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 1me8_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKYYNEPCHT FNEYLLIPGL STVDcIPSNV NLSTPLVKFQ KGQQSEINLK DATA SEQUENCE IPLVSAIMQS VSGEKMAIAL AREGGISFIF GSQSIESQAA MVHAVKNFKA DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX HNELVDSQKR YLVGAGINTR DFRERVPALV DATA SEQUENCE EAGADVLCID SSDGFSEWQK ITIGWIREKY GDKVKVGAGN IVDGEGFRYL DATA SEQUENCE ADAGADFIKI GIGGGSIXIT REQKGIGRGQ ATAVIDVVAE RNKYFEETGI DATA SEQUENCE YIPVCSDGGI VYDYHMTLAL AMGADFIMLG RYFARFEESP TRKVTINGSV DATA SEQUENCE MKEYWGEGSS RARNWXXXXX XXXXXXXXXE GVDSYVPYAG KLKDNVEASL DATA SEQUENCE NKVKSTMcNC GALTIPQLQS KAKITLVSSV SIVEGGAHDV I 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.361 177.584 -0.371 0.000 1.274 2 A CA 0.000 51.886 52.037 -0.251 0.000 0.836 2 A CB 0.000 18.782 19.000 -0.363 0.000 0.831 3 K N 0.842 120.973 120.400 -0.449 0.000 2.206 3 K HA 0.687 5.007 4.320 0.000 0.000 0.264 3 K C -1.612 174.612 176.600 -0.627 0.000 0.967 3 K CA -0.269 55.768 56.287 -0.416 0.000 0.844 3 K CB 0.688 33.006 32.500 -0.303 0.000 1.099 3 K HN 0.595 nan 8.250 nan 0.000 0.441 4 Y N 1.739 121.918 120.300 -0.202 0.000 2.650 4 Y HA 0.405 4.956 4.550 0.000 0.000 0.331 4 Y C -0.711 174.984 175.900 -0.343 0.000 1.082 4 Y CA -0.643 57.383 58.100 -0.123 0.000 1.171 4 Y CB 1.138 39.586 38.460 -0.019 0.000 1.326 4 Y HN 0.429 nan 8.280 nan 0.000 0.513 5 Y N -0.730 119.677 120.300 0.180 0.000 2.562 5 Y HA 0.330 4.881 4.550 0.000 0.000 0.343 5 Y C 0.707 176.655 175.900 0.079 0.000 1.025 5 Y CA -1.184 56.973 58.100 0.094 0.000 1.082 5 Y CB 1.248 39.743 38.460 0.057 0.000 1.264 5 Y HN 0.555 nan 8.280 nan 0.000 0.478 6 N N 0.066 118.884 118.700 0.196 0.000 2.331 6 N HA -0.058 4.683 4.740 0.000 0.000 0.180 6 N C -0.497 175.082 175.510 0.116 0.000 1.019 6 N CA 0.703 53.827 53.050 0.123 0.000 0.881 6 N CB 0.330 38.873 38.487 0.093 0.000 0.972 6 N HN 0.506 nan 8.380 nan 0.000 0.435 7 E N 0.407 120.689 120.200 0.137 0.000 2.312 7 E HA 0.345 4.695 4.350 0.000 0.000 0.267 7 E C -2.344 174.275 176.600 0.032 0.000 0.894 7 E CA -1.770 54.687 56.400 0.095 0.000 0.773 7 E CB 1.552 31.325 29.700 0.122 0.000 1.241 7 E HN 0.024 nan 8.360 nan 0.000 0.432 8 P HA 0.225 nan 4.420 nan 0.000 0.276 8 P C -0.007 177.067 177.300 -0.377 0.000 1.252 8 P CA -0.447 62.548 63.100 -0.175 0.000 0.802 8 P CB 0.514 32.105 31.700 -0.180 0.000 1.035 9 C N 0.531 119.615 119.300 -0.360 0.000 2.520 9 C HA 0.577 5.037 4.460 0.000 0.000 0.376 9 C C 0.308 174.974 174.990 -0.541 0.000 1.268 9 C CA -0.603 58.199 59.018 -0.361 0.000 2.414 9 C CB -0.346 27.253 27.740 -0.236 0.000 2.521 9 C HN 0.568 nan 8.230 nan 0.000 0.618 10 H N 0.056 119.111 119.070 -0.025 0.000 2.797 10 H HA 0.633 5.189 4.556 0.000 0.000 0.372 10 H C 0.030 175.342 175.328 -0.027 0.000 1.168 10 H CA 0.028 56.070 56.048 -0.010 0.000 1.163 10 H CB 2.059 31.841 29.762 0.033 0.000 1.778 10 H HN 0.926 nan 8.280 nan 0.000 0.551 11 T N -1.910 112.689 114.554 0.076 0.000 2.948 11 T HA 0.249 4.599 4.350 0.000 0.000 0.285 11 T C 1.079 175.798 174.700 0.031 0.000 1.019 11 T CA -0.665 61.376 62.100 -0.099 0.000 1.013 11 T CB 0.701 69.508 68.868 -0.102 0.000 1.117 11 T HN 0.211 nan 8.240 nan 0.000 0.533 12 F N 0.995 120.899 119.950 -0.077 0.000 2.154 12 F HA -0.046 4.481 4.527 0.000 0.000 0.301 12 F C 2.437 178.197 175.800 -0.066 0.000 1.087 12 F CA 0.944 58.817 58.000 -0.212 0.000 1.274 12 F CB -1.143 37.339 39.000 -0.864 0.000 1.009 12 F HN 0.508 nan 8.300 nan 0.000 0.485 13 N N 0.472 119.259 118.700 0.145 0.000 2.519 13 N HA -0.143 4.598 4.740 0.000 0.000 0.186 13 N C 1.180 176.857 175.510 0.279 0.000 1.062 13 N CA 0.815 54.087 53.050 0.370 0.000 0.910 13 N CB -0.336 38.341 38.487 0.317 0.000 0.958 13 N HN 0.499 nan 8.380 nan 0.000 0.445 14 E N -1.014 119.274 120.200 0.146 0.000 2.479 14 E HA 0.031 4.381 4.350 0.000 0.000 0.193 14 E C -0.458 175.984 176.600 -0.264 0.000 1.049 14 E CA 0.078 56.426 56.400 -0.087 0.000 0.870 14 E CB 0.278 29.837 29.700 -0.236 0.000 0.944 14 E HN 0.319 nan 8.360 nan 0.000 0.492 15 Y N -0.023 120.381 120.300 0.173 0.000 2.524 15 Y HA 0.536 5.086 4.550 0.000 0.000 0.344 15 Y C -0.068 175.964 175.900 0.220 0.000 1.012 15 Y CA -0.854 57.340 58.100 0.157 0.000 1.068 15 Y CB 1.522 40.078 38.460 0.159 0.000 1.249 15 Y HN -0.198 nan 8.280 nan 0.000 0.468 16 L N 2.349 123.757 121.223 0.308 0.000 2.415 16 L HA 0.541 4.881 4.340 0.000 0.000 0.256 16 L C -1.351 175.613 176.870 0.157 0.000 1.010 16 L CA -0.963 53.990 54.840 0.189 0.000 0.826 16 L CB 2.571 44.671 42.059 0.069 0.000 1.405 16 L HN 0.432 nan 8.230 nan 0.000 0.410 17 L N 2.398 123.684 121.223 0.106 0.000 2.307 17 L HA 0.515 4.855 4.340 0.000 0.000 0.282 17 L C -0.550 176.345 176.870 0.041 0.000 1.051 17 L CA -0.372 54.513 54.840 0.075 0.000 0.804 17 L CB 1.755 43.853 42.059 0.066 0.000 1.197 17 L HN 0.381 nan 8.230 nan 0.000 0.431 18 I N 4.322 124.914 120.570 0.036 0.000 2.321 18 I HA 0.290 4.461 4.170 0.000 0.000 0.291 18 I C -1.989 174.138 176.117 0.016 0.000 0.998 18 I CA -1.930 59.383 61.300 0.021 0.000 1.227 18 I CB 1.545 39.559 38.000 0.023 0.000 1.368 18 I HN 0.317 nan 8.210 nan 0.000 0.466 19 P HA 0.044 nan 4.420 nan 0.000 0.267 19 P C 0.059 177.362 177.300 0.006 0.000 1.201 19 P CA 0.022 63.125 63.100 0.005 0.000 0.775 19 P CB 0.606 32.306 31.700 -0.000 0.000 0.854 20 G N 0.944 109.747 108.800 0.005 0.000 3.075 20 G HA2 0.502 4.463 3.960 0.000 0.000 0.253 20 G HA3 0.502 4.463 3.960 0.000 0.000 0.253 20 G C -1.253 173.649 174.900 0.003 0.000 1.353 20 G CA -0.668 44.435 45.100 0.005 0.000 1.051 20 G HN 0.519 nan 8.290 nan 0.000 0.553 21 L N 1.009 122.234 121.223 0.003 0.000 2.418 21 L HA 0.461 4.802 4.340 0.000 0.000 0.274 21 L C 0.238 177.108 176.870 0.000 0.000 1.135 21 L CA -0.074 54.767 54.840 0.001 0.000 0.870 21 L CB 0.558 42.618 42.059 0.002 0.000 1.154 21 L HN 0.200 nan 8.230 nan 0.000 0.462 22 S N 3.326 119.025 115.700 -0.001 0.000 2.438 22 S HA 0.509 4.979 4.470 0.000 0.000 0.293 22 S C 0.111 174.710 174.600 -0.003 0.000 1.141 22 S CA -0.521 57.677 58.200 -0.002 0.000 1.080 22 S CB 0.679 63.877 63.200 -0.003 0.000 0.978 22 S HN 0.828 nan 8.310 nan 0.000 0.479 23 T N -0.833 113.719 114.554 -0.003 0.000 2.881 23 T HA 0.327 4.678 4.350 0.000 0.000 0.278 23 T C 1.733 176.431 174.700 -0.004 0.000 0.982 23 T CA -0.661 61.437 62.100 -0.003 0.000 0.989 23 T CB 0.754 69.621 68.868 -0.003 0.000 1.058 23 T HN 0.392 nan 8.240 nan 0.000 0.529 24 V N -0.879 119.032 119.914 -0.004 0.000 2.720 24 V HA -0.092 4.028 4.120 0.000 0.000 0.256 24 V C 1.874 177.964 176.094 -0.006 0.000 1.082 24 V CA 1.767 64.064 62.300 -0.005 0.000 1.101 24 V CB -1.263 30.557 31.823 -0.005 0.000 0.693 24 V HN 0.957 nan 8.190 nan 0.000 0.479 25 D N -0.690 119.707 120.400 -0.006 0.000 2.355 25 D HA -0.026 4.614 4.640 0.000 0.000 0.218 25 D C 0.850 177.146 176.300 -0.007 0.000 1.004 25 D CA 0.169 54.165 54.000 -0.006 0.000 0.880 25 D CB -0.791 40.006 40.800 -0.006 0.000 0.911 25 D HN 0.494 nan 8.370 nan 0.000 0.528 26 c N 2.442 121.038 118.600 -0.007 0.000 2.168 26 c HA 0.559 5.129 4.570 0.000 0.000 0.333 26 c C 0.185 174.270 174.090 -0.008 0.000 1.106 26 c CA -0.941 55.384 56.329 -0.007 0.000 1.574 26 c CB -2.138 40.368 42.510 -0.006 0.000 2.055 26 c HN 0.335 nan 8.230 nan 0.000 0.473 27 I N 3.539 124.103 120.570 -0.010 0.000 2.689 27 I HA 0.505 4.675 4.170 0.000 0.000 0.299 27 I C -2.134 173.975 176.117 -0.012 0.000 1.059 27 I CA -2.598 58.695 61.300 -0.011 0.000 1.055 27 I CB 1.547 39.540 38.000 -0.012 0.000 1.243 27 I HN 0.103 nan 8.210 nan 0.000 0.425 28 P HA -0.248 nan 4.420 nan 0.000 0.218 28 P C 1.643 178.933 177.300 -0.017 0.000 1.154 28 P CA 2.323 65.415 63.100 -0.013 0.000 0.872 28 P CB 0.053 31.745 31.700 -0.013 0.000 0.790 29 S N -2.258 113.430 115.700 -0.020 0.000 2.474 29 S HA -0.069 4.402 4.470 0.000 0.000 0.235 29 S C 1.597 176.182 174.600 -0.025 0.000 0.997 29 S CA 0.907 59.091 58.200 -0.026 0.000 0.949 29 S CB -0.924 62.258 63.200 -0.030 0.000 0.766 29 S HN 0.108 nan 8.310 