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 3l5y_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPAT LSLSPGERAT LScRASKSIS KYLAWYQQKP GQAPRLLIYS DATA SEQUENCE GSTLQSGIPA RFSGSGSGTD FTLTISSLEP EDFAVYYcQQ HDYPYTFGQG DATA SEQUENCE TKLEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.589 176.600 -0.018 0.000 1.382 1 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 1 E CB 0.000 29.682 29.700 -0.029 0.000 0.812 2 I N 2.135 122.693 120.570 -0.019 0.000 2.993 2 I HA -0.047 4.121 4.170 -0.003 0.000 0.301 2 I C 0.324 176.434 176.117 -0.012 0.000 1.229 2 I CA 0.435 61.730 61.300 -0.009 0.000 1.435 2 I CB 0.119 38.115 38.000 -0.008 0.000 1.328 2 I HN 0.173 nan 8.210 nan 0.000 0.584 3 V N 6.708 126.626 119.914 0.005 0.000 2.709 3 V HA 0.400 4.518 4.120 -0.003 0.000 0.308 3 V C -0.212 175.896 176.094 0.024 0.000 1.062 3 V CA -0.678 61.629 62.300 0.012 0.000 0.901 3 V CB 1.938 33.772 31.823 0.019 0.000 1.003 3 V HN 0.430 nan 8.190 nan 0.000 0.425 4 L N 3.897 125.134 121.223 0.023 0.000 2.262 4 L HA 0.549 4.887 4.340 -0.003 0.000 0.288 4 L C -0.182 176.720 176.870 0.054 0.000 1.035 4 L CA -0.119 54.738 54.840 0.027 0.000 0.820 4 L CB 1.547 43.600 42.059 -0.010 0.000 1.204 4 L HN 0.685 nan 8.230 nan 0.000 0.424 5 T N 2.127 116.720 114.554 0.065 0.000 2.788 5 T HA 0.340 4.689 4.350 -0.003 0.000 0.296 5 T C -0.229 174.527 174.700 0.094 0.000 1.009 5 T CA -0.710 61.435 62.100 0.076 0.000 0.949 5 T CB 1.232 70.140 68.868 0.066 0.000 0.946 5 T HN 0.434 nan 8.240 nan 0.000 0.453 6 Q N 1.830 121.692 119.800 0.104 0.000 2.256 6 Q HA 0.609 4.947 4.340 -0.003 0.000 0.254 6 Q C -0.481 175.589 176.000 0.116 0.000 0.916 6 Q CA -0.521 55.360 55.803 0.131 0.000 0.932 6 Q CB 1.653 30.479 28.738 0.147 0.000 1.207 6 Q HN 0.539 nan 8.270 nan 0.000 0.426 7 S N 2.735 118.508 115.700 0.122 0.000 2.571 7 S HA 0.589 5.057 4.470 -0.003 0.000 0.284 7 S C -2.533 172.123 174.600 0.093 0.000 1.128 7 S CA -1.334 56.923 58.200 0.094 0.000 0.970 7 S CB 1.420 64.667 63.200 0.078 0.000 1.039 7 S HN 0.388 nan 8.310 nan 0.000 0.485 8 P HA 0.374 nan 4.420 nan 0.000 0.278 8 P C 0.275 177.621 177.300 0.077 0.000 1.258 8 P CA -0.462 62.679 63.100 0.069 0.000 0.811 8 P CB 0.837 32.572 31.700 0.058 0.000 1.063 9 A N 1.159 124.020 122.820 0.068 0.000 1.972 9 A HA 0.032 4.350 4.320 -0.003 0.000 0.219 9 A C 0.749 178.376 177.584 0.072 0.000 1.169 9 A CA 1.526 53.603 52.037 0.067 0.000 0.635 9 A CB -1.034 17.999 19.000 0.056 0.000 0.810 9 A HN 0.673 nan 8.150 nan 0.000 0.446 10 T N -1.805 112.793 114.554 0.073 0.000 2.900 10 T HA 0.592 4.940 4.350 -0.003 0.000 0.303 10 T C -1.308 173.447 174.700 0.091 0.000 1.142 10 T CA -0.452 61.700 62.100 0.086 0.000 1.007 10 T CB 1.786 70.697 68.868 0.072 0.000 1.156 10 T HN 0.226 nan 8.240 nan 0.000 0.490 11 L N 1.263 122.557 121.223 0.118 0.000 2.470 11 L HA 0.672 5.011 4.340 -0.003 0.000 0.268 11 L C -0.981 175.986 176.870 0.161 0.000 0.964 11 L CA -0.194 54.716 54.840 0.117 0.000 0.839 11 L CB 2.421 44.538 42.059 0.097 0.000 1.276 11 L HN 0.731 nan 8.230 nan 0.000 0.403 12 S N 5.581 121.367 115.700 0.144 0.000 2.520 12 S HA 0.782 5.251 4.470 -0.003 0.000 0.324 12 S C -0.720 173.971 174.600 0.151 0.000 1.069 12 S CA -0.385 57.918 58.200 0.170 0.000 1.121 12 S CB 0.261 63.562 63.200 0.168 0.000 0.971 12 S HN 0.447 nan 8.310 nan 0.000 0.463 13 L N 1.703 123.045 121.223 0.198 0.000 2.376 13 L HA 0.612 4.950 4.340 -0.003 0.000 0.258 13 L C -0.151 176.830 176.870 0.185 0.000 1.013 13 L CA -0.794 54.152 54.840 0.177 0.000 0.822 13 L CB 2.359 44.520 42.059 0.171 0.000 1.388 13 L HN 0.407 nan 8.230 nan 0.000 0.413 14 S N 0.593 116.363 115.700 0.117 0.000 2.617 14 S HA 0.513 4.981 4.470 -0.003 0.000 0.283 14 S C -2.519 172.186 174.600 0.176 0.000 1.189 14 S CA -1.253 56.992 58.200 0.074 0.000 1.036 14 S CB 1.356 64.561 63.200 0.009 0.000 1.014 14 S HN 0.322 nan 8.310 nan 0.000 0.522 15 P HA 0.112 nan 4.420 nan 0.000 0.267 15 P C 1.091 178.433 177.300 0.069 0.000 1.195 15 P CA 1.363 64.567 63.100 0.172 0.000 0.773 15 P CB 0.092 31.866 31.700 0.124 0.000 0.837 16 G N 0.595 109.416 108.800 0.035 0.000 2.363 16 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.238 16 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.238 16 G C 0.219 175.110 174.900 -0.015 0.000 1.062 16 G CA -0.130 44.970 45.100 0.001 0.000 0.629 16 G HN 0.571 nan 8.290 nan 0.000 0.514 17 E N 0.607 120.806 120.200 -0.001 0.000 2.374 17 E HA 0.426 4.774 4.350 -0.003 0.000 0.260 17 E C 0.453 177.016 176.600 -0.062 0.000 1.101 17 E CA -0.688 55.702 56.400 -0.017 0.000 0.907 17 E CB 0.780 30.488 29.700 0.014 0.000 1.014 17 E HN 0.341 nan 8.360 nan 0.000 0.427 18 R N 0.967 121.424 120.500 -0.072 0.000 2.254 18 R HA 0.425 4.763 4.340 -0.003 0.000 0.318 18 R C -1.240 174.988 176.300 -0.120 0.000 1.031 18 R CA -0.254 55.779 56.100 -0.112 0.000 0.905 18 R CB 0.910 31.152 30.300 -0.097 0.000 1.050 18 R HN 0.463 nan 8.270 nan 0.000 0.456 19 A N 3.131 125.842 122.820 -0.181 0.000 2.324 19 A HA 0.531 4.849 4.320 -0.003 0.000 0.330 19 A C -0.845 176.617 177.584 -0.203 0.000 1.165 19 A CA -0.468 51.457 52.037 -0.186 0.000 0.813 19 A CB 1.734 20.580 19.000 -0.257 0.000 1.197 19 A HN 0.692 nan 8.150 nan 0.000 0.484 20 T N 2.926 117.387 114.554 -0.154 0.000 2.965 20 T HA 0.514 4.862 4.350 -0.003 0.000 0.306 20 T C -0.981 173.654 174.700 -0.108 0.000 0.991 20 T CA -0.147 61.868 62.100 -0.142 0.000 1.001 20 T CB 0.331 69.147 68.868 -0.088 0.000 0.984 20 T HN 0.393 nan 8.240 nan 0.000 0.446 21 L N 2.149 123.284 121.223 -0.147 0.000 2.334 21 L HA 0.809 5.147 4.340 -0.003 0.000 0.273 21 L C 0.427 177.357 176.870 0.101 0.000 1.013 21 L CA -0.518 54.303 54.840 -0.031 0.000 0.816 21 L CB 1.900 43.925 42.059 -0.057 0.000 1.278 21 L HN 0.543 nan 8.230 nan 0.000 0.431 22 S N 0.548 116.378 115.700 0.216 0.000 2.568 22 S HA 0.795 5.263 4.470 -0.003 0.000 0.302 22 S C -1.169 173.656 174.600 0.375 0.000 1.082 22 S CA -0.475 57.895 58.200 0.283 0.000 1.009 22 S CB 1.305 64.603 63.200 0.162 0.000 1.069 22 S HN 0.800 nan 8.310 nan 0.000 0.500 23 c N 4.407 123.236 118.600 0.383 0.000 2.686 23 c HA 0.748 5.316 4.570 -0.003 0.000 0.318 23 c C -1.320 172.930 174.090 0.266 0.000 1.160 23 c CA -0.503 55.969 56.329 0.238 0.000 1.396 23 c CB 0.750 43.267 42.510 0.012 0.000 1.924 23 c HN 1.032 nan 8.230 nan 0.000 0.471 24 R N 3.809 124.416 120.500 0.179 0.000 2.500 24 R HA 0.608 4.946 4.340 -0.003 0.000 0.299 24 R C -0.421 175.959 176.300 0.133 0.000 1.038 24 R CA -0.205 55.997 56.100 0.169 0.000 0.903 24 R CB 1.837 32.204 30.300 0.111 0.000 1.177 24 R HN 0.907 nan 8.270 nan 0.000 0.455 25 A N 1.314 124.236 122.820 0.171 0.000 2.340 25 A HA 0.212 4.530 4.320 -0.003 0.000 0.268 25 A C 0.738 178.371 177.584 0.081 0.000 1.100 25 A CA -0.410 51.697 52.037 0.117 0.000 0.803 25 A CB 0.578 19.671 19.000 0.155 0.000 1.043 25 A HN 0.743 nan 8.150 nan 0.000 0.488 26 S N 1.041 116.773 115.700 0.054 0.000 2.994 26 S HA 0.457 4.925 4.470 -0.003 0.000 0.247 26 S C -0.095 174.527 174.600 0.037 0.000 1.323 26 S CA -0.223 58.001 58.200 0.040 0.000 1.246 26 S CB -0.771 62.446 63.200 0.029 0.000 0.994 26 S HN 0.717 nan 8.310 nan 0.000 0.484 27 K N -0.314 120.114 120.400 0.048 0.000 3.189 27 K HA 0.030 4.348 4.320 -0.003 0.000 0.368 27 K C -1.097 175.543 176.600 0.067 0.000 1.185 27 K CA -0.189 56.125 56.287 0.045 0.000 0.941 27 K CB 0.448 32.970 32.500 0.036 