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 3cii_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHSLKYFHTS VSRPGRGEPR FISVGYVDDT QFVRFDNDAA SPRMVPRAPW DATA SEQUENCE MEQEGSEYWD RETRSARDTA QIFRVNLRTL RGYYNQSEAG SHTLQWMHGc DATA SEQUENCE ELGPDRRFLR GYEQFAYDGK DYLTLNEDLR SWTAVDTAAQ ISEQKSNDAS DATA SEQUENCE EAEHQRAYLE DTcVEWLHKY LEKGKETLLH LEPPKTHVTH HPISDHEATL DATA SEQUENCE RcWALGFYPA EITLTWQQDG EGHTQDTELV ETRPAGDGTF QKWAAVVVPS DATA SEQUENCE GEEQRYTcHV QHEGLPEPVT LRW 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.313 174.600 -0.478 0.000 1.055 2 S CA 0.000 58.067 58.200 -0.222 0.000 1.107 2 S CB 0.000 63.110 63.200 -0.151 0.000 0.593 3 H N 0.945 119.995 119.070 -0.033 0.000 2.930 3 H HA 0.751 5.307 4.556 -0.000 0.000 0.371 3 H C -0.886 174.433 175.328 -0.014 0.000 1.169 3 H CA -0.725 55.310 56.048 -0.022 0.000 1.157 3 H CB 2.173 31.899 29.762 -0.060 0.000 1.789 3 H HN 0.733 nan 8.280 nan 0.000 0.547 4 S N 1.568 117.355 115.700 0.145 0.000 2.546 4 S HA 0.390 4.860 4.470 -0.000 0.000 0.274 4 S C -1.098 173.587 174.600 0.140 0.000 1.121 4 S CA -0.921 57.341 58.200 0.104 0.000 0.887 4 S CB 2.310 65.564 63.200 0.090 0.000 1.094 4 S HN 0.316 nan 8.310 nan 0.000 0.474 5 L N 2.262 123.566 121.223 0.136 0.000 2.599 5 L HA 0.509 4.849 4.340 -0.000 0.000 0.241 5 L C -0.708 176.267 176.870 0.176 0.000 1.207 5 L CA -0.317 54.655 54.840 0.221 0.000 0.987 5 L CB -0.263 41.996 42.059 0.332 0.000 1.318 5 L HN 0.723 nan 8.230 nan 0.000 0.458 6 K N 2.566 122.980 120.400 0.024 0.000 2.276 6 K HA 0.393 4.713 4.320 -0.000 0.000 0.283 6 K C -1.171 175.091 176.600 -0.564 0.000 1.044 6 K CA -0.158 55.968 56.287 -0.267 0.000 0.944 6 K CB 0.917 33.213 32.500 -0.340 0.000 1.012 6 K HN 0.182 nan 8.250 nan 0.000 0.472 7 Y N 1.445 121.177 120.300 -0.947 0.000 2.528 7 Y HA 0.463 5.013 4.550 -0.000 0.000 0.335 7 Y C -0.541 174.494 175.900 -1.442 0.000 1.093 7 Y CA -0.799 56.659 58.100 -1.070 0.000 1.134 7 Y CB 1.314 39.196 38.460 -0.964 0.000 1.253 7 Y HN 0.395 nan 8.280 nan 0.000 0.478 8 F N 2.261 121.857 119.950 -0.592 0.000 2.579 8 F HA 0.372 4.899 4.527 -0.000 0.000 0.325 8 F C -0.637 174.829 175.800 -0.558 0.000 1.162 8 F CA -0.922 56.768 58.000 -0.517 0.000 0.946 8 F CB 1.221 40.015 39.000 -0.342 0.000 1.211 8 F HN 0.401 nan 8.300 nan 0.000 0.447 9 H N 1.886 120.968 119.070 0.021 0.000 2.489 9 H HA 0.530 5.086 4.556 -0.000 0.000 0.343 9 H C -0.835 174.421 175.328 -0.120 0.000 1.086 9 H CA -0.759 55.203 56.048 -0.142 0.000 1.198 9 H CB 2.202 31.930 29.762 -0.056 0.000 1.490 9 H HN 0.452 nan 8.280 nan 0.000 0.504 10 T N 1.830 116.268 114.554 -0.194 0.000 2.879 10 T HA 0.283 4.633 4.350 -0.000 0.000 0.290 10 T C -0.123 174.501 174.700 -0.127 0.000 0.993 10 T CA -0.628 61.420 62.100 -0.087 0.000 0.975 10 T CB 1.845 70.669 68.868 -0.073 0.000 0.981 10 T HN 0.434 nan 8.240 nan 0.000 0.439 11 S N 2.103 117.865 115.700 0.103 0.000 2.561 11 S HA 0.710 5.180 4.470 -0.000 0.000 0.303 11 S C -0.838 173.874 174.600 0.186 0.000 1.110 11 S CA -0.530 57.817 58.200 0.244 0.000 1.034 11 S CB 0.773 64.276 63.200 0.505 0.000 1.010 11 S HN 0.507 nan 8.310 nan 0.000 0.482 12 V N 4.710 124.710 119.914 0.143 0.000 2.407 12 V HA 0.455 4.575 4.120 -0.000 0.000 0.291 12 V C 0.086 176.238 176.094 0.097 0.000 1.018 12 V CA -0.874 61.481 62.300 0.090 0.000 0.842 12 V CB 1.639 33.486 31.823 0.039 0.000 0.996 12 V HN 0.960 nan 8.190 nan 0.000 0.426 13 S N 5.592 121.352 115.700 0.100 0.000 2.505 13 S HA 0.521 4.991 4.470 -0.000 0.000 0.276 13 S C -0.129 174.508 174.600 0.062 0.000 1.274 13 S CA -0.598 57.661 58.200 0.098 0.000 1.053 13 S CB 0.443 63.723 63.200 0.132 0.000 0.919 13 S HN 0.687 nan 8.310 nan 0.000 0.490 14 R N 3.585 124.116 120.500 0.052 0.000 2.310 14 R HA 0.315 4.655 4.340 -0.000 0.000 0.316 14 R C -2.106 174.212 176.300 0.030 0.000 1.004 14 R CA -2.021 54.097 56.100 0.031 0.000 0.900 14 R CB 1.108 31.423 30.300 0.024 0.000 1.152 14 R HN 0.469 nan 8.270 nan 0.000 0.513 15 P HA -0.157 nan 4.420 nan 0.000 0.216 15 P C 1.219 178.529 177.300 0.017 0.000 1.150 15 P CA 1.159 64.275 63.100 0.026 0.000 0.843 15 P CB 0.365 32.081 31.700 0.025 0.000 0.787 16 G N -1.754 107.053 108.800 0.012 0.000 2.464 16 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.217 16 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.217 16 G C 1.124 176.029 174.900 0.007 0.000 1.138 16 G CA 0.269 45.373 45.100 0.007 0.000 0.793 16 G HN 0.187 nan 8.290 nan 0.000 0.539 17 R N -0.905 119.601 120.500 0.010 0.000 2.542 17 R HA 0.594 4.934 4.340 -0.000 0.000 0.227 17 R C 1.647 177.956 176.300 0.014 0.000 1.257 17 R CA 0.538 56.645 56.100 0.011 0.000 1.053 17 R CB 0.014 30.322 30.300 0.013 0.000 1.463 17 R HN 0.072 nan 8.270 nan 0.000 0.550 18 G N -0.895 107.914 108.800 0.015 0.000 2.598 18 G HA2 0.029 3.989 3.960 -0.000 0.000 0.225 18 G HA3 0.029 3.989 3.960 -0.000 0.000 0.225 18 G C -0.555 174.360 174.900 0.025 0.000 1.631 18 G CA -0.119 44.990 45.100 0.016 0.000 0.821 18 G HN 0.475 nan 8.290 nan 0.000 0.610 19 E N 2.405 122.620 120.200 0.026 0.000 2.452 19 E HA 0.186 4.536 4.350 -0.000 0.000 0.261 19 E C -2.037 174.595 176.600 0.054 0.000 0.987 19 E CA -1.133 55.290 56.400 0.038 0.000 0.926 19 E CB 0.825 30.546 29.700 0.036 0.000 0.934 19 E HN 0.114 nan 8.360 nan 0.000 0.452 20 P HA 0.074 nan 4.420 nan 0.000 0.275 20 P C -0.987 176.393 177.300 0.133 0.000 1.228 20 P CA -0.368 62.795 63.100 0.105 0.000 0.786 20 P CB 0.783 32.566 31.700 0.140 0.000 0.927 21 R N 2.580 123.148 120.500 0.113 0.000 2.421 21 R HA 0.256 4.596 4.340 -0.000 0.000 0.305 21 R C -1.353 175.062 176.300 0.191 0.000 1.039 21 R CA 0.226 56.390 56.100 0.107 0.000 1.003 21 R CB -1.050 29.277 30.300 0.045 0.000 0.959 21 R HN 0.435 nan 8.270 nan 0.000 0.427 22 F N 5.989 125.959 119.950 0.033 0.000 2.507 22 F HA 0.556 5.083 4.527 -0.000 0.000 0.328 22 F C -0.998 174.851 175.800 0.081 0.000 1.136 22 F CA -0.859 57.190 58.000 0.082 0.000 0.930 22 F CB 1.056 40.146 39.000 0.150 0.000 1.166 22 F HN 0.415 nan 8.300 nan 0.000 0.436 23 I N 4.543 124.877 120.570 -0.394 0.000 2.533 23 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 23 I C -0.848 175.138 176.117 -0.218 0.000 1.056 23 I CA -0.462 60.717 61.300 -0.202 0.000 1.057 23 I CB 2.292 40.214 38.000 -0.129 0.000 1.240 23 I HN 0.436 nan 8.210 nan 0.000 0.423 24 S N 4.673 120.400 115.700 0.045 0.000 2.526 24 S HA 0.789 5.259 4.470 -0.000 0.000 0.293 24 S C -0.799 173.832 174.600 0.052 0.000 1.092 24 S CA -0.674 57.589 58.200 0.105 0.000 0.980 24 S CB 2.353 65.771 63.200 0.363 0.000 1.048 24 S HN 0.428 nan 8.310 nan 0.000 0.483 25 V N -0.028 119.866 119.914 -0.033 0.000 2.668 25 V HA 0.921 5.041 4.120 -0.000 0.000 0.304 25 V C 0.035 175.968 176.094 -0.268 0.000 1.071 25 V CA -0.858 61.405 62.300 -0.061 0.000 0.894 25 V CB 1.190 33.102 31.823 0.149 0.000 1.008 25 V HN 0.899 nan 8.190 nan 0.000 0.425 26 G N 2.832 111.224 108.800 -0.681 0.000 2.356 26 G HA2 0.634 4.594 3.960 -0.000 0.000 0.322 26 G HA3 0.634 4.594 3.960 -0.000 0.000 0.322 26 G C -1.690 172.900 174.900 -0.517 0.000 1.125 26 G CA -0.535 43.793 45.100 -1.287 0.000 0.885 26 G HN 0.635 nan 8.290 nan 0.000 0.467 27 Y N 1.452 121.578 120.300 -0.290 0.000 2.326 27 Y HA 0.360 4.910 4.550 -0.000 0.000 0.331 27 Y C 0.006 176.050 175.900 0.241 0.000 0.962 27 Y CA -0.746 57.422 58.100 0.113 0.000 1.167 27 Y CB 2.444 40.937 38.460 0.055 0.000 1.148 27 Y HN 0.325 nan 8.280 nan 0.000 0.463 28 V N 5.530 125.666 119.914 0.370 0.000 2.385 28 V HA 0.167 4.287 4.120 -0.000 0.000 0.269 28 V C 0.103 176.355 176.094 0.263 0.000 1.043 28 V CA -0.255 62.163 62.300 0.197 0.000 0.906 28 V CB 0.665 32.490 31.823 0.004 0.000 0.995 28 V HN 0.934 nan 8.190 nan 0.000 0.467 29 D N 3.625 124.171 120.400 0.244 0.000 4.317 29 D HA -0.250 4.390 4.640 -0.000 0.000 0.206 29 D C 0.663 177.117 176.300 0.256 0.000 0.647 29 D CA 2.242 56.375 54.000 0.222 0.000 1.051 29 D CB -0.400 40.548 40.800 0.246 0.000 0.501 29 D HN 0.735 nan 8.370 nan 0.000 0.419 30 D N 0.138 120.677 120.400 0.232 0.000 2.804 30 D HA 0.253 4.893 4.640 -0.000 0.000 0.308 30 D C -0.721 175.716 176.300 0.228 0.000 1.371 30 D CA 0.177 54.316 54.000 0.232 0.000 0.823 30 D CB 0.614 41.419 40.800 0.008 0.000 1.126 30 D HN 0.029 nan 8.370 nan 0.000 0.467 31 T N 0.839 115.537 114.554 0.241 0.000 2.847 31 T HA 0.162 4.512 4.350 -0.000 0.000 0.291 31 T C -0.094 174.516 174.700 -0.149 0.000 0.998 31 T CA -0.522 61.667 62.100 0.149 0.000 0.967 31 T CB 2.449 71.560 68.868 0.405 0.000 0.954 31 T HN -0.035 nan 8.240 nan 0.000 0.441 32 Q N 3.424 122.854 119.800 -0.616 0.000 2.262 32 Q HA 0.140 4.480 4.340 -0.000 0.000 0.272 32 Q C -0.139 175.732 176.000 -0.215 0.000 1.076 32 Q CA 0.109 55.467 55.803 -0.741 0.000 0.905 32 Q CB 0.193 28.526 28.738 -0.674 0.000 1.182 32 Q HN 0.810 nan 8.270 nan 0.000 0.390 33 F N 3.114 122.862 119.950 -0.338 0.000 2.592 33 F HA 0.246 4.773 4.527 -0.000 0.000 0.280 33 F C 0.070 175.723 175.800 -0.246 0.000 1.083 33 F CA -0.346 57.438 58.000 -0.359 0.000 1.365 33 F CB -0.114 38.542 39.000 -0.574 0.000 1.100 33 F HN 0.154 nan 8.300 nan 0.000 0.633 34 V N 0.810 120.195 119.914 -0.881 0.000 2.769 34 V HA 0.889 5.009 4.120 -0.000 0.000 0.312 34 V C -0.574 175.342 176.094 -0.296 0.000 1.061 34 V CA -0.977 61.074 62.300 -0.415 0.000 0.931 34 V CB 1.716 33.379 31.823 -0.266 0.000 1.010 34 V HN 0.643 nan 8.190 nan 0.000 0.433 35 R N 2.677 123.126 120.500 -0.085 0.000 2.869 35 R HA 0.896 5.236 4.340 -0.000 0.000 0.263 35 R C -1.713 174.682 176.300 0.158 0.000 1.066 35 R CA -0.731 55.365 56.100 -0.006 0.000 0.960 35 R CB 1.853 32.127 