nan 0.000 0.517 30 N N 0.967 119.655 118.700 -0.019 0.000 2.280 30 N HA 0.211 4.952 4.740 0.000 0.000 0.192 30 N C -0.361 175.140 175.510 -0.015 0.000 1.109 30 N CA 0.082 53.121 53.050 -0.017 0.000 0.855 30 N CB 0.487 38.966 38.487 -0.014 0.000 0.974 30 N HN 0.265 nan 8.380 nan 0.000 0.482 31 V N 2.390 122.295 119.914 -0.014 0.000 2.555 31 V HA 0.042 4.162 4.120 0.000 0.000 0.286 31 V C 0.409 176.496 176.094 -0.012 0.000 1.044 31 V CA -0.552 61.741 62.300 -0.011 0.000 1.026 31 V CB 0.786 32.603 31.823 -0.010 0.000 0.981 31 V HN 0.173 nan 8.190 nan 0.000 0.480 32 N N 4.952 123.645 118.700 -0.010 0.000 2.437 32 N HA 0.326 5.066 4.740 0.000 0.000 0.259 32 N C -0.087 175.420 175.510 -0.006 0.000 0.983 32 N CA -0.359 52.685 53.050 -0.010 0.000 0.937 32 N CB 1.094 39.573 38.487 -0.012 0.000 1.122 32 N HN 0.605 nan 8.380 nan 0.000 0.499 33 L N 1.538 122.759 121.223 -0.003 0.000 2.791 33 L HA 0.280 4.620 4.340 0.000 0.000 0.239 33 L C 0.294 177.168 176.870 0.007 0.000 1.203 33 L CA -0.233 54.609 54.840 0.004 0.000 1.002 33 L CB -0.238 41.825 42.059 0.005 0.000 1.295 33 L HN 0.396 nan 8.230 nan 0.000 0.504 34 S N 0.020 115.720 115.700 -0.001 0.000 2.579 34 S HA 0.310 4.781 4.470 0.000 0.000 0.275 34 S C 0.314 174.918 174.600 0.007 0.000 1.345 34 S CA 0.228 58.425 58.200 -0.005 0.000 1.031 34 S CB 1.412 64.601 63.200 -0.018 0.000 0.892 34 S HN 0.267 nan 8.310 nan 0.000 0.529 35 T N 2.855 117.416 114.554 0.011 0.000 2.942 35 T HA 0.448 4.798 4.350 0.000 0.000 0.327 35 T C -3.072 171.661 174.700 0.056 0.000 1.360 35 T CA -1.523 60.611 62.100 0.056 0.000 1.055 35 T CB 1.582 70.515 68.868 0.108 0.000 1.261 35 T HN 0.303 nan 8.240 nan 0.000 0.485 36 P HA 0.246 nan 4.420 nan 0.000 0.275 36 P C 0.122 177.530 177.300 0.179 0.000 1.227 36 P CA -0.390 62.820 63.100 0.184 0.000 0.781 36 P CB 1.294 33.234 31.700 0.400 0.000 0.906 37 L N 4.218 125.482 121.223 0.067 0.000 2.388 37 L HA 0.145 4.486 4.340 0.000 0.000 0.209 37 L C 0.473 177.472 176.870 0.214 0.000 1.061 37 L CA 0.941 55.722 54.840 -0.099 0.000 0.834 37 L CB 0.303 42.206 42.059 -0.261 0.000 1.029 37 L HN 0.302 nan 8.230 nan 0.000 0.473 38 V N -2.039 118.052 119.914 0.295 0.000 2.914 38 V HA 0.451 4.571 4.120 0.000 0.000 0.314 38 V C -0.361 175.983 176.094 0.417 0.000 1.084 38 V CA -1.145 61.378 62.300 0.371 0.000 0.963 38 V CB 1.306 33.304 31.823 0.292 0.000 1.025 38 V HN 0.363 nan 8.190 nan 0.000 0.432 39 K N 2.363 122.959 120.400 0.326 0.000 2.440 39 K HA 0.440 4.760 4.320 0.000 0.000 0.270 39 K C -0.693 176.121 176.600 0.357 0.000 0.980 39 K CA 0.150 56.585 56.287 0.246 0.000 0.953 39 K CB 0.279 32.860 32.500 0.135 0.000 0.925 39 K HN 0.986 nan 8.250 nan 0.000 0.497 40 F N -2.667 117.430 119.950 0.245 0.000 2.745 40 F HA 0.361 4.888 4.527 0.000 0.000 0.316 40 F C -1.150 174.801 175.800 0.251 0.000 1.155 40 F CA -1.518 56.603 58.000 0.202 0.000 0.937 40 F CB 0.947 40.043 39.000 0.161 0.000 1.361 40 F HN 0.281 nan 8.300 nan 0.000 0.472 41 Q N 1.244 121.291 119.800 0.411 0.000 2.212 41 Q HA 0.247 4.587 4.340 0.000 0.000 0.238 41 Q C -0.692 175.568 176.000 0.433 0.000 0.955 41 Q CA -0.923 55.066 55.803 0.311 0.000 0.906 41 Q CB 1.784 30.646 28.738 0.206 0.000 1.215 41 Q HN 0.785 nan 8.270 nan 0.000 0.478 42 K N -0.182 120.439 120.400 0.367 0.000 2.511 42 K HA 0.044 4.364 4.320 0.000 0.000 0.280 42 K C 0.683 177.451 176.600 0.281 0.000 1.008 42 K CA 1.279 57.807 56.287 0.402 0.000 1.050 42 K CB -0.210 32.383 32.500 0.155 0.000 0.889 42 K HN 0.803 nan 8.250 nan 0.000 0.484 43 G N 2.435 111.402 108.800 0.278 0.000 2.217 43 G HA2 -0.273 3.687 3.960 0.000 0.000 0.246 43 G HA3 -0.273 3.687 3.960 0.000 0.000 0.246 43 G C -0.072 174.905 174.900 0.129 0.000 0.990 43 G CA 0.393 45.592 45.100 0.164 0.000 0.627 43 G HN 0.655 nan 8.290 nan 0.000 0.522 44 Q N -0.532 119.387 119.800 0.198 0.000 2.207 44 Q HA 0.738 5.078 4.340 0.000 0.000 0.237 44 Q C -0.319 175.556 176.000 -0.210 0.000 0.998 44 Q CA -0.822 55.026 55.803 0.075 0.000 0.951 44 Q CB 0.793 29.635 28.738 0.174 0.000 1.213 44 Q HN 0.221 nan 8.270 nan 0.000 0.499 45 Q N 0.216 119.795 119.800 -0.368 0.000 2.387 45 Q HA 0.353 4.694 4.340 0.000 0.000 0.273 45 Q C -0.869 174.721 176.000 -0.684 0.000 1.089 45 Q CA -0.466 54.938 55.803 -0.666 0.000 0.824 45 Q CB 2.196 30.738 28.738 -0.326 0.000 1.367 45 Q HN 0.608 nan 8.270 nan 0.000 0.443 46 S N 0.387 115.611 115.700 -0.792 0.000 2.572 46 S HA 0.004 4.475 4.470 0.000 0.000 0.279 46 S C 0.862 175.417 174.600 -0.075 0.000 1.341 46 S CA 0.082 58.154 58.200 -0.213 0.000 1.043 46 S CB 0.448 63.664 63.200 0.027 0.000 0.887 46 S HN 0.488 nan 8.310 nan 0.000 0.516 47 E N 2.185 122.407 120.200 0.035 0.000 2.274 47 E HA 0.078 4.429 4.350 0.000 0.000 0.194 47 E C -0.218 176.387 176.600 0.008 0.000 0.996 47 E CA 0.760 57.174 56.400 0.023 0.000 0.840 47 E CB 0.074 29.808 29.700 0.056 0.000 0.772 47 E HN 0.567 nan 8.360 nan 0.000 0.491 48 I N 1.559 122.140 120.570 0.019 0.000 2.478 48 I HA 0.233 4.404 4.170 0.000 0.000 0.287 48 I C -0.839 175.261 176.117 -0.028 0.000 1.042 48 I CA -0.655 60.640 61.300 -0.009 0.000 1.067 48 I CB 1.652 39.650 38.000 -0.004 0.000 1.233 48 I HN -0.109 nan 8.210 nan 0.000 0.431 49 N N 7.457 126.128 118.700 -0.050 0.000 2.399 49 N HA 0.513 5.253 4.740 0.000 0.000 0.280 49 N C -0.751 174.717 175.510 -0.070 0.000 1.008 49 N CA -0.599 52.417 53.050 -0.057 0.000 0.894 49 N CB 2.763 41.216 38.487 -0.057 0.000 1.273 49 N HN 0.383 nan 8.380 nan 0.000 0.486 50 L N 1.749 122.915 121.223 -0.096 0.000 2.452 50 L HA 0.213 4.553 4.340 0.000 0.000 0.267 50 L C 1.719 178.561 176.870 -0.047 0.000 1.188 50 L CA -0.064 54.719 54.840 -0.096 0.000 0.821 50 L CB 0.827 42.801 42.059 -0.141 0.000 1.102 50 L HN 0.386 nan 8.230 nan 0.000 0.470 51 K N 1.994 122.376 120.400 -0.031 0.000 2.356 51 K HA 0.226 4.546 4.320 0.000 0.000 0.195 51 K C 0.019 176.619 176.600 -0.001 0.000 1.037 51 K CA 0.512 56.792 56.287 -0.011 0.000 1.014 51 K CB 0.264 32.764 32.500 0.001 0.000 0.815 51 K HN 0.542 nan 8.250 nan 0.000 0.507 52 I N -2.493 118.078 120.570 0.001 0.000 2.686 52 I HA 0.323 4.494 4.170 0.000 0.000 0.295 52 I C -2.642 173.492 176.117 0.027 0.000 1.114 52 I CA -2.667 58.644 61.300 0.019 0.000 1.038 52 I CB 2.515 40.536 38.000 0.034 0.000 1.238 52 I HN -0.246 nan 8.210 nan 0.000 0.420 53 P HA 0.180 nan 4.420 nan 0.000 0.271 53 P C -0.633 176.748 177.300 0.136 0.000 1.535 53 P CA 0.314 63.472 63.100 0.097 0.000 0.820 53 P CB -0.126 31.629 31.700 0.091 0.000 1.606 54 L N 0.502 121.801 121.223 0.126 0.000 2.341 54 L HA 0.588 4.929 4.340 0.000 0.000 0.278 54 L C 0.269 177.268 176.870 0.215 0.000 1.005 54 L CA -1.225 53.739 54.840 0.207 0.000 0.818 54 L CB 2.446 44.664 42.059 0.266 0.000 1.259 54 L HN -0.216 nan 8.230 nan 0.000 0.418 55 V N -0.421 119.659 119.914 0.276 0.000 2.789 55 V HA 0.718 4.838 4.120 0.000 0.000 0.311 55 V C -0.006 176.210 176.094 0.204 0.000 1.073 55 V CA -0.632 61.788 62.300 0.201 0.000 0.921 55 V CB 1.846 33.868 31.823 0.330 0.000 1.009 55 V HN 0.817 nan 8.190 nan 0.000 0.426 56 S N 3.345 119.009 115.700 -0.059 0.000 2.562 56 S HA 0.815 5.285 4.470 0.000 0.000 0.275 56 S C 0.486 175.176 174.600 0.150 0.000 1.281 56 S CA -0.063 58.063 58.200 -0.124 0.000 1.045 56 S CB 1.239 64.109 63.200 -0.551 0.000 0.962 56 S HN 2.160 nan 8.310 nan 0.000 0.503 57 A N 2.636 125.567 122.820 0.184 0.000 2.507 57 A HA 0.317 4.637 4.320 0.000 0.000 0.235 57 A C 0.582 178.257 177.584 0.151 0.000 1.070 57 A CA -0.476 51.656 52.037 0.158 0.000 0.768 57 A CB -0.489 18.603 19.000 0.153 0.000 1.011 57 A HN 0.909 nan 8.150 nan 0.000 0.502 58 I N 1.966 122.615 120.570 0.132 0.000 2.270 58 I HA 0.123 4.293 4.170 0.000 0.000 0.294 58 I C -0.198 175.989 176.117 0.117 0.000 1.164 58 I CA 0.691 62.089 61.300 0.163 0.000 1.680 58 I CB -1.076 36.999 38.000 0.126 0.000 1.494 58 I HN 0.499 nan 8.210 nan 0.000 0.767 59 M N 2.484 122.129 119.600 0.075 0.000 2.446 59 M HA 0.293 4.774 4.480 0.000 0.000 0.294 59 M C 0.624 176.693 176.300 -0.385 0.000 1.158 59 M CA -0.568 