0.000 1.325 27 K HN 0.167 nan 8.250 nan 0.000 0.411 28 S N 1.894 117.631 115.700 0.061 0.000 2.537 28 S HA 0.208 4.676 4.470 -0.003 0.000 0.286 28 S C 0.877 175.545 174.600 0.114 0.000 1.299 28 S CA -0.148 58.102 58.200 0.082 0.000 1.067 28 S CB -0.047 63.188 63.200 0.059 0.000 0.864 28 S HN 0.426 nan 8.310 nan 0.000 0.494 29 I N 2.494 123.170 120.570 0.175 0.000 4.050 29 I HA 0.418 4.586 4.170 -0.003 0.000 0.327 29 I C 0.518 176.776 176.117 0.234 0.000 1.473 29 I CA -0.483 60.925 61.300 0.180 0.000 1.124 29 I CB -0.198 37.875 38.000 0.123 0.000 1.129 29 I HN 0.656 nan 8.210 nan 0.000 0.428 30 S N 3.002 118.825 115.700 0.205 0.000 3.251 30 S HA -0.307 4.162 4.470 -0.003 0.000 0.633 30 S C 0.899 175.535 174.600 0.060 0.000 2.788 30 S CA 1.598 59.865 58.200 0.112 0.000 3.086 30 S CB -0.664 62.629 63.200 0.155 0.000 0.327 30 S HN 0.877 nan 8.310 nan 0.000 1.718 31 K N 0.738 120.940 120.400 -0.330 0.000 2.630 31 K HA 0.140 4.458 4.320 -0.003 0.000 0.204 31 K C 0.010 176.281 176.600 -0.549 0.000 1.024 31 K CA 0.793 56.874 56.287 -0.343 0.000 1.157 31 K CB -0.510 31.742 32.500 -0.414 0.000 0.899 31 K HN 0.530 nan 8.250 nan 0.000 0.501 32 Y N 1.172 121.402 120.300 -0.117 0.000 2.793 32 Y HA 0.303 4.851 4.550 -0.004 0.000 0.374 32 Y C -0.735 174.729 175.900 -0.727 0.000 1.135 32 Y CA -1.290 56.499 58.100 -0.517 0.000 1.451 32 Y CB 0.604 38.860 38.460 -0.340 0.000 1.541 32 Y HN 0.103 nan 8.280 nan 0.000 0.546 33 L N 1.615 122.491 121.223 -0.578 0.000 2.362 33 L HA 0.904 5.242 4.340 -0.003 0.000 0.275 33 L C -0.488 176.242 176.870 -0.235 0.000 0.998 33 L CA -0.589 53.907 54.840 -0.573 0.000 0.820 33 L CB 1.305 42.687 42.059 -1.129 0.000 1.270 33 L HN 0.297 nan 8.230 nan 0.000 0.415 34 A N 3.499 126.258 122.820 -0.102 0.000 2.311 34 A HA 0.815 5.133 4.320 -0.003 0.000 0.334 34 A C -1.903 175.534 177.584 -0.245 0.000 1.139 34 A CA -0.421 51.616 52.037 -0.001 0.000 0.830 34 A CB 0.680 19.720 19.000 0.066 0.000 1.234 34 A HN 0.712 nan 8.150 nan 0.000 0.483 35 W N -0.028 121.154 121.300 -0.197 0.000 2.739 35 W HA 0.639 5.296 4.660 -0.003 0.000 0.331 35 W C -1.293 175.064 176.519 -0.269 0.000 1.049 35 W CA 0.031 57.322 57.345 -0.089 0.000 1.234 35 W CB 1.361 30.845 29.460 0.041 0.000 1.404 35 W HN 0.601 nan 8.180 nan 0.000 0.477 36 Y N 1.121 121.679 120.300 0.429 0.000 2.524 36 Y HA 0.452 5.002 4.550 0.000 0.000 0.344 36 Y C 0.088 176.123 175.900 0.226 0.000 1.012 36 Y CA -1.366 56.912 58.100 0.296 0.000 1.068 36 Y CB 2.046 40.675 38.460 0.282 0.000 1.249 36 Y HN 0.349 nan 8.280 nan 0.000 0.468 37 Q N 2.300 122.202 119.800 0.171 0.000 2.309 37 Q HA 0.472 4.811 4.340 -0.003 0.000 0.264 37 Q C -1.571 174.388 176.000 -0.069 0.000 1.008 37 Q CA -0.939 54.728 55.803 -0.227 0.000 0.853 37 Q CB 2.060 30.571 28.738 -0.378 0.000 1.314 37 Q HN 0.787 nan 8.270 nan 0.000 0.448 38 Q N 2.974 122.700 119.800 -0.124 0.000 2.274 38 Q HA 0.397 4.735 4.340 -0.003 0.000 0.268 38 Q C -1.619 174.371 176.000 -0.017 0.000 1.015 38 Q CA -0.574 55.231 55.803 0.004 0.000 0.775 38 Q CB 1.681 30.508 28.738 0.147 0.000 1.256 38 Q HN 0.573 nan 8.270 nan 0.000 0.442 39 K N 3.357 123.760 120.400 0.005 0.000 2.139 39 K HA 0.558 4.876 4.320 -0.003 0.000 0.243 39 K C -2.512 174.108 176.600 0.033 0.000 0.983 39 K CA -2.115 54.186 56.287 0.023 0.000 0.890 39 K CB 1.077 33.593 32.500 0.027 0.000 1.090 39 K HN 0.430 nan 8.250 nan 0.000 0.445 40 P HA 0.066 nan 4.420 nan 0.000 0.276 40 P C 0.012 177.327 177.300 0.026 0.000 1.243 40 P CA 0.259 63.382 63.100 0.038 0.000 0.768 40 P CB 0.604 32.330 31.700 0.043 0.000 0.856 41 G N 1.687 110.499 108.800 0.020 0.000 2.198 41 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.257 41 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.257 41 G C -0.239 174.664 174.900 0.005 0.000 1.042 41 G CA -0.240 44.866 45.100 0.009 0.000 0.791 41 G HN 0.591 nan 8.290 nan 0.000 0.502 42 Q N -1.111 118.692 119.800 0.005 0.000 2.345 42 Q HA 0.690 5.029 4.340 -0.003 0.000 0.275 42 Q C 0.268 176.264 176.000 -0.007 0.000 1.063 42 Q CA -0.379 55.424 55.803 0.001 0.000 0.819 42 Q CB 2.040 30.783 28.738 0.008 0.000 1.356 42 Q HN 1.015 nan 8.270 nan 0.000 0.418 43 A N 2.783 125.593 122.820 -0.017 0.000 2.555 43 A HA 0.314 4.633 4.320 -0.003 0.000 0.233 43 A C -2.159 175.418 177.584 -0.011 0.000 1.060 43 A CA -0.572 51.446 52.037 -0.032 0.000 0.759 43 A CB -0.587 18.394 19.000 -0.032 0.000 0.995 43 A HN 0.389 nan 8.150 nan 0.000 0.506 44 P HA 0.220 nan 4.420 nan 0.000 0.269 44 P C -0.330 177.038 177.300 0.114 0.000 1.217 44 P CA 0.096 63.224 63.100 0.046 0.000 0.783 44 P CB 0.382 32.053 31.700 -0.048 0.000 0.898 45 R N 1.514 122.123 120.500 0.182 0.000 2.480 45 R HA 0.445 4.783 4.340 -0.003 0.000 0.306 45 R C -0.841 175.613 176.300 0.257 0.000 0.958 45 R CA -1.050 55.146 56.100 0.160 0.000 0.861 45 R CB 0.579 30.910 30.300 0.052 0.000 1.171 45 R HN 0.361 nan 8.270 nan 0.000 0.445 46 L N 5.454 126.826 121.223 0.249 0.000 2.410 46 L HA 0.186 4.524 4.340 -0.003 0.000 0.273 46 L C -0.312 176.536 176.870 -0.037 0.000 1.144 46 L CA 0.521 55.373 54.840 0.020 0.000 0.863 46 L CB 0.663 42.737 42.059 0.025 0.000 1.140 46 L HN 0.840 nan 8.230 nan 0.000 0.463 47 L N 4.791 125.962 121.223 -0.087 0.000 2.347 47 L HA 0.330 4.668 4.340 -0.003 0.000 0.196 47 L C -0.034 176.812 176.870 -0.041 0.000 1.072 47 L CA 0.167 54.939 54.840 -0.113 0.000 0.817 47 L CB 0.135 42.108 42.059 -0.142 0.000 1.029 47 L HN 0.487 nan 8.230 nan 0.000 0.478 48 I N -1.076 119.513 120.570 0.031 0.000 2.647 48 I HA 0.294 4.462 4.170 -0.003 0.000 0.295 48 I C -0.933 175.280 176.117 0.159 0.000 1.078 48 I CA -0.738 60.599 61.300 0.063 0.000 1.048 48 I CB 1.991 40.060 38.000 0.116 0.000 1.239 48 I HN -0.021 nan 8.210 nan 0.000 0.421 49 Y N 1.679 122.033 120.300 0.090 0.000 2.633 49 Y HA 0.711 5.259 4.550 -0.003 0.000 0.339 49 Y C 0.491 176.509 175.900 0.198 0.000 1.045 49 Y CA -2.118 56.086 58.100 0.174 0.000 1.098 49 Y CB 0.918 39.468 38.460 0.149 0.000 1.296 49 Y HN 0.467 nan 8.280 nan 0.000 0.494 50 S N 1.235 117.188 115.700 0.421 0.000 3.484 50 S HA -0.031 4.437 4.470 -0.003 0.000 0.384 50 S C 1.169 175.762 174.600 -0.011 0.000 0.932 50 S CA 1.348 59.654 58.200 0.178 0.000 1.293 50 S CB -1.712 61.722 63.200 0.389 0.000 0.919 50 S HN 2.167 nan 8.310 nan 0.000 0.540 51 G N 0.542 109.331 108.800 -0.018 0.000 4.148 51 G HA2 -0.418 3.540 3.960 -0.003 0.000 0.221 51 G HA3 -0.418 3.540 3.960 -0.003 0.000 0.221 51 G C 0.743 175.705 174.900 0.104 0.000 1.373 51 G CA 0.945 46.094 45.100 0.080 0.000 0.940 51 G HN 1.928 nan 8.290 nan 0.000 0.610 52 S N -1.377 114.322 115.700 -0.002 0.000 2.800 52 S HA 0.339 4.807 4.470 -0.003 0.000 0.266 52 S C 0.283 174.800 174.600 -0.137 0.000 1.029 52 S CA 1.025 59.200 58.200 -0.042 0.000 1.302 52 S CB 0.573 63.757 63.200 -0.026 0.000 1.212 52 S HN 0.927 nan 8.310 nan 0.000 0.683 53 T N 3.898 118.281 114.554 -0.285 0.000 2.769 53 T HA 0.363 4.711 4.350 -0.003 0.000 0.293 53 T C -0.263 174.155 174.700 -0.470 0.000 0.931 53 T CA -0.123 61.703 62.100 -0.458 0.000 1.139 53 T CB 0.474 68.836 68.868 -0.842 0.000 0.881 53 T HN 0.304 nan 8.240 nan 0.000 0.532 54 L N 4.305 125.399 121.223 -0.215 0.000 2.361 54 L HA 0.278 4.616 4.340 -0.003 0.000 0.278 54 L C 0.457 177.311 176.870 -0.026 0.000 1.113 54 L CA -0.294 54.488 54.840 -0.097 0.000 0.849 54 L CB 0.788 42.830 42.059 -0.029 0.000 1.155 54 L HN 0.558 nan 8.230 nan 0.000 