30.300 -0.042 0.000 1.221 35 R HN 0.903 nan 8.270 nan 0.000 0.474 36 F N 0.439 120.388 119.950 -0.003 0.000 2.615 36 F HA 0.513 5.040 4.527 -0.000 0.000 0.312 36 F C -1.982 173.838 175.800 0.034 0.000 1.119 36 F CA -0.553 57.470 58.000 0.039 0.000 0.979 36 F CB 2.480 41.552 39.000 0.120 0.000 1.266 36 F HN 0.687 nan 8.300 nan 0.000 0.444 37 D N 3.925 123.798 120.400 -0.879 0.000 2.966 37 D HA 0.179 4.819 4.640 -0.000 0.000 0.222 37 D C -0.405 175.433 176.300 -0.770 0.000 1.292 37 D CA -0.352 53.255 54.000 -0.656 0.000 0.907 37 D CB 1.309 41.934 40.800 -0.292 0.000 1.621 37 D HN 0.678 nan 8.370 nan 0.000 0.557 38 N N 1.956 120.323 118.700 -0.555 0.000 2.461 38 N HA -0.036 4.704 4.740 -0.000 0.000 0.188 38 N C 0.482 175.908 175.510 -0.141 0.000 1.134 38 N CA 0.287 53.172 53.050 -0.275 0.000 0.878 38 N CB 0.336 38.790 38.487 -0.056 0.000 0.972 38 N HN 0.247 nan 8.380 nan 0.000 0.456 39 D N 0.154 120.468 120.400 -0.142 0.000 2.327 39 D HA 0.257 4.897 4.640 -0.000 0.000 0.205 39 D C 0.726 176.974 176.300 -0.087 0.000 0.989 39 D CA 0.258 54.206 54.000 -0.087 0.000 0.873 39 D CB 0.185 40.944 40.800 -0.069 0.000 0.955 39 D HN 0.400 nan 8.370 nan 0.000 0.515 40 A N 0.295 123.045 122.820 -0.117 0.000 2.325 40 A HA 0.526 4.846 4.320 -0.000 0.000 0.260 40 A C 1.213 178.751 177.584 -0.076 0.000 1.133 40 A CA 0.344 52.324 52.037 -0.096 0.000 0.801 40 A CB 0.154 19.086 19.000 -0.113 0.000 1.092 40 A HN 0.154 nan 8.150 nan 0.000 0.504 41 A N -0.443 122.341 122.820 -0.061 0.000 2.276 41 A HA 0.418 4.738 4.320 -0.000 0.000 0.212 41 A C 0.921 178.477 177.584 -0.048 0.000 1.230 41 A CA 1.001 53.010 52.037 -0.047 0.000 0.844 41 A CB -0.458 18.519 19.000 -0.038 0.000 0.860 41 A HN 0.786 nan 8.150 nan 0.000 0.486 42 S N 1.013 116.674 115.700 -0.065 0.000 2.389 42 S HA 0.410 4.880 4.470 -0.000 0.000 0.201 42 S C -2.675 171.887 174.600 -0.064 0.000 1.422 42 S CA -0.958 57.207 58.200 -0.058 0.000 1.216 42 S CB 0.862 64.018 63.200 -0.074 0.000 1.130 42 S HN 0.238 nan 8.310 nan 0.000 0.465 43 P HA 0.140 nan 4.420 nan 0.000 0.261 43 P C -0.232 177.215 177.300 0.245 0.000 1.650 43 P CA -0.009 63.097 63.100 0.011 0.000 0.846 43 P CB -0.232 31.493 31.700 0.041 0.000 1.758 44 R N -0.526 120.095 120.500 0.202 0.000 2.912 44 R HA 0.580 4.920 4.340 -0.000 0.000 0.262 44 R C -0.129 176.357 176.300 0.310 0.000 1.057 44 R CA -1.463 54.790 56.100 0.256 0.000 0.981 44 R CB 0.923 31.268 30.300 0.075 0.000 1.201 44 R HN -0.010 nan 8.270 nan 0.000 0.484 45 M N 2.116 121.875 119.600 0.264 0.000 2.217 45 M HA 0.124 4.604 4.480 -0.000 0.000 0.352 45 M C -0.816 175.388 176.300 -0.160 0.000 1.376 45 M CA -0.013 55.427 55.300 0.234 0.000 1.107 45 M CB 0.753 33.556 32.600 0.339 0.000 1.723 45 M HN 0.422 nan 8.290 nan 0.000 0.461 46 V N 4.314 124.120 119.914 -0.181 0.000 2.864 46 V HA 0.863 4.983 4.120 -0.000 0.000 0.314 46 V C -2.645 173.293 176.094 -0.259 0.000 1.073 46 V CA -1.997 60.040 62.300 -0.439 0.000 0.956 46 V CB 1.513 33.187 31.823 -0.249 0.000 1.023 46 V HN 0.797 nan 8.190 nan 0.000 0.435 47 P HA 0.536 nan 4.420 nan 0.000 0.286 47 P C -0.582 176.686 177.300 -0.053 0.000 1.261 47 P CA -0.430 62.701 63.100 0.051 0.000 0.821 47 P CB 2.018 33.834 31.700 0.193 0.000 1.013 48 R N 1.618 122.072 120.500 -0.077 0.000 2.144 48 R HA 0.274 4.614 4.340 -0.000 0.000 0.195 48 R C 0.791 177.031 176.300 -0.099 0.000 1.077 48 R CA 0.240 56.286 56.100 -0.091 0.000 1.120 48 R CB -1.074 29.161 30.300 -0.109 0.000 1.060 48 R HN 0.518 nan 8.270 nan 0.000 0.520 49 A N 3.827 126.537 122.820 -0.183 0.000 2.451 49 A HA 0.343 4.663 4.320 -0.000 0.000 0.266 49 A C -1.670 175.725 177.584 -0.314 0.000 1.119 49 A CA -1.106 50.766 52.037 -0.275 0.000 0.786 49 A CB 0.282 18.933 19.000 -0.580 0.000 1.061 49 A HN -0.020 nan 8.150 nan 0.000 0.503 50 P HA -0.169 nan 4.420 nan 0.000 0.220 50 P C 0.877 178.231 177.300 0.091 0.000 1.142 50 P CA 1.361 64.482 63.100 0.035 0.000 0.801 50 P CB 0.006 31.771 31.700 0.108 0.000 0.764 51 W N -3.215 118.129 121.300 0.073 0.000 3.400 51 W HA 0.310 4.970 4.660 -0.000 0.000 0.347 51 W C 0.360 176.935 176.519 0.093 0.000 1.218 51 W CA -0.033 57.348 57.345 0.060 0.000 1.837 51 W CB -0.928 28.546 29.460 0.024 0.000 1.067 51 W HN -0.041 nan 8.180 nan 0.000 0.701 52 M N 0.372 119.930 119.600 -0.070 0.000 2.313 52 M HA 0.081 4.561 4.480 -0.000 0.000 0.273 52 M C 1.317 177.727 176.300 0.183 0.000 1.049 52 M CA 0.451 55.771 55.300 0.033 0.000 1.004 52 M CB -0.033 32.583 32.600 0.026 0.000 1.461 52 M HN -0.046 nan 8.290 nan 0.000 0.514 53 E N 1.828 122.117 120.200 0.148 0.000 2.110 53 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 53 E C 1.985 178.694 176.600 0.182 0.000 0.988 53 E CA 1.316 57.815 56.400 0.165 0.000 0.804 53 E CB 0.140 29.903 29.700 0.105 0.000 0.745 53 E HN 0.427 nan 8.360 nan 0.000 0.458 54 Q N 0.629 120.516 119.800 0.145 0.000 2.365 54 Q HA 0.000 4.340 4.340 -0.000 0.000 0.203 54 Q C -0.437 175.631 176.000 0.113 0.000 0.929 54 Q CA 0.342 56.218 55.803 0.121 0.000 0.948 54 Q CB 0.159 28.951 28.738 0.090 0.000 1.043 54 Q HN 0.147 nan 8.270 nan 0.000 0.505 55 E N 1.459 121.731 120.200 0.120 0.000 2.316 55 E HA 0.319 4.669 4.350 -0.000 0.000 0.275 55 E C 0.149 176.833 176.600 0.141 0.000 1.029 55 E CA 0.165 56.572 56.400 0.011 0.000 0.871 55 E CB 1.124 30.652 29.700 -0.287 0.000 1.022 55 E HN 0.376 nan 8.360 nan 0.000 0.418 56 G N 1.545 110.408 108.800 0.105 0.000 2.535 56 G HA2 0.082 4.042 3.960 -0.000 0.000 0.282 56 G HA3 0.082 4.042 3.960 -0.000 0.000 0.282 56 G C 0.989 176.059 174.900 0.284 0.000 1.350 56 G CA -0.300 44.916 45.100 0.193 0.000 1.039 56 G HN 0.438 nan 8.290 nan 0.000 0.509 57 S N -0.639 115.221 115.700 0.268 0.000 2.343 57 S HA -0.152 4.318 4.470 -0.000 0.000 0.219 57 S C 2.113 176.853 174.600 0.233 0.000 1.033 57 S CA 1.671 60.043 58.200 0.287 0.000 1.014 57 S CB -0.491 62.824 63.200 0.190 0.000 0.915 57 S HN 0.750 nan 8.310 nan 0.000 0.435 58 E N 0.788 121.088 120.200 0.166 0.000 2.196 58 E HA -0.308 4.042 4.350 -0.000 0.000 0.222 58 E C 1.750 178.431 176.600 0.135 0.000 1.072 58 E CA 2.180 58.661 56.400 0.135 0.000 0.902 58 E CB -0.620 29.156 29.700 0.127 0.000 0.780 58 E HN 0.683 nan 8.360 nan 0.000 0.467 59 Y N -1.111 119.188 120.300 -0.002 0.000 2.163 59 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 59 Y C 1.985 177.843 175.900 -0.070 0.000 1.136 59 Y CA 2.077 60.119 58.100 -0.096 0.000 1.147 59 Y CB -0.654 37.654 38.460 -0.253 0.000 0.987 59 Y HN 0.165 nan 8.280 nan 0.000 0.509 60 W N 0.942 122.323 121.300 0.135 0.000 2.379 60 W HA -0.172 4.488 4.660 -0.000 0.000 0.307 60 W C 2.175 178.655 176.519 -0.066 0.000 1.200 60 W CA 0.879 58.238 57.345 0.023 0.000 1.297 60 W CB -0.420 29.135 29.460 0.159 0.000 1.140 60 W HN 0.059 nan 8.180 nan 0.000 0.507 61 D N -0.093 120.439 120.400 0.220 0.000 2.116 61 D HA -0.183 4.457 4.640 -0.000 0.000 0.193 61 D C 2.002 178.308 176.300 0.010 0.000 0.998 61 D CA 1.405 55.468 54.000 0.105 0.000 0.836 61 D CB -0.557 40.300 40.800 0.094 0.000 0.951 61 D HN 0.135 nan 8.370 nan 0.000 0.449 62 R N 0.208 120.677 120.500 -0.051 0.000 2.189 62 R HA -0.033 4.307 4.340 -0.000 0.000 0.218 62 R C 1.756 177.941 176.300 -0.192 0.000 1.074 62 R CA 0.642 56.674 56.100 -0.114 0.000 0.991 62 R CB 0.168 30.394 30.300 -0.124 0.000 0.883 62 R HN 0.223 nan 8.270 nan 0.000 0.457 63 E N -0.582 119.467 120.200 -0.251 0.000 2.166 63 E HA -0.005 4.345 4.350 -0.000 0.000 0.192 63 E C 1.758 178.277 176.600 -0.136 0.000 0.967 63 E CA 0.879 57.135 56.400 -0.241 0.000 0.840 63 E CB 0.209 29.703 29.700 -0.344 0.000 0.795 63 E HN 0.178 nan 8.360 nan 0.000 0.470 64 T N 1.222 115.740 114.554 -0.060 0.000 2.788 64 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 64 T C 1.923 176.542 174.700 -0.135 0.000 1.044 64 T CA 0.913 62.960 62.100 -0.088 0.000 1.139 64 T CB -0.083 68.806 68.868 0.035 0.000 0.867 64 T HN 0.095 nan 8.240 nan 0.000 0.454 65 R N 0.682 121.128 120.500 -0.090 0.000 2.119 65 R HA -0.117 4.223 4.340 -0.000 0.000 0.246 65 R C 2.796 179.025 176.300 -0.119 0.000 1.146 65 R CA 1.728 57.777 56.100 -0.086 0.000 0.962 65 R CB -0.256 30.004 30.300 -0.067 0.000 0.863 65 R HN 0.274 nan 8.270 nan 0.000 0.442 66 S N -0.150 115.464 115.700 -0.143 0.000 2.348 66 S HA -0.038 4.431 4.470 -0.000 0.000 0.219 66 S C 1.950 176.438 174.600 -0.187 0.000 1.033 66 S CA 0.840 58.956 58.200 -0.140 0.000 0.974 66 S CB -0.188 62.931 63.200 -0.135 0.000 0.868 66 S HN 0.498 nan 8.310 nan 0.000 0.459 67 A N 2.482 125.128 122.820 -0.290 0.000 1.859 67 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 67 A C 2.112 179.401 177.584 -0.491 0.000 1.209 67 A CA 1.938 53.671 52.037 -0.507 0.000 0.639 67 A CB -0.805 17.452 19.000 -1.237 0.000 0.835 67 A HN 0.433 nan 8.150 nan 0.000 0.450 68 R N -0.770 119.476 120.500 -0.424 0.000 2.112 68 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 68 R C 1.914 178.107 176.300 -0.179 0.000 1.137 68 R CA 1.769 57.769 56.100 -0.167 0.000 0.944 68 R CB -0.621 29.643 30.300 -0.061 0.000 0.857 68 R HN 0.558 nan 8.270 nan 0.000 0.435 69 D N -0.448 119.856 120.400 -0.161 0.000 2.144 69 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 69 D C 1.834 178.043 176.300 -0.152 0.000 0.984 69 D CA 1.553 55.476 54.000 -0.128 0.000 0.834 69 D CB -0.288 40.454 40.800 -0.097 0.000 0.955 69 D HN 0.260 nan 8.370 nan 0.000 0.465 70 T N 0.728 115.168 114.554 -0.190 0.000 2.788 70 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 70 T C 2.035 176.481 174.700 -0.423 0.000 1.044 70 T CA 1.435 63.441 62.100 -0.156 0.000 1.139 70 T CB -0.233 68.586 68.868 -0.081 0.000 0.867 