54.669 55.300 -0.106 0.000 0.899 59 M CB 2.673 35.194 32.600 -0.132 0.000 1.687 59 M HN 0.245 nan 8.290 nan 0.000 0.455 60 Q N 0.331 119.688 119.800 -0.739 0.000 2.135 60 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 60 Q C 1.517 176.956 176.000 -0.936 0.000 0.981 60 Q CA 1.923 56.859 55.803 -1.445 0.000 0.856 60 Q CB -0.209 28.090 28.738 -0.731 0.000 0.902 60 Q HN 0.856 nan 8.270 nan 0.000 0.425 61 S N -1.169 113.960 115.700 -0.952 0.000 2.671 61 S HA 0.149 4.619 4.470 0.000 0.000 0.220 61 S C 1.256 175.634 174.600 -0.370 0.000 0.951 61 S CA -0.102 57.541 58.200 -0.929 0.000 0.932 61 S CB 0.559 62.835 63.200 -1.539 0.000 0.777 61 S HN 0.103 nan 8.310 nan 0.000 0.508 62 V N -0.284 119.484 119.914 -0.243 0.000 3.442 62 V HA 0.274 4.394 4.120 0.000 0.000 0.205 62 V C 0.538 176.627 176.094 -0.008 0.000 1.320 62 V CA 0.212 62.475 62.300 -0.061 0.000 1.306 62 V CB -0.052 31.787 31.823 0.027 0.000 1.267 62 V HN 0.371 nan 8.190 nan 0.000 0.538 63 S N 1.854 117.583 115.700 0.048 0.000 3.170 63 S HA 0.624 5.094 4.470 0.000 0.000 0.257 63 S C 0.318 175.059 174.600 0.236 0.000 1.284 63 S CA 0.072 58.338 58.200 0.109 0.000 0.973 63 S CB 0.409 63.686 63.200 0.128 0.000 1.330 63 S HN 0.595 nan 8.310 nan 0.000 0.493 64 G N 1.581 110.476 108.800 0.158 0.000 2.642 64 G HA2 0.384 4.344 3.960 0.000 0.000 0.291 64 G HA3 0.384 4.344 3.960 0.000 0.000 0.291 64 G C 0.897 175.818 174.900 0.035 0.000 1.345 64 G CA -0.621 44.589 45.100 0.182 0.000 1.043 64 G HN 0.463 nan 8.290 nan 0.000 0.528 65 E N 0.126 120.331 120.200 0.008 0.000 2.077 65 E HA -0.156 4.195 4.350 0.000 0.000 0.193 65 E C 1.850 178.381 176.600 -0.115 0.000 0.989 65 E CA 1.078 57.444 56.400 -0.056 0.000 0.800 65 E CB -0.303 29.378 29.700 -0.032 0.000 0.746 65 E HN 0.544 nan 8.360 nan 0.000 0.452 66 K N -0.047 120.306 120.400 -0.078 0.000 2.057 66 K HA -0.118 4.202 4.320 0.000 0.000 0.207 66 K C 2.258 178.781 176.600 -0.128 0.000 1.049 66 K CA 1.765 57.985 56.287 -0.112 0.000 0.931 66 K CB -0.262 32.217 32.500 -0.035 0.000 0.714 66 K HN 0.076 nan 8.250 nan 0.000 0.440 67 M N 1.207 120.760 119.600 -0.078 0.000 2.086 67 M HA -0.101 4.379 4.480 0.000 0.000 0.261 67 M C 2.050 178.245 176.300 -0.175 0.000 1.067 67 M CA 1.745 56.990 55.300 -0.090 0.000 1.116 67 M CB -0.430 32.134 32.600 -0.060 0.000 1.348 67 M HN 0.122 nan 8.290 nan 0.000 0.407 68 A N -0.003 122.711 122.820 -0.177 0.000 1.940 68 A HA -0.150 4.170 4.320 0.000 0.000 0.219 68 A C 2.216 179.615 177.584 -0.309 0.000 1.176 68 A CA 2.111 54.016 52.037 -0.219 0.000 0.631 68 A CB -1.148 17.747 19.000 -0.174 0.000 0.814 68 A HN 0.628 nan 8.150 nan 0.000 0.446 69 I N -0.636 119.707 120.570 -0.378 0.000 2.233 69 I HA -0.198 3.972 4.170 0.000 0.000 0.243 69 I C 2.966 178.739 176.117 -0.573 0.000 1.093 69 I CA 0.911 61.842 61.300 -0.614 0.000 1.380 69 I CB -0.334 37.224 38.000 -0.737 0.000 1.067 69 I HN 0.339 nan 8.210 nan 0.000 0.413 70 A N 0.645 123.249 122.820 -0.359 0.000 1.902 70 A HA -0.213 4.108 4.320 0.000 0.000 0.217 70 A C 2.225 179.683 177.584 -0.211 0.000 1.181 70 A CA 1.569 53.457 52.037 -0.247 0.000 0.623 70 A CB -0.714 18.198 19.000 -0.146 0.000 0.818 70 A HN 0.372 nan 8.150 nan 0.000 0.443 71 L N -0.494 120.603 121.223 -0.209 0.000 2.072 71 L HA 0.108 4.448 4.340 0.000 0.000 0.205 71 L C 2.644 179.412 176.870 -0.171 0.000 1.079 71 L CA 1.964 56.710 54.840 -0.157 0.000 0.752 71 L CB -0.921 41.003 42.059 -0.226 0.000 0.906 71 L HN 0.321 nan 8.230 nan 0.000 0.436 72 A N -0.458 122.205 122.820 -0.262 0.000 1.972 72 A HA -0.216 4.104 4.320 0.000 0.000 0.219 72 A C 2.404 179.879 177.584 -0.181 0.000 1.169 72 A CA 1.630 53.535 52.037 -0.221 0.000 0.635 72 A CB -0.547 18.289 19.000 -0.274 0.000 0.810 72 A HN 0.483 nan 8.150 nan 0.000 0.446 73 R N -0.477 119.832 120.500 -0.319 0.000 2.152 73 R HA -0.080 4.260 4.340 0.000 0.000 0.232 73 R C 1.085 177.365 176.300 -0.033 0.000 1.117 73 R CA 1.263 57.274 56.100 -0.149 0.000 0.981 73 R CB -0.049 30.135 30.300 -0.194 0.000 0.870 73 R HN 0.440 nan 8.270 nan 0.000 0.451 74 E N -1.126 119.044 120.200 -0.050 0.000 2.479 74 E HA 0.100 4.450 4.350 0.000 0.000 0.193 74 E C 1.028 177.633 176.600 0.009 0.000 1.049 74 E CA 0.620 57.017 56.400 -0.006 0.000 0.870 74 E CB 1.165 30.865 29.700 0.000 0.000 0.944 74 E HN 0.511 nan 8.360 nan 0.000 0.492 75 G N 0.412 109.210 108.800 -0.004 0.000 2.184 75 G HA2 -0.182 3.778 3.960 0.000 0.000 0.206 75 G HA3 -0.182 3.778 3.960 0.000 0.000 0.206 75 G C 0.641 175.527 174.900 -0.023 0.000 0.995 75 G CA -0.123 44.975 45.100 -0.002 0.000 0.651 75 G HN 0.535 nan 8.290 nan 0.000 0.511 76 G N -0.844 107.937 108.800 -0.032 0.000 2.671 76 G HA2 0.767 4.727 3.960 0.000 0.000 0.275 76 G HA3 0.767 4.727 3.960 0.000 0.000 0.275 76 G C -0.624 174.206 174.900 -0.116 0.000 1.368 76 G CA -0.384 44.686 45.100 -0.050 0.000 1.044 76 G HN 0.936 nan 8.290 nan 0.000 0.543 77 I N -1.010 119.471 120.570 -0.149 0.000 2.802 77 I HA 0.494 4.664 4.170 0.000 0.000 0.298 77 I C -0.667 175.300 176.117 -0.249 0.000 1.176 77 I CA -0.608 60.551 61.300 -0.233 0.000 1.025 77 I CB 2.309 40.121 38.000 -0.312 0.000 1.243 77 I HN 0.452 nan 8.210 nan 0.000 0.424 78 S N 5.148 120.670 115.700 -0.297 0.000 2.549 78 S HA 0.597 5.067 4.470 0.000 0.000 0.297 78 S C -0.988 173.437 174.600 -0.292 0.000 1.115 78 S CA -0.311 57.762 58.200 -0.212 0.000 1.059 78 S CB 1.224 64.312 63.200 -0.187 0.000 1.046 78 S HN 0.349 nan 8.310 nan 0.000 0.506 79 F N 2.519 122.457 119.950 -0.020 0.000 2.307 79 F HA 0.390 4.917 4.527 0.000 0.000 0.369 79 F C 0.211 176.033 175.800 0.036 0.000 1.076 79 F CA -0.874 57.143 58.000 0.028 0.000 1.149 79 F CB 0.406 39.455 39.000 0.083 0.000 1.410 79 F HN 0.329 nan 8.300 nan 0.000 0.481 80 I N 4.458 125.073 120.570 0.076 0.000 2.906 80 I HA -0.195 3.975 4.170 0.000 0.000 0.301 80 I C 0.554 176.695 176.117 0.041 0.000 1.221 80 I CA 0.082 61.392 61.300 0.016 0.000 1.435 80 I CB -0.908 37.021 38.000 -0.119 0.000 1.345 80 I HN 0.331 nan 8.210 nan 0.000 0.558 81 F N 3.983 123.934 119.950 0.002 0.000 2.602 81 F HA 0.421 4.948 4.527 0.000 0.000 0.367 81 F C 1.267 177.020 175.800 -0.078 0.000 1.126 81 F CA -0.901 57.083 58.000 -0.026 0.000 1.321 81 F CB -0.142 38.825 39.000 -0.055 0.000 1.094 81 F HN 0.509 nan 8.300 nan 0.000 0.594 82 G N 0.629 109.443 108.800 0.024 0.000 3.126 82 G HA2 0.054 4.014 3.960 0.000 0.000 0.224 82 G HA3 0.054 4.014 3.960 0.000 0.000 0.224 82 G C 0.324 175.050 174.900 -0.290 0.000 1.142 82 G CA 0.234 45.266 45.100 -0.114 0.000 0.759 82 G HN 0.824 nan 8.290 nan 0.000 0.550 83 S N 0.534 116.094 115.700 -0.234 0.000 3.811 83 S HA 0.434 4.904 4.470 0.000 0.000 0.205 83 S C 0.177 174.057 174.600 -1.200 0.000 1.445 83 S CA -0.581 57.175 58.200 -0.741 0.000 1.097 83 S CB -0.505 62.650 63.200 -0.075 0.000 1.350 83 S HN 0.696 nan 8.310 nan 0.000 0.471 84 Q N -0.787 118.127 119.800 -1.477 0.000 2.738 84 Q HA 0.518 4.858 4.340 0.000 0.000 0.301 84 Q C -0.875 174.758 176.000 -0.612 0.000 0.901 84 Q CA -1.157 53.999 55.803 -1.079 0.000 0.756 84 Q CB 0.377 28.865 28.738 -0.418 0.000 1.463 84 Q HN 0.303 nan 8.270 nan 0.000 0.432 85 S N -0.153 115.451 115.700 -0.159 0.000 2.573 85 S HA 0.154 4.624 4.470 0.000 0.000 0.277 85 S C 1.144 175.738 174.600 -0.009 0.000 1.346 85 S CA -0.396 57.856 58.200 0.086 0.000 1.034 85 S CB 0.088 63.355 63.200 0.113 0.000 0.879 85 S HN 0.619 nan 8.310 nan 0.000 0.528 86 I N 1.175 121.773 120.570 0.046 0.000 2.226 86 I HA -0.175 3.995 4.170 0.000 0.000 0.245 86 I C 2.421 178.532 176.117 -0.009 0.000 1.100 86 I CA 1.581 62.889 61.300 0.014 0.000 1.374 86 I CB -0.530 37.494 38.000 0.039 0.000 1.057 86 I HN 0.659 nan 8.210 nan 0.000 0.413 87 E N 0.297 120.499 120.200 0.003 0.000 2.077 87 E HA -0.192 4.158 4.350 0.000 0.000 0.193 87 E C 2.295 178.877 176.600 -0.029 0.000 0.989 87 E CA 1.383 57.779 56.400 -0.007 0.000 0.800 87 E CB -0.394 29.310 29.700 0.006 0.000 0.746 87 E HN 0.235 nan 8.360 nan 0.000 0.452 88 S N -0.117 115.558 115.700 -0.042 0.000 2.383 88 S HA -0.226 4.244 4.470 