0.452 55 Q N 2.881 122.708 119.800 0.045 0.000 2.395 55 Q HA 0.134 4.472 4.340 -0.003 0.000 0.271 55 Q C -0.237 175.806 176.000 0.071 0.000 1.026 55 Q CA 0.448 56.335 55.803 0.140 0.000 0.900 55 Q CB 0.728 29.543 28.738 0.128 0.000 1.266 55 Q HN 0.793 nan 8.270 nan 0.000 0.430 56 S N 2.260 118.010 115.700 0.084 0.000 2.549 56 S HA 0.388 4.856 4.470 -0.003 0.000 0.286 56 S C 0.978 175.599 174.600 0.035 0.000 1.314 56 S CA 0.344 58.576 58.200 0.054 0.000 1.062 56 S CB 0.419 63.651 63.200 0.053 0.000 0.865 56 S HN 1.024 nan 8.310 nan 0.000 0.498 57 G N 1.753 110.571 108.800 0.029 0.000 2.217 57 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.246 57 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.246 57 G C 0.032 174.941 174.900 0.016 0.000 0.990 57 G CA -0.337 44.777 45.100 0.023 0.000 0.627 57 G HN 0.570 nan 8.290 nan 0.000 0.522 58 I N 3.185 123.758 120.570 0.005 0.000 2.342 58 I HA 0.346 4.514 4.170 -0.003 0.000 0.291 58 I C -1.464 174.688 176.117 0.057 0.000 1.010 58 I CA -3.107 58.177 61.300 -0.027 0.000 1.308 58 I CB 0.576 38.510 38.000 -0.110 0.000 1.400 58 I HN -0.020 nan 8.210 nan 0.000 0.488 59 P HA 0.153 nan 4.420 nan 0.000 0.274 59 P C 0.428 177.859 177.300 0.218 0.000 1.231 59 P CA -0.368 62.836 63.100 0.173 0.000 0.790 59 P CB 0.970 32.785 31.700 0.191 0.000 0.951 60 A N 3.610 126.497 122.820 0.111 0.000 2.076 60 A HA -0.212 4.106 4.320 -0.003 0.000 0.220 60 A C 2.033 179.641 177.584 0.041 0.000 1.160 60 A CA 1.307 53.387 52.037 0.072 0.000 0.653 60 A CB -0.961 18.056 19.000 0.029 0.000 0.801 60 A HN 0.688 nan 8.150 nan 0.000 0.455 61 R N -1.639 118.858 120.500 -0.005 0.000 2.249 61 R HA -0.058 4.280 4.340 -0.003 0.000 0.230 61 R C -0.325 175.804 176.300 -0.285 0.000 1.121 61 R CA 0.588 56.585 56.100 -0.171 0.000 0.997 61 R CB -0.665 29.474 30.300 -0.269 0.000 0.867 61 R HN 0.380 nan 8.270 nan 0.000 0.465 62 F N 0.702 120.600 119.950 -0.086 0.000 2.371 62 F HA 0.409 4.935 4.527 -0.003 0.000 0.329 62 F C 0.672 176.397 175.800 -0.125 0.000 1.107 62 F CA 0.066 57.995 58.000 -0.118 0.000 1.137 62 F CB 1.685 40.632 39.000 -0.088 0.000 1.214 62 F HN -0.040 nan 8.300 nan 0.000 0.536 63 S N -0.006 115.709 115.700 0.025 0.000 2.633 63 S HA 0.723 5.191 4.470 -0.003 0.000 0.271 63 S C -0.825 173.690 174.600 -0.141 0.000 1.112 63 S CA -0.285 57.887 58.200 -0.047 0.000 0.828 63 S CB 1.221 64.384 63.200 -0.061 0.000 1.086 63 S HN 1.074 nan 8.310 nan 0.000 0.461 64 G N 0.630 109.358 108.800 -0.120 0.000 2.727 64 G HA2 0.825 4.783 3.960 -0.003 0.000 0.289 64 G HA3 0.825 4.783 3.960 -0.003 0.000 0.289 64 G C -0.718 174.180 174.900 -0.004 0.000 1.418 64 G CA 0.195 45.220 45.100 -0.126 0.000 0.818 64 G HN 1.582 nan 8.290 nan 0.000 0.486 65 S N -2.227 113.518 115.700 0.074 0.000 3.003 65 S HA 0.925 5.393 4.470 -0.003 0.000 0.313 65 S C 0.135 174.843 174.600 0.179 0.000 1.230 65 S CA 0.305 58.563 58.200 0.097 0.000 0.977 65 S CB 1.120 64.326 63.200 0.010 0.000 1.340 65 S HN 2.753 nan 8.310 nan 0.000 0.608 66 G N -0.104 108.702 108.800 0.010 0.000 2.629 66 G HA2 0.448 4.407 3.960 -0.003 0.000 0.686 66 G HA3 0.448 4.407 3.960 -0.003 0.000 0.686 66 G C -0.539 174.190 174.900 -0.285 0.000 1.232 66 G CA -0.013 44.936 45.100 -0.252 0.000 0.803 66 G HN 2.234 nan 8.290 nan 0.000 0.638 67 S N -0.208 115.192 115.700 -0.499 0.000 2.565 67 S HA 1.035 5.503 4.470 -0.003 0.000 0.269 67 S C 0.880 175.250 174.600 -0.384 0.000 1.153 67 S CA 0.678 58.683 58.200 -0.324 0.000 0.835 67 S CB 1.553 64.682 63.200 -0.118 0.000 1.122 67 S HN 3.127 nan 8.310 nan 0.000 0.462 68 G N 1.618 110.329 108.800 -0.149 0.000 2.972 68 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.265 68 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.265 68 G C 0.832 175.695 174.900 -0.062 0.000 1.506 68 G CA 1.174 46.223 45.100 -0.084 0.000 1.016 68 G HN 2.086 nan 8.290 nan 0.000 0.563 69 T N -2.083 112.380 114.554 -0.152 0.000 2.990 69 T HA 0.453 4.801 4.350 -0.003 0.000 0.249 69 T C 0.217 174.849 174.700 -0.114 0.000 1.039 69 T CA 1.290 63.365 62.100 -0.042 0.000 1.036 69 T CB 0.709 69.575 68.868 -0.004 0.000 0.994 69 T HN 0.387 nan 8.240 nan 0.000 0.489 70 D N 1.005 121.163 120.400 -0.404 0.000 2.453 70 D HA 0.590 5.228 4.640 -0.003 0.000 0.238 70 D C -1.281 174.761 176.300 -0.429 0.000 1.088 70 D CA -0.478 53.363 54.000 -0.266 0.000 0.854 70 D CB 0.750 41.467 40.800 -0.139 0.000 1.076 70 D HN 0.215 nan 8.370 nan 0.000 0.533 71 F N 0.439 120.457 119.950 0.113 0.000 2.541 71 F HA 0.662 5.187 4.527 -0.002 0.000 0.331 71 F C 0.742 176.699 175.800 0.262 0.000 1.057 71 F CA -0.669 57.448 58.000 0.195 0.000 0.975 71 F CB 2.029 41.186 39.000 0.261 0.000 1.246 71 F HN -0.081 nan 8.300 nan 0.000 0.484 72 T N 2.425 117.233 114.554 0.423 0.000 2.971 72 T HA 0.453 4.801 4.350 -0.003 0.000 0.304 72 T C -1.544 173.039 174.700 -0.194 0.000 1.038 72 T CA -0.476 61.710 62.100 0.143 0.000 1.007 72 T CB 1.758 70.637 68.868 0.019 0.000 1.055 72 T HN 0.399 nan 8.240 nan 0.000 0.451 73 L N 3.960 124.718 121.223 -0.776 0.000 2.307 73 L HA 0.768 5.106 4.340 -0.003 0.000 0.282 73 L C 0.310 176.862 176.870 -0.530 0.000 1.051 73 L CA 0.136 54.364 54.840 -1.020 0.000 0.804 73 L CB 1.255 42.276 42.059 -1.730 0.000 1.197 73 L HN 0.867 nan 8.230 nan 0.000 0.431 74 T N 2.480 116.807 114.554 -0.378 0.000 2.924 74 T HA 0.760 5.108 4.350 -0.003 0.000 0.291 74 T C -0.391 174.095 174.700 -0.357 0.000 1.045 74 T CA -0.655 61.261 62.100 -0.305 0.000 1.015 74 T CB 1.321 70.061 68.868 -0.214 0.000 1.103 74 T HN 0.425 nan 8.240 nan 0.000 0.496 75 I N 2.444 122.778 120.570 -0.392 0.000 2.447 75 I HA 0.259 4.428 4.170 -0.003 0.000 0.287 75 I C 1.470 177.373 176.117 -0.358 0.000 1.023 75 I CA -0.904 60.078 61.300 -0.530 0.000 1.083 75 I CB 2.372 39.952 38.000 -0.700 0.000 1.245 75 I HN 0.959 nan 8.210 nan 0.000 0.434 76 S N 3.220 118.734 115.700 -0.310 0.000 2.383 76 S HA -0.091 4.377 4.470 -0.003 0.000 0.229 76 S C 0.868 175.364 174.600 -0.174 0.000 1.030 76 S CA 1.118 59.199 58.200 -0.199 0.000 1.002 76 S CB 0.027 63.135 63.200 -0.154 0.000 0.829 76 S HN 0.640 nan 8.310 nan 0.000 0.467 77 S N 0.127 115.705 115.700 -0.204 0.000 2.382 77 S HA 0.426 4.894 4.470 -0.003 0.000 0.228 77 S C -0.634 173.865 174.600 -0.169 0.000 0.996 77 S CA -0.857 57.255 58.200 -0.146 0.000 1.094 77 S CB -0.159 62.982 63.200 -0.098 0.000 1.209 77 S HN 0.449 nan 8.310 nan 0.000 0.420 78 L N 3.536 124.655 121.223 -0.173 0.000 2.499 78 L HA 0.343 4.681 4.340 -0.003 0.000 0.281 78 L C 0.793 177.628 176.870 -0.057 0.000 1.234 78 L CA 0.335 55.055 54.840 -0.201 0.000 0.839 78 L CB 0.283 42.211 42.059 -0.219 0.000 1.104 78 L HN 0.584 nan 8.230 nan 0.000 0.500 79 E N 1.891 122.067 120.200 -0.040 0.000 2.369 79 E HA 0.260 4.608 4.350 -0.003 0.000 0.270 79 E C -1.847 174.910 176.600 0.262 0.000 0.909 79 E CA -1.717 54.737 56.400 0.091 0.000 0.775 79 E CB 1.960 31.688 29.700 0.046 0.000 1.270 79 E HN 0.242 nan 8.360 nan 0.000 0.445 80 P HA -0.240 nan 4.420 nan 0.000 0.218 80 P C 0.813 178.368 177.300 0.426 0.000 1.152 80 P CA 1.660 64.959 63.100 0.333 0.000 0.857 80 P CB 0.241 32.022 31.700 0.136 0.000 0.787 81 E N -0.987 119.365 120.200 0.253 0.000 2.437 81 E HA -0.019 4.329 4.350 -0.003 0.000 0.189 81 E C 0.179 176.892 176.600 0.187 0.000 1.054 81 E CA 0.245 56.764 56.400 0.199 0.000 0.874 81 E CB -0.444 29.334 29.700 0.131 0.000 1.011 81 E HN 0.184 nan 8.360 nan 0.000 