70 T HN 0.189 nan 8.240 nan 0.000 0.454 71 A N 1.477 123.766 122.820 -0.885 0.000 1.902 71 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 71 A C 2.337 179.740 177.584 -0.303 0.000 1.181 71 A CA 1.441 52.870 52.037 -1.013 0.000 0.623 71 A CB -0.623 17.952 19.000 -0.709 0.000 0.818 71 A HN 0.541 nan 8.150 nan 0.000 0.443 72 Q N -0.630 119.056 119.800 -0.191 0.000 2.079 72 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 72 Q C 1.994 177.956 176.000 -0.062 0.000 0.974 72 Q CA 1.294 57.042 55.803 -0.091 0.000 0.840 72 Q CB -0.264 28.427 28.738 -0.080 0.000 0.898 72 Q HN 0.601 nan 8.270 nan 0.000 0.430 73 I N -0.216 120.322 120.570 -0.055 0.000 2.286 73 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 73 I C 1.920 177.993 176.117 -0.073 0.000 1.115 73 I CA 1.439 62.696 61.300 -0.072 0.000 1.392 73 I CB -0.927 37.025 38.000 -0.079 0.000 1.065 73 I HN 0.138 nan 8.210 nan 0.000 0.418 74 F N 1.129 120.999 119.950 -0.134 0.000 2.206 74 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 74 F C 2.726 178.511 175.800 -0.025 0.000 1.090 74 F CA 1.074 59.051 58.000 -0.037 0.000 1.323 74 F CB -0.563 38.500 39.000 0.104 0.000 1.028 74 F HN -0.014 nan 8.300 nan 0.000 0.492 75 R N 0.472 121.043 120.500 0.118 0.000 2.112 75 R HA -0.202 4.138 4.340 -0.000 0.000 0.242 75 R C 1.996 178.294 176.300 -0.003 0.000 1.137 75 R CA 2.350 58.485 56.100 0.058 0.000 0.944 75 R CB -0.741 29.568 30.300 0.016 0.000 0.857 75 R HN 0.171 nan 8.270 nan 0.000 0.435 76 V N 1.747 121.627 119.914 -0.056 0.000 2.407 76 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 76 V C 1.940 177.938 176.094 -0.161 0.000 1.055 76 V CA 1.965 64.201 62.300 -0.108 0.000 1.049 76 V CB -0.710 31.037 31.823 -0.127 0.000 0.662 76 V HN 0.429 nan 8.190 nan 0.000 0.455 77 N N 0.369 118.948 118.700 -0.202 0.000 2.084 77 N HA -0.088 4.652 4.740 -0.000 0.000 0.190 77 N C 1.783 177.176 175.510 -0.194 0.000 1.030 77 N CA 1.212 54.095 53.050 -0.278 0.000 0.849 77 N CB -0.500 37.734 38.487 -0.422 0.000 1.012 77 N HN 0.375 nan 8.380 nan 0.000 0.423 78 L N 0.399 121.587 121.223 -0.057 0.000 2.349 78 L HA -0.123 4.217 4.340 -0.000 0.000 0.220 78 L C 2.392 179.243 176.870 -0.033 0.000 1.130 78 L CA 0.887 55.749 54.840 0.038 0.000 0.791 78 L CB -0.019 42.112 42.059 0.121 0.000 0.918 78 L HN 0.144 nan 8.230 nan 0.000 0.444 79 R N -1.594 118.849 120.500 -0.096 0.000 2.142 79 R HA -0.018 4.322 4.340 -0.000 0.000 0.204 79 R C 2.214 178.384 176.300 -0.217 0.000 1.059 79 R CA 1.061 57.089 56.100 -0.120 0.000 1.055 79 R CB 0.101 30.345 30.300 -0.093 0.000 0.976 79 R HN 0.188 nan 8.270 nan 0.000 0.483 80 T N 1.417 115.796 114.554 -0.291 0.000 2.746 80 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 80 T C 1.752 176.021 174.700 -0.717 0.000 1.039 80 T CA 1.047 62.862 62.100 -0.474 0.000 1.142 80 T CB -0.143 68.445 68.868 -0.467 0.000 0.866 80 T HN 0.096 nan 8.240 nan 0.000 0.444 81 L N 0.344 121.232 121.223 -0.560 0.000 2.046 81 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 81 L C 2.898 179.553 176.870 -0.359 0.000 1.077 81 L CA 1.223 55.729 54.840 -0.556 0.000 0.747 81 L CB -0.364 41.275 42.059 -0.700 0.000 0.896 81 L HN 0.117 nan 8.230 nan 0.000 0.432 82 R N -0.231 120.106 120.500 -0.272 0.000 2.152 82 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 82 R C 2.145 178.381 176.300 -0.107 0.000 1.117 82 R CA 1.193 57.195 56.100 -0.163 0.000 0.981 82 R CB -0.353 29.862 30.300 -0.143 0.000 0.870 82 R HN 0.448 nan 8.270 nan 0.000 0.451 83 G N -0.180 108.501 108.800 -0.199 0.000 2.434 83 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.214 83 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.214 83 G C 0.837 175.698 174.900 -0.066 0.000 1.202 83 G CA 0.614 45.618 45.100 -0.161 0.000 0.788 83 G HN 0.255 nan 8.290 nan 0.000 0.539 84 Y N 0.230 120.444 120.300 -0.144 0.000 2.102 84 Y HA -0.161 4.389 4.550 -0.000 0.000 0.280 84 Y C 2.449 178.204 175.900 -0.242 0.000 1.178 84 Y CA 0.740 58.702 58.100 -0.230 0.000 1.146 84 Y CB -1.158 37.088 38.460 -0.356 0.000 0.968 84 Y HN 0.326 nan 8.280 nan 0.000 0.504 85 Y N -0.095 120.224 120.300 0.032 0.000 2.529 85 Y HA 0.012 4.562 4.550 -0.000 0.000 0.290 85 Y C 0.732 176.645 175.900 0.022 0.000 1.177 85 Y CA 0.144 58.256 58.100 0.019 0.000 1.305 85 Y CB -0.653 37.804 38.460 -0.004 0.000 1.047 85 Y HN 0.098 nan 8.280 nan 0.000 0.522 86 N N 1.313 120.079 118.700 0.110 0.000 2.710 86 N HA -0.249 4.491 4.740 -0.000 0.000 0.249 86 N C -0.639 174.924 175.510 0.087 0.000 1.059 86 N CA 0.773 53.866 53.050 0.072 0.000 0.720 86 N CB -0.970 37.553 38.487 0.059 0.000 0.983 86 N HN 0.505 nan 8.380 nan 0.000 0.544 87 Q N -0.411 119.446 119.800 0.095 0.000 2.259 87 Q HA 0.399 4.739 4.340 -0.000 0.000 0.246 87 Q C 0.098 176.151 176.000 0.090 0.000 0.920 87 Q CA -0.591 55.278 55.803 0.110 0.000 0.895 87 Q CB 0.838 29.646 28.738 0.117 0.000 1.220 87 Q HN 0.411 nan 8.270 nan 0.000 0.439 88 S N 1.295 117.060 115.700 0.109 0.000 2.563 88 S HA -0.059 4.411 4.470 -0.000 0.000 0.294 88 S C 0.372 175.034 174.600 0.103 0.000 1.279 88 S CA -0.213 58.040 58.200 0.088 0.000 1.069 88 S CB 0.508 63.754 63.200 0.077 0.000 0.828 88 S HN 0.624 nan 8.310 nan 0.000 0.497 89 E N 1.897 122.136 120.200 0.066 0.000 2.338 89 E HA -0.029 4.321 4.350 -0.000 0.000 0.197 89 E C 1.444 178.086 176.600 0.070 0.000 1.007 89 E CA 0.936 57.371 56.400 0.059 0.000 0.849 89 E CB -0.122 29.597 29.700 0.031 0.000 0.774 89 E HN 0.838 nan 8.360 nan 0.000 0.506 90 A N 1.200 124.057 122.820 0.062 0.000 2.462 90 A HA 0.341 4.661 4.320 -0.000 0.000 0.261 90 A C 0.769 178.376 177.584 0.039 0.000 1.323 90 A CA 0.040 52.103 52.037 0.044 0.000 0.913 90 A CB 0.015 19.030 19.000 0.026 0.000 1.028 90 A HN 0.160 nan 8.150 nan 0.000 0.511 91 G N -0.697 108.149 108.800 0.077 0.000 2.389 91 G HA2 0.439 4.399 3.960 -0.000 0.000 0.328 91 G HA3 0.439 4.399 3.960 -0.000 0.000 0.328 91 G C -0.191 174.665 174.900 -0.073 0.000 1.133 91 G CA -0.184 44.909 45.100 -0.011 0.000 0.891 91 G HN 0.161 nan 8.290 nan 0.000 0.485 92 S N 0.544 116.106 115.700 -0.230 0.000 2.545 92 S HA 0.471 4.941 4.470 -0.000 0.000 0.275 92 S C -0.423 173.883 174.600 -0.491 0.000 1.299 92 S CA -0.554 57.523 58.200 -0.206 0.000 1.048 92 S CB 0.109 63.223 63.200 -0.143 0.000 0.938 92 S HN 0.574 nan 8.310 nan 0.000 0.496 93 H N 1.525 120.552 119.070 -0.072 0.000 2.980 93 H HA 0.409 4.965 4.556 -0.000 0.000 0.367 93 H C -0.917 174.321 175.328 -0.149 0.000 1.206 93 H CA -0.613 55.331 56.048 -0.174 0.000 1.126 93 H CB 1.960 31.617 29.762 -0.174 0.000 1.838 93 H HN 0.499 nan 8.280 nan 0.000 0.552 94 T N 2.472 116.947 114.554 -0.131 0.000 2.841 94 T HA 0.318 4.668 4.350 -0.000 0.000 0.285 94 T C -0.598 174.087 174.700 -0.025 0.000 0.991 94 T CA -0.649 61.423 62.100 -0.046 0.000 0.966 94 T CB 1.406 70.243 68.868 -0.051 0.000 0.962 94 T HN 0.184 nan 8.240 nan 0.000 0.438 95 L N 3.577 124.910 121.223 0.184 0.000 2.325 95 L HA 0.560 4.900 4.340 -0.000 0.000 0.281 95 L C -0.815 176.341 176.870 0.476 0.000 1.004 95 L CA -0.206 54.849 54.840 0.359 0.000 0.823 95 L CB 1.573 43.907 42.059 0.459 0.000 1.236 95 L HN 0.621 nan 8.230 nan 0.000 0.415 96 Q N 4.008 124.098 119.800 0.483 0.000 2.333 96 Q HA 0.405 4.745 4.340 -0.000 0.000 0.267 96 Q C -1.883 174.526 176.000 0.682 0.000 1.012 96 Q CA -0.406 55.679 55.803 0.469 0.000 0.824 96 Q CB 2.395 31.295 28.738 0.269 0.000 1.290 96 Q HN 0.650 nan 8.270 nan 0.000 0.449 97 W N 5.332 126.907 121.300 0.458 0.000 2.656 97 W HA 0.606 5.266 4.660 -0.000 0.000 0.327 97 W C -1.619 175.070 176.519 0.284 0.000 1.041 97 W CA -1.110 56.462 57.345 0.378 0.000 1.229 97 W CB 1.336 31.183 29.460 0.645 0.000 1.397 97 W HN 0.579 nan 8.180 nan 0.000 0.479 98 M N 8.758 128.434 119.600 0.127 0.000 2.267 98 M HA 0.371 4.851 4.480 -0.000 0.000 0.289 98 M C -1.716 174.582 176.300 -0.003 0.000 1.043 98 M CA -0.319 54.976 55.300 -0.009 0.000 0.928 98 M CB 1.623 34.377 32.600 0.256 0.000 1.613 98 M HN 0.688 nan 8.290 nan 0.000 0.450 99 H N 1.881 120.869 119.070 -0.135 0.000 2.930 99 H HA 0.886 5.442 4.556 -0.000 0.000 0.371 99 H C -1.517 173.736 175.328 -0.124 0.000 1.169 99 H CA -0.816 55.226 56.048 -0.010 0.000 1.157 99 H CB 2.230 31.906 29.762 -0.144 0.000 1.789 99 H HN 0.885 nan 8.280 nan 0.000 0.547 100 G N 0.523 109.083 108.800 -0.400 0.000 2.732 100 G HA2 0.468 4.428 3.960 -0.000 0.000 0.296 100 G HA3 0.468 4.428 3.960 -0.000 0.000 0.296 100 G C -0.969 173.554 174.900 -0.629 0.000 1.448 100 G CA -0.422 44.291 45.100 -0.646 0.000 0.911 100 G HN 1.053 nan 8.290 nan 0.000 0.528 101 c N 0.088 118.549 118.600 -0.232 0.000 2.507 101 c HA 0.936 5.506 4.570 -0.000 0.000 0.319 101 c C -0.420 173.608 174.090 -0.102 0.000 1.208 101 c CA -1.068 55.198 56.329 -0.105 0.000 1.619 101 c CB 1.172 43.703 42.510 0.036 0.000 2.230 101 c HN 0.795 nan 8.230 nan 0.000 0.492 102 E N 1.806 121.902 120.200 -0.174 0.000 2.248 102 E HA 0.625 4.975 4.350 -0.000 0.000 0.267 102 E C -0.865 175.632 176.600 -0.171 0.000 0.877 102 E CA -0.482 55.836 56.400 -0.138 0.000 0.759 102 E CB 2.054 31.678 29.700 -0.127 0.000 1.182 102 E HN 0.644 nan 8.360 nan 0.000 0.418 103 L N 1.033 122.222 121.223 -0.056 0.000 2.416 103 L HA 0.709 5.049 4.340 -0.000 0.000 0.263 103 L C 0.776 177.631 176.870 -0.025 0.000 1.065 103 L CA -0.516 54.309 54.840 -0.025 0.000 0.798 103 L CB 1.046 43.119 42.059 0.023 0.000 1.267 103 L HN 0.667 nan 8.230 nan 0.000 0.467 104 G N -0.852 107.947 108.800 -0.000 0.000 3.247 104 G HA2 0.454 4.414 3.960 -0.000 0.000 0.226 104 G HA3 0.454 4.414 3.960 -0.000 0.000 0.226 104 G C -2.378 172.535 174.900 0.023 0.000 