0.000 0.000 0.227 88 S C 2.025 176.543 174.600 -0.136 0.000 1.026 88 S CA 1.561 59.718 58.200 -0.072 0.000 0.981 88 S CB -0.110 63.046 63.200 -0.073 0.000 0.818 88 S HN 0.336 nan 8.310 nan 0.000 0.472 89 Q N 0.121 119.814 119.800 -0.178 0.000 2.083 89 Q HA 0.006 4.347 4.340 0.000 0.000 0.198 89 Q C 2.183 178.107 176.000 -0.126 0.000 0.969 89 Q CA 1.296 56.959 55.803 -0.233 0.000 0.838 89 Q CB -0.465 28.131 28.738 -0.237 0.000 0.900 89 Q HN 0.634 nan 8.270 nan 0.000 0.436 90 A N 0.762 123.542 122.820 -0.067 0.000 1.972 90 A HA -0.110 4.210 4.320 0.000 0.000 0.219 90 A C 2.246 179.836 177.584 0.009 0.000 1.169 90 A CA 1.579 53.605 52.037 -0.018 0.000 0.635 90 A CB -0.855 18.142 19.000 -0.005 0.000 0.810 90 A HN 0.560 nan 8.150 nan 0.000 0.446 91 A N -0.414 122.399 122.820 -0.012 0.000 1.902 91 A HA -0.117 4.203 4.320 0.000 0.000 0.217 91 A C 2.251 179.863 177.584 0.047 0.000 1.181 91 A CA 1.769 53.819 52.037 0.022 0.000 0.623 91 A CB -0.524 18.476 19.000 -0.001 0.000 0.818 91 A HN 0.536 nan 8.150 nan 0.000 0.443 92 M N -0.810 118.778 119.600 -0.019 0.000 2.117 92 M HA -0.123 4.357 4.480 0.000 0.000 0.262 92 M C 2.133 178.426 176.300 -0.011 0.000 1.065 92 M CA 1.340 56.622 55.300 -0.030 0.000 1.114 92 M CB -0.507 32.026 32.600 -0.112 0.000 1.361 92 M HN 0.251 nan 8.290 nan 0.000 0.408 93 V N -0.386 119.519 119.914 -0.015 0.000 2.295 93 V HA -0.308 3.812 4.120 0.000 0.000 0.246 93 V C 2.275 178.391 176.094 0.036 0.000 1.049 93 V CA 2.413 64.710 62.300 -0.006 0.000 1.024 93 V CB -0.979 30.840 31.823 -0.006 0.000 0.648 93 V HN 0.484 nan 8.190 nan 0.000 0.447 94 H N 0.585 119.650 119.070 -0.008 0.000 2.352 94 H HA -0.142 4.414 4.556 0.001 0.000 0.299 94 H C 2.143 177.493 175.328 0.037 0.000 1.097 94 H CA 1.988 58.043 56.048 0.012 0.000 1.311 94 H CB -0.241 29.527 29.762 0.011 0.000 1.377 94 H HN 0.368 nan 8.280 nan 0.000 0.504 95 A N -0.209 122.667 122.820 0.093 0.000 1.933 95 A HA -0.123 4.198 4.320 0.000 0.000 0.218 95 A C 2.641 180.273 177.584 0.081 0.000 1.175 95 A CA 1.722 53.812 52.037 0.088 0.000 0.628 95 A CB -0.811 18.256 19.000 0.112 0.000 0.814 95 A HN 0.342 nan 8.150 nan 0.000 0.444 96 V N 0.227 120.159 119.914 0.030 0.000 2.379 96 V HA -0.168 3.952 4.120 0.000 0.000 0.245 96 V C 2.370 178.512 176.094 0.080 0.000 1.044 96 V CA 1.904 64.225 62.300 0.035 0.000 1.036 96 V CB -0.525 31.280 31.823 -0.030 0.000 0.664 96 V HN 0.386 nan 8.190 nan 0.000 0.453 97 K N 0.820 121.214 120.400 -0.010 0.000 2.211 97 K HA -0.071 4.250 4.320 0.000 0.000 0.203 97 K C 0.930 177.484 176.600 -0.077 0.000 1.050 97 K CA 1.054 57.314 56.287 -0.045 0.000 0.945 97 K CB -0.473 31.975 32.500 -0.087 0.000 0.732 97 K HN 0.507 nan 8.250 nan 0.000 0.451 98 N N -0.250 118.381 118.700 -0.114 0.000 2.389 98 N HA 0.077 4.817 4.740 0.000 0.000 0.260 98 N C 0.406 175.925 175.510 0.016 0.000 1.191 98 N CA -0.188 52.795 53.050 -0.112 0.000 0.885 98 N CB 0.027 38.354 38.487 -0.266 0.000 1.162 98 N HN -0.039 nan 8.380 nan 0.000 0.512 99 F N 1.507 121.432 119.950 -0.042 0.000 2.259 99 F HA 0.062 4.589 4.527 0.000 0.000 0.298 99 F C 1.416 177.213 175.800 -0.004 0.000 1.088 99 F CA 1.251 59.261 58.000 0.017 0.000 1.358 99 F CB 0.346 39.420 39.000 0.123 0.000 1.040 99 F HN -0.076 nan 8.300 nan 0.000 0.505 100 K N 0.513 120.888 120.400 -0.043 0.000 2.505 100 K HA 0.244 4.564 4.320 0.000 0.000 0.192 100 K C 0.896 177.406 176.600 -0.150 0.000 1.025 100 K CA 0.146 56.346 56.287 -0.146 0.000 1.086 100 K CB -0.152 32.264 32.500 -0.140 0.000 0.840 100 K HN 0.207 nan 8.250 nan 0.000 0.514 223 N N 2.647 121.442 118.700 0.158 0.000 2.273 223 N HA 0.058 4.799 4.740 0.000 0.000 0.231 223 N C -0.221 175.330 175.510 0.069 0.000 1.134 223 N CA 0.072 53.173 53.050 0.086 0.000 0.856 223 N CB 1.089 39.611 38.487 0.059 0.000 1.068 223 N HN 0.569 nan 8.380 nan 0.000 0.510 224 E N 0.460 120.713 120.200 0.089 0.000 2.414 224 E HA 0.079 4.429 4.350 0.000 0.000 0.263 224 E C -0.291 176.365 176.600 0.093 0.000 1.000 224 E CA -0.411 56.063 56.400 0.124 0.000 0.914 224 E CB 0.953 30.776 29.700 0.206 0.000 0.948 224 E HN -0.067 nan 8.360 nan 0.000 0.444 225 L N 5.221 126.503 121.223 0.098 0.000 2.255 225 L HA 0.326 4.666 4.340 0.000 0.000 0.289 225 L C -0.751 176.169 176.870 0.085 0.000 1.046 225 L CA -0.485 54.385 54.840 0.050 0.000 0.816 225 L CB 0.916 42.974 42.059 -0.002 0.000 1.197 225 L HN 0.609 nan 8.230 nan 0.000 0.427 226 V N 1.327 121.260 119.914 0.031 0.000 3.167 226 V HA 0.804 4.924 4.120 0.000 0.000 0.310 226 V C -0.646 175.432 176.094 -0.026 0.000 1.207 226 V CA -0.818 61.480 62.300 -0.003 0.000 1.059 226 V CB 1.804 33.591 31.823 -0.059 0.000 1.079 226 V HN 0.728 nan 8.190 nan 0.000 0.446 227 D N 0.364 120.740 120.400 -0.040 0.000 2.511 227 D HA 0.337 4.977 4.640 0.000 0.000 0.276 227 D C 1.395 177.670 176.300 -0.041 0.000 1.220 227 D CA 0.187 54.165 54.000 -0.037 0.000 1.077 227 D CB 0.530 41.309 40.800 -0.036 0.000 1.126 227 D HN 0.817 nan 8.370 nan 0.000 0.583 228 S N -1.640 114.040 115.700 -0.033 0.000 2.469 228 S HA -0.218 4.253 4.470 0.000 0.000 0.238 228 S C 1.287 175.864 174.600 -0.039 0.000 0.998 228 S CA 0.830 59.011 58.200 -0.032 0.000 0.957 228 S CB -0.633 62.553 63.200 -0.023 0.000 0.764 228 S HN 0.548 nan 8.310 nan 0.000 0.514 229 Q N 0.258 120.030 119.800 -0.047 0.000 2.280 229 Q HA 0.252 4.592 4.340 0.000 0.000 0.201 229 Q C -0.267 175.686 176.000 -0.079 0.000 0.890 229 Q CA -0.288 55.482 55.803 -0.055 0.000 0.947 229 Q CB 0.214 28.922 28.738 -0.050 0.000 1.081 229 Q HN 0.238 nan 8.270 nan 0.000 0.502 230 K N -0.272 120.076 120.400 -0.087 0.000 3.341 230 K HA -0.170 4.151 4.320 0.000 0.000 0.305 230 K C -0.676 175.803 176.600 -0.201 0.000 1.270 230 K CA 0.825 57.037 56.287 -0.125 0.000 0.897 230 K CB -1.487 30.942 32.500 -0.118 0.000 1.264 230 K HN 0.297 nan 8.250 nan 0.000 0.468 231 R N 0.120 120.520 120.500 -0.166 0.000 2.404 231 R HA 0.334 4.675 4.340 0.000 0.000 0.291 231 R C 0.095 176.304 176.300 -0.153 0.000 1.025 231 R CA -0.757 55.222 56.100 -0.202 0.000 0.991 231 R CB 0.348 30.582 30.300 -0.109 0.000 1.053 231 R HN -0.087 nan 8.270 nan 0.000 0.479 232 Y N 1.981 122.265 120.300 -0.027 0.000 2.702 232 Y HA -0.037 4.514 4.550 0.000 0.000 0.336 232 Y C 0.806 176.659 175.900 -0.077 0.000 1.235 232 Y CA 0.154 58.222 58.100 -0.053 0.000 1.492 232 Y CB 0.143 38.565 38.460 -0.064 0.000 1.308 232 Y HN 0.258 nan 8.280 nan 0.000 0.589 233 L N 3.399 124.671 121.223 0.081 0.000 2.418 233 L HA 0.589 4.930 4.340 0.000 0.000 0.265 233 L C -0.131 176.690 176.870 -0.082 0.000 1.143 233 L CA -0.695 54.129 54.840 -0.026 0.000 0.809 233 L CB 1.106 43.128 42.059 -0.062 0.000 1.124 233 L HN 0.452 nan 8.230 nan 0.000 0.456 234 V N 1.042 120.878 119.914 -0.131 0.000 3.048 234 V HA 0.815 4.936 4.120 0.000 0.000 0.303 234 V C -0.295 175.641 176.094 -0.263 0.000 1.214 234 V CA -0.181 62.001 62.300 -0.198 0.000 0.984 234 V CB 2.253 33.998 31.823 -0.129 0.000 1.054 234 V HN 0.824 nan 8.190 nan 0.000 0.430 235 G N 2.800 111.338 108.800 -0.438 0.000 2.597 235 G HA2 0.959 4.919 3.960 0.000 0.000 0.317 235 G HA3 0.959 4.919 3.960 0.000 0.000 0.317 235 G C -0.876 173.920 174.900 -0.174 0.000 1.230 235 G CA -0.294 44.516 45.100 -0.483 0.000 0.996 235 G HN 1.640 nan 8.290 nan 0.000 0.490 236 A N -0.925 121.943 122.820 0.080 0.000 2.488 236 A HA 0.807 5.128 4.320 0.000 0.000 0.298 236 A C 0.036 177.769 177.584 0.248 0.000 1.044 236 A CA 0.008 52.124 52.037 0.132 0.000 0.693 236 A CB 1.484 20.505 19.000 0.036 0.000 1.272 236 A HN 1.607 nan 8.150 nan 0.000 0.402 237 G N 0.672 109.595 108.800 0.206 0.000 2.444 237 G HA2 0.615 4.575 3.960 0.000 0.000 0.268 237 G HA3 0.615 4.575 3.960 0.000 0.000 0.268 237 G C -0.035 174.929 174.900 0.106 0.000 1.203 237 G CA -0.086 45.114 45.100 0.167 0.000 0.835 237 G HN 1.486 nan 8.290 nan 0.000 0.543 238 I N -1.151 119.478 120.570 0.099 0.000 3.042 238 I HA 0.718 4.889 4.170 0.000 0.000 0.310 238 I C -0.894 175.284 176.117 0.102 0.000 1.117 238 I CA -1.542 59.818 61.300 0.101 0.000 1.003 238 I CB 