0.474 82 D N 0.472 120.945 120.400 0.123 0.000 2.363 82 D HA 0.129 4.768 4.640 -0.003 0.000 0.214 82 D C -0.660 175.599 176.300 -0.069 0.000 1.093 82 D CA -0.023 53.996 54.000 0.033 0.000 0.837 82 D CB -0.104 40.610 40.800 -0.142 0.000 0.948 82 D HN 0.128 nan 8.370 nan 0.000 0.507 83 F N 1.151 121.214 119.950 0.189 0.000 2.405 83 F HA 0.584 5.109 4.527 -0.005 0.000 0.355 83 F C 0.812 176.698 175.800 0.144 0.000 1.121 83 F CA -0.462 57.647 58.000 0.183 0.000 1.112 83 F CB 1.349 40.415 39.000 0.111 0.000 1.126 83 F HN -0.158 nan 8.300 nan 0.000 0.481 84 A N 1.413 124.412 122.820 0.298 0.000 2.375 84 A HA 0.632 4.950 4.320 -0.003 0.000 0.299 84 A C -1.891 175.727 177.584 0.056 0.000 1.044 84 A CA -0.862 51.234 52.037 0.097 0.000 0.585 84 A CB 0.173 19.132 19.000 -0.069 0.000 1.438 84 A HN 0.315 nan 8.150 nan 0.000 0.574 85 V N 0.422 120.285 119.914 -0.086 0.000 2.481 85 V HA 0.551 4.670 4.120 -0.003 0.000 0.286 85 V C -1.168 174.748 176.094 -0.296 0.000 1.042 85 V CA -0.092 62.142 62.300 -0.110 0.000 0.928 85 V CB 0.923 32.658 31.823 -0.147 0.000 0.986 85 V HN 0.648 nan 8.190 nan 0.000 0.462 86 Y N 3.547 123.787 120.300 -0.100 0.000 2.328 86 Y HA 0.611 5.161 4.550 -0.001 0.000 0.336 86 Y C -0.460 175.436 175.900 -0.007 0.000 0.960 86 Y CA -0.586 57.564 58.100 0.083 0.000 1.134 86 Y CB 1.456 40.055 38.460 0.232 0.000 1.166 86 Y HN 0.528 nan 8.280 nan 0.000 0.464 87 Y N 1.953 122.517 120.300 0.440 0.000 2.409 87 Y HA 0.572 5.119 4.550 -0.005 0.000 0.339 87 Y C 0.204 176.234 175.900 0.217 0.000 1.033 87 Y CA -1.171 57.128 58.100 0.332 0.000 1.094 87 Y CB 1.389 40.054 38.460 0.341 0.000 1.210 87 Y HN 0.695 nan 8.280 nan 0.000 0.456 88 c N 1.681 120.297 118.600 0.026 0.000 2.454 88 c HA 0.759 5.327 4.570 -0.003 0.000 0.336 88 c C -0.734 173.203 174.090 -0.254 0.000 1.189 88 c CA -0.731 55.275 56.329 -0.538 0.000 1.877 88 c CB 1.338 43.145 42.510 -1.172 0.000 2.348 88 c HN 0.870 nan 8.230 nan 0.000 0.508 89 Q N 1.908 121.500 119.800 -0.346 0.000 2.285 89 Q HA 0.375 4.713 4.340 -0.003 0.000 0.269 89 Q C -1.013 174.833 176.000 -0.257 0.000 1.030 89 Q CA 0.010 55.581 55.803 -0.385 0.000 0.788 89 Q CB 2.073 30.530 28.738 -0.469 0.000 1.266 89 Q HN 0.995 nan 8.270 nan 0.000 0.438 90 Q N 2.935 122.604 119.800 -0.218 0.000 2.340 90 Q HA 0.195 4.533 4.340 -0.003 0.000 0.249 90 Q C 0.042 176.109 176.000 0.111 0.000 0.957 90 Q CA -0.031 55.717 55.803 -0.092 0.000 0.882 90 Q CB 1.112 29.796 28.738 -0.090 0.000 1.235 90 Q HN 0.716 nan 8.270 nan 0.000 0.439 91 H N 0.583 119.665 119.070 0.019 0.000 2.403 91 H HA 0.002 4.556 4.556 -0.003 0.000 0.298 91 H C -0.163 175.309 175.328 0.240 0.000 1.059 91 H CA 0.088 56.194 56.048 0.096 0.000 1.363 91 H CB 0.601 30.403 29.762 0.067 0.000 1.410 91 H HN 0.704 nan 8.280 nan 0.000 0.528 92 D N 0.743 121.302 120.400 0.265 0.000 2.399 92 D HA -0.094 4.544 4.640 -0.003 0.000 0.241 92 D C -0.095 176.165 176.300 -0.066 0.000 1.133 92 D CA 0.208 54.305 54.000 0.161 0.000 0.890 92 D CB 0.691 41.534 40.800 0.071 0.000 1.201 92 D HN 0.191 nan 8.370 nan 0.000 0.432 93 Y N 2.703 122.798 120.300 -0.341 0.000 2.702 93 Y HA 0.044 4.592 4.550 -0.002 0.000 0.336 93 Y C -1.845 173.779 175.900 -0.461 0.000 1.235 93 Y CA -0.827 56.768 58.100 -0.841 0.000 1.492 93 Y CB 0.315 38.527 38.460 -0.413 0.000 1.308 93 Y HN 0.234 nan 8.280 nan 0.000 0.589 94 P HA 0.087 nan 4.420 nan 0.000 0.278 94 P C -1.639 175.134 177.300 -0.878 0.000 1.266 94 P CA -0.150 62.085 63.100 -1.442 0.000 0.807 94 P CB 0.611 31.673 31.700 -1.064 0.000 1.094 95 Y N -0.739 119.437 120.300 -0.206 0.000 2.812 95 Y HA 0.169 4.716 4.550 -0.005 0.000 0.354 95 Y C 0.827 176.593 175.900 -0.225 0.000 1.276 95 Y CA -0.552 57.443 58.100 -0.175 0.000 1.639 95 Y CB -0.990 37.393 38.460 -0.129 0.000 1.741 95 Y HN 0.112 nan 8.280 nan 0.000 0.479 96 T N 1.019 115.498 114.554 -0.124 0.000 2.908 96 T HA 0.067 4.416 4.350 -0.003 0.000 0.301 96 T C -0.264 174.355 174.700 -0.136 0.000 1.019 96 T CA -0.011 62.054 62.100 -0.058 0.000 1.152 96 T CB 0.182 69.013 68.868 -0.062 0.000 0.966 96 T HN 0.138 nan 8.240 nan 0.000 0.540 97 F N 1.203 121.135 119.950 -0.030 0.000 2.397 97 F HA 0.571 5.100 4.527 0.004 0.000 0.331 97 F C 1.280 177.090 175.800 0.017 0.000 1.090 97 F CA -0.695 57.295 58.000 -0.017 0.000 1.065 97 F CB 0.833 39.781 39.000 -0.087 0.000 1.184 97 F HN 0.757 nan 8.300 nan 0.000 0.499 98 G N 0.736 109.663 108.800 0.213 0.000 2.588 98 G HA2 0.130 4.088 3.960 -0.003 0.000 0.278 98 G HA3 0.130 4.088 3.960 -0.003 0.000 0.278 98 G C 0.382 175.467 174.900 0.309 0.000 1.307 98 G CA -0.388 44.823 45.100 0.186 0.000 1.016 98 G HN 0.541 nan 8.290 nan 0.000 0.503 99 Q N -0.334 119.605 119.800 0.232 0.000 2.472 99 Q HA 0.178 4.516 4.340 -0.003 0.000 0.208 99 Q C 1.273 177.432 176.000 0.264 0.000 0.958 99 Q CA 0.835 56.783 55.803 0.241 0.000 0.932 99 Q CB 0.013 28.837 28.738 0.145 0.000 1.007 99 Q HN 1.144 nan 8.270 nan 0.000 0.508 100 G N 0.443 109.329 108.800 0.143 0.000 2.721 100 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.686 100 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.686 100 G C -0.715 174.145 174.900 -0.068 0.000 1.236 100 G CA -0.382 44.530 45.100 -0.312 0.000 0.786 100 G HN 0.059 nan 8.290 nan 0.000 0.616 101 T N 1.505 116.040 114.554 -0.031 0.000 2.879 101 T HA 0.514 4.862 4.350 -0.003 0.000 0.290 101 T C 0.127 174.897 174.700 0.116 0.000 0.993 101 T CA -0.602 61.549 62.100 0.085 0.000 0.975 101 T CB 1.606 70.566 68.868 0.153 0.000 0.981 101 T HN 0.734 nan 8.240 nan 0.000 0.439 102 K N 3.524 123.989 120.400 0.108 0.000 2.284 102 K HA 0.415 4.733 4.320 -0.003 0.000 0.287 102 K C -0.526 176.193 176.600 0.198 0.000 1.081 102 K CA -0.731 55.643 56.287 0.146 0.000 0.910 102 K CB 0.225 32.797 32.500 0.120 0.000 1.088 102 K HN 0.267 nan 8.250 nan 0.000 0.478 103 L N 4.370 125.757 121.223 0.275 0.000 2.281 103 L HA 0.315 4.653 4.340 -0.003 0.000 0.285 103 L C -0.556 176.571 176.870 0.428 0.000 1.074 103 L CA 0.438 55.468 54.840 0.316 0.000 0.817 103 L CB 0.802 43.045 42.059 0.306 0.000 1.168 103 L HN 0.775 nan 8.230 nan 0.000 0.434 104 E N 4.983 125.427 120.200 0.407 0.000 2.266 104 E HA 0.341 4.689 4.350 -0.003 0.000 0.268 104 E C -1.035 175.653 176.600 0.146 0.000 0.879 104 E CA -0.827 55.755 56.400 0.304 0.000 0.762 104 E CB 1.619 31.483 29.700 0.273 0.000 1.199 104 E HN 0.625 nan 8.360 nan 0.000 0.422 105 I N 3.935 124.333 120.570 -0.288 0.000 2.505 105 I HA 0.064 4.232 4.170 -0.003 0.000 0.287 105 I C 0.918 176.897 176.117 -0.231 0.000 1.104 105 I CA 0.162 61.103 61.300 -0.598 0.000 1.387 105 I CB 0.382 37.867 38.000 -0.859 0.000 1.404 105 I HN 0.276 nan 8.210 nan 0.000 0.528 106 K N 6.804 127.131 120.400 -0.121 0.000 2.295 106 K HA 0.363 4.681 4.320 -0.003 0.000 0.270 106 K C -0.285 176.118 176.600 -0.329 0.000 1.011 106 K CA -0.222 56.008 56.287 -0.096 0.000 0.953 106 K CB 0.812 33.329 32.500 0.028 0.000 0.956 106 K HN 0.663 nan 8.250 nan 0.000 0.477 107 R N -0.700 119.483 120.500 -0.528 0.000 2.741 107 R HA 0.184 4.522 4.340 -0.003 0.000 0.274 107 R C -1.227 174.900 176.300 -0.289 0.000 1.029 107 R CA -0.894 54.938 56.100 -0.447 0.000 0.880 107 R CB -0.178 29.796 30.300 -0.544 0.000 1.264 107 R HN 0.538 nan 8.270 nan 0.000 0.465 108 T N -0.745 113.722 114.554 -0.145 0.000 2.940 108 T HA 0.249 4.597 4.350 -0.003 0.000 0.309 108 T C 0.549 175.294 174.700 0.076 0.000 1.056 108 T CA -0.746 61.346 