1.220 104 G CA -0.429 44.667 45.100 -0.007 0.000 0.875 104 G HN 0.374 nan 8.290 nan 0.000 0.606 105 P HA -0.007 nan 4.420 nan 0.000 0.215 105 P C 1.363 178.683 177.300 0.033 0.000 1.157 105 P CA 1.628 64.739 63.100 0.017 0.000 0.863 105 P CB 0.027 31.729 31.700 0.004 0.000 0.787 106 D N -0.690 119.729 120.400 0.032 0.000 2.265 106 D HA -0.200 4.440 4.640 -0.000 0.000 0.208 106 D C 1.152 177.489 176.300 0.063 0.000 0.977 106 D CA 0.994 55.019 54.000 0.040 0.000 0.871 106 D CB -0.442 40.381 40.800 0.038 0.000 0.925 106 D HN 0.140 nan 8.370 nan 0.000 0.485 107 R N -1.122 119.426 120.500 0.080 0.000 3.408 107 R HA -0.126 4.214 4.340 -0.000 0.000 0.494 107 R C -0.008 176.398 176.300 0.177 0.000 0.800 107 R CA 0.658 56.832 56.100 0.124 0.000 1.331 107 R CB -0.937 29.453 30.300 0.150 0.000 2.035 107 R HN 0.229 nan 8.270 nan 0.000 0.464 108 R N -0.167 120.416 120.500 0.138 0.000 2.608 108 R HA 0.277 4.617 4.340 -0.000 0.000 0.255 108 R C -0.080 176.317 176.300 0.162 0.000 1.086 108 R CA -0.466 55.735 56.100 0.168 0.000 1.125 108 R CB 0.254 30.634 30.300 0.134 0.000 1.193 108 R HN 0.004 nan 8.270 nan 0.000 0.553 109 F N 1.810 121.786 119.950 0.044 0.000 2.500 109 F HA -0.177 4.350 4.527 -0.000 0.000 0.409 109 F C 0.813 176.627 175.800 0.022 0.000 0.982 109 F CA 0.518 58.533 58.000 0.024 0.000 1.163 109 F CB 0.352 39.359 39.000 0.012 0.000 0.942 109 F HN 0.413 nan 8.300 nan 0.000 0.535 110 L N 6.391 127.289 121.223 -0.543 0.000 2.349 110 L HA 0.339 4.679 4.340 -0.000 0.000 0.200 110 L C 0.226 176.738 176.870 -0.596 0.000 1.064 110 L CA 0.650 55.257 54.840 -0.389 0.000 0.821 110 L CB -0.129 41.790 42.059 -0.234 0.000 1.027 110 L HN 0.756 nan 8.230 nan 0.000 0.476 111 R N -1.718 118.188 120.500 -0.990 0.000 2.728 111 R HA 0.639 4.979 4.340 -0.000 0.000 0.274 111 R C -1.009 174.905 176.300 -0.643 0.000 1.032 111 R CA -0.539 55.133 56.100 -0.713 0.000 0.866 111 R CB 0.452 30.627 30.300 -0.209 0.000 1.263 111 R HN 0.010 nan 8.270 nan 0.000 0.475 112 G N 0.150 108.926 108.800 -0.040 0.000 2.714 112 G HA2 0.767 4.727 3.960 -0.000 0.000 0.292 112 G HA3 0.767 4.727 3.960 -0.000 0.000 0.292 112 G C -1.756 173.243 174.900 0.165 0.000 1.308 112 G CA -0.753 44.421 45.100 0.123 0.000 0.964 112 G HN 0.744 nan 8.290 nan 0.000 0.484 113 Y N -2.168 118.226 120.300 0.157 0.000 2.713 113 Y HA 0.839 5.389 4.550 -0.000 0.000 0.335 113 Y C -1.143 174.869 175.900 0.186 0.000 1.222 113 Y CA -1.804 56.380 58.100 0.139 0.000 1.061 113 Y CB 1.501 40.027 38.460 0.109 0.000 1.314 113 Y HN 0.782 nan 8.280 nan 0.000 0.453 114 E N 1.141 121.681 120.200 0.567 0.000 2.478 114 E HA 0.472 4.822 4.350 -0.000 0.000 0.293 114 E C -2.184 174.690 176.600 0.458 0.000 1.011 114 E CA -0.620 56.100 56.400 0.534 0.000 0.834 114 E CB 1.828 31.815 29.700 0.478 0.000 1.226 114 E HN 0.782 nan 8.360 nan 0.000 0.419 115 Q N 2.613 122.661 119.800 0.414 0.000 2.472 115 Q HA 0.481 4.821 4.340 -0.000 0.000 0.281 115 Q C -1.381 174.807 176.000 0.312 0.000 0.997 115 Q CA -0.918 55.114 55.803 0.382 0.000 0.828 115 Q CB 1.359 30.281 28.738 0.307 0.000 1.443 115 Q HN 0.278 nan 8.270 nan 0.000 0.390 116 F N 0.409 120.671 119.950 0.520 0.000 2.497 116 F HA 0.895 5.422 4.527 -0.000 0.000 0.331 116 F C -0.028 176.026 175.800 0.424 0.000 1.060 116 F CA -0.622 57.670 58.000 0.488 0.000 0.989 116 F CB 2.297 41.527 39.000 0.383 0.000 1.245 116 F HN 0.785 nan 8.300 nan 0.000 0.486 117 A N 1.380 124.572 122.820 0.620 0.000 2.488 117 A HA 0.522 4.842 4.320 -0.000 0.000 0.295 117 A C -2.375 175.455 177.584 0.411 0.000 1.045 117 A CA -0.482 51.835 52.037 0.467 0.000 0.703 117 A CB 0.561 19.754 19.000 0.323 0.000 1.271 117 A HN 0.645 nan 8.150 nan 0.000 0.400 118 Y N 2.464 122.894 120.300 0.217 0.000 2.417 118 Y HA 0.398 4.948 4.550 -0.000 0.000 0.336 118 Y C -0.120 175.810 175.900 0.050 0.000 0.961 118 Y CA -0.451 57.686 58.100 0.063 0.000 1.215 118 Y CB 0.522 38.927 38.460 -0.091 0.000 1.120 118 Y HN 0.840 nan 8.280 nan 0.000 0.499 119 D N 4.924 125.166 120.400 -0.263 0.000 2.927 119 D HA -0.186 4.454 4.640 -0.000 0.000 0.236 119 D C 1.200 177.468 176.300 -0.053 0.000 1.163 119 D CA 1.681 55.546 54.000 -0.225 0.000 0.801 119 D CB -0.954 39.624 40.800 -0.371 0.000 0.975 119 D HN 1.150 nan 8.370 nan 0.000 0.413 120 G N 0.437 109.241 108.800 0.007 0.000 2.245 120 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.264 120 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.264 120 G C 0.405 175.349 174.900 0.073 0.000 0.985 120 G CA 0.934 46.052 45.100 0.030 0.000 0.625 120 G HN 0.635 nan 8.290 nan 0.000 0.536 121 K N 1.445 121.914 120.400 0.116 0.000 2.265 121 K HA 0.438 4.758 4.320 -0.000 0.000 0.267 121 K C -0.625 176.121 176.600 0.243 0.000 0.994 121 K CA -0.612 55.773 56.287 0.164 0.000 0.860 121 K CB 0.552 33.159 32.500 0.179 0.000 1.099 121 K HN 0.167 nan 8.250 nan 0.000 0.448 122 D N 3.455 123.984 120.400 0.216 0.000 2.533 122 D HA -0.099 4.540 4.640 -0.000 0.000 0.236 122 D C 0.178 176.683 176.300 0.342 0.000 1.137 122 D CA 0.557 54.712 54.000 0.259 0.000 0.867 122 D CB 0.356 41.269 40.800 0.189 0.000 1.170 122 D HN 0.518 nan 8.370 nan 0.000 0.474 123 Y N 1.848 122.313 120.300 0.275 0.000 2.447 123 Y HA 0.308 4.858 4.550 -0.000 0.000 0.286 123 Y C 0.038 176.079 175.900 0.235 0.000 1.153 123 Y CA -0.070 58.187 58.100 0.261 0.000 1.241 123 Y CB 0.480 39.112 38.460 0.287 0.000 1.284 123 Y HN 0.376 nan 8.280 nan 0.000 0.520 124 L N -0.235 121.199 121.223 0.352 0.000 2.350 124 L HA 0.596 4.936 4.340 -0.000 0.000 0.260 124 L C -1.320 175.825 176.870 0.458 0.000 1.015 124 L CA -0.266 54.751 54.840 0.295 0.000 0.821 124 L CB 2.632 44.876 42.059 0.307 0.000 1.370 124 L HN -0.027 nan 8.230 nan 0.000 0.416 125 T N 2.776 117.601 114.554 0.451 0.000 3.237 125 T HA 0.349 4.699 4.350 -0.000 0.000 0.319 125 T C -1.389 173.545 174.700 0.389 0.000 1.037 125 T CA -0.364 61.981 62.100 0.408 0.000 1.048 125 T CB 1.288 70.305 68.868 0.248 0.000 1.081 125 T HN 0.444 nan 8.240 nan 0.000 0.455 126 L N 4.219 125.632 121.223 0.317 0.000 2.418 126 L HA 0.378 4.718 4.340 -0.000 0.000 0.274 126 L C 0.434 177.307 176.870 0.005 0.000 1.135 126 L CA 0.087 54.886 54.840 -0.068 0.000 0.870 126 L CB -0.228 41.657 42.059 -0.290 0.000 1.154 126 L HN 0.567 nan 8.230 nan 0.000 0.462 127 N N 2.504 121.179 118.700 -0.043 0.000 2.307 127 N HA -0.051 4.689 4.740 -0.000 0.000 0.230 127 N C 0.731 176.256 175.510 0.025 0.000 1.297 127 N CA 0.228 53.283 53.050 0.009 0.000 0.884 127 N CB 0.505 38.989 38.487 -0.004 0.000 1.115 127 N HN 0.641 nan 8.380 nan 0.000 0.436 128 E N 0.253 120.483 120.200 0.050 0.000 2.171 128 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 128 E C 0.640 177.277 176.600 0.063 0.000 0.997 128 E CA 1.341 57.782 56.400 0.069 0.000 0.810 128 E CB -0.125 29.611 29.700 0.061 0.000 0.738 128 E HN 0.610 nan 8.360 nan 0.000 0.467 129 D N 0.872 121.291 120.400 0.031 0.000 2.349 129 D HA -0.081 4.559 4.640 -0.000 0.000 0.224 129 D C 0.393 176.686 176.300 -0.012 0.000 1.029 129 D CA 0.060 54.072 54.000 0.018 0.000 0.879 129 D CB -0.113 40.691 40.800 0.008 0.000 0.906 129 D HN 0.188 nan 8.370 nan 0.000 0.528 130 L N -0.395 120.808 121.223 -0.034 0.000 3.781 130 L HA -0.271 4.069 4.340 -0.000 0.000 0.426 130 L C 1.224 178.016 176.870 -0.129 0.000 1.197 130 L CA 0.392 55.178 54.840 -0.090 0.000 0.907 130 L CB -1.679 40.361 42.059 -0.030 0.000 1.812 130 L HN 0.160 nan 8.230 nan 0.000 0.956 131 R N -0.910 119.510 120.500 -0.134 0.000 2.568 131 R HA 0.181 4.521 4.340 -0.000 0.000 0.254 131 R C 0.341 176.569 176.300 -0.120 0.000 0.925 131 R CA 0.831 56.866 56.100 -0.108 0.000 1.025 131 R CB 1.098 31.365 30.300 -0.054 0.000 1.428 131 R HN 0.482 nan 8.270 nan 0.000 0.573 132 S N -0.896 114.709 115.700 -0.158 0.000 2.546 132 S HA 0.423 4.893 4.470 -0.000 0.000 0.272 132 S C -1.123 173.406 174.600 -0.120 0.000 1.140 132 S CA -0.987 57.161 58.200 -0.087 0.000 0.920 132 S CB 1.020 64.223 63.200 0.005 0.000 1.083 132 S HN 0.153 nan 8.310 nan 0.000 0.476 133 W N 1.504 122.845 121.300 0.069 0.000 2.237 133 W HA 0.570 5.230 4.660 -0.000 0.000 0.335 133 W C 0.325 176.872 176.519 0.046 0.000 1.230 133 W CA -0.165 57.228 57.345 0.080 0.000 1.253 133 W CB 1.088 30.598 29.460 0.082 0.000 1.129 133 W HN 0.595 nan 8.180 nan 0.000 0.590 134 T N 2.030 116.768 114.554 0.307 0.000 2.824 134 T HA 0.571 4.921 4.350 -0.000 0.000 0.282 134 T C -0.357 174.410 174.700 0.111 0.000 0.993 134 T CA -0.653 61.543 62.100 0.160 0.000 0.967 134 T CB 1.154 70.093 68.868 0.117 0.000 0.960 134 T HN 0.510 nan 8.240 nan 0.000 0.441 135 A N 3.276 126.108 122.820 0.020 0.000 2.409 135 A HA 0.525 4.845 4.320 -0.000 0.000 0.267 135 A C 1.110 178.659 177.584 -0.060 0.000 1.127 135 A CA -0.414 51.570 52.037 -0.087 0.000 0.795 135 A CB 0.068 18.991 19.000 -0.129 0.000 1.061 135 A HN 0.737 nan 8.150 nan 0.000 0.502 136 V N 2.315 122.179 119.914 -0.084 0.000 2.339 136 V HA -0.025 4.095 4.120 -0.000 0.000 0.234 136 V C 1.115 177.201 176.094 -0.013 0.000 1.053 136 V CA 1.384 63.680 62.300 -0.006 0.000 1.042 136 V CB -0.845 31.014 31.823 0.060 0.000 0.678 136 V HN 0.945 nan 8.190 nan 0.000 0.475 137 D N -0.120 120.273 120.400 -0.012 0.000 2.399 137 D HA -0.000 4.640 4.640 -0.000 0.000 0.241 137 D C 1.046 177.324 176.300 -0.037 0.000 1.133 137 D CA 0.655 54.681 54.000 0.043 0.000 0.890 137 D CB 1.412 42.328 40.800 0.193 0.000 1.201 137 D HN 0.140 nan 8.370 nan 0.000 0.432 138 T N 1.927 116.474 114.554 -0.011 0.000 3.139 138 T HA 0.012 4.362 4.350 -0.000 0.000 0.267 138 T C 1.114 175.755 174.700 -0.098 0.000 1.164 138 T CA 1.186 63.258 62.100 -0.046 0.000 1.075 138 T CB -0.229 68.628 68.868 -0.018 0.000 0.904 138 T HN 0.464 nan 8.240 nan 0.000 0.540 139 A N -0.683 122.064 122.820 -0.122 0.000 2.430 139 A HA 0.733 5.053 4.320 -0.000 0.000 0.243 139 A C 2.000 179.407 177.584 -0.295 0.000 1.254 139 A CA 0.537 52.431 52.037 -0.239 0.000 0.914 139 A CB -0.040 18.751 19.000 -0.349 0.000 0.998 139 A HN 0.424 nan 8.150 nan 0.000 0.515 140 A N -0.592 122.045 122.820 -0.305 0.000 2.147 140 A HA 0.050 4.370 4.320 -0.000 0.000 0.211 140 A C 1.767 179.106 177.584 -0.408 0.000 1.160 140 A CA 0.735 52.433 52.037 -0.565 0.000 0.781 140 A CB -0.297 18.148 19.000 -0.925 0.000 0.842 140 A HN 0.527 nan 8.150 nan 0.000 0.475 141 Q N -0.080 119.547 119.800 -0.288 0.000 2.217 141 Q HA -0.225 4.115 4.340 -0.000 0.000 0.209 141 Q C 1.728 177.597 176.000 -0.219 0.000 0.988 141 Q CA 1.778 57.457 55.803 -0.208 0.000 0.878 141 Q CB -0.472 28.171 28.738 -0.159 0.000 0.909 141 Q HN 0.774 nan 8.270 nan 0.000 0.424 142 I N -0.031 120.350 120.570 -0.315 0.000 2.133 142 I HA -0.265 3.905 4.170 -0.000 0.000 0.238 142 I C 2.266 178.251 176.117 -0.221 0.000 1.074 142 I CA 1.103 62.216 61.300 -0.312 0.000 1.342 142 I CB -0.318 37.339 38.000 -0.572 0.000 1.053 142 I HN 0.061 nan 8.210 nan 0.000 0.404 143 S N 0.001 115.566 115.700 -0.225 0.000 2.399 143 S HA -0.226 4.244 4.470 -0.000 0.000 0.231 143 S C 1.831 176.321 174.600 -0.183 0.000 1.022 143 S CA 1.268 59.396 58.200 -0.119 0.000 0.983 143 S CB -0.349 62.893 63.200 0.069 0.000 0.803 143 S HN 0.437 nan 8.310 nan 0.000 0.480 144 E N 1.575 121.669 120.200 -0.177 0.000 2.005 144 E HA -0.289 4.061 4.350 -0.000 0.000 0.198 144 E C 2.226 178.791 176.600 -0.058 0.000 1.010 144 E CA 1.624 57.970 56.400 -0.090 0.000 0.825 144 E CB -0.237 29.428 29.700 -0.057 0.000 0.769 144 E HN 0.748 nan 8.360 nan 0.000 0.456 145 Q N 0.203 119.964 119.800 -0.065 0.000 2.437 145 Q HA -0.112 4.228 4.340 -0.000 0.000 0.210 145 Q C 1.912 177.886 176.000 -0.043 0.000 0.972 145 Q CA 1.131 56.912 55.803 -0.037 0.000 0.903 145 Q CB -0.063 28.648 28.738 -0.045 0.000 0.967 145 Q HN 0.072 nan 8.270 nan 0.000 0.486 146 K N 0.258 120.613 120.400 -0.075 0.000 2.217 146 K HA -0.006 4.314 4.320 -0.000 0.000 0.202 146 K C 1.270 177.820 176.600 -0.084 0.000 1.051 146 K CA 1.302 57.544 56.287 -0.075 0.000 0.952 146 K CB 0.254 32.702 32.500 -0.086 0.000 0.736 146 K HN 0.232 nan 8.250 nan 0.000 0.453 147 S N 0.238 115.870 115.700 -0.115 0.000 2.502 147 S HA 0.036 4.506 4.470 -0.000 0.000 0.228 147 S C 1.350 176.004 174.600 0.090 0.000 1.061 147 S CA 0.113 58.234 58.200 -0.131 0.000 0.935 147 S CB -0.105 62.795 63.200 -0.501 0.000 0.809 147 S HN 0.289 nan 8.310 nan 0.000 0.510 148 N N 2.238 121.025 118.700 0.144 0.000 2.104 148 N HA -0.093 4.647 4.740 -0.000 0.000 0.190 148 N C 1.142 176.723 175.510 0.118 0.000 1.024 148 N CA 1.384 54.554 53.050 0.200 0.000 0.853 148 N CB -0.222 38.353 38.487 0.146 0.000 1.008 148 N HN 0.231 nan 8.380 nan 0.000 0.424 149 D N -0.335 120.103 120.400 0.064 0.000 2.149 149 D HA 0.020 4.660 4.640 -0.000 0.000 0.201 149 D C 0.497 176.825 176.300 0.047 0.000 0.972 149 D CA 0.772 54.797 54.000 0.042 0.000 0.835 149 D CB -0.152 40.658 40.800 0.016 0.000 0.966 149 D HN 0.229 nan 8.370 nan 0.000 0.476 150 A N 0.331 123.180 122.820 0.049 0.000 3.163 150 A HA 0.267 4.587 4.320 -0.000 0.000 0.283 150 A C 0.351 177.997 177.584 0.103 0.000 1.412 150 A CA -0.228 51.841 52.037 0.053 0.000 1.053 150 A CB -0.303 18.709 19.000 0.020 0.000 1.082 150 A HN -0.061 nan 8.150 nan 0.000 0.639 151 S N 1.126 116.901 115.700 0.124 0.000 3.298 151 S HA -0.140 4.330 4.470 -0.000 0.000 0.273 151 S C 1.026 175.770 174.600 0.240 0.000 0.804 151 S CA 1.031 59.324 58.200 0.155 0.000 1.369 151 S CB -0.571 62.687 63.200 0.097 0.000 0.993 151 S HN 0.755 nan 8.310 nan 0.000 0.449 152 E N 0.532 120.933 120.200 0.335 0.000 2.340 152 E HA 0.131 4.481 4.350 -0.000 0.000 0.198 152 E C 2.324 179.231 176.600 0.512 0.000 0.961 152 E CA 0.794 57.455 56.400 0.435 0.000 0.905 152 E CB -0.311 29.599 29.700 0.350 0.000 0.884 152 E HN 0.648 nan 8.360 nan 0.000 0.491 153 A N 1.685 124.791 122.820 0.476 0.000 1.917 153 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 153 A C 2.128 179.746 177.584 0.057 0.000 1.182 153 A CA 2.131 54.214 52.037 0.077 0.000 0.633 153 A CB -0.524 18.370 19.000 -0.175 0.000 0.819 153 A HN 0.195 nan 8.150 nan 0.000 0.448 154 E N -0.490 119.741 120.200 0.051 0.000 2.114 154 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 154 E C 1.870 178.436 176.600 -0.057 0.000 1.008 154 E CA 1.875 58.247 56.400 -0.046 0.000 0.810 154 E CB -0.345 29.286 29.700 -0.115 0.000 0.739 154 E HN 0.753 nan 8.360 nan 0.000 0.456 155 H N -0.725 118.409 119.070 0.107 0.000 2.462 155 H HA 0.000 4.556 4.556 -0.000 0.000 0.292 155 H C 1.866 177.283 175.328 0.148 0.000 1.049 155 H CA 1.348 57.466 56.048 0.117 0.000 1.334 155 H CB 0.338 30.174 29.762 0.122 0.000 1.404 155 H HN 0.261 nan 8.280 nan 0.000 0.544 156 Q N 0.565 120.529 119.800 0.273 0.000 2.123 156 Q HA -0.042 4.298 4.340 -0.000 0.000 0.196 156 Q C 2.342 178.432 176.000 0.150 0.000 0.958 156 Q CA 0.305 56.258 55.803 0.250 0.000 0.841 156 Q CB -0.222 28.666 28.738 0.252 0.000 0.915 156 Q HN 0.357 nan 8.270 nan 0.000 0.455 157 R N 0.613 121.143 120.500 0.050 0.000 2.154 157 R HA -0.186 4.154 4.340 -0.000 0.000 0.248 157 R C 2.001 178.285 176.300 -0.027 0.000 1.155 157 R CA 1.385 57.472 56.100 -0.022 0.000 0.979 157 R CB -0.076 30.189 30.300 -0.058 0.000 0.869 157 R HN 0.240 nan 8.270 nan 0.000 0.452 158 A N -0.134 122.706 122.820 0.032 0.000 1.841 158 A HA -0.210 4.110 4.320 -0.000 0.000 0.214 158 A C 1.975 179.610 177.584 0.085 0.000 1.195 158 A CA 1.287 53.350 52.037 0.043 0.000 0.611 158 A CB -0.955 18.093 19.000 0.080 0.000 0.835 158 A HN 0.576 nan 8.150 nan 0.000 0.443 159 Y N 0.715 121.039 120.300 0.041 0.000 2.145 159 Y HA -0.173 4.377 4.550 -0.000 0.000 0.286 159 Y C 1.959 177.884 175.900 0.041 0.000 1.145 159 Y CA 1.884 60.008 58.100 0.040 0.000 1.148 159 Y CB -0.331 38.140 38.460 0.018 0.000 0.981 159 Y HN 0.209 nan 8.280 nan 0.000 0.507 160 L N -0.069 121.148 121.223 -0.010 0.000 2.005 160 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 160 L C 2.270 179.077 176.870 -0.105 0.000 1.072 160 L CA 1.970 56.774 54.840 -0.059 0.000 0.744 160 L CB -0.625 41.498 42.059 0.107 0.000 0.895 160 L HN 0.213 nan 8.230 nan 0.000 0.433 161 E N -0.872 119.168 120.200 -0.267 0.000 2.427 161 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 161 E C 0.976 177.431 176.600 -0.242 0.000 1.028 161 E CA 0.835 56.909 56.400 -0.544 0.000 0.864 161 E CB 0.271 29.583 29.700 -0.647 0.000 0.813 161 E HN 0.467 nan 8.360 nan 0.000 0.514 162 D N -1.604 118.717 120.400 -0.132 0.000 3.165 162 D HA 0.009 4.649 4.640 -0.000 0.000 0.264 162 D C 1.637 177.935 176.300 -0.003 0.000 1.363 162 D CA 0.711 54.680 54.000 -0.050 0.000 1.166 162 D CB 0.145 40.928 40.800 -0.027 0.000 1.291 162 D HN -0.133 nan 8.370 nan 0.000 0.390 163 T N -0.234 114.306 114.554 -0.023 0.000 2.701 163 T HA -0.140 4.210 4.350 -0.000 0.000 0.263 163 T C 2.102 176.811 174.700 0.014 0.000 1.040 163 T CA 1.229 63.373 62.100 0.073 0.000 1.147 163 T CB -0.820 68.138 68.868 0.149 0.000 0.865 163 T HN 0.340 nan 8.240 nan 0.000 0.426 164 c N 1.479 119.792 118.600 -0.479 0.000 2.413 164 c HA -0.095 4.475 4.570 -0.000 0.000 0.277 164 c C 2.792 176.901 174.090 0.033 0.000 1.228 164 c CA 0.759 56.873 56.329 -0.359 0.000 1.731 164 c CB -1.319 40.804 42.510 -0.645 0.000 2.042 164 c HN 0.387 nan 8.230 nan 0.000 0.468 165 V N 0.686 120.616 119.914 0.026 0.000 2.250 165 V HA -0.302 3.818 4.120 -0.000 0.000 0.250 165 V C 2.505 178.692 176.094 0.155 0.000 1.060 165 V CA 2.683 65.056 62.300 0.122 0.000 1.030 165 V CB -0.934 30.971 31.823 0.137 0.000 0.643 165 V HN 0.677 nan 8.190 nan 0.000 0.445 166 E N -1.467 118.816 120.200 0.138 0.000 2.077 166 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 166 E C 2.033 178.626 176.600 -0.011 0.000 0.989 166 E CA 1.841 58.280 56.400 0.064 0.000 0.800 166 E CB -0.169 29.543 29.700 0.020 0.000 0.746 166 E HN 0.727 nan 8.360 nan 0.000 0.452 167 W N 0.287 121.601 121.300 0.024 0.000 2.467 167 W HA -0.048 4.612 4.660 -0.000 0.000 0.275 167 W C 2.037 178.584 176.519 0.046 0.000 1.239 167 W CA 0.065 57.384 57.345 -0.044 0.000 1.266 167 W CB -0.414 29.082 29.460 0.061 0.000 1.112 167 W HN 0.199 nan 8.180 nan 0.000 0.576 168 L N 0.054 121.474 121.223 0.328 0.000 1.990 168 L HA -0.277 4.063 4.340 -0.000 0.000 0.213 168 L C 2.174 179.057 176.870 0.023 0.000 1.072 168 L CA 2.247 57.211 54.840 0.207 0.000 0.755 168 L CB -1.341 40.758 42.059 0.068 0.000 0.889 168 L HN 0.081 nan 8.230 nan 0.000 0.432 169 H N -1.102 117.952 119.070 -0.026 0.000 2.421 169 H HA -0.116 4.440 4.556 -0.000 0.000 0.298 169 H C 2.137 177.357 175.328 -0.181 0.000 1.087 169 H CA 1.600 57.578 56.048 -0.117 0.000 1.330 169 H CB 0.150 29.839 29.762 -0.121 0.000 1.388 169 H HN 0.296 nan 8.280 nan 0.000 0.526 170 K N -0.315 119.988 120.400 -0.162 0.000 2.217 170 K HA -0.117 4.203 4.320 -0.000 0.000 0.202 170 K C 1.208 177.654 176.600 -0.257 0.000 1.051 170 K CA 0.892 56.963 56.287 -0.361 0.000 0.952 170 K CB 0.155 32.169 32.500 -0.810 0.000 0.736 170 K HN 0.327 nan 8.250 nan 0.000 0.453 171 Y N 0.711 121.009 120.300 -0.003 0.000 2.269 171 Y HA -0.037 4.513 4.550 -0.000 0.000 0.294 171 Y C 1.963 177.752 175.900 -0.185 0.000 1.120 171 Y CA 0.591 58.710 58.100 0.031 0.000 1.159 171 Y CB -0.295 38.204 38.460 0.065 0.000 1.024 171 Y HN -0.082 nan 8.280 nan 0.000 0.532 172 L N -0.273 120.907 