2.793 40.861 38.000 0.114 0.000 1.228 238 I HN 0.572 nan 8.210 nan 0.000 0.443 239 N N -0.482 118.297 118.700 0.131 0.000 2.457 239 N HA 0.441 5.181 4.740 0.000 0.000 0.290 239 N C 0.291 175.900 175.510 0.165 0.000 1.232 239 N CA -0.226 52.900 53.050 0.126 0.000 0.852 239 N CB 1.289 39.860 38.487 0.140 0.000 1.313 239 N HN 0.713 nan 8.380 nan 0.000 0.522 240 T N -3.272 111.356 114.554 0.124 0.000 3.194 240 T HA 0.213 4.563 4.350 0.000 0.000 0.251 240 T C 0.802 175.651 174.700 0.248 0.000 1.132 240 T CA 0.098 62.314 62.100 0.193 0.000 1.028 240 T CB -0.239 68.697 68.868 0.114 0.000 0.976 240 T HN 0.338 nan 8.240 nan 0.000 0.535 241 R N 2.111 122.685 120.500 0.123 0.000 2.040 241 R HA 0.138 4.479 4.340 0.000 0.000 0.209 241 R C 1.055 177.262 176.300 -0.156 0.000 1.281 241 R CA 1.289 57.360 56.100 -0.048 0.000 1.064 241 R CB -0.701 29.542 30.300 -0.094 0.000 0.950 241 R HN 0.585 nan 8.270 nan 0.000 0.462 242 D N 1.276 121.622 120.400 -0.091 0.000 2.460 242 D HA -0.014 4.626 4.640 0.000 0.000 0.229 242 D C 1.275 177.450 176.300 -0.207 0.000 1.170 242 D CA -0.376 53.514 54.000 -0.183 0.000 0.827 242 D CB -0.586 40.182 40.800 -0.053 0.000 0.973 242 D HN 0.219 nan 8.370 nan 0.000 0.496 243 F N 0.383 120.240 119.950 -0.156 0.000 2.216 243 F HA 0.069 4.596 4.527 0.001 0.000 0.300 243 F C 1.895 177.455 175.800 -0.400 0.000 1.085 243 F CA 0.346 58.230 58.000 -0.195 0.000 1.326 243 F CB -0.521 38.383 39.000 -0.161 0.000 1.027 243 F HN -0.144 nan 8.300 nan 0.000 0.497 244 R N 0.392 120.226 120.500 -1.110 0.000 2.152 244 R HA -0.118 4.223 4.340 0.000 0.000 0.232 244 R C 1.545 177.660 176.300 -0.307 0.000 1.117 244 R CA 1.700 57.172 56.100 -1.047 0.000 0.981 244 R CB -0.334 29.388 30.300 -0.963 0.000 0.870 244 R HN 0.371 nan 8.270 nan 0.000 0.451 245 E N -0.646 119.429 120.200 -0.209 0.000 2.206 245 E HA 0.056 4.407 4.350 0.000 0.000 0.195 245 E C 1.722 178.339 176.600 0.029 0.000 0.935 245 E CA 0.331 56.705 56.400 -0.042 0.000 0.875 245 E CB 0.023 29.690 29.700 -0.055 0.000 0.841 245 E HN 0.089 nan 8.360 nan 0.000 0.477 246 R N 0.633 121.145 120.500 0.020 0.000 2.075 246 R HA -0.068 4.272 4.340 0.000 0.000 0.232 246 R C 1.899 178.269 176.300 0.116 0.000 1.126 246 R CA 1.121 57.261 56.100 0.067 0.000 0.963 246 R CB -0.190 30.154 30.300 0.073 0.000 0.858 246 R HN 0.046 nan 8.270 nan 0.000 0.435 247 V N 1.486 121.509 119.914 0.181 0.000 2.255 247 V HA -0.165 3.955 4.120 0.000 0.000 0.247 247 V C -0.905 175.342 176.094 0.256 0.000 1.051 247 V CA 1.920 64.374 62.300 0.255 0.000 1.018 247 V CB -1.099 31.003 31.823 0.464 0.000 0.641 247 V HN 0.328 nan 8.190 nan 0.000 0.445 248 P HA -0.167 nan 4.420 nan 0.000 0.215 248 P C 1.703 179.109 177.300 0.177 0.000 1.153 248 P CA 2.071 65.364 63.100 0.322 0.000 0.853 248 P CB -0.163 31.731 31.700 0.322 0.000 0.788 249 A N -0.726 122.172 122.820 0.130 0.000 1.902 249 A HA -0.162 4.158 4.320 0.000 0.000 0.217 249 A C 2.190 179.811 177.584 0.062 0.000 1.181 249 A CA 1.442 53.527 52.037 0.080 0.000 0.623 249 A CB -1.633 17.401 19.000 0.057 0.000 0.818 249 A HN 0.113 nan 8.150 nan 0.000 0.443 250 L N -0.638 120.622 121.223 0.062 0.000 2.093 250 L HA -0.130 4.210 4.340 0.000 0.000 0.208 250 L C 2.490 179.375 176.870 0.024 0.000 1.085 250 L CA 0.833 55.696 54.840 0.037 0.000 0.755 250 L CB -0.569 41.513 42.059 0.038 0.000 0.904 250 L HN 0.237 nan 8.230 nan 0.000 0.435 251 V N -0.198 119.726 119.914 0.017 0.000 2.307 251 V HA -0.215 3.905 4.120 0.000 0.000 0.245 251 V C 2.545 178.652 176.094 0.022 0.000 1.045 251 V CA 1.599 63.882 62.300 -0.027 0.000 1.024 251 V CB -0.468 31.292 31.823 -0.105 0.000 0.651 251 V HN 0.444 nan 8.190 nan 0.000 0.449 252 E N 0.841 121.076 120.200 0.059 0.000 2.110 252 E HA -0.175 4.175 4.350 0.000 0.000 0.193 252 E C 2.284 178.931 176.600 0.078 0.000 0.988 252 E CA 1.499 57.940 56.400 0.069 0.000 0.804 252 E CB -0.653 29.090 29.700 0.071 0.000 0.745 252 E HN 0.578 nan 8.360 nan 0.000 0.458 253 A N 0.308 123.175 122.820 0.078 0.000 2.121 253 A HA 0.128 4.448 4.320 0.000 0.000 0.218 253 A C 1.793 179.442 177.584 0.109 0.000 1.154 253 A CA 1.579 53.692 52.037 0.127 0.000 0.679 253 A CB -0.329 18.726 19.000 0.093 0.000 0.795 253 A HN 0.361 nan 8.150 nan 0.000 0.458 254 G N -2.606 106.225 108.800 0.052 0.000 2.143 254 G HA2 0.204 4.165 3.960 0.000 0.000 0.175 254 G HA3 0.204 4.165 3.960 0.000 0.000 0.175 254 G C 0.301 175.196 174.900 -0.008 0.000 1.004 254 G CA 0.087 45.197 45.100 0.018 0.000 0.671 254 G HN 1.540 nan 8.290 nan 0.000 0.512 255 A N 0.276 123.089 122.820 -0.011 0.000 2.546 255 A HA 0.470 4.790 4.320 0.000 0.000 0.243 255 A C 1.229 178.792 177.584 -0.035 0.000 1.063 255 A CA 1.030 53.050 52.037 -0.028 0.000 0.757 255 A CB 0.258 19.248 19.000 -0.016 0.000 0.991 255 A HN 0.284 nan 8.150 nan 0.000 0.503 256 D N 0.544 120.914 120.400 -0.049 0.000 2.249 256 D HA 0.107 4.748 4.640 0.000 0.000 0.205 256 D C 0.304 176.595 176.300 -0.014 0.000 0.962 256 D CA 1.306 55.282 54.000 -0.040 0.000 0.860 256 D CB 0.576 41.340 40.800 -0.059 0.000 0.955 256 D HN 0.329 nan 8.370 nan 0.000 0.505 257 V N 0.482 120.392 119.914 -0.007 0.000 3.147 257 V HA 0.372 4.492 4.120 0.000 0.000 0.299 257 V C -1.778 174.411 176.094 0.160 0.000 1.302 257 V CA -0.761 61.597 62.300 0.096 0.000 1.015 257 V CB 2.436 34.361 31.823 0.170 0.000 1.086 257 V HN -0.135 nan 8.190 nan 0.000 0.437 258 L N 4.044 125.401 121.223 0.223 0.000 2.279 258 L HA 0.867 5.207 4.340 0.000 0.000 0.262 258 L C -0.828 176.208 176.870 0.277 0.000 1.019 258 L CA -0.683 54.298 54.840 0.236 0.000 0.823 258 L CB 2.061 44.191 42.059 0.118 0.000 1.358 258 L HN 0.772 nan 8.230 nan 0.000 0.432 259 C N 1.775 121.198 119.300 0.203 0.000 2.871 259 C HA 0.475 4.936 4.460 0.000 0.000 0.378 259 C C -0.356 174.629 174.990 -0.008 0.000 1.052 259 C CA -0.583 58.441 59.018 0.009 0.000 1.250 259 C CB 0.423 28.127 27.740 -0.061 0.000 1.689 259 C HN 0.651 nan 8.230 nan 0.000 0.506 260 I N 4.519 125.050 120.570 -0.066 0.000 2.533 260 I HA 0.145 4.315 4.170 0.000 0.000 0.284 260 I C 0.151 176.260 176.117 -0.014 0.000 1.109 260 I CA 0.772 62.058 61.300 -0.023 0.000 1.412 260 I CB 0.424 38.400 38.000 -0.040 0.000 1.396 260 I HN 0.617 nan 8.210 nan 0.000 0.543 261 D N 5.896 126.311 120.400 0.025 0.000 2.396 261 D HA 0.392 5.032 4.640 0.000 0.000 0.225 261 D C -0.701 175.625 176.300 0.043 0.000 1.121 261 D CA 0.101 54.121 54.000 0.033 0.000 0.853 261 D CB 0.921 41.757 40.800 0.060 0.000 1.043 261 D HN 0.467 nan 8.370 nan 0.000 0.500 262 S N 1.660 117.381 115.700 0.034 0.000 2.547 262 S HA 0.334 4.804 4.470 0.000 0.000 0.270 262 S C 0.749 175.371 174.600 0.037 0.000 1.150 262 S CA -0.151 58.075 58.200 0.042 0.000 0.850 262 S CB 0.945 64.176 63.200 0.052 0.000 1.118 262 S HN 0.304 nan 8.310 nan 0.000 0.461 263 S N 1.402 117.125 115.700 0.038 0.000 2.470 263 S HA 0.142 4.612 4.470 0.000 0.000 0.225 263 S C 0.232 174.855 174.600 0.039 0.000 1.006 263 S CA 0.754 58.973 58.200 0.032 0.000 0.934 263 S CB -0.259 62.957 63.200 0.026 0.000 0.778 263 S HN 0.704 nan 8.310 nan 0.000 0.517 264 D N 0.691 121.123 120.400 0.054 0.000 2.375 264 D HA 0.456 5.096 4.640 0.000 0.000 0.259 264 D C 0.759 177.122 176.300 0.105 0.000 1.235 264 D CA -0.409 53.637 54.000 0.076 0.000 0.924 264 D CB 0.790 41.632 40.800 0.070 0.000 1.143 264 D HN 0.106 nan 8.370 nan 0.000 0.529 265 G N 1.931 110.790 108.800 0.099 0.000 2.744 265 G HA2 -0.105 3.855 3.960 0.000 0.000 0.211 265 G HA3 -0.105 3.855 3.960 0.000 0.000 0.211 265 G C 0.480 175.491 174.900 0.186 0.000 1.143 265 G CA -0.160 45.005 45.100 0.107 0.000 0.788 265 G HN 0.423 nan 8.290 nan 0.000 0.534 266 F N 2.692 122.642 119.950 -0.000 0.000 2.661 266 F HA 0.554 5.082 4.527 0.000 0.000 0.356 266 F C 0.344 176.068 175.800 -0.127 0.000 1.244 266 F CA -1.476 56.477 58.000 -0.078 0.000 1.290 266 F CB -0.311 38.628 39.000 -0.102 0.000 1.677 266 F HN -0.014 nan 8.300 nan 0.000 0.649 267 S N 2.239 118.069 115.700 0.216 0.000 2.540 267 S HA 0.232 4.703 4.470 0.000 0.000 0.275 267 S C 0.836 