62.100 -0.014 0.000 1.137 108 T CB 0.719 69.581 68.868 -0.009 0.000 0.976 108 T HN 0.404 nan 8.240 nan 0.000 0.547 109 V N 2.710 122.723 119.914 0.165 0.000 2.539 109 V HA 0.358 4.476 4.120 -0.003 0.000 0.300 109 V C 0.765 176.995 176.094 0.226 0.000 1.019 109 V CA 0.592 63.048 62.300 0.261 0.000 1.160 109 V CB -0.636 31.304 31.823 0.196 0.000 0.901 109 V HN 1.229 nan 8.190 nan 0.000 0.481 110 A N 5.619 128.622 122.820 0.305 0.000 2.343 110 A HA 0.850 5.168 4.320 -0.003 0.000 0.308 110 A C 0.021 177.712 177.584 0.177 0.000 1.092 110 A CA -0.184 51.977 52.037 0.207 0.000 0.751 110 A CB 1.393 20.488 19.000 0.159 0.000 1.203 110 A HN 1.268 nan 8.150 nan 0.000 0.452 111 A N 4.240 127.102 122.820 0.070 0.000 2.371 111 A HA 0.701 5.020 4.320 -0.003 0.000 0.257 111 A C -2.078 175.433 177.584 -0.121 0.000 1.089 111 A CA -1.224 50.754 52.037 -0.099 0.000 0.794 111 A CB -0.320 18.664 19.000 -0.028 0.000 1.029 111 A HN 0.633 nan 8.150 nan 0.000 0.488 112 P HA 0.195 nan 4.420 nan 0.000 0.273 112 P C -0.520 176.695 177.300 -0.142 0.000 1.250 112 P CA -0.221 62.776 63.100 -0.171 0.000 0.793 112 P CB 0.671 32.062 31.700 -0.515 0.000 1.011 113 S N -0.100 115.546 115.700 -0.090 0.000 2.437 113 S HA 0.367 4.835 4.470 -0.003 0.000 0.305 113 S C -0.045 174.287 174.600 -0.447 0.000 1.109 113 S CA -0.643 57.406 58.200 -0.252 0.000 1.099 113 S CB 0.684 63.804 63.200 -0.133 0.000 1.004 113 S HN 0.167 nan 8.310 nan 0.000 0.475 114 V N 4.226 123.782 119.914 -0.596 0.000 2.481 114 V HA 0.575 4.693 4.120 -0.003 0.000 0.286 114 V C -0.837 174.758 176.094 -0.832 0.000 1.042 114 V CA -0.494 61.495 62.300 -0.518 0.000 0.928 114 V CB 0.358 31.981 31.823 -0.335 0.000 0.986 114 V HN 0.769 nan 8.190 nan 0.000 0.462 115 F N 4.139 124.026 119.950 -0.106 0.000 2.547 115 F HA 0.631 5.155 4.527 -0.004 0.000 0.316 115 F C -0.218 175.412 175.800 -0.284 0.000 1.121 115 F CA -0.513 57.347 58.000 -0.234 0.000 0.911 115 F CB 1.865 40.688 39.000 -0.295 0.000 1.179 115 F HN 0.325 nan 8.300 nan 0.000 0.443 116 I N 2.966 123.443 120.570 -0.156 0.000 2.493 116 I HA 0.579 4.748 4.170 -0.003 0.000 0.298 116 I C -1.631 174.330 176.117 -0.259 0.000 0.998 116 I CA -0.729 60.552 61.300 -0.031 0.000 1.137 116 I CB 1.316 39.429 38.000 0.190 0.000 1.310 116 I HN 0.457 nan 8.210 nan 0.000 0.445 117 F N 7.088 127.170 119.950 0.220 0.000 2.499 117 F HA 0.519 5.046 4.527 -0.001 0.000 0.333 117 F C -2.287 173.467 175.800 -0.075 0.000 1.138 117 F CA -2.149 55.874 58.000 0.039 0.000 0.945 117 F CB 1.334 40.365 39.000 0.051 0.000 1.181 117 F HN 0.260 nan 8.300 nan 0.000 0.435 118 P HA 0.205 nan 4.420 nan 0.000 0.274 118 P C -2.497 174.705 177.300 -0.163 0.000 1.246 118 P CA -1.166 61.661 63.100 -0.455 0.000 0.795 118 P CB -0.040 31.150 31.700 -0.850 0.000 1.006 119 P HA 0.019 nan 4.420 nan 0.000 0.269 119 P C -0.437 176.763 177.300 -0.166 0.000 1.215 119 P CA 0.089 63.052 63.100 -0.229 0.000 0.780 119 P CB 0.209 31.645 31.700 -0.441 0.000 0.898 120 S N 0.385 116.009 115.700 -0.126 0.000 2.565 120 S HA 0.123 4.591 4.470 -0.003 0.000 0.274 120 S C 0.915 175.470 174.600 -0.074 0.000 1.309 120 S CA -0.629 57.519 58.200 -0.087 0.000 1.043 120 S CB 0.482 63.638 63.200 -0.073 0.000 0.939 120 S HN 0.375 nan 8.310 nan 0.000 0.504 121 D N 1.600 121.972 120.400 -0.046 0.000 2.172 121 D HA -0.222 4.416 4.640 -0.003 0.000 0.196 121 D C 1.595 177.879 176.300 -0.028 0.000 0.999 121 D CA 1.787 55.771 54.000 -0.025 0.000 0.856 121 D CB -0.141 40.652 40.800 -0.011 0.000 0.934 121 D HN 0.907 nan 8.370 nan 0.000 0.453 122 E N 0.699 120.879 120.200 -0.034 0.000 2.051 122 E HA -0.240 4.108 4.350 -0.003 0.000 0.192 122 E C 2.133 178.708 176.600 -0.040 0.000 0.991 122 E CA 1.075 57.456 56.400 -0.033 0.000 0.799 122 E CB 0.000 29.680 29.700 -0.034 0.000 0.748 122 E HN 0.259 nan 8.360 nan 0.000 0.449 123 Q N 0.229 119.995 119.800 -0.057 0.000 2.119 123 Q HA -0.142 4.196 4.340 -0.003 0.000 0.201 123 Q C 2.291 178.252 176.000 -0.065 0.000 0.972 123 Q CA 1.066 56.830 55.803 -0.066 0.000 0.847 123 Q CB -0.014 28.669 28.738 -0.091 0.000 0.903 123 Q HN 0.377 nan 8.270 nan 0.000 0.433 124 L N 0.495 121.678 121.223 -0.066 0.000 2.083 124 L HA -0.159 4.179 4.340 -0.003 0.000 0.209 124 L C 2.386 179.244 176.870 -0.020 0.000 1.083 124 L CA 1.142 55.953 54.840 -0.048 0.000 0.752 124 L CB -0.355 41.686 42.059 -0.029 0.000 0.899 124 L HN 0.154 nan 8.230 nan 0.000 0.433 125 K N -0.069 120.320 120.400 -0.018 0.000 2.442 125 K HA -0.152 4.167 4.320 -0.003 0.000 0.199 125 K C 2.112 178.704 176.600 -0.013 0.000 1.044 125 K CA 1.474 57.755 56.287 -0.010 0.000 0.941 125 K CB -0.089 32.405 32.500 -0.011 0.000 0.759 125 K HN 0.388 nan 8.250 nan 0.000 0.472 126 S N -1.225 114.463 115.700 -0.020 0.000 2.524 126 S HA 0.080 4.548 4.470 -0.003 0.000 0.216 126 S C 1.277 175.868 174.600 -0.016 0.000 0.987 126 S CA 0.554 58.743 58.200 -0.019 0.000 0.909 126 S CB 0.500 63.685 63.200 -0.026 0.000 0.781 126 S HN 0.380 nan 8.310 nan 0.000 0.521 127 G N 0.143 108.935 108.800 -0.014 0.000 2.141 127 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.242 127 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.242 127 G C 0.075 174.968 174.900 -0.012 0.000 0.982 127 G CA 0.207 45.304 45.100 -0.004 0.000 0.662 127 G HN 0.698 nan 8.290 nan 0.000 0.527 128 T N -0.003 114.530 114.554 -0.035 0.000 2.908 128 T HA 0.815 5.164 4.350 -0.003 0.000 0.290 128 T C -0.061 174.574 174.700 -0.109 0.000 1.034 128 T CA 0.300 62.369 62.100 -0.052 0.000 1.010 128 T CB 2.105 70.944 68.868 -0.048 0.000 1.068 128 T HN 1.479 nan 8.240 nan 0.000 0.481 129 A N 1.365 124.097 122.820 -0.147 0.000 2.356 129 A HA 0.751 5.069 4.320 -0.003 0.000 0.310 129 A C -0.409 177.035 177.584 -0.234 0.000 1.075 129 A CA -0.687 51.174 52.037 -0.293 0.000 0.746 129 A CB 1.232 19.925 19.000 -0.511 0.000 1.221 129 A HN 0.627 nan 8.150 nan 0.000 0.443 130 S N 1.243 116.804 115.700 -0.231 0.000 2.707 130 S HA 0.521 4.989 4.470 -0.003 0.000 0.312 130 S C -0.279 174.241 174.600 -0.133 0.000 1.116 130 S CA -0.450 57.655 58.200 -0.159 0.000 1.078 130 S CB 1.047 64.188 63.200 -0.099 0.000 0.997 130 S HN 0.699 nan 8.310 nan 0.000 0.477 131 V N 2.879 122.707 119.914 -0.144 0.000 2.617 131 V HA 0.695 4.813 4.120 -0.003 0.000 0.298 131 V C -0.147 176.049 176.094 0.170 0.000 1.048 131 V CA -0.728 61.574 62.300 0.004 0.000 0.964 131 V CB 1.506 33.264 31.823 -0.107 0.000 1.004 131 V HN 0.542 nan 8.190 nan 0.000 0.466 132 V N 2.603 122.804 119.914 0.479 0.000 2.569 132 V HA 0.356 4.474 4.120 -0.003 0.000 0.301 132 V C -0.569 175.935 176.094 0.684 0.000 1.044 132 V CA -0.388 62.241 62.300 0.548 0.000 0.874 132 V CB 1.846 33.878 31.823 0.348 0.000 1.002 132 V HN 1.094 nan 8.190 nan 0.000 0.424 133 c N 6.758 125.703 118.600 0.575 0.000 2.351 133 c HA 0.815 5.383 4.570 -0.003 0.000 0.326 133 c C -0.465 173.778 174.090 0.254 0.000 1.272 133 c CA -0.565 55.914 56.329 0.250 0.000 1.650 133 c CB 0.578 42.966 42.510 -0.204 0.000 2.257 133 c HN 0.823 nan 8.230 nan 0.000 0.505 134 L N 6.942 128.338 121.223 0.288 0.000 2.313 134 L HA 0.778 5.116 4.340 -0.003 0.000 0.283 134 L C -1.281 175.725 176.870 0.227 0.000 1.013 134 L CA -0.077 54.962 54.840 0.333 0.000 0.816 134 L CB 1.214 43.592 42.059 0.532 0.000 1.236 134 L HN 0.551 nan 8.230 nan 0.000 0.419 135 L N 5.124 126.447 121.223 0.168 0.000 2.313 135 L HA 0.592 4.931 4.340 -0.003 0.000 0.283 135 L C -0.482 