121.223 -0.072 0.000 2.083 172 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 172 L C 2.303 179.042 176.870 -0.217 0.000 1.083 172 L CA 1.278 55.980 54.840 -0.229 0.000 0.752 172 L CB -0.352 41.551 42.059 -0.260 0.000 0.899 172 L HN 0.208 nan 8.230 nan 0.000 0.433 173 E N 0.260 120.376 120.200 -0.139 0.000 2.265 173 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 173 E C 2.010 178.538 176.600 -0.121 0.000 0.996 173 E CA 1.014 57.341 56.400 -0.121 0.000 0.832 173 E CB 0.128 29.767 29.700 -0.101 0.000 0.756 173 E HN 0.509 nan 8.360 nan 0.000 0.491 174 K N -0.829 119.506 120.400 -0.108 0.000 2.211 174 K HA 0.031 4.351 4.320 -0.000 0.000 0.201 174 K C 1.640 178.146 176.600 -0.157 0.000 1.052 174 K CA 0.839 57.111 56.287 -0.025 0.000 0.973 174 K CB 0.383 32.990 32.500 0.178 0.000 0.766 174 K HN -0.032 nan 8.250 nan 0.000 0.466 175 G N 0.772 109.230 108.800 -0.569 0.000 3.707 175 G HA2 0.020 3.980 3.960 -0.000 0.000 0.286 175 G HA3 0.020 3.980 3.960 -0.000 0.000 0.286 175 G C 0.707 175.249 174.900 -0.596 0.000 1.112 175 G CA -0.294 44.197 45.100 -1.015 0.000 0.861 175 G HN 0.045 nan 8.290 nan 0.000 0.534 176 K N 1.137 121.328 120.400 -0.348 0.000 2.015 176 K HA -0.197 4.123 4.320 -0.000 0.000 0.216 176 K C 2.302 178.788 176.600 -0.190 0.000 1.052 176 K CA 2.015 58.165 56.287 -0.228 0.000 0.937 176 K CB 0.162 32.573 32.500 -0.148 0.000 0.719 176 K HN 0.324 nan 8.250 nan 0.000 0.446 177 E N -0.444 119.653 120.200 -0.171 0.000 2.463 177 E HA -0.129 4.221 4.350 -0.000 0.000 0.201 177 E C 1.229 177.729 176.600 -0.167 0.000 1.045 177 E CA 1.650 57.969 56.400 -0.134 0.000 0.872 177 E CB -0.384 29.248 29.700 -0.113 0.000 0.797 177 E HN 0.563 nan 8.360 nan 0.000 0.538 178 T N -3.416 111.001 114.554 -0.228 0.000 3.105 178 T HA 0.190 4.540 4.350 -0.000 0.000 0.257 178 T C 1.379 175.870 174.700 -0.349 0.000 0.949 178 T CA -0.298 61.652 62.100 -0.250 0.000 0.959 178 T CB -0.369 68.361 68.868 -0.230 0.000 1.205 178 T HN -0.005 nan 8.240 nan 0.000 0.496 179 L N 1.008 121.997 121.223 -0.390 0.000 2.109 179 L HA 0.392 4.732 4.340 -0.000 0.000 0.207 179 L C 2.047 178.815 176.870 -0.170 0.000 1.086 179 L CA 1.345 55.974 54.840 -0.351 0.000 0.760 179 L CB -0.843 41.020 42.059 -0.326 0.000 0.910 179 L HN 0.275 nan 8.230 nan 0.000 0.437 180 L N -1.623 119.535 121.223 -0.108 0.000 2.612 180 L HA 0.005 4.345 4.340 -0.000 0.000 0.230 180 L C 0.176 177.056 176.870 0.017 0.000 1.140 180 L CA -0.125 54.715 54.840 0.000 0.000 0.896 180 L CB -0.255 41.797 42.059 -0.011 0.000 1.065 180 L HN 0.224 nan 8.230 nan 0.000 0.447 181 H N 0.690 119.690 119.070 -0.116 0.000 3.008 181 H HA 0.267 4.823 4.556 -0.000 0.000 0.268 181 H C -0.183 175.142 175.328 -0.005 0.000 1.323 181 H CA -0.474 55.533 56.048 -0.069 0.000 1.401 181 H CB 0.024 29.727 29.762 -0.099 0.000 1.556 181 H HN 0.037 nan 8.280 nan 0.000 0.502 182 L N 3.947 125.062 121.223 -0.180 0.000 2.513 182 L HA 0.042 4.382 4.340 -0.000 0.000 0.272 182 L C 0.495 177.298 176.870 -0.113 0.000 1.187 182 L CA 0.472 55.280 54.840 -0.052 0.000 0.895 182 L CB 0.353 42.387 42.059 -0.041 0.000 1.147 182 L HN 0.657 nan 8.230 nan 0.000 0.483 183 E N 6.134 126.424 120.200 0.150 0.000 2.158 183 E HA 0.387 4.737 4.350 -0.000 0.000 0.271 183 E C -2.447 174.312 176.600 0.265 0.000 0.911 183 E CA -1.953 54.562 56.400 0.192 0.000 0.767 183 E CB 1.491 31.374 29.700 0.306 0.000 1.120 183 E HN 0.188 nan 8.360 nan 0.000 0.405 184 P HA 0.249 nan 4.420 nan 0.000 0.282 184 P C -2.654 174.726 177.300 0.133 0.000 1.249 184 P CA -1.871 61.321 63.100 0.152 0.000 0.806 184 P CB 0.620 32.381 31.700 0.101 0.000 0.984 185 P HA 0.251 nan 4.420 nan 0.000 0.281 185 P C -0.505 176.859 177.300 0.107 0.000 1.252 185 P CA -0.270 62.880 63.100 0.084 0.000 0.778 185 P CB 0.596 32.146 31.700 -0.250 0.000 0.895 186 K N 2.096 122.607 120.400 0.184 0.000 2.262 186 K HA 0.225 4.545 4.320 -0.000 0.000 0.288 186 K C 0.352 177.100 176.600 0.246 0.000 1.090 186 K CA -0.034 56.364 56.287 0.185 0.000 0.918 186 K CB -0.198 32.411 32.500 0.182 0.000 1.139 186 K HN 0.465 nan 8.250 nan 0.000 0.462 187 T N 1.620 116.288 114.554 0.190 0.000 2.767 187 T HA 0.391 4.741 4.350 -0.000 0.000 0.284 187 T C -0.380 174.477 174.700 0.262 0.000 0.973 187 T CA -0.901 61.304 62.100 0.175 0.000 0.996 187 T CB 0.821 69.728 68.868 0.064 0.000 0.927 187 T HN 0.647 nan 8.240 nan 0.000 0.456 188 H N 0.012 119.188 119.070 0.176 0.000 3.037 188 H HA 0.594 5.150 4.556 -0.000 0.000 0.355 188 H C -1.818 173.681 175.328 0.284 0.000 1.263 188 H CA -1.102 55.052 56.048 0.176 0.000 1.129 188 H CB 0.996 30.824 29.762 0.109 0.000 1.861 188 H HN 0.502 nan 8.280 nan 0.000 0.546 189 V N 1.786 121.915 119.914 0.358 0.000 2.435 189 V HA 0.416 4.536 4.120 -0.000 0.000 0.290 189 V C 0.511 176.879 176.094 0.456 0.000 1.030 189 V CA -0.472 62.065 62.300 0.395 0.000 0.881 189 V CB 1.251 33.355 31.823 0.469 0.000 0.983 189 V HN 0.959 nan 8.190 nan 0.000 0.445 190 T N 0.510 115.249 114.554 0.309 0.000 2.823 190 T HA 0.444 4.794 4.350 -0.000 0.000 0.279 190 T C -0.537 173.975 174.700 -0.314 0.000 0.998 190 T CA -0.585 61.584 62.100 0.116 0.000 0.994 190 T CB 1.312 70.296 68.868 0.194 0.000 0.960 190 T HN 0.724 nan 8.240 nan 0.000 0.448 191 H N 2.659 121.431 119.070 -0.498 0.000 2.489 191 H HA 0.322 4.878 4.556 -0.000 0.000 0.322 191 H C -0.783 174.057 175.328 -0.813 0.000 1.091 191 H CA -0.320 55.327 56.048 -0.670 0.000 1.291 191 H CB 0.665 30.140 29.762 -0.479 0.000 1.436 191 H HN 0.711 nan 8.280 nan 0.000 0.480 192 H N 5.111 123.941 119.070 -0.401 0.000 2.934 192 H HA 0.217 4.773 4.556 -0.000 0.000 0.340 192 H C -2.658 172.509 175.328 -0.268 0.000 1.008 192 H CA -1.784 54.145 56.048 -0.199 0.000 1.317 192 H CB 2.133 31.801 29.762 -0.156 0.000 1.670 192 H HN 0.517 nan 8.280 nan 0.000 0.516 193 P HA 0.323 nan 4.420 nan 0.000 0.279 193 P C 0.426 177.716 177.300 -0.018 0.000 1.252 193 P CA -0.408 62.683 63.100 -0.015 0.000 0.811 193 P CB 2.006 33.743 31.700 0.063 0.000 1.035 194 I N -0.325 120.226 120.570 -0.032 0.000 3.518 194 I HA 0.017 4.187 4.170 -0.000 0.000 0.260 194 I C 1.521 177.635 176.117 -0.006 0.000 1.148 194 I CA 0.644 61.929 61.300 -0.025 0.000 1.440 194 I CB 0.099 38.075 38.000 -0.040 0.000 1.485 194 I HN 0.463 nan 8.210 nan 0.000 0.456 195 S N -0.599 115.102 115.700 0.001 0.000 3.848 195 S HA 0.320 4.790 4.470 -0.000 0.000 0.266 195 S C 0.120 174.717 174.600 -0.006 0.000 1.050 195 S CA -0.350 57.859 58.200 0.016 0.000 1.322 195 S CB 0.894 64.126 63.200 0.053 0.000 1.264 195 S HN 0.022 nan 8.310 nan 0.000 0.751 196 D N 0.031 120.412 120.400 -0.031 0.000 2.338 196 D HA 0.239 4.879 4.640 -0.000 0.000 0.208 196 D C 1.236 177.382 176.300 -0.257 0.000 0.997 196 D CA 0.952 54.851 54.000 -0.168 0.000 0.880 196 D CB -0.165 40.470 40.800 -0.274 0.000 0.980 196 D HN 0.641 nan 8.370 nan 0.000 0.509 197 H N -0.527 118.538 119.070 -0.008 0.000 2.648 197 H HA 0.381 4.937 4.556 -0.000 0.000 0.265 197 H C 0.056 175.367 175.328 -0.027 0.000 0.961 197 H CA 0.278 56.318 56.048 -0.013 0.000 1.185 197 H CB 0.931 30.684 29.762 -0.013 0.000 1.449 197 H HN -0.031 nan 8.280 nan 0.000 0.523 198 E N 0.076 120.311 120.200 0.059 0.000 2.340 198 E HA 0.733 5.083 4.350 -0.000 0.000 0.273 198 E C -1.199 175.365 176.600 -0.060 0.000 0.891 198 E CA -0.991 55.401 56.400 -0.013 0.000 0.757 198 E CB 2.801 32.489 29.700 -0.019 0.000 1.231 198 E HN 0.218 nan 8.360 nan 0.000 0.439 199 A N 1.145 123.889 122.820 -0.128 0.000 2.606 199 A HA 0.662 4.982 4.320 -0.000 0.000 0.293 199 A C -1.138 176.270 177.584 -0.293 0.000 1.082 199 A CA -0.737 51.177 52.037 -0.204 0.000 0.685 199 A CB 1.921 20.774 19.000 -0.245 0.000 1.284 199 A HN 0.415 nan 8.150 nan 0.000 0.408 200 T N 1.779 116.144 114.554 -0.314 0.000 2.770 200 T HA 0.564 4.914 4.350 -0.000 0.000 0.283 200 T C -0.491 173.977 174.700 -0.387 0.000 0.988 200 T CA -0.139 61.782 62.100 -0.299 0.000 0.957 200 T CB 0.528 69.295 68.868 -0.167 0.000 0.930 200 T HN 0.442 nan 8.240 nan 0.000 0.443 201 L N 3.740 124.707 121.223 -0.427 0.000 2.272 201 L HA 0.551 4.891 4.340 -0.000 0.000 0.289 201 L C 0.386 177.228 176.870 -0.046 0.000 1.032 201 L CA -0.731 53.895 54.840 -0.357 0.000 0.810 201 L CB 1.191 42.976 42.059 -0.457 0.000 1.205 201 L HN 0.492 nan 8.230 nan 0.000 0.422 202 R N 3.475 124.032 120.500 0.096 0.000 2.393 202 R HA 0.381 4.721 4.340 -0.000 0.000 0.315 202 R C -1.255 175.203 176.300 0.262 0.000 0.952 202 R CA -0.433 55.772 56.100 0.175 0.000 0.842 202 R CB 1.443 31.694 30.300 -0.083 0.000 1.163 202 R HN 0.620 nan 8.270 nan 0.000 0.450 203 c N 6.414 125.168 118.600 0.257 0.000 2.325 203 c HA 0.466 5.036 4.570 -0.000 0.000 0.347 203 c C -0.813 173.258 174.090 -0.032 0.000 1.263 203 c CA -0.493 55.873 56.329 0.061 0.000 1.806 203 c CB -0.574 41.737 42.510 -0.331 0.000 2.405 203 c HN 0.877 nan 8.230 nan 0.000 0.537 204 W N 3.975 125.215 121.300 -0.100 0.000 2.438 204 W HA 0.595 5.255 4.660 -0.000 0.000 0.324 204 W C 0.054 176.541 176.519 -0.055 0.000 1.119 204 W CA -0.252 57.034 57.345 -0.098 0.000 1.221 204 W CB 1.204 30.405 29.460 -0.431 0.000 1.253 204 W HN 0.852 nan 8.180 nan 0.000 0.555 205 A N 4.298 127.284 122.820 0.276 0.000 2.343 205 A HA 0.877 5.197 4.320 -0.000 0.000 0.316 205 A C -1.652 176.221 177.584 0.481 0.000 1.104 205 A CA -0.697 51.490 52.037 0.250 0.000 0.768 205 A CB 0.873 19.916 19.000 0.071 0.000 1.213 205 A HN 0.699 nan 8.150 nan 0.000 0.456 206 L N 1.991 123.486 121.223 0.454 0.000 2.441 206 L HA 0.601 4.941 4.340 -0.000 0.000 0.270 206 L C 0.584 177.671 176.870 0.361 0.000 0.973 206 L CA 0.003 55.091 54.840 0.413 