175.546 174.600 0.183 0.000 1.123 267 S CA -0.632 57.644 58.200 0.127 0.000 0.907 267 S CB 1.393 64.736 63.200 0.239 0.000 1.081 267 S HN 0.596 nan 8.310 nan 0.000 0.476 268 E N 2.308 122.511 120.200 0.005 0.000 2.204 268 E HA -0.114 4.237 4.350 0.000 0.000 0.195 268 E C 0.596 177.179 176.600 -0.028 0.000 0.990 268 E CA 1.345 57.746 56.400 0.002 0.000 0.821 268 E CB -0.031 29.531 29.700 -0.231 0.000 0.750 268 E HN 0.872 nan 8.360 nan 0.000 0.477 269 W N 0.994 122.351 121.300 0.096 0.000 2.363 269 W HA -0.155 4.505 4.660 0.000 0.000 0.296 269 W C 2.457 178.996 176.519 0.032 0.000 1.212 269 W CA 0.664 58.052 57.345 0.071 0.000 1.260 269 W CB -0.012 29.487 29.460 0.065 0.000 1.131 269 W HN 0.138 nan 8.180 nan 0.000 0.530 270 Q N 0.473 120.430 119.800 0.262 0.000 2.172 270 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 270 Q C 2.086 178.112 176.000 0.043 0.000 0.964 270 Q CA 1.161 57.036 55.803 0.119 0.000 0.855 270 Q CB -0.415 28.393 28.738 0.117 0.000 0.918 270 Q HN 0.382 nan 8.270 nan 0.000 0.444 271 K N 1.253 121.703 120.400 0.084 0.000 2.057 271 K HA -0.130 4.190 4.320 0.000 0.000 0.207 271 K C 2.001 178.592 176.600 -0.015 0.000 1.049 271 K CA 0.910 57.182 56.287 -0.024 0.000 0.931 271 K CB -0.048 32.431 32.500 -0.035 0.000 0.714 271 K HN 0.099 nan 8.250 nan 0.000 0.440 272 I N 0.803 121.392 120.570 0.031 0.000 2.179 272 I HA -0.273 3.897 4.170 0.000 0.000 0.242 272 I C 2.167 178.271 176.117 -0.020 0.000 1.088 272 I CA 1.494 62.832 61.300 0.062 0.000 1.357 272 I CB -0.423 37.664 38.000 0.146 0.000 1.051 272 I HN 0.266 nan 8.210 nan 0.000 0.409 273 T N 1.245 115.671 114.554 -0.214 0.000 2.684 273 T HA -0.144 4.206 4.350 0.000 0.000 0.267 273 T C 1.902 176.440 174.700 -0.270 0.000 1.036 273 T CA 1.503 63.200 62.100 -0.672 0.000 1.148 273 T CB -0.302 68.187 68.868 -0.631 0.000 0.863 273 T HN 0.247 nan 8.240 nan 0.000 0.436 274 I N 1.122 121.616 120.570 -0.127 0.000 2.286 274 I HA -0.090 4.080 4.170 0.000 0.000 0.248 274 I C 2.892 179.017 176.117 0.014 0.000 1.115 274 I CA 1.191 62.461 61.300 -0.050 0.000 1.392 274 I CB -0.766 37.186 38.000 -0.079 0.000 1.065 274 I HN 0.310 nan 8.210 nan 0.000 0.418 275 G N 0.126 108.937 108.800 0.019 0.000 2.418 275 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 275 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 275 G C 1.449 176.421 174.900 0.120 0.000 1.158 275 G CA 0.433 45.564 45.100 0.052 0.000 0.771 275 G HN 0.512 nan 8.290 nan 0.000 0.545 276 W N 1.114 122.418 121.300 0.008 0.000 2.363 276 W HA 0.034 4.694 4.660 0.000 0.000 0.296 276 W C 2.326 178.908 176.519 0.105 0.000 1.212 276 W CA 1.135 58.539 57.345 0.099 0.000 1.260 276 W CB -0.070 29.550 29.460 0.268 0.000 1.131 276 W HN 0.166 nan 8.180 nan 0.000 0.530 277 I N 0.490 121.265 120.570 0.342 0.000 2.252 277 I HA -0.308 3.862 4.170 0.000 0.000 0.245 277 I C 2.592 178.778 176.117 0.115 0.000 1.102 277 I CA 1.082 62.559 61.300 0.296 0.000 1.385 277 I CB -0.610 37.570 38.000 0.300 0.000 1.064 277 I HN -0.105 nan 8.210 nan 0.000 0.414 278 R N 0.698 121.230 120.500 0.054 0.000 2.081 278 R HA -0.167 4.173 4.340 0.000 0.000 0.235 278 R C 2.103 178.369 176.300 -0.057 0.000 1.131 278 R CA 1.132 57.242 56.100 0.016 0.000 0.960 278 R CB -0.773 29.530 30.300 0.006 0.000 0.856 278 R HN 0.423 nan 8.270 nan 0.000 0.436 279 E N 0.973 121.099 120.200 -0.123 0.000 2.204 279 E HA -0.165 4.185 4.350 0.000 0.000 0.194 279 E C 1.575 177.986 176.600 -0.316 0.000 0.989 279 E CA 1.144 57.431 56.400 -0.187 0.000 0.824 279 E CB 0.163 29.755 29.700 -0.180 0.000 0.756 279 E HN 0.000 nan 8.360 nan 0.000 0.477 280 K N -0.655 119.446 120.400 -0.499 0.000 2.308 280 K HA -0.012 4.309 4.320 0.000 0.000 0.197 280 K C 0.643 176.813 176.600 -0.716 0.000 1.049 280 K CA 0.521 56.353 56.287 -0.758 0.000 0.991 280 K CB 0.255 31.964 32.500 -1.318 0.000 0.836 280 K HN 0.161 nan 8.250 nan 0.000 0.500 281 Y N -0.972 119.233 120.300 -0.158 0.000 2.563 281 Y HA 0.231 4.781 4.550 0.000 0.000 0.250 281 Y C 1.073 176.946 175.900 -0.044 0.000 1.126 281 Y CA 0.063 58.118 58.100 -0.074 0.000 1.231 281 Y CB 0.742 39.181 38.460 -0.035 0.000 1.288 281 Y HN 0.180 nan 8.280 nan 0.000 0.537 282 G N 1.028 109.870 108.800 0.069 0.000 2.566 282 G HA2 -0.311 3.649 3.960 0.000 0.000 0.280 282 G HA3 -0.311 3.649 3.960 0.000 0.000 0.280 282 G C 0.272 175.217 174.900 0.074 0.000 1.225 282 G CA 0.426 45.556 45.100 0.049 0.000 0.966 282 G HN 0.288 nan 8.290 nan 0.000 0.560 283 D N 0.654 121.091 120.400 0.063 0.000 2.336 283 D HA 0.174 4.815 4.640 0.000 0.000 0.228 283 D C 1.945 178.285 176.300 0.068 0.000 1.120 283 D CA 0.309 54.348 54.000 0.065 0.000 0.839 283 D CB 0.356 41.193 40.800 0.062 0.000 0.932 283 D HN 0.281 nan 8.370 nan 0.000 0.509 284 K N -0.264 120.181 120.400 0.075 0.000 2.305 284 K HA 0.076 4.396 4.320 0.000 0.000 0.199 284 K C 0.538 177.152 176.600 0.023 0.000 1.047 284 K CA 0.326 56.648 56.287 0.058 0.000 0.976 284 K CB 0.595 33.139 32.500 0.073 0.000 0.765 284 K HN -0.084 nan 8.250 nan 0.000 0.474 285 V N 2.653 122.574 119.914 0.013 0.000 2.370 285 V HA 0.208 4.328 4.120 0.000 0.000 0.283 285 V C -0.418 175.682 176.094 0.011 0.000 1.023 285 V CA -1.087 61.177 62.300 -0.060 0.000 0.857 285 V CB 1.467 33.154 31.823 -0.228 0.000 0.985 285 V HN 0.016 nan 8.190 nan 0.000 0.443 286 K N 3.599 124.018 120.400 0.032 0.000 2.172 286 K HA 0.640 4.960 4.320 0.000 0.000 0.276 286 K C -0.667 175.976 176.600 0.072 0.000 1.013 286 K CA -0.411 55.923 56.287 0.077 0.000 0.913 286 K CB 2.166 34.742 32.500 0.127 0.000 1.055 286 K HN 0.434 nan 8.250 nan 0.000 0.461 287 V N 1.455 121.384 119.914 0.026 0.000 2.612 287 V HA 0.563 4.683 4.120 0.000 0.000 0.301 287 V C -0.235 175.694 176.094 -0.276 0.000 1.059 287 V CA -0.509 61.759 62.300 -0.054 0.000 0.886 287 V CB 1.728 33.529 31.823 -0.035 0.000 1.007 287 V HN 0.845 nan 8.190 nan 0.000 0.426 288 G N 4.485 112.926 108.800 -0.599 0.000 2.504 288 G HA2 0.833 4.793 3.960 0.000 0.000 0.288 288 G HA3 0.833 4.793 3.960 0.000 0.000 0.288 288 G C -0.319 174.179 174.900 -0.671 0.000 1.182 288 G CA 0.039 44.301 45.100 -1.397 0.000 0.894 288 G HN 1.602 nan 8.290 nan 0.000 0.521 289 A N -0.976 121.523 122.820 -0.535 0.000 2.566 289 A HA 1.056 5.376 4.320 0.000 0.000 0.292 289 A C 0.137 177.620 177.584 -0.167 0.000 1.112 289 A CA 0.105 51.986 52.037 -0.260 0.000 0.707 289 A CB 1.689 20.569 19.000 -0.202 0.000 1.302 289 A HN 2.449 nan 8.150 nan 0.000 0.409 290 G N -0.006 108.745 108.800 -0.083 0.000 2.362 290 G HA2 0.372 4.332 3.960 0.000 0.000 0.288 290 G HA3 0.372 4.332 3.960 0.000 0.000 0.288 290 G C -1.860 173.040 174.900 -0.001 0.000 1.305 290 G CA -0.869 44.209 45.100 -0.037 0.000 0.910 290 G HN 0.864 nan 8.290 nan 0.000 0.518 291 N N -0.540 118.168 118.700 0.013 0.000 2.492 291 N HA 0.780 5.520 4.740 0.000 0.000 0.289 291 N C -0.008 175.509 175.510 0.011 0.000 1.133 291 N CA -0.223 52.830 53.050 0.005 0.000 0.961 291 N CB 1.514 40.005 38.487 0.006 0.000 1.186 291 N HN 0.873 nan 8.380 nan 0.000 0.493 292 I N -2.520 118.046 120.570 -0.007 0.000 3.108 292 I HA 0.592 4.763 4.170 0.000 0.000 0.312 292 I C 0.417 176.525 176.117 -0.015 0.000 1.095 292 I CA -0.974 60.317 61.300 -0.015 0.000 1.000 292 I CB 1.549 39.498 38.000 -0.084 0.000 1.229 292 I HN 0.277 nan 8.210 nan 0.000 0.454 293 V N -1.669 118.238 119.914 -0.012 0.000 3.337 293 V HA 0.515 4.635 4.120 0.000 0.000 0.307 293 V C -0.720 175.354 176.094 -0.033 0.000 1.505 293 V CA 0.353 62.634 62.300 -0.032 0.000 1.072 293 V CB -0.744 31.052 31.823 -0.044 0.000 0.929 293 V HN 1.005 nan 8.190 nan 0.000 0.455 294 D N -0.853 119.541 120.400 -0.010 0.000 2.626 294 D HA 0.436 5.076 4.640 0.000 0.000 0.278 294 D C 1.242 177.553 176.300 0.019 0.000 1.211 294 D CA 0.159 54.166 54.000 0.010 0.000 0.903 294 D CB 1.210 42.049 40.800 0.065 0.000 1.408 294 D HN 0.001 nan 8.370 nan 0.000 0.454 295 G N -0.227 108.596 108.800 0.038 0.000 2.440 295 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 295 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 