176.584 176.870 0.327 0.000 1.013 135 L CA -0.144 54.724 54.840 0.047 0.000 0.816 135 L CB 1.491 43.385 42.059 -0.275 0.000 1.236 135 L HN 0.684 nan 8.230 nan 0.000 0.419 136 N N 1.955 120.853 118.700 0.331 0.000 2.295 136 N HA 0.375 5.113 4.740 -0.003 0.000 0.293 136 N C -1.011 174.725 175.510 0.378 0.000 1.040 136 N CA -0.652 52.627 53.050 0.381 0.000 0.840 136 N CB 1.156 39.867 38.487 0.373 0.000 1.468 136 N HN 0.551 nan 8.380 nan 0.000 0.478 137 N N 1.487 120.348 118.700 0.269 0.000 2.629 137 N HA -0.236 4.502 4.740 -0.003 0.000 0.278 137 N C -1.300 174.340 175.510 0.217 0.000 1.102 137 N CA 0.831 53.970 53.050 0.148 0.000 0.759 137 N CB -1.262 37.291 38.487 0.110 0.000 0.911 137 N HN 0.440 nan 8.380 nan 0.000 0.553 138 F N -1.131 118.866 119.950 0.077 0.000 2.654 138 F HA 0.862 5.386 4.527 -0.005 0.000 0.334 138 F C -0.556 175.408 175.800 0.274 0.000 1.078 138 F CA -1.366 56.665 58.000 0.051 0.000 0.986 138 F CB 1.391 40.275 39.000 -0.194 0.000 1.362 138 F HN 0.033 nan 8.300 nan 0.000 0.498 139 Y N 1.070 121.579 120.300 0.349 0.000 2.457 139 Y HA 0.384 4.932 4.550 -0.003 0.000 0.322 139 Y C -2.862 173.312 175.900 0.456 0.000 1.218 139 Y CA -1.802 56.506 58.100 0.347 0.000 1.116 139 Y CB 2.124 40.678 38.460 0.156 0.000 1.335 139 Y HN 0.508 nan 8.280 nan 0.000 0.452 140 P HA 0.062 nan 4.420 nan 0.000 0.285 140 P C 0.047 177.177 177.300 -0.282 0.000 1.282 140 P CA 0.176 62.707 63.100 -0.947 0.000 0.778 140 P CB 0.819 32.181 31.700 -0.563 0.000 1.222 141 R N -0.587 119.645 120.500 -0.448 0.000 2.210 141 R HA -0.000 4.338 4.340 -0.003 0.000 0.203 141 R C -0.006 176.264 176.300 -0.051 0.000 1.010 141 R CA 0.482 56.326 56.100 -0.427 0.000 1.008 141 R CB -0.096 29.646 30.300 -0.930 0.000 0.923 141 R HN 0.353 nan 8.270 nan 0.000 0.469 142 E N 1.069 121.217 120.200 -0.087 0.000 2.292 142 E HA 0.224 4.572 4.350 -0.003 0.000 0.265 142 E C -1.072 175.538 176.600 0.018 0.000 1.093 142 E CA 0.320 56.690 56.400 -0.049 0.000 0.922 142 E CB 1.391 31.029 29.700 -0.104 0.000 1.001 142 E HN 0.364 nan 8.360 nan 0.000 0.444 143 A N 3.652 126.500 122.820 0.047 0.000 2.547 143 A HA 0.565 4.884 4.320 -0.003 0.000 0.297 143 A C -1.002 176.566 177.584 -0.027 0.000 1.056 143 A CA -0.883 51.166 52.037 0.020 0.000 0.688 143 A CB 1.417 20.410 19.000 -0.011 0.000 1.282 143 A HN 0.400 nan 8.150 nan 0.000 0.400 144 K N 1.323 121.690 120.400 -0.054 0.000 2.182 144 K HA 0.688 5.007 4.320 -0.003 0.000 0.262 144 K C -1.519 175.023 176.600 -0.096 0.000 0.957 144 K CA -0.433 55.819 56.287 -0.058 0.000 0.842 144 K CB 1.511 33.981 32.500 -0.051 0.000 1.099 144 K HN 0.506 nan 8.250 nan 0.000 0.438 145 V N 3.794 123.649 119.914 -0.098 0.000 2.447 145 V HA 0.214 4.332 4.120 -0.003 0.000 0.292 145 V C -0.962 175.034 176.094 -0.164 0.000 1.021 145 V CA -0.899 61.296 62.300 -0.175 0.000 0.850 145 V CB 1.155 32.867 31.823 -0.185 0.000 1.005 145 V HN 0.723 nan 8.190 nan 0.000 0.426 146 Q N 3.816 123.503 119.800 -0.188 0.000 2.348 146 Q HA 0.451 4.790 4.340 -0.003 0.000 0.265 146 Q C -1.365 174.558 176.000 -0.128 0.000 0.998 146 Q CA -0.246 55.500 55.803 -0.095 0.000 0.831 146 Q CB 1.082 29.785 28.738 -0.058 0.000 1.251 146 Q HN 0.656 nan 8.270 nan 0.000 0.456 147 W N 3.983 125.284 121.300 0.001 0.000 2.266 147 W HA 0.368 5.025 4.660 -0.005 0.000 0.317 147 W C 0.033 176.532 176.519 -0.033 0.000 1.310 147 W CA -0.339 57.009 57.345 0.004 0.000 1.207 147 W CB 0.936 30.417 29.460 0.034 0.000 1.199 147 W HN 0.359 nan 8.180 nan 0.000 0.544 148 K N 3.010 123.530 120.400 0.200 0.000 2.535 148 K HA 0.419 4.737 4.320 -0.003 0.000 0.253 148 K C -1.184 175.385 176.600 -0.052 0.000 0.953 148 K CA -0.834 55.477 56.287 0.041 0.000 0.863 148 K CB 1.790 34.276 32.500 -0.023 0.000 1.111 148 K HN 0.127 nan 8.250 nan 0.000 0.431 149 V N 3.548 123.360 119.914 -0.170 0.000 2.364 149 V HA 0.050 4.168 4.120 -0.003 0.000 0.272 149 V C -0.080 175.748 176.094 -0.444 0.000 1.036 149 V CA -0.535 61.488 62.300 -0.462 0.000 0.880 149 V CB 0.799 32.304 31.823 -0.529 0.000 0.991 149 V HN 0.835 nan 8.190 nan 0.000 0.460 150 D N 4.993 125.148 120.400 -0.408 0.000 2.740 150 D HA -0.215 4.424 4.640 -0.003 0.000 0.231 150 D C 1.127 177.326 176.300 -0.169 0.000 1.194 150 D CA 0.908 54.761 54.000 -0.245 0.000 0.673 150 D CB -0.821 39.864 40.800 -0.191 0.000 0.995 150 D HN 0.828 nan 8.370 nan 0.000 0.411 151 N N -2.384 116.232 118.700 -0.140 0.000 2.717 151 N HA -0.283 4.455 4.740 -0.003 0.000 0.248 151 N C 0.124 175.581 175.510 -0.088 0.000 1.099 151 N CA 1.497 54.490 53.050 -0.095 0.000 0.843 151 N CB -0.704 37.741 38.487 -0.070 0.000 1.155 151 N HN 0.601 nan 8.380 nan 0.000 0.580 152 A N 0.957 123.703 122.820 -0.122 0.000 2.320 152 A HA 0.527 4.845 4.320 -0.003 0.000 0.287 152 A C 0.706 178.244 177.584 -0.077 0.000 1.181 152 A CA -0.431 51.545 52.037 -0.102 0.000 0.831 152 A CB 0.464 19.382 19.000 -0.136 0.000 1.102 152 A HN 0.247 nan 8.150 nan 0.000 0.513 153 L N 2.549 123.750 121.223 -0.038 0.000 2.416 153 L HA 0.219 4.557 4.340 -0.003 0.000 0.272 153 L C -0.006 176.871 176.870 0.013 0.000 1.161 153 L CA -0.325 54.514 54.840 -0.002 0.000 0.845 153 L CB 0.405 42.467 42.059 0.004 0.000 1.119 153 L HN 0.632 nan 8.230 nan 0.000 0.464 154 Q N 2.887 122.723 119.800 0.061 0.000 2.394 154 Q HA 0.331 4.669 4.340 -0.003 0.000 0.259 154 Q C -0.553 175.504 176.000 0.095 0.000 1.021 154 Q CA -0.112 55.732 55.803 0.068 0.000 0.805 154 Q CB 2.037 30.820 28.738 0.076 0.000 1.226 154 Q HN 0.628 nan 8.270 nan 0.000 0.476 155 S N 0.328 116.063 115.700 0.058 0.000 2.593 155 S HA 0.677 5.145 4.470 -0.003 0.000 0.297 155 S C 0.999 175.626 174.600 0.046 0.000 1.112 155 S CA 0.654 58.890 58.200 0.060 0.000 1.043 155 S CB 1.060 64.285 63.200 0.041 0.000 1.054 155 S HN 0.888 nan 8.310 nan 0.000 0.516 156 G N 3.569 112.399 108.800 0.050 0.000 2.320 156 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.242 156 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.242 156 G C 0.399 175.315 174.900 0.028 0.000 1.033 156 G CA 0.674 45.795 45.100 0.036 0.000 0.620 156 G HN 1.039 nan 8.290 nan 0.000 0.517 157 N N 0.653 119.365 118.700 0.019 0.000 2.238 157 N HA 0.350 5.088 4.740 -0.003 0.000 0.222 157 N C 0.475 175.965 175.510 -0.035 0.000 1.133 157 N CA 0.861 53.906 53.050 -0.009 0.000 0.854 157 N CB 0.282 38.756 38.487 -0.023 0.000 1.041 157 N HN 0.996 nan 8.380 nan 0.000 0.510 158 S N -0.794 114.916 115.700 0.016 0.000 2.600 158 S HA 0.526 4.994 4.470 -0.003 0.000 0.300 158 S C -0.766 173.890 174.600 0.094 0.000 1.087 158 S CA -0.795 57.433 58.200 0.047 0.000 0.965 158 S CB 2.186 65.496 63.200 0.184 0.000 1.089 158 S HN 0.123 nan 8.310 nan 0.000 0.496 159 Q N 0.917 120.784 119.800 0.110 0.000 2.290 159 Q HA 0.362 4.700 4.340 -0.003 0.000 0.269 159 Q C -1.123 174.953 176.000 0.127 0.000 1.016 159 Q CA -0.344 55.519 55.803 0.100 0.000 0.754 159 Q CB 2.424 31.202 28.738 0.067 0.000 1.247 159 Q HN 0.740 nan 8.270 nan 0.000 0.451 160 E N 1.104 121.375 120.200 0.119 0.000 2.319 160 E HA 0.451 4.799 4.350 -0.003 0.000 0.268 160 E C -0.463 176.199 176.600 0.103 0.000 1.050 160 E CA -0.246 56.227 56.400 0.123 0.000 0.878 160 E CB 1.421 31.186 29.700 0.109 0.000 1.066 160 E HN 0.548 nan 8.360 nan 0.000 0.406 161 S N 0.368 116.135 115.700 0.112 0.000 2.550 161 S HA 0.618 5.086 4.470 -0.003 0.000 0.270 161 S C -1.404 173.265 174.600 0.115 0.000 1.145 161 S CA -0.826 57.432 58.200 