0.309 53.673 54.000 -0.029 0.000 0.843 167 D CB 1.453 42.236 40.800 -0.028 0.000 1.097 167 D HN 0.717 nan 8.370 nan 0.000 0.531 168 M N 4.688 124.337 119.600 0.081 0.000 2.725 168 M HA 0.179 4.645 4.480 -0.023 0.000 0.322 168 M C 1.705 178.054 176.300 0.081 0.000 1.393 168 M CA -0.340 55.026 55.300 0.109 0.000 1.452 168 M CB 0.677 33.395 32.600 0.197 0.000 1.242 168 M HN 0.174 nan 8.290 nan 0.000 0.487 169 R N 0.445 120.972 120.500 0.044 0.000 2.096 169 R HA -0.153 4.173 4.340 -0.023 0.000 0.240 169 R C 2.135 178.454 176.300 0.031 0.000 1.139 169 R CA 2.078 58.197 56.100 0.030 0.000 0.952 169 R CB -0.550 29.761 30.300 0.018 0.000 0.854 169 R HN 0.679 nan 8.270 nan 0.000 0.436 170 S N -0.196 115.521 115.700 0.029 0.000 2.547 170 S HA -0.003 4.453 4.470 -0.023 0.000 0.235 170 S C 1.739 176.354 174.600 0.025 0.000 0.980 170 S CA 0.782 58.994 58.200 0.020 0.000 0.941 170 S CB 0.126 63.333 63.200 0.012 0.000 0.763 170 S HN 0.176 nan 8.310 nan 0.000 0.532 171 M N 0.672 120.301 119.600 0.047 0.000 2.331 171 M HA 0.214 4.680 4.480 -0.023 0.000 0.266 171 M C 0.249 176.605 176.300 0.093 0.000 1.055 171 M CA 0.406 55.740 55.300 0.058 0.000 1.048 171 M CB -0.647 31.991 32.600 0.064 0.000 1.460 171 M HN 0.236 nan 8.290 nan 0.000 0.519 172 D N 1.696 122.147 120.400 0.085 0.000 2.689 172 D HA -0.239 4.387 4.640 -0.023 0.000 0.237 172 D C -1.162 175.217 176.300 0.132 0.000 1.148 172 D CA 0.520 54.564 54.000 0.074 0.000 0.656 172 D CB -1.104 39.724 40.800 0.046 0.000 1.050 172 D HN 0.315 nan 8.370 nan 0.000 0.426 173 F N 0.688 120.622 119.950 -0.026 0.000 2.507 173 F HA 0.517 5.039 4.527 -0.008 0.000 0.328 173 F C -0.477 175.299 175.800 -0.039 0.000 1.136 173 F CA -0.738 57.242 58.000 -0.032 0.000 0.930 173 F CB 1.104 40.086 39.000 -0.031 0.000 1.166 173 F HN -0.193 nan 8.300 nan 0.000 0.436 174 K N 3.858 123.824 120.400 -0.723 0.000 2.259 174 K HA 0.741 5.047 4.320 -0.023 0.000 0.249 174 K C -1.126 174.930 176.600 -0.906 0.000 0.942 174 K CA -0.966 54.959 56.287 -0.604 0.000 0.816 174 K CB 2.105 34.406 32.500 -0.332 0.000 1.155 174 K HN 0.656 nan 8.250 nan 0.000 0.428 175 S N 1.207 116.558 115.700 -0.582 0.000 2.536 175 S HA 0.413 4.869 4.470 -0.023 0.000 0.271 175 S C -1.003 173.365 174.600 -0.386 0.000 1.134 175 S CA -1.159 56.744 58.200 -0.495 0.000 0.897 175 S CB 1.160 64.154 63.200 -0.343 0.000 1.094 175 S HN 0.477 nan 8.310 nan 0.000 0.473 176 N N 1.743 120.113 118.700 -0.550 0.000 2.524 176 N HA 0.665 5.391 4.740 -0.023 0.000 0.283 176 N C -0.600 174.489 175.510 -0.702 0.000 1.142 176 N CA -0.198 52.438 53.050 -0.691 0.000 0.984 176 N CB 1.646 39.438 38.487 -1.158 0.000 1.155 176 N HN 0.944 nan 8.380 nan 0.000 0.467 177 S N -0.961 114.551 115.700 -0.314 0.000 2.535 177 S HA 0.803 5.259 4.470 -0.023 0.000 0.272 177 S C -1.291 173.421 174.600 0.187 0.000 1.149 177 S CA -1.018 57.167 58.200 -0.025 0.000 0.888 177 S CB 1.613 64.820 63.200 0.013 0.000 1.110 177 S HN 0.679 nan 8.310 nan 0.000 0.463 178 A N 1.610 124.604 122.820 0.290 0.000 2.423 178 A HA 0.920 5.226 4.320 -0.023 0.000 0.304 178 A C -1.007 176.845 177.584 0.446 0.000 1.104 178 A CA -0.915 51.332 52.037 0.351 0.000 0.757 178 A CB 1.715 20.955 19.000 0.401 0.000 1.313 178 A HN 1.209 nan 8.150 nan 0.000 0.423 179 V N 0.268 120.484 119.914 0.504 0.000 2.680 179 V HA 0.826 4.932 4.120 -0.023 0.000 0.309 179 V C 0.242 176.681 176.094 0.575 0.000 1.052 179 V CA -0.098 62.536 62.300 0.557 0.000 0.908 179 V CB 1.596 33.680 31.823 0.436 0.000 1.001 179 V HN 1.467 nan 8.190 nan 0.000 0.431 180 A N 3.742 126.856 122.820 0.491 0.000 2.435 180 A HA 1.013 5.319 4.320 -0.023 0.000 0.304 180 A C -1.459 176.332 177.584 0.344 0.000 1.064 180 A CA -0.592 51.534 52.037 0.149 0.000 0.727 180 A CB 1.643 20.349 19.000 -0.491 0.000 1.284 180 A HN 1.399 nan 8.150 nan 0.000 0.415 181 W N 0.499 121.828 121.300 0.047 0.000 3.025 181 W HA 0.814 5.460 4.660 -0.023 0.000 0.343 181 W C -0.604 175.965 176.519 0.083 0.000 1.246 181 W CA -0.253 57.139 57.345 0.079 0.000 1.178 181 W CB 0.797 30.330 29.460 0.122 0.000 1.463 181 W HN 1.060 nan 8.180 nan 0.000 0.578 182 S N -0.294 115.548 115.700 0.237 0.000 2.790 182 S HA 0.448 4.904 4.470 -0.023 0.000 0.292 182 S C -0.918 173.789 174.600 0.178 0.000 1.197 182 S CA -0.629 57.609 58.200 0.062 0.000 0.851 182 S CB 1.212 64.371 63.200 -0.067 0.000 1.217 182 S HN 0.589 nan 8.310 nan 0.000 0.526 183 N N 0.379 119.129 118.700 0.082 0.000 2.160 183 N HA 0.281 5.007 4.740 -0.023 0.000 0.226 183 N C -0.980 174.548 175.510 0.031 0.000 1.256 183 N CA -0.029 53.072 53.050 0.085 0.000 0.890 183 N CB 0.596 39.145 38.487 0.105 0.000 1.116 183 N HN 0.414 nan 8.380 nan 0.000 0.517 184 K N 0.763 121.161 120.400 -0.004 0.000 2.319 184 K HA 0.259 4.565 4.320 -0.023 0.000 0.265 184 K C 0.643 177.240 176.600 -0.006 0.000 1.000 184 K CA 0.007 56.282 56.287 -0.021 0.000 0.943 184 K CB 0.779 33.247 32.500 -0.054 0.000 0.950 184 K HN -0.090 nan 8.250 nan 0.000 0.485 189 c N 1.173 119.791 118.600 0.029 0.000 2.410 189 c HA -0.005 4.551 4.570 -0.023 0.000 0.281 189 c C 3.017 177.165 174.090 0.097 0.000 1.318 189 c CA 1.710 58.090 56.329 0.086 0.000 1.776 189 c CB -1.285 41.317 42.510 0.154 0.000 1.942 189 c HN 1.108 nan 8.230 nan 0.000 0.508 190 A N 1.026 123.854 122.820 0.014 0.000 2.024 190 A HA -0.175 4.131 4.320 -0.023 0.000 0.220 190 A C 1.637 179.046 177.584 -0.290 0.000 1.164 190 A CA 1.955 53.911 52.037 -0.134 0.000 0.643 190 A CB -0.316 18.555 19.000 -0.216 0.000 0.806 190 A HN 0.671 nan 8.150 nan 0.000 0.451 191 N N -1.553 117.051 118.700 -0.160 0.000 2.171 191 N HA 0.295 5.021 4.740 -0.023 0.000 0.212 191 N C 1.288 176.724 175.510 -0.123 0.000 1.184 191 N CA 0.682 53.633 53.050 -0.164 0.000 0.888 191 N CB 0.169 38.559 38.487 -0.162 0.000 1.038 191 N HN 0.347 nan 8.380 nan 0.000 0.517 192 A N -0.066 122.688 122.820 -0.110 0.000 1.978 192 A HA -0.063 4.243 4.320 -0.023 0.000 0.220 192 A C 0.909 178.207 177.584 -0.476 0.000 1.170 192 A CA 1.180 53.033 52.037 -0.307 0.000 0.636 192 A CB -0.519 18.245 19.000 -0.392 0.000 0.810 192 A HN 0.221 nan 8.150 nan 0.000 0.448 193 F N -0.759 119.114 119.950 -0.127 0.000 2.708 193 F HA 0.216 4.730 4.527 -0.022 0.000 0.300 193 F C 1.246 176.944 175.800 -0.170 0.000 1.118 193 F CA -0.462 57.438 58.000 -0.167 0.000 1.307 193 F CB 0.031 38.843 39.000 -0.313 0.000 0.986 193 F HN 0.054 nan 8.300 nan 0.000 0.522 194 N N 0.495 119.176 118.700 -0.032 0.000 2.443 194 N HA -0.144 4.582 4.740 -0.023 0.000 0.184 194 N C 1.508 176.993 175.510 -0.041 0.000 1.037 194 N CA 0.701 53.719 53.050 -0.052 0.000 0.896 194 N CB -0.281 38.155 38.487 -0.084 0.000 0.959 194 N HN 0.223 nan 8.380 nan 0.000 0.442 195 N N -0.128 118.548 118.700 -0.039 0.000 2.381 195 N HA -0.006 4.720 4.740 -0.023 0.000 0.182 195 N C 0.032 175.540 175.510 -0.003 0.000 1.025 195 N CA 0.406 53.439 53.050 -0.028 0.000 0.888 195 N CB 0.099 38.563 38.487 -0.038 0.000 0.965 195 N HN 0.117 nan 8.380 nan 0.000 0.438 196 S N 0.405 116.111 115.700 0.011 0.000 2.693 196 S HA 0.400 4.856 4.470 -0.023 0.000 0.276 196 S C 0.525 175.122 174.600 -0.004 0.000 1.192 196 S CA -0.613 57.595 58.200 0.014 0.000 0.994 196 S CB 1.411 64.627 63.200 0.027 0.000 1.012 196 S HN 0.023 nan 8.310 nan 0.000 0.550 197 I N 1.750 122.324 120.570 0.007 0.000 2.347 197 I HA 0.210 4.366 4.170 -0.023 0.000 0.294 197 I C -0.493 175.632 176.117 0.013 0.000 1.090 197 I CA 0.193 61.501 61.300 0.013 0.000 1.314 197 I CB -0.089 37.926 38.000 0.026 0.000 1.423 197 I HN 0.381 nan 8.210 nan 0.000 0.503 