295 G C 1.032 175.980 174.900 0.080 0.000 1.154 295 G CA 0.892 46.026 45.100 0.058 0.000 0.767 295 G HN 0.616 nan 8.290 nan 0.000 0.552 296 E N 0.104 120.340 120.200 0.059 0.000 2.077 296 E HA -0.069 4.281 4.350 0.000 0.000 0.193 296 E C 2.801 179.202 176.600 -0.333 0.000 0.989 296 E CA 0.697 57.118 56.400 0.034 0.000 0.800 296 E CB -0.338 29.493 29.700 0.218 0.000 0.746 296 E HN 0.401 nan 8.360 nan 0.000 0.452 297 G N 0.901 109.352 108.800 -0.582 0.000 2.418 297 G HA2 -0.275 3.686 3.960 0.000 0.000 0.217 297 G HA3 -0.275 3.686 3.960 0.000 0.000 0.217 297 G C 1.373 175.961 174.900 -0.520 0.000 1.158 297 G CA 0.484 44.903 45.100 -1.136 0.000 0.771 297 G HN 0.237 nan 8.290 nan 0.000 0.545 298 F N 1.441 121.185 119.950 -0.343 0.000 2.075 298 F HA -0.040 4.488 4.527 0.000 0.000 0.297 298 F C 2.688 178.314 175.800 -0.290 0.000 1.113 298 F CA 2.007 59.846 58.000 -0.269 0.000 1.218 298 F CB -0.220 38.651 39.000 -0.215 0.000 0.984 298 F HN 0.084 nan 8.300 nan 0.000 0.472 299 R N -1.178 119.222 120.500 -0.167 0.000 2.105 299 R HA -0.262 4.078 4.340 0.000 0.000 0.239 299 R C 2.355 178.501 176.300 -0.257 0.000 1.135 299 R CA 1.936 57.911 56.100 -0.207 0.000 0.967 299 R CB -0.943 29.405 30.300 0.080 0.000 0.861 299 R HN 0.517 nan 8.270 nan 0.000 0.442 300 Y N 0.856 120.961 120.300 -0.325 0.000 2.145 300 Y HA -0.173 4.378 4.550 0.000 0.000 0.286 300 Y C 1.778 177.520 175.900 -0.263 0.000 1.145 300 Y CA 1.755 59.723 58.100 -0.221 0.000 1.148 300 Y CB -0.132 38.211 38.460 -0.194 0.000 0.981 300 Y HN 0.039 nan 8.280 nan 0.000 0.507 301 L N -0.735 120.287 121.223 -0.335 0.000 2.217 301 L HA -0.093 4.247 4.340 0.000 0.000 0.211 301 L C 2.671 179.238 176.870 -0.505 0.000 1.107 301 L CA 0.755 55.365 54.840 -0.384 0.000 0.783 301 L CB -0.818 41.057 42.059 -0.306 0.000 0.919 301 L HN 0.308 nan 8.230 nan 0.000 0.442 302 A N 0.119 122.501 122.820 -0.730 0.000 1.873 302 A HA -0.205 4.115 4.320 0.000 0.000 0.215 302 A C 1.909 179.253 177.584 -0.399 0.000 1.186 302 A CA 1.776 53.336 52.037 -0.795 0.000 0.616 302 A CB -0.448 17.648 19.000 -1.506 0.000 0.823 302 A HN 0.299 nan 8.150 nan 0.000 0.442 303 D N 0.128 120.342 120.400 -0.310 0.000 2.218 303 D HA -0.027 4.614 4.640 0.000 0.000 0.204 303 D C 2.024 178.202 176.300 -0.204 0.000 0.976 303 D CA 1.312 55.229 54.000 -0.139 0.000 0.853 303 D CB -0.305 40.431 40.800 -0.107 0.000 0.939 303 D HN 0.436 nan 8.370 nan 0.000 0.481 304 A N -0.232 122.390 122.820 -0.329 0.000 2.119 304 A HA 0.272 4.592 4.320 0.000 0.000 0.217 304 A C 1.846 179.320 177.584 -0.184 0.000 1.153 304 A CA 1.568 53.426 52.037 -0.298 0.000 0.692 304 A CB -0.126 18.641 19.000 -0.389 0.000 0.799 304 A HN 0.301 nan 8.150 nan 0.000 0.458 305 G N -2.563 106.134 108.800 -0.173 0.000 2.168 305 G HA2 0.192 4.152 3.960 0.000 0.000 0.197 305 G HA3 0.192 4.152 3.960 0.000 0.000 0.197 305 G C 0.372 175.203 174.900 -0.115 0.000 0.997 305 G CA 0.120 45.155 45.100 -0.108 0.000 0.658 305 G HN 1.524 nan 8.290 nan 0.000 0.513 306 A N 0.272 122.983 122.820 -0.182 0.000 2.531 306 A HA 0.463 4.783 4.320 0.000 0.000 0.236 306 A C 1.211 178.718 177.584 -0.127 0.000 1.062 306 A CA 1.030 52.951 52.037 -0.193 0.000 0.760 306 A CB 0.262 19.100 19.000 -0.270 0.000 0.995 306 A HN 0.245 nan 8.150 nan 0.000 0.501 307 D N 0.148 120.495 120.400 -0.088 0.000 2.289 307 D HA 0.149 4.790 4.640 0.000 0.000 0.207 307 D C -0.107 176.318 176.300 0.208 0.000 0.966 307 D CA 1.467 55.507 54.000 0.065 0.000 0.868 307 D CB 0.047 40.924 40.800 0.127 0.000 0.943 307 D HN 0.578 nan 8.370 nan 0.000 0.514 308 F N -0.723 119.267 119.950 0.067 0.000 2.678 308 F HA 0.514 5.041 4.527 0.000 0.000 0.308 308 F C -1.919 173.891 175.800 0.017 0.000 1.118 308 F CA -1.413 56.648 58.000 0.100 0.000 0.959 308 F CB 0.751 39.924 39.000 0.288 0.000 1.305 308 F HN -0.372 nan 8.300 nan 0.000 0.443 309 I N 2.765 123.487 120.570 0.253 0.000 2.465 309 I HA 0.406 4.577 4.170 0.000 0.000 0.291 309 I C -0.689 175.517 176.117 0.147 0.000 1.014 309 I CA -0.893 60.451 61.300 0.075 0.000 1.093 309 I CB 2.177 40.169 38.000 -0.013 0.000 1.267 309 I HN 0.653 nan 8.210 nan 0.000 0.431 310 K N 6.284 126.739 120.400 0.091 0.000 2.201 310 K HA 0.619 4.939 4.320 0.000 0.000 0.278 310 K C -1.036 175.566 176.600 0.003 0.000 1.027 310 K CA -0.299 56.022 56.287 0.057 0.000 0.909 310 K CB 0.971 33.517 32.500 0.076 0.000 1.062 310 K HN 0.465 nan 8.250 nan 0.000 0.465 311 I N 2.834 123.389 120.570 -0.025 0.000 2.404 311 I HA 0.540 4.710 4.170 0.000 0.000 0.293 311 I C -0.051 176.047 176.117 -0.031 0.000 0.992 311 I CA -0.510 60.772 61.300 -0.031 0.000 1.149 311 I CB 1.986 39.956 38.000 -0.049 0.000 1.315 311 I HN 0.788 nan 8.210 nan 0.000 0.446 312 G N 6.699 115.479 108.800 -0.032 0.000 2.621 312 G HA2 0.186 4.147 3.960 0.000 0.000 0.355 312 G HA3 0.186 4.147 3.960 0.000 0.000 0.355 312 G C -1.304 173.582 174.900 -0.024 0.000 1.509 312 G CA -0.896 44.182 45.100 -0.037 0.000 1.000 312 G HN 0.491 nan 8.290 nan 0.000 0.646 313 I N 2.151 122.701 120.570 -0.034 0.000 2.534 313 I HA 0.571 4.741 4.170 0.000 0.000 0.286 313 I C 1.041 177.138 176.117 -0.033 0.000 1.094 313 I CA 0.274 61.561 61.300 -0.022 0.000 1.055 313 I CB 1.783 39.776 38.000 -0.012 0.000 1.225 313 I HN 1.818 nan 8.210 nan 0.000 0.435 314 G N 3.922 112.708 108.800 -0.023 0.000 2.234 314 G HA2 -0.236 3.724 3.960 0.000 0.000 0.235 314 G HA3 -0.236 3.724 3.960 0.000 0.000 0.235 314 G C 0.997 175.879 174.900 -0.031 0.000 0.997 314 G CA 0.233 45.317 45.100 -0.027 0.000 0.623 314 G HN 0.847 nan 8.290 nan 0.000 0.514 315 G N 0.986 109.762 108.800 -0.040 0.000 2.511 315 G HA2 0.431 4.391 3.960 0.000 0.000 0.217 315 G HA3 0.431 4.391 3.960 0.000 0.000 0.217 315 G C 1.209 176.106 174.900 -0.005 0.000 1.133 315 G CA 1.071 46.145 45.100 -0.042 0.000 0.792 315 G HN 1.503 nan 8.290 nan 0.000 0.539 316 G N 0.577 109.384 108.800 0.012 0.000 2.368 316 G HA2 0.255 4.215 3.960 0.000 0.000 0.233 316 G HA3 0.255 4.215 3.960 0.000 0.000 0.233 316 G C 1.346 176.275 174.900 0.048 0.000 1.267 316 G CA 0.608 45.733 45.100 0.041 0.000 0.873 316 G HN 0.510 nan 8.290 nan 0.000 0.539 317 S N 1.267 117.016 115.700 0.082 0.000 2.419 317 S HA -0.076 4.395 4.470 0.000 0.000 0.233 317 S C 1.062 175.718 174.600 0.094 0.000 1.016 317 S CA 1.241 59.494 58.200 0.088 0.000 0.974 317 S CB -0.530 62.737 63.200 0.111 0.000 0.786 317 S HN 0.693 nan 8.310 nan 0.000 0.492 321 T N 1.581 116.132 114.554 -0.006 0.000 2.565 321 T HA -0.250 4.101 4.350 0.000 0.000 0.265 321 T C 1.951 176.647 174.700 -0.007 0.000 1.082 321 T CA 2.073 64.168 62.100 -0.008 0.000 1.173 321 T CB -0.160 68.698 68.868 -0.015 0.000 0.864 321 T HN 0.517 nan 8.240 nan 0.000 0.425 322 R N 1.031 121.527 120.500 -0.006 0.000 2.113 322 R HA -0.115 4.225 4.340 0.000 0.000 0.244 322 R C 2.248 178.546 176.300 -0.002 0.000 1.142 322 R CA 1.658 57.755 56.100 -0.004 0.000 0.953 322 R CB -0.323 29.975 30.300 -0.003 0.000 0.860 322 R HN 0.593 nan 8.270 nan 0.000 0.438 323 E N 0.169 120.368 120.200 -0.001 0.000 2.505 323 E HA -0.090 4.260 4.350 0.000 0.000 0.197 323 E C 0.742 177.341 176.600 -0.002 0.000 1.111 323 E CA 0.341 56.740 56.400 -0.001 0.000 0.887 323 E CB 0.278 29.978 29.700 0.000 0.000 0.913 323 E HN 0.455 nan 8.360 nan 0.000 0.517 324 Q N -0.438 119.360 119.800 -0.002 0.000 3.016 324 Q HA 0.240 4.580 4.340 0.000 0.000 0.209 324 Q C 1.178 177.177 176.000 -0.002 0.000 1.139 324 Q CA -0.538 55.264 55.803 -0.002 0.000 0.342 324 Q CB 0.379 29.116 28.738 -0.002 0.000 5.522 324 Q HN -0.118 nan 8.270 nan 0.000 0.305 325 K N -0.084 120.314 120.400 -0.002 0.000 2.352 325 K HA 0.187 4.507 4.320 0.000 0.000 0.194 325 K C 0.275 176.873 176.600 -0.004 0.000 1.038 325 K CA 0.606 56.891 56.287 -0.003 0.000 1.023 325 K CB 0.804 33.303 32.500 -0.002 0.000 0.840 325 K HN 0.689 nan 8.250 nan 0.000 0.519 326 G N 3.008 111.805 108.800 -0.005 0.000 2.198 326 G HA2 -0.237 3.723 3.960 0.000 0.000 0.257 326 G HA3 -0.237 3.723 3.960 0.000 0.000 0.257 326 G C 0.047 174.942 174.900 -0.009 0.000 