0.097 0.000 0.852 161 S CB 1.482 64.731 63.200 0.081 0.000 1.119 161 S HN 0.189 nan 8.310 nan 0.000 0.465 162 V N 2.281 122.258 119.914 0.105 0.000 2.733 162 V HA 0.618 4.736 4.120 -0.003 0.000 0.306 162 V C 0.526 176.696 176.094 0.127 0.000 1.084 162 V CA -0.424 61.951 62.300 0.125 0.000 0.905 162 V CB 1.604 33.482 31.823 0.093 0.000 1.010 162 V HN 1.181 nan 8.190 nan 0.000 0.424 163 T N 0.609 115.248 114.554 0.143 0.000 2.788 163 T HA 0.425 4.773 4.350 -0.003 0.000 0.287 163 T C -0.012 174.780 174.700 0.154 0.000 1.007 163 T CA -0.627 61.542 62.100 0.115 0.000 1.005 163 T CB 0.868 69.781 68.868 0.075 0.000 1.012 163 T HN 0.594 nan 8.240 nan 0.000 0.530 164 E N 0.785 121.039 120.200 0.089 0.000 2.366 164 E HA 0.094 4.442 4.350 -0.003 0.000 0.266 164 E C 0.172 176.737 176.600 -0.059 0.000 1.051 164 E CA -0.246 56.198 56.400 0.074 0.000 0.884 164 E CB 0.573 30.303 29.700 0.049 0.000 1.006 164 E HN 0.694 nan 8.360 nan 0.000 0.417 165 Q N 1.538 121.233 119.800 -0.176 0.000 2.308 165 Q HA -0.124 4.214 4.340 -0.003 0.000 0.313 165 Q C -0.513 175.320 176.000 -0.278 0.000 1.075 165 Q CA 0.375 55.875 55.803 -0.505 0.000 0.995 165 Q CB 0.334 28.823 28.738 -0.414 0.000 1.107 165 Q HN 0.289 nan 8.270 nan 0.000 0.380 166 D N 1.085 121.313 120.400 -0.285 0.000 2.455 166 D HA -0.051 4.587 4.640 -0.003 0.000 0.241 166 D C 0.929 177.150 176.300 -0.132 0.000 1.138 166 D CA 0.705 54.610 54.000 -0.158 0.000 0.877 166 D CB 0.916 41.637 40.800 -0.132 0.000 1.187 166 D HN 0.579 nan 8.370 nan 0.000 0.451 167 S N 3.224 118.877 115.700 -0.079 0.000 2.400 167 S HA -0.191 4.277 4.470 -0.003 0.000 0.232 167 S C 1.405 175.969 174.600 -0.060 0.000 1.025 167 S CA 0.959 59.127 58.200 -0.055 0.000 0.993 167 S CB -0.062 63.124 63.200 -0.023 0.000 0.808 167 S HN 0.526 nan 8.310 nan 0.000 0.478 168 K N 0.736 121.098 120.400 -0.064 0.000 2.262 168 K HA 0.074 4.393 4.320 -0.003 0.000 0.200 168 K C 0.853 177.408 176.600 -0.075 0.000 1.058 168 K CA 1.104 57.358 56.287 -0.056 0.000 0.974 168 K CB 0.072 32.550 32.500 -0.037 0.000 0.910 168 K HN 0.604 nan 8.250 nan 0.000 0.484 169 D N -1.338 119.007 120.400 -0.092 0.000 2.469 169 D HA 0.070 4.708 4.640 -0.003 0.000 0.213 169 D C -0.247 175.958 176.300 -0.159 0.000 1.135 169 D CA -0.102 53.835 54.000 -0.105 0.000 0.834 169 D CB 0.700 41.459 40.800 -0.069 0.000 1.009 169 D HN -0.116 nan 8.370 nan 0.000 0.507 170 S N -0.985 114.595 115.700 -0.199 0.000 3.586 170 S HA -0.175 4.293 4.470 -0.003 0.000 0.309 170 S C 0.486 174.889 174.600 -0.327 0.000 1.195 170 S CA 0.952 58.980 58.200 -0.287 0.000 0.895 170 S CB -2.858 60.142 63.200 -0.333 0.000 0.983 170 S HN 0.829 nan 8.310 nan 0.000 0.563 171 T N -1.153 113.227 114.554 -0.290 0.000 2.944 171 T HA 0.755 5.103 4.350 -0.003 0.000 0.284 171 T C -0.377 174.025 174.700 -0.497 0.000 1.010 171 T CA -0.665 61.270 62.100 -0.275 0.000 1.025 171 T CB 1.113 69.915 68.868 -0.110 0.000 1.079 171 T HN 0.169 nan 8.240 nan 0.000 0.516 172 Y N -0.174 119.904 120.300 -0.369 0.000 2.487 172 Y HA 0.637 5.184 4.550 -0.005 0.000 0.337 172 Y C 0.633 176.187 175.900 -0.577 0.000 1.076 172 Y CA -0.827 56.981 58.100 -0.487 0.000 1.115 172 Y CB 2.304 40.357 38.460 -0.678 0.000 1.235 172 Y HN 0.734 nan 8.280 nan 0.000 0.468 173 S N 2.103 117.788 115.700 -0.025 0.000 2.536 173 S HA 0.694 5.162 4.470 -0.003 0.000 0.298 173 S C -1.525 173.282 174.600 0.345 0.000 1.083 173 S CA -0.747 57.592 58.200 0.232 0.000 0.995 173 S CB 1.627 64.940 63.200 0.188 0.000 1.058 173 S HN 0.546 nan 8.310 nan 0.000 0.488 174 L N 2.466 123.994 121.223 0.508 0.000 2.381 174 L HA 0.753 5.091 4.340 -0.003 0.000 0.268 174 L C -0.639 176.380 176.870 0.249 0.000 0.997 174 L CA -0.189 54.864 54.840 0.355 0.000 0.818 174 L CB 1.970 44.266 42.059 0.396 0.000 1.310 174 L HN 0.773 nan 8.230 nan 0.000 0.416 175 S N 2.017 117.839 115.700 0.202 0.000 2.500 175 S HA 0.688 5.156 4.470 -0.003 0.000 0.301 175 S C -0.846 173.874 174.600 0.199 0.000 1.092 175 S CA -0.572 57.747 58.200 0.199 0.000 1.030 175 S CB 1.858 65.163 63.200 0.175 0.000 1.031 175 S HN 0.586 nan 8.310 nan 0.000 0.483 176 S N 2.174 118.025 115.700 0.252 0.000 2.552 176 S HA 0.624 5.092 4.470 -0.003 0.000 0.314 176 S C -0.854 174.038 174.600 0.487 0.000 1.099 176 S CA -0.406 58.000 58.200 0.343 0.000 1.070 176 S CB 0.960 64.352 63.200 0.320 0.000 0.998 176 S HN 0.805 nan 8.310 nan 0.000 0.474 177 T N 5.577 120.328 114.554 0.328 0.000 2.772 177 T HA 0.381 4.729 4.350 -0.003 0.000 0.288 177 T C -0.573 174.119 174.700 -0.014 0.000 0.994 177 T CA -0.336 61.876 62.100 0.186 0.000 0.951 177 T CB 0.688 69.613 68.868 0.095 0.000 0.933 177 T HN 0.569 nan 8.240 nan 0.000 0.447 178 L N 4.529 125.535 121.223 -0.361 0.000 2.290 178 L HA 0.489 4.827 4.340 -0.003 0.000 0.284 178 L C 0.008 176.691 176.870 -0.310 0.000 1.078 178 L CA 0.401 54.883 54.840 -0.596 0.000 0.815 178 L CB 0.819 42.096 42.059 -1.303 0.000 1.162 178 L HN 0.514 nan 8.230 nan 0.000 0.435 179 T N 6.692 121.134 114.554 -0.188 0.000 2.770 179 T HA 0.653 5.001 4.350 -0.003 0.000 0.283 179 T C -0.383 174.273 174.700 -0.073 0.000 0.988 179 T CA -0.281 61.751 62.100 -0.114 0.000 0.957 179 T CB 0.658 69.485 68.868 -0.069 0.000 0.930 179 T HN 0.434 nan 8.240 nan 0.000 0.443 180 L N 1.932 123.126 121.223 -0.049 0.000 2.309 180 L HA 0.656 4.995 4.340 -0.003 0.000 0.261 180 L C 0.623 177.507 176.870 0.023 0.000 1.021 180 L CA -1.202 53.654 54.840 0.027 0.000 0.823 180 L CB 2.072 44.209 42.059 0.130 0.000 1.366 180 L HN 0.654 nan 8.230 nan 0.000 0.423 181 S N -0.143 115.590 115.700 0.054 0.000 2.593 181 S HA 0.147 4.616 4.470 -0.003 0.000 0.269 181 S C 0.874 175.529 174.600 0.091 0.000 1.334 181 S CA -0.284 57.945 58.200 0.048 0.000 1.015 181 S CB 1.231 64.459 63.200 0.047 0.000 0.912 181 S HN 0.763 nan 8.310 nan 0.000 0.541 182 K N 1.805 122.247 120.400 0.069 0.000 2.009 182 K HA -0.176 4.143 4.320 -0.003 0.000 0.210 182 K C 2.284 178.978 176.600 0.156 0.000 1.049 182 K CA 1.583 57.943 56.287 0.120 0.000 0.929 182 K CB -1.070 31.472 32.500 0.070 0.000 0.714 182 K HN 0.805 nan 8.250 nan 0.000 0.440 183 A N 1.631 124.505 122.820 0.091 0.000 1.884 183 A HA -0.291 4.027 4.320 -0.003 0.000 0.219 183 A C 2.014 179.639 177.584 0.068 0.000 1.197 183 A CA 2.415 54.490 52.037 0.063 0.000 0.637 183 A CB -1.135 17.889 19.000 0.039 0.000 0.827 183 A HN 0.645 nan 8.150 nan 0.000 0.450 184 D N -2.039 118.418 120.400 0.095 0.000 2.117 184 D HA -0.193 4.446 4.640 -0.003 0.000 0.197 184 D C 1.765 178.185 176.300 0.200 0.000 0.987 184 D CA 1.609 55.679 54.000 0.117 0.000 0.829 184 D CB -0.406 40.474 40.800 0.133 0.000 0.961 184 D HN 0.544 nan 8.370 nan 0.000 0.460 185 Y N 1.483 121.857 120.300 0.124 0.000 2.274 185 Y HA -0.079 4.471 4.550 -0.001 0.000 0.290 185 Y C 1.640 177.666 175.900 0.211 0.000 1.145 185 Y CA 1.628 59.850 58.100 0.203 0.000 1.203 185 Y CB -0.022 38.484 38.460 0.077 0.000 0.984 185 Y HN 0.035 nan 8.280 nan 0.000 0.533 186 E N 0.030 120.228 120.200 -0.005 0.000 2.489 186 E HA -0.046 4.303 4.350 -0.003 0.000 0.193 186 E C 1.149 177.662 176.600 -0.145 0.000 1.057 186 E CA 0.287 56.614 56.400 -0.120 0.000 0.866 186 E CB 0.019 29.717 29.700 -0.002 0.000 0.916 186 E HN 0.589 nan 8.360 nan 0.000 0.500 187 K N 0.305 120.567 120.400 -0.231 0.000 2.444 187 K HA 0.095 4.413 4.320 -0.003 0.000 0.193 187 K C 0.043 176.283 176.600 -0.598 0.000 1.024 187 K CA 0.387 56.420 56.287 -0.424 