0.000 0.842 206 L CB 2.002 44.272 42.059 0.351 0.000 1.239 206 L HN 1.390 nan 8.230 nan 0.000 0.406 207 G N 3.351 112.283 108.800 0.221 0.000 2.502 207 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.273 207 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.273 207 G C -0.806 174.229 174.900 0.226 0.000 1.021 207 G CA 0.123 45.292 45.100 0.114 0.000 1.333 207 G HN 0.541 nan 8.290 nan 0.000 0.508 208 F N -0.454 119.593 119.950 0.162 0.000 2.556 208 F HA 0.701 5.228 4.527 -0.000 0.000 0.314 208 F C 0.596 176.585 175.800 0.316 0.000 1.106 208 F CA -2.332 55.759 58.000 0.151 0.000 0.911 208 F CB 1.052 39.943 39.000 -0.182 0.000 1.190 208 F HN 0.060 nan 8.300 nan 0.000 0.448 209 Y N 2.246 122.767 120.300 0.367 0.000 2.301 209 Y HA 0.379 4.929 4.550 -0.000 0.000 0.295 209 Y C -1.749 174.311 175.900 0.267 0.000 1.119 209 Y CA 0.090 58.375 58.100 0.307 0.000 1.162 209 Y CB -0.533 38.069 38.460 0.236 0.000 1.046 209 Y HN 0.358 nan 8.280 nan 0.000 0.538 210 P HA 0.083 nan 4.420 nan 0.000 0.271 210 P C -0.193 177.106 177.300 -0.001 0.000 1.226 210 P CA 0.728 63.857 63.100 0.048 0.000 0.765 210 P CB 1.453 33.172 31.700 0.032 0.000 0.835 211 A N 3.317 125.905 122.820 -0.386 0.000 1.897 211 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 211 A C 1.085 178.527 177.584 -0.238 0.000 1.181 211 A CA 0.799 52.365 52.037 -0.786 0.000 0.620 211 A CB -0.891 17.376 19.000 -1.223 0.000 0.821 211 A HN 0.552 nan 8.150 nan 0.000 0.443 212 E N 0.115 120.230 120.200 -0.142 0.000 2.498 212 E HA 0.318 4.668 4.350 -0.000 0.000 0.252 212 E C -0.492 176.122 176.600 0.023 0.000 1.025 212 E CA 0.407 56.769 56.400 -0.064 0.000 0.938 212 E CB -0.188 29.462 29.700 -0.083 0.000 0.947 212 E HN 0.429 nan 8.360 nan 0.000 0.478 213 I N 3.075 123.655 120.570 0.017 0.000 3.191 213 I HA 0.493 4.663 4.170 -0.000 0.000 0.313 213 I C -1.209 174.874 176.117 -0.057 0.000 1.193 213 I CA -0.592 60.701 61.300 -0.012 0.000 0.968 213 I CB 2.437 40.336 38.000 -0.167 0.000 1.262 213 I HN 0.479 nan 8.210 nan 0.000 0.456 214 T N 5.086 119.592 114.554 -0.079 0.000 3.187 214 T HA 0.437 4.787 4.350 -0.000 0.000 0.328 214 T C -0.746 173.898 174.700 -0.094 0.000 0.951 214 T CA -0.339 61.716 62.100 -0.075 0.000 1.049 214 T CB 0.623 69.458 68.868 -0.055 0.000 1.015 214 T HN 0.245 nan 8.240 nan 0.000 0.461 215 L N 3.451 124.605 121.223 -0.114 0.000 2.334 215 L HA 0.728 5.068 4.340 -0.000 0.000 0.277 215 L C 0.653 177.443 176.870 -0.132 0.000 1.075 215 L CA -0.445 54.305 54.840 -0.150 0.000 0.804 215 L CB 1.284 43.233 42.059 -0.184 0.000 1.174 215 L HN 0.691 nan 8.230 nan 0.000 0.438 216 T N -2.122 112.335 114.554 -0.162 0.000 2.909 216 T HA 0.473 4.823 4.350 -0.000 0.000 0.299 216 T C -1.246 173.360 174.700 -0.155 0.000 1.073 216 T CA -0.764 61.282 62.100 -0.091 0.000 0.999 216 T CB 1.206 70.057 68.868 -0.028 0.000 1.098 216 T HN 0.409 nan 8.240 nan 0.000 0.477 217 W N 2.007 123.354 121.300 0.078 0.000 2.417 217 W HA 0.537 5.197 4.660 -0.000 0.000 0.315 217 W C -0.194 176.400 176.519 0.126 0.000 1.045 217 W CA -0.620 56.795 57.345 0.117 0.000 1.221 217 W CB 1.660 31.176 29.460 0.093 0.000 1.309 217 W HN 0.875 nan 8.180 nan 0.000 0.453 218 Q N 2.291 122.381 119.800 0.483 0.000 2.289 218 Q HA 0.337 4.677 4.340 -0.000 0.000 0.270 218 Q C -0.987 175.197 176.000 0.306 0.000 1.038 218 Q CA -1.221 54.759 55.803 0.295 0.000 0.812 218 Q CB 1.989 30.782 28.738 0.091 0.000 1.300 218 Q HN 0.595 nan 8.270 nan 0.000 0.427 219 Q N 1.860 121.785 119.800 0.208 0.000 2.261 219 Q HA 0.133 4.473 4.340 -0.000 0.000 0.252 219 Q C -0.466 175.544 176.000 0.017 0.000 0.915 219 Q CA -0.463 55.350 55.803 0.016 0.000 0.915 219 Q CB 0.769 29.383 28.738 -0.206 0.000 1.204 219 Q HN 0.732 nan 8.270 nan 0.000 0.421 220 D N 1.939 122.335 120.400 -0.007 0.000 3.570 220 D HA -0.254 4.386 4.640 -0.000 0.000 0.192 220 D C 0.545 176.860 176.300 0.025 0.000 1.244 220 D CA 1.346 55.355 54.000 0.015 0.000 0.628 220 D CB -1.307 39.480 40.800 -0.022 0.000 0.998 220 D HN 0.981 nan 8.370 nan 0.000 0.439 221 G N 2.137 110.962 108.800 0.042 0.000 2.214 221 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.200 221 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.200 221 G C 0.655 175.558 174.900 0.004 0.000 1.126 221 G CA 0.320 45.434 45.100 0.023 0.000 1.284 221 G HN 0.349 nan 8.290 nan 0.000 0.493 222 E N 1.642 121.842 120.200 -0.001 0.000 2.070 222 E HA 0.202 4.552 4.350 -0.000 0.000 0.197 222 E C 1.477 178.051 176.600 -0.043 0.000 1.004 222 E CA 2.013 58.394 56.400 -0.032 0.000 0.805 222 E CB -0.901 28.774 29.700 -0.043 0.000 0.744 222 E HN 2.550 nan 8.360 nan 0.000 0.451 223 G N 2.835 111.640 108.800 0.009 0.000 3.110 223 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.506 223 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.506 223 G C -0.588 174.336 174.900 0.041 0.000 1.077 223 G CA -0.009 45.129 45.100 0.063 0.000 0.960 223 G HN 0.415 nan 8.290 nan 0.000 0.434 224 H N 1.008 120.139 119.070 0.102 0.000 2.547 224 H HA 0.517 5.073 4.556 -0.000 0.000 0.362 224 H C 1.276 176.682 175.328 0.129 0.000 1.181 224 H CA 0.985 57.093 56.048 0.100 0.000 1.376 224 H CB 1.473 31.294 29.762 0.098 0.000 1.488 224 H HN 0.663 nan 8.280 nan 0.000 0.583 225 T N -0.308 114.373 114.554 0.211 0.000 3.374 225 T HA 0.182 4.532 4.350 -0.000 0.000 0.267 225 T C 0.222 174.993 174.700 0.119 0.000 0.996 225 T CA -0.736 61.458 62.100 0.157 0.000 0.977 225 T CB 0.200 69.133 68.868 0.109 0.000 1.149 225 T HN 0.428 nan 8.240 nan 0.000 0.517 226 Q N 1.668 121.543 119.800 0.125 0.000 2.354 226 Q HA 0.225 4.565 4.340 -0.000 0.000 0.244 226 Q C -0.028 175.968 176.000 -0.006 0.000 0.969 226 Q CA -0.054 55.783 55.803 0.057 0.000 0.885 226 Q CB 0.571 29.334 28.738 0.042 0.000 1.241 226 Q HN 0.645 nan 8.270 nan 0.000 0.461 227 D N -0.748 119.638 120.400 -0.024 0.000 2.782 227 D HA -0.205 4.435 4.640 -0.000 0.000 0.230 227 D C -0.653 175.604 176.300 -0.072 0.000 1.165 227 D CA 0.879 54.845 54.000 -0.056 0.000 0.664 227 D CB -1.537 39.208 40.800 -0.091 0.000 1.056 227 D HN 0.327 nan 8.370 nan 0.000 0.423 228 T N -0.336 114.207 114.554 -0.018 0.000 2.816 228 T HA 0.432 4.782 4.350 -0.000 0.000 0.282 228 T C 0.237 174.972 174.700 0.059 0.000 0.993 228 T CA -0.583 61.532 62.100 0.027 0.000 0.994 228 T CB 1.912 70.852 68.868 0.120 0.000 1.025 228 T HN 0.318 nan 8.240 nan 0.000 0.529 229 E N 0.084 120.359 120.200 0.126 0.000 2.343 229 E HA 0.586 4.936 4.350 -0.000 0.000 0.278 229 E C -2.039 174.644 176.600 0.138 0.000 0.910 229 E CA -0.693 55.783 56.400 0.126 0.000 0.757 229 E CB 1.773 31.573 29.700 0.166 0.000 1.218 229 E HN 0.324 nan 8.360 nan 0.000 0.435 230 L N 3.485 124.709 121.223 0.001 0.000 2.415 230 L HA 0.637 4.977 4.340 -0.000 0.000 0.256 230 L C -1.351 175.330 176.870 -0.315 0.000 1.010 230 L CA -0.739 54.021 54.840 -0.134 0.000 0.826 230 L CB 2.076 44.087 42.059 -0.080 0.000 1.405 230 L HN 0.451 nan 8.230 nan 0.000 0.410 231 V N -0.774 118.829 119.914 -0.519 0.000 3.113 231 V HA 0.625 4.745 4.120 -0.000 0.000 0.316 231 V C -0.319 175.565 176.094 -0.352 0.000 1.125 231 V CA -0.990 60.975 62.300 -0.558 0.000 1.026 231 V CB 1.650 32.857 31.823 -1.027 0.000 1.080 231 V HN 0.818 nan 8.190 nan 0.000 0.444 232 E N 1.255 121.298 120.200 -0.261 0.000 2.351 232 E HA 0.204 4.554 4.350 -0.000 0.000 0.266 232 E C -0.153 176.372 176.600 -0.126 0.000 1.031 232 E CA -0.262 56.046 56.400 -0.154 0.000 0.911 232 E CB 0.455 30.090 29.700 -0.108 0.000 0.986 232 E HN 0.860 nan 8.360 nan 0.000 0.446 233 T N 5.945 120.464 114.554 -0.057 0.000 2.750 233 T HA -0.086 4.264 4.350 -0.000 0.000 0.277 233 T C 0.220 174.977 174.700 0.095 0.000 0.996 233 T CA 0.350 62.479 62.100 0.049 0.000 1.195 233 T CB -0.334 68.590 68.868 0.093 0.000 0.963 233 T HN 0.442 nan 8.240 nan 0.000 0.516 234 R N 3.433 123.976 120.500 0.071 0.000 2.604 234 R HA 0.597 4.937 4.340 -0.000 0.000 0.287 234 R C -3.091 173.173 176.300 -0.060 0.000 0.970 234 R CA -2.561 53.550 56.100 0.020 0.000 0.946 234 R CB 0.990 31.278 30.300 -0.021 0.000 1.127 234 R HN 0.248 nan 8.270 nan 0.000 0.473 235 P HA 0.088 nan 4.420 nan 0.000 0.278 235 P C -0.048 177.061 177.300 -0.317 0.000 1.238 235 P CA -0.172 62.619 63.100 -0.516 0.000 0.794 235 P CB 1.591 33.051 31.700 -0.399 0.000 0.955 236 A N 3.133 125.736 122.820 -0.361 0.000 1.832 236 A HA 0.196 4.516 4.320 -0.000 0.000 0.214 236 A C 1.681 179.193 177.584 -0.121 0.000 1.200 236 A CA 2.405 54.337 52.037 -0.175 0.000 0.610 236 A CB -1.480 17.431 19.000 -0.148 0.000 0.842 236 A HN 0.684 nan 8.150 nan 0.000 0.444 237 G N -1.329 107.389 108.800 -0.137 0.000 2.738 237 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.195 237 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.195 237 G C 0.428 175.294 174.900 -0.057 0.000 1.001 237 G CA 1.005 46.056 45.100 -0.082 0.000 0.759 237 G HN 0.731 nan 8.290 nan 0.000 0.494 238 D N -0.304 120.065 120.400 -0.052 0.000 2.417 238 D HA 0.441 5.081 4.640 -0.000 0.000 0.207 238 D C 1.568 177.876 176.300 0.012 0.000 1.075 238 D CA 0.828 54.821 54.000 -0.011 0.000 0.851 238 D CB 0.165 40.970 40.800 0.008 0.000 0.976 238 D HN 1.547 nan 8.370 nan 0.000 0.505 239 G N -0.200 108.578 108.800 -0.036 0.000 2.186 239 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.130 239 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.130 239 G C 0.209 175.154 174.900 0.074 0.000 1.031 239 G CA -0.011 45.104 45.100 0.026 0.000 0.697 239 G HN 0.616 nan 8.290 nan 0.000 0.494 240 T N -1.851 112.635 114.554 -0.114 0.000 2.768 240 T HA 0.877 5.227 4.350 -0.000 0.000 0.268 240 T C -0.526 173.844 174.700 -0.549 0.000 0.969 240 T CA -1.002 61.034 62.100 -0.106 0.000 1.008 240 T CB 2.120 70.982 68.868 -0.009 0.000 1.371 240 T HN 0.405 nan 8.240 nan 0.000 0.587 241 F N -0.108 119.514 119.950 -0.546 0.000 2.599 241 F HA 0.594 5.121 4.527 -0.000 0.000 0.311 241 F C -0.051 175.207 175.800 -0.903 0.000 1.076 241 F CA -0.856 56.684 58.000 -0.766 0.000 0.937 241 F CB 2.627 41.046 39.000 -0.968 0.000 1.282 241 F HN 0.511 nan 8.300 nan 0.000 0.460 242 Q N 1.498 121.195 119.800 -0.172 0.000 2.433 242 Q HA 0.690 5.030 4.340 -0.000 0.000 0.279 242 Q C -1.422 174.725 176.000 0.244 0.000 1.105 242 Q CA -1.324 54.565 55.803 0.143 0.000 0.815 242 Q CB 3.662 32.504 28.738 0.172 0.000 1.403 242 Q HN 0.512 nan 8.270 nan 0.000 0.435 243 K N 1.482 122.035 120.400 0.255 0.000 2.583 243 K HA 0.295 4.615 4.320 -0.000 0.000 0.260 243 K C -2.042 174.520 176.600 -0.063 0.000 0.931 243 K CA -0.509 55.787 56.287 0.016 0.000 0.849 243 K CB 1.476 34.029 32.500 0.089 0.000 1.347 243 K HN 0.748 nan 8.250 nan 0.000 0.425 244 W N 1.666 122.797 121.300 -0.283 0.000 2.864 244 W HA 0.838 5.498 4.660 -0.000 0.000 0.343 244 W C -1.575 174.787 176.519 -0.262 0.000 1.109 244 W CA -1.139 55.937 57.345 -0.449 0.000 1.192 244 W CB 1.484 30.342 29.460 -1.003 0.000 1.426 244 W HN 0.636 nan 8.180 nan 0.000 0.529 245 A N 1.636 124.602 122.820 0.244 0.000 2.343 245 A HA 0.836 5.156 4.320 -0.000 0.000 0.308 245 A C -1.090 176.854 177.584 0.600 0.000 1.092 245 A CA -0.570 51.637 52.037 0.284 0.000 0.751 245 A CB 1.156 20.144 19.000 -0.021 0.000 1.203 245 A HN 1.086 nan 8.150 nan 0.000 0.452 246 A N 1.049 124.251 122.820 0.636 0.000 2.386 246 A HA 0.934 5.254 4.320 -0.000 0.000 0.308 246 A C -0.906 176.756 177.584 0.129 0.000 1.128 246 A CA -0.667 51.621 52.037 0.420 0.000 0.789 246 A CB 1.748 20.880 19.000 0.221 0.000 1.325 246 A HN 2.159 nan 8.150 nan 0.000 0.437 247 V N 0.734 120.486 119.914 -0.270 0.000 3.000 247 V HA 0.463 4.583 4.120 -0.000 0.000 0.300 247 V C -1.316 174.489 176.094 -0.482 0.000 1.251 247 V CA -0.480 61.515 62.300 -0.507 0.000 0.972 247 V CB 2.147 33.319 31.823 -1.084 0.000 1.065 247 V HN 0.889 nan 8.190 nan 0.000 0.431 248 V N 6.794 126.485 119.914 -0.373 0.000 2.427 248 V HA 0.444 4.564 4.120 -0.000 0.000 0.268 248 V C -0.019 175.820 176.094 -0.425 0.000 1.046 248 V CA -0.025 62.082 62.300 -0.321 0.000 0.970 248 V CB 1.211 32.914 31.823 -0.200 0.000 1.001 248 V HN 0.620 nan 8.190 nan 0.000 0.476 249 V N 7.557 127.222 119.914 -0.415 0.000 2.604 249 V HA 0.391 4.511 4.120 -0.000 0.000 0.305 249 V C -2.396 173.583 176.094 -0.192 0.000 1.043 249 V CA -2.255 59.782 62.300 -0.438 0.000 0.888 249 V CB 2.326 33.832 31.823 -0.528 0.000 0.995 249 V HN 0.690 nan 8.190 nan 0.000 0.429 250 P HA 0.061 nan 4.420 nan 0.000 0.256 250 P C -0.001 177.310 177.300 0.018 0.000 1.189 250 P CA 0.375 63.479 63.100 0.006 0.000 0.808 250 P CB 0.114 31.850 31.700 0.061 0.000 0.793 251 S N 2.904 118.609 115.700 0.007 0.000 2.593 251 S HA 0.252 4.722 4.470 -0.000 0.000 0.300 251 S C 1.590 176.211 174.600 0.035 0.000 1.267 251 S CA 1.293 59.502 58.200 0.015 0.000 1.065 251 S CB -0.255 62.943 63.200 -0.002 0.000 0.807 251 S HN 0.849 nan 8.310 nan 0.000 0.499 252 G N 3.477 112.310 108.800 0.055 0.000 2.659 252 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.202 252 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.202 252 G C -0.275 174.675 174.900 0.084 0.000 1.186 252 G CA -0.402 44.734 45.100 0.059 0.000 0.783 252 G HN 0.621 nan 8.290 nan 0.000 0.521 253 E N 1.064 121.316 120.200 0.088 0.000 2.546 253 E HA 0.461 4.811 4.350 -0.000 0.000 0.227 253 E C 0.121 176.805 176.600 0.141 0.000 1.009 253 E CA -0.320 56.142 56.400 0.103 0.000 0.813 253 E CB 1.265 31.009 29.700 0.073 0.000 1.269 253 E HN 0.417 nan 8.360 nan 0.000 0.432 254 E N 0.718 121.015 120.200 0.162 0.000 2.318 254 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 254 E C 1.542 178.286 176.600 0.241 0.000 0.998 254 E CA 0.479 56.984 56.400 0.176 0.000 0.859 254 E CB 0.292 30.038 29.700 0.077 0.000 0.812 254 E HN 0.273 nan 8.360 nan 0.000 0.492 255 Q N 0.376 120.313 119.800 0.229 0.000 2.234 255 Q HA -0.104 4.236 4.340 -0.000 0.000 0.206 255 Q C 1.783 177.866 176.000 0.139 0.000 0.980 255 Q CA 0.759 56.688 55.803 0.210 0.000 0.869 255 Q CB -0.063 28.774 28.738 0.165 0.000 0.912 255 Q HN 0.205 nan 8.270 nan 0.000 0.436 256 R N -0.069 120.469 120.500 0.063 0.000 2.170 256 R HA -0.116 4.224 4.340 -0.000 0.000 0.242 256 R C 0.167 176.314 176.300 -0.255 0.000 1.145 256 R CA 0.825 56.848 56.100 -0.129 0.000 0.984 256 R CB -0.195 29.949 30.300 -0.259 0.000 0.869 256 R HN 0.277 nan 8.270 nan 0.000 0.455 257 Y N 0.049 120.403 120.300 0.090 0.000 2.341 257 Y HA 0.196 4.746 4.550 -0.000 0.000 0.337 257 Y C 0.555 176.635 175.900 0.301 0.000 1.014 257 Y CA -0.659 57.519 58.100 0.130 0.000 1.111 257 Y CB 1.763 40.184 38.460 -0.065 0.000 1.194 257 Y HN -0.121 nan 8.280 nan 0.000 0.462 258 T N -0.638 114.238 114.554 0.536 0.000 2.893 258 T HA 0.531 4.881 4.350 -0.000 0.000 0.291 258 T C -0.934 174.082 174.700 0.526 0.000 1.028 258 T CA -0.859 61.536 62.100 0.492 0.000 0.995 258 T CB 1.426 70.488 68.868 0.323 0.000 1.051 258 T HN 0.742 nan 8.240 nan 0.000 0.470 259 c N 2.587 121.304 118.600 0.196 0.000 2.355 259 c HA 0.786 5.356 4.570 -0.000 0.000 0.332 259 c C -0.939 173.051 174.090 -0.166 0.000 1.255 259 c CA -0.210 55.979 56.329 -0.234 0.000 1.792 259 c CB -0.644 41.490 42.510 -0.627 0.000 2.300 259 c HN 1.052 nan 8.230 nan 0.000 0.515 260 H N 2.128 121.075 119.070 -0.205 0.000 2.600 260 H HA 0.615 5.171 4.556 -0.000 0.000 0.357 260 H C -0.716 174.516 175.328 -0.160 0.000 1.106 260 H CA -0.319 55.654 56.048 -0.125 0.000 1.193 260 H CB 1.845 31.567 29.762 -0.068 0.000 1.594 260 H HN 0.480 nan 8.280 nan 0.000 0.526 261 V N 3.388 123.272 119.914 -0.049 0.000 2.378 261 V HA 0.243 4.363 4.120 -0.000 0.000 0.288 261 V C -0.315 175.755 176.094 -0.040 0.000 1.016 261 V CA -0.807 61.441 62.300 -0.088 0.000 0.840 261 V CB 1.427 33.174 31.823 -0.127 0.000 0.994 261 V HN 0.666 nan 8.190 nan 0.000 0.431 262 Q N 4.618 124.393 119.800 -0.042 0.000 2.430 262 Q HA 0.397 4.737 4.340 -0.000 0.000 0.245 262 Q C -0.911 175.091 176.000 0.003 0.000 1.021 262 Q CA -0.034 55.758 55.803 -0.017 0.000 0.867 262 Q CB 1.027 29.750 28.738 -0.024 0.000 1.210 262 Q HN 0.860 nan 8.270 nan 0.000 0.487 263 H N 1.274 120.274 119.070 -0.116 0.000 2.747 263 H HA 0.149 4.705 4.556 -0.000 0.000 0.371 263 H C 0.232 175.514 175.328 -0.076 0.000 1.161 263 H CA -0.264 55.706 56.048 -0.130 0.000 1.167 263 H CB 2.034 31.689 29.762 -0.178 0.000 1.732 263 H HN 0.655 nan 8.280 nan 0.000 0.544 264 E N 2.031 121.827 120.200 -0.673 0.000 2.072 264 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 264 E C 1.749 178.172 176.600 -0.295 0.000 0.982 264 E CA 1.163 57.311 56.400 -0.420 0.000 0.803 264 E CB -0.260 29.206 29.700 -0.390 0.000 0.755 264 E HN 0.853 nan 8.360 nan 0.000 0.453 265 G N 1.068 109.655 108.800 -0.355 0.000 2.422 265 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.218 265 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.218 265 G C 0.746 175.673 174.900 0.046 0.000 1.140 265 G CA 0.077 45.161 45.100 -0.025 0.000 0.775 265 G HN 0.098 nan 8.290 nan 0.000 0.545 266 L N 1.061 122.344 121.223 0.101 0.000 2.456 266 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 266 L C -0.969 175.910 176.870 0.015 0.000 1.189 266 L CA -1.364 53.514 54.840 0.064 0.000 0.846 266 L CB 1.262 43.365 42.059 0.074 0.000 1.111 266 L HN 0.018 nan 8.230 nan 0.000 0.475 267 P HA -0.074 nan 4.420 nan 0.000 0.217 267 P C -0.460 176.841 177.300 0.003 0.000 1.154 267 P CA 0.707 63.807 63.100 0.001 0.000 0.841 267 P CB 0.169 31.871 31.700 0.003 0.000 0.788 268 E N 0.422 120.627 120.200 0.008 0.000 2.166 268 E HA 0.410 4.760 4.350 -0.000 0.000 0.275 268 E C -2.626 173.980 176.600 0.010 0.000 0.941 268 E CA -2.928 53.478 56.400 0.009 0.000 0.784 268 E CB 0.756 30.460 29.700 0.007 0.000 1.115 268 E HN -0.058 nan 8.360 nan 0.000 0.399 269 P HA 0.006 nan 4.420 nan 0.000 0.267 269 P C -0.539 176.762 177.300 0.002 0.000 1.328 269 P CA -0.212 62.903 63.100 0.024 0.000 0.990 269 P CB 0.227 31.961 31.700 0.057 0.000 1.168 270 V N 3.366 123.259 119.914 -0.035 0.000 2.740 270 V HA 0.086 4.206 4.120 -0.000 0.000 0.303 270 V C 0.935 176.918 176.094 -0.186 0.000 1.054 270 V CA 0.207 62.462 62.300 -0.075 0.000 1.106 270 V CB 0.124 31.915 31.823 -0.053 0.000 0.957 270 V HN 0.401 nan 8.190 nan 0.000 0.486 271 T N 5.934 120.354 114.554 -0.223 0.000 2.875 271 T HA 0.672 5.022 4.350 -0.000 0.000 0.284 271 T C -0.363 174.229 174.700 -0.180 0.000 0.995 271 T CA -0.359 61.515 62.100 -0.377 0.000 1.060 271 T CB 1.041 69.729 68.868 -0.301 0.000 0.967 271 T HN 0.432 nan 8.240 nan 0.000 0.476 272 L N 2.403 123.535 121.223 -0.153 0.000 2.386 272 L HA 0.564 4.904 4.340 -0.000 0.000 0.271 272 L C 0.724 177.658 176.870 0.107 0.000 0.993 272 L CA -0.785 54.052 54.840 -0.006 0.000 0.819 272 L CB 2.488 44.545 42.059 -0.004 0.000 1.294 272 L HN 0.520 nan 8.230 nan 0.000 0.414 273 R N 1.499 122.099 120.500 0.168 0.000 2.194 273 R HA 0.173 4.513 4.340 -0.000 0.000 0.194 273 R C -0.873 175.669 176.300 0.403 0.000 0.985 273 R CA 0.217 56.457 56.100 0.234 0.000 1.104 273 R CB 0.250 30.636 30.300 0.142 0.000 1.092 273 R HN 0.595 nan 8.270 nan 0.000 0.555 274 W N 0.000 121.375 121.300 0.125 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 274 W CA 0.000 57.420 57.345 0.125 0.000 1.226 274 W CB 0.000 29.563 29.460 0.171 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535