198 I N 8.843 129.415 120.570 0.002 0.000 2.325 198 I HA 0.253 4.409 4.170 -0.023 0.000 0.291 198 I C -1.785 174.370 176.117 0.064 0.000 1.019 198 I CA -1.735 59.565 61.300 0.001 0.000 1.302 198 I CB 0.811 38.806 38.000 -0.007 0.000 1.401 198 I HN 0.320 nan 8.210 nan 0.000 0.485 199 P HA -0.057 nan 4.420 nan 0.000 0.266 199 P C 0.464 177.820 177.300 0.093 0.000 1.193 199 P CA -0.038 63.122 63.100 0.101 0.000 0.770 199 P CB 0.437 32.217 31.700 0.132 0.000 0.836 200 E N 1.443 121.691 120.200 0.080 0.000 2.204 200 E HA -0.201 4.135 4.350 -0.023 0.000 0.195 200 E C -0.055 176.600 176.600 0.091 0.000 0.990 200 E CA 1.249 57.697 56.400 0.080 0.000 0.821 200 E CB -0.465 29.272 29.700 0.061 0.000 0.750 200 E HN 0.482 nan 8.360 nan 0.000 0.477 201 D N 0.841 121.289 120.400 0.079 0.000 3.035 201 D HA 0.089 4.715 4.640 -0.023 0.000 0.290 201 D C -0.778 175.556 176.300 0.056 0.000 1.360 201 D CA -0.494 53.550 54.000 0.074 0.000 0.862 201 D CB 0.400 41.234 40.800 0.057 0.000 1.078 201 D HN -0.176 nan 8.370 nan 0.000 0.487 202 T N 0.975 115.543 114.554 0.023 0.000 2.794 202 T HA 0.144 4.480 4.350 -0.023 0.000 0.296 202 T C -0.308 174.221 174.700 -0.285 0.000 0.949 202 T CA -0.496 61.501 62.100 -0.171 0.000 1.101 202 T CB 0.287 68.928 68.868 -0.378 0.000 0.905 202 T HN 0.171 nan 8.240 nan 0.000 0.516 203 F N 4.595 124.309 119.950 -0.393 0.000 2.502 203 F HA 0.391 4.904 4.527 -0.023 0.000 0.371 203 F C -0.895 174.589 175.800 -0.527 0.000 1.083 203 F CA -1.881 55.939 58.000 -0.300 0.000 1.174 203 F CB -0.341 38.567 39.000 -0.154 0.000 1.096 203 F HN 0.467 nan 8.300 nan 0.000 0.545 204 F N 7.727 127.489 119.950 -0.314 0.000 2.363 204 F HA 0.335 4.849 4.527 -0.021 0.000 0.366 204 F C -1.935 173.551 175.800 -0.524 0.000 1.083 204 F CA -2.030 55.727 58.000 -0.404 0.000 1.176 204 F CB 0.130 39.027 39.000 -0.172 0.000 1.432 204 F HN 0.347 nan 8.300 nan 0.000 0.482 205 P HA 0.110 nan 4.420 nan 0.000 0.271 205 P C -0.414 176.824 177.300 -0.103 0.000 1.216 205 P CA -0.135 62.693 63.100 -0.454 0.000 0.771 205 P CB 1.182 32.620 31.700 -0.437 0.000 0.864 206 S N 3.686 119.384 115.700 -0.004 0.000 2.548 206 S HA 0.351 4.807 4.470 -0.023 0.000 0.277 206 S C -1.429 173.193 174.600 0.036 0.000 1.315 206 S CA -0.579 57.636 58.200 0.024 0.000 1.050 206 S CB -0.763 62.461 63.200 0.039 0.000 0.918 206 S HN 0.464 nan 8.310 nan 0.000 0.497 207 P HA 0.000 nan 4.420 nan 0.000 0.216 207 P CA 0.000 63.126 63.100 0.043 0.000 0.800 207 P CB 0.000 31.723 31.700 0.038 0.000 0.726