0.000 1.077 187 K CB 0.202 32.361 32.500 -0.569 0.000 0.833 187 K HN 0.175 nan 8.250 nan 0.000 0.517 188 H N -1.250 117.776 119.070 -0.074 0.000 2.928 188 H HA 0.247 4.800 4.556 -0.004 0.000 0.371 188 H C 0.339 175.602 175.328 -0.108 0.000 1.186 188 H CA -0.879 55.089 56.048 -0.134 0.000 1.134 188 H CB 2.409 32.027 29.762 -0.240 0.000 1.824 188 H HN -0.224 nan 8.280 nan 0.000 0.554 189 K N 0.726 121.118 120.400 -0.015 0.000 2.312 189 K HA 0.235 4.554 4.320 -0.003 0.000 0.206 189 K C -0.375 176.218 176.600 -0.012 0.000 1.121 189 K CA 0.370 56.663 56.287 0.011 0.000 0.923 189 K CB 0.839 33.337 32.500 -0.002 0.000 1.162 189 K HN 0.274 nan 8.250 nan 0.000 0.478 190 V N 2.878 122.685 119.914 -0.179 0.000 2.385 190 V HA 0.211 4.329 4.120 -0.003 0.000 0.269 190 V C -1.097 174.729 176.094 -0.447 0.000 1.043 190 V CA -0.464 61.709 62.300 -0.212 0.000 0.906 190 V CB 0.427 32.157 31.823 -0.154 0.000 0.995 190 V HN 0.145 nan 8.190 nan 0.000 0.467 191 Y N 3.449 123.494 120.300 -0.425 0.000 2.356 191 Y HA 0.714 5.262 4.550 -0.003 0.000 0.334 191 Y C 0.450 176.202 175.900 -0.247 0.000 0.958 191 Y CA -0.337 57.537 58.100 -0.377 0.000 1.196 191 Y CB 1.688 39.765 38.460 -0.637 0.000 1.137 191 Y HN 0.727 nan 8.280 nan 0.000 0.485 192 A N 1.906 124.769 122.820 0.072 0.000 2.386 192 A HA 0.799 5.117 4.320 -0.003 0.000 0.308 192 A C -1.380 176.207 177.584 0.005 0.000 1.128 192 A CA -0.703 51.350 52.037 0.026 0.000 0.789 192 A CB 1.445 20.421 19.000 -0.040 0.000 1.325 192 A HN 0.783 nan 8.150 nan 0.000 0.437 193 c N 0.868 119.363 118.600 -0.175 0.000 2.522 193 c HA 0.647 5.215 4.570 -0.003 0.000 0.344 193 c C -0.620 173.298 174.090 -0.287 0.000 1.104 193 c CA -0.349 55.717 56.329 -0.439 0.000 1.317 193 c CB -0.084 42.075 42.510 -0.584 0.000 1.896 193 c HN 0.942 nan 8.230 nan 0.000 0.443 194 E N 3.977 124.022 120.200 -0.259 0.000 2.166 194 E HA 0.691 5.039 4.350 -0.003 0.000 0.275 194 E C -1.281 175.199 176.600 -0.199 0.000 0.941 194 E CA -0.385 55.905 56.400 -0.183 0.000 0.784 194 E CB 1.564 31.189 29.700 -0.126 0.000 1.115 194 E HN 0.588 nan 8.360 nan 0.000 0.399 195 V N 3.836 123.643 119.914 -0.178 0.000 2.448 195 V HA 0.331 4.449 4.120 -0.003 0.000 0.295 195 V C -0.326 175.696 176.094 -0.120 0.000 1.025 195 V CA -0.689 61.506 62.300 -0.175 0.000 0.859 195 V CB 1.863 33.553 31.823 -0.222 0.000 0.988 195 V HN 0.728 nan 8.190 nan 0.000 0.431 196 T N 4.307 118.805 114.554 -0.093 0.000 2.779 196 T HA 0.635 4.983 4.350 -0.003 0.000 0.280 196 T C -0.837 173.856 174.700 -0.013 0.000 0.987 196 T CA -0.344 61.723 62.100 -0.054 0.000 0.966 196 T CB 0.713 69.548 68.868 -0.055 0.000 0.933 196 T HN 0.912 nan 8.240 nan 0.000 0.442 197 H N 0.821 119.827 119.070 -0.106 0.000 3.046 197 H HA 0.302 4.855 4.556 -0.004 0.000 0.363 197 H C 0.945 176.247 175.328 -0.044 0.000 1.203 197 H CA -0.593 55.400 56.048 -0.092 0.000 1.169 197 H CB 1.579 31.250 29.762 -0.151 0.000 1.851 197 H HN 0.524 nan 8.280 nan 0.000 0.546 198 Q N 2.610 122.054 119.800 -0.592 0.000 2.096 198 Q HA -0.149 4.189 4.340 -0.003 0.000 0.208 198 Q C 1.598 177.618 176.000 0.035 0.000 0.993 198 Q CA 2.279 57.931 55.803 -0.252 0.000 0.862 198 Q CB -0.490 28.074 28.738 -0.291 0.000 0.915 198 Q HN 0.931 nan 8.270 nan 0.000 0.416 199 G N 0.143 109.142 108.800 0.332 0.000 2.679 199 G HA2 0.009 3.967 3.960 -0.003 0.000 0.212 199 G HA3 0.009 3.967 3.960 -0.003 0.000 0.212 199 G C 0.424 175.428 174.900 0.172 0.000 1.137 199 G CA -0.099 45.172 45.100 0.285 0.000 0.787 199 G HN 0.188 nan 8.290 nan 0.000 0.534 200 L N 1.583 122.907 121.223 0.169 0.000 2.276 200 L HA 0.191 4.529 4.340 -0.003 0.000 0.286 200 L C 1.741 178.628 176.870 0.028 0.000 1.061 200 L CA -0.398 54.475 54.840 0.055 0.000 0.807 200 L CB 1.802 43.874 42.059 0.022 0.000 1.177 200 L HN 0.187 nan 8.230 nan 0.000 0.429 201 S N 0.821 116.527 115.700 0.010 0.000 2.607 201 S HA 0.043 4.512 4.470 -0.003 0.000 0.224 201 S C 0.434 175.028 174.600 -0.009 0.000 0.969 201 S CA 0.267 58.468 58.200 0.002 0.000 0.927 201 S CB -0.117 63.084 63.200 0.001 0.000 0.772 201 S HN 0.773 nan 8.310 nan 0.000 0.533 202 S N -0.912 114.779 115.700 -0.016 0.000 2.622 202 S HA 0.497 4.965 4.470 -0.003 0.000 0.275 202 S C -3.568 171.011 174.600 -0.035 0.000 1.112 202 S CA -1.308 56.877 58.200 -0.024 0.000 0.837 202 S CB -0.045 63.141 63.200 -0.025 0.000 1.082 202 S HN 0.067 nan 8.310 nan 0.000 0.456 203 P HA 0.334 nan 4.420 nan 0.000 0.264 203 P C -1.030 176.229 177.300 -0.069 0.000 1.183 203 P CA -0.283 62.782 63.100 -0.058 0.000 0.763 203 P CB 0.424 32.088 31.700 -0.059 0.000 0.807 204 V N 3.936 123.796 119.914 -0.090 0.000 2.459 204 V HA 0.354 4.472 4.120 -0.003 0.000 0.295 204 V C 0.191 176.212 176.094 -0.121 0.000 1.029 204 V CA -0.121 62.118 62.300 -0.102 0.000 0.874 204 V CB 2.069 33.823 31.823 -0.115 0.000 0.985 204 V HN 0.517 nan 8.190 nan 0.000 0.438 205 T N 5.732 120.223 114.554 -0.106 0.000 2.823 205 T HA 0.531 4.879 4.350 -0.003 0.000 0.279 205 T C -0.651 173.990 174.700 -0.098 0.000 0.998 205 T CA -0.778 61.258 62.100 -0.107 0.000 0.994 205 T CB 1.073 69.893 68.868 -0.081 0.000 0.960 205 T HN 0.419 nan 8.240 nan 0.000 0.448 206 K N 2.729 123.068 120.400 -0.101 0.000 2.463 206 K HA 0.599 4.918 4.320 -0.003 0.000 0.255 206 K C -0.542 176.059 176.600 0.002 0.000 0.942 206 K CA -0.633 55.620 56.287 -0.057 0.000 0.814 206 K CB 1.995 34.444 32.500 -0.083 0.000 1.122 206 K HN 0.781 nan 8.250 nan 0.000 0.425 207 S N 1.692 117.416 115.700 0.040 0.000 2.745 207 S HA 0.877 5.345 4.470 -0.003 0.000 0.306 207 S C -0.527 174.187 174.600 0.190 0.000 1.137 207 S CA -0.882 57.351 58.200 0.054 0.000 0.900 207 S CB 1.246 64.433 63.200 -0.023 0.000 1.176 207 S HN 0.524 nan 8.310 nan 0.000 0.520 208 F N -1.525 118.509 119.950 0.139 0.000 2.693 208 F HA 0.702 5.226 4.527 -0.004 0.000 0.309 208 F C -1.659 174.245 175.800 0.174 0.000 1.129 208 F CA -1.094 56.985 58.000 0.131 0.000 0.948 208 F CB 0.972 40.049 39.000 0.128 0.000 1.315 208 F HN 0.412 nan 8.300 nan 0.000 0.447 209 N N 2.023 120.933 118.700 0.350 0.000 2.421 209 N HA 0.292 5.030 4.740 -0.003 0.000 0.285 209 N C -0.942 174.801 175.510 0.388 0.000 1.027 209 N CA -0.686 52.514 53.050 0.249 0.000 0.918 209 N CB 1.972 40.546 38.487 0.144 0.000 1.152 209 N HN 0.739 nan 8.380 nan 0.000 0.485 210 R N 1.037 121.745 120.500 0.347 0.000 2.570 210 R HA 0.247 4.585 4.340 -0.003 0.000 0.277 210 R C 0.918 177.323 176.300 0.174 0.000 1.039 210 R CA 1.254 57.532 56.100 0.296 0.000 1.065 210 R CB -0.058 30.309 30.300 0.113 0.000 0.964 210 R HN 0.805 nan 8.270 nan 0.000 0.428 211 G N 3.719 112.611 108.800 0.153 0.000 2.579 211 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.222 211 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.222 211 G C 0.497 175.450 174.900 0.088 0.000 1.201 211 G CA 0.291 45.450 45.100 0.098 0.000 0.710 211 G HN 0.712 nan 8.290 nan 0.000 0.516 212 E N 0.547 120.808 120.200 0.101 0.000 2.482 212 E HA 0.401 4.749 4.350 -0.003 0.000 0.200 212 E C 0.455 177.111 176.600 0.094 0.000 1.147 212 E CA 0.383 56.836 56.400 0.088 0.000 0.912 212 E CB -0.257 29.497 29.700 0.089 0.000 0.938 212 E HN 0.618 nan 8.360 nan 0.000 0.519 213 C N 0.000 119.358 119.300 0.096 0.000 2.653 213 C HA 0.000 4.458 4.460 -0.003 0.000 0.325 213 C CA 0.000 59.058 59.018 0.066 0.000 1.963 213 C CB 0.000 27.771 27.740 0.052 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568