1.042 326 G CA 0.432 45.528 45.100 -0.007 0.000 0.791 326 G HN 0.430 nan 8.290 nan 0.000 0.502 327 I N -2.562 118.002 120.570 -0.010 0.000 2.493 327 I HA 0.961 5.132 4.170 0.000 0.000 0.298 327 I C 0.622 176.728 176.117 -0.020 0.000 0.998 327 I CA -0.535 60.758 61.300 -0.011 0.000 1.137 327 I CB 2.186 40.184 38.000 -0.004 0.000 1.310 327 I HN 1.041 nan 8.210 nan 0.000 0.445 328 G N 3.994 112.776 108.800 -0.030 0.000 2.356 328 G HA2 0.385 4.345 3.960 0.000 0.000 0.288 328 G HA3 0.385 4.345 3.960 0.000 0.000 0.288 328 G C -1.818 173.037 174.900 -0.074 0.000 1.302 328 G CA -1.062 44.011 45.100 -0.045 0.000 0.887 328 G HN 0.948 nan 8.290 nan 0.000 0.521 329 R N -0.917 119.527 120.500 -0.094 0.000 2.644 329 R HA 0.533 4.873 4.340 0.000 0.000 0.257 329 R C 0.292 176.506 176.300 -0.144 0.000 1.082 329 R CA -0.157 55.864 56.100 -0.131 0.000 0.927 329 R CB 1.169 31.381 30.300 -0.146 0.000 1.258 329 R HN 1.685 nan 8.270 nan 0.000 0.459 330 G N 1.904 110.609 108.800 -0.159 0.000 2.321 330 G HA2 -0.123 3.837 3.960 0.000 0.000 0.237 330 G HA3 -0.123 3.837 3.960 0.000 0.000 0.237 330 G C 0.523 175.281 174.900 -0.237 0.000 1.282 330 G CA 0.017 45.010 45.100 -0.178 0.000 0.886 330 G HN 0.718 nan 8.290 nan 0.000 0.528 331 Q N 2.517 122.104 119.800 -0.355 0.000 2.096 331 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 331 Q C 2.711 178.366 176.000 -0.575 0.000 0.982 331 Q CA 2.511 58.021 55.803 -0.489 0.000 0.850 331 Q CB -0.350 27.970 28.738 -0.697 0.000 0.901 331 Q HN 0.709 nan 8.270 nan 0.000 0.422 332 A N -0.855 121.558 122.820 -0.680 0.000 1.877 332 A HA -0.199 4.122 4.320 0.000 0.000 0.216 332 A C 2.319 179.804 177.584 -0.165 0.000 1.186 332 A CA 2.067 53.866 52.037 -0.396 0.000 0.620 332 A CB -1.156 17.761 19.000 -0.138 0.000 0.822 332 A HN 0.489 nan 8.150 nan 0.000 0.443 333 T N 0.337 114.841 114.554 -0.084 0.000 2.746 333 T HA -0.026 4.324 4.350 0.000 0.000 0.267 333 T C 2.199 176.845 174.700 -0.090 0.000 1.039 333 T CA 1.586 63.660 62.100 -0.042 0.000 1.142 333 T CB -0.472 68.369 68.868 -0.045 0.000 0.866 333 T HN 0.608 nan 8.240 nan 0.000 0.444 334 A N 1.003 123.746 122.820 -0.129 0.000 1.877 334 A HA -0.066 4.254 4.320 0.000 0.000 0.216 334 A C 2.599 180.124 177.584 -0.098 0.000 1.186 334 A CA 1.508 53.477 52.037 -0.114 0.000 0.620 334 A CB -1.062 17.864 19.000 -0.123 0.000 0.822 334 A HN 0.352 nan 8.150 nan 0.000 0.443 335 V N 0.267 120.119 119.914 -0.103 0.000 2.295 335 V HA -0.276 3.844 4.120 0.000 0.000 0.246 335 V C 2.446 178.488 176.094 -0.087 0.000 1.049 335 V CA 2.067 64.320 62.300 -0.078 0.000 1.024 335 V CB -0.730 31.081 31.823 -0.021 0.000 0.648 335 V HN 0.574 nan 8.190 nan 0.000 0.447 336 I N 0.394 120.915 120.570 -0.082 0.000 2.208 336 I HA -0.282 3.888 4.170 0.000 0.000 0.245 336 I C 2.378 178.453 176.117 -0.070 0.000 1.097 336 I CA 2.173 63.429 61.300 -0.073 0.000 1.363 336 I CB -0.454 37.510 38.000 -0.061 0.000 1.051 336 I HN 0.396 nan 8.210 nan 0.000 0.413 337 D N 0.577 120.939 120.400 -0.063 0.000 2.097 337 D HA -0.136 4.505 4.640 0.000 0.000 0.197 337 D C 2.180 178.419 176.300 -0.102 0.000 0.984 337 D CA 1.183 55.150 54.000 -0.054 0.000 0.826 337 D CB 0.041 40.821 40.800 -0.033 0.000 0.973 337 D HN 0.057 nan 8.370 nan 0.000 0.460 338 V N -0.056 119.781 119.914 -0.129 0.000 2.343 338 V HA -0.202 3.918 4.120 0.000 0.000 0.247 338 V C 2.658 178.524 176.094 -0.380 0.000 1.051 338 V CA 1.245 63.410 62.300 -0.223 0.000 1.036 338 V CB -0.388 31.343 31.823 -0.153 0.000 0.654 338 V HN 0.142 nan 8.190 nan 0.000 0.451 339 V N 0.250 120.008 119.914 -0.259 0.000 2.407 339 V HA -0.272 3.849 4.120 0.000 0.000 0.248 339 V C 2.684 178.644 176.094 -0.224 0.000 1.055 339 V CA 2.015 64.165 62.300 -0.251 0.000 1.049 339 V CB -1.031 30.707 31.823 -0.142 0.000 0.662 339 V HN 0.573 nan 8.190 nan 0.000 0.455 340 A N -0.268 122.458 122.820 -0.156 0.000 1.902 340 A HA -0.255 4.065 4.320 0.000 0.000 0.217 340 A C 2.188 179.699 177.584 -0.121 0.000 1.181 340 A CA 2.067 54.046 52.037 -0.096 0.000 0.623 340 A CB -0.474 18.496 19.000 -0.050 0.000 0.818 340 A HN 0.543 nan 8.150 nan 0.000 0.443 341 E N -0.251 119.828 120.200 -0.201 0.000 2.106 341 E HA -0.154 4.197 4.350 0.000 0.000 0.192 341 E C 2.212 178.612 176.600 -0.334 0.000 0.984 341 E CA 1.066 57.349 56.400 -0.194 0.000 0.806 341 E CB -0.214 29.378 29.700 -0.181 0.000 0.750 341 E HN 0.412 nan 8.360 nan 0.000 0.458 342 R N 0.564 120.609 120.500 -0.757 0.000 2.081 342 R HA -0.083 4.257 4.340 0.000 0.000 0.235 342 R C 1.341 177.554 176.300 -0.145 0.000 1.131 342 R CA 1.457 57.085 56.100 -0.787 0.000 0.960 342 R CB -0.516 29.226 30.300 -0.931 0.000 0.856 342 R HN 0.213 nan 8.270 nan 0.000 0.436 343 N N 1.104 119.750 118.700 -0.090 0.000 2.270 343 N HA -0.143 4.597 4.740 0.000 0.000 0.181 343 N C 1.640 177.253 175.510 0.172 0.000 1.016 343 N CA 0.988 54.094 53.050 0.093 0.000 0.870 343 N CB -0.192 38.330 38.487 0.059 0.000 0.979 343 N HN 0.315 nan 8.380 nan 0.000 0.431 344 K N -0.159 120.303 120.400 0.103 0.000 2.057 344 K HA -0.146 4.174 4.320 0.000 0.000 0.206 344 K C 2.002 178.700 176.600 0.163 0.000 1.050 344 K CA 0.830 57.184 56.287 0.113 0.000 0.935 344 K CB -0.208 32.343 32.500 0.084 0.000 0.715 344 K HN 0.079 nan 8.250 nan 0.000 0.439 345 Y N 0.375 120.731 120.300 0.094 0.000 2.165 345 Y HA -0.271 4.280 4.550 0.000 0.000 0.286 345 Y C 1.951 177.938 175.900 0.144 0.000 1.155 345 Y CA 1.949 60.135 58.100 0.143 0.000 1.164 345 Y CB -0.407 38.222 38.460 0.283 0.000 0.978 345 Y HN 0.165 nan 8.280 nan 0.000 0.513 346 F N 1.177 121.232 119.950 0.174 0.000 2.126 346 F HA -0.199 4.328 4.527 0.000 0.000 0.299 346 F C 2.141 177.958 175.800 0.029 0.000 1.096 346 F CA 2.011 60.073 58.000 0.105 0.000 1.255 346 F CB -0.387 38.709 39.000 0.161 0.000 0.997 346 F HN 0.034 nan 8.300 nan 0.000 0.479 347 E N 0.528 120.696 120.200 -0.054 0.000 2.150 347 E HA -0.179 4.171 4.350 0.000 0.000 0.193 347 E C 2.051 178.535 176.600 -0.195 0.000 0.985 347 E CA 1.478 57.775 56.400 -0.171 0.000 0.814 347 E CB -0.360 29.337 29.700 -0.006 0.000 0.752 347 E HN 0.664 nan 8.360 nan 0.000 0.466 348 E N -0.106 119.994 120.200 -0.167 0.000 2.086 348 E HA -0.066 4.284 4.350 0.000 0.000 0.190 348 E C 1.908 178.358 176.600 -0.251 0.000 0.975 348 E CA 1.545 57.835 56.400 -0.185 0.000 0.813 348 E CB 0.054 29.650 29.700 -0.173 0.000 0.768 348 E HN 0.256 nan 8.360 nan 0.000 0.457 349 T N -3.658 110.689 114.554 -0.345 0.000 2.985 349 T HA 0.319 4.669 4.350 0.000 0.000 0.254 349 T C 1.555 176.112 174.700 -0.240 0.000 1.021 349 T CA 0.392 62.302 62.100 -0.317 0.000 0.957 349 T CB 0.913 69.496 68.868 -0.474 0.000 1.047 349 T HN 0.270 nan 8.240 nan 0.000 0.511 350 G N 1.691 110.286 108.800 -0.341 0.000 2.184 350 G HA2 -0.205 3.755 3.960 0.000 0.000 0.264 350 G HA3 -0.205 3.755 3.960 0.000 0.000 0.264 350 G C -0.017 174.847 174.900 -0.060 0.000 0.975 350 G CA 0.218 45.096 45.100 -0.370 0.000 0.642 350 G HN 0.675 nan 8.290 nan 0.000 0.536 351 I N 0.398 121.016 120.570 0.081 0.000 2.321 351 I HA 0.424 4.594 4.170 0.000 0.000 0.291 351 I C -0.041 176.370 176.117 0.489 0.000 0.998 351 I CA -1.173 60.285 61.300 0.263 0.000 1.227 351 I CB 1.143 39.280 38.000 0.229 0.000 1.368 351 I HN 0.121 nan 8.210 nan 0.000 0.466 352 Y N 7.819 128.186 120.300 0.112 0.000 2.353 352 Y HA 0.553 5.103 4.550 0.000 0.000 0.340 352 Y C -0.449 175.323 175.900 -0.214 0.000 0.972 352 Y CA -0.549 57.428 58.100 -0.205 0.000 1.157 352 Y CB 0.776 38.683 38.460 -0.922 0.000 1.157 352 Y HN 0.381 nan 8.280 nan 0.000 0.495 353 I N 9.799 130.116 120.570 -0.422 0.000 2.328 353 I HA 0.320 4.490 4.170 0.000 0.000 0.287 353 I C -2.355 173.593 176.117 -0.283 0.000 1.012 353 I CA -2.282 58.910 61.300 -0.180 0.000 1.195 353 I CB 1.336 39.342 38.000 0.009 0.000 1.350 353 I HN 0.498 nan 8.210 nan 0.000 0.464 354 P HA 0.058 nan 4.420 nan 0.000 0.268 354 P C -0.736 176.626 177.300 0.103 0.000 1.205 354 P CA -0.113 63.076 63.100 0.147 0.000 0.771 354 P CB 0.760 32.737 31.700 0.463 0.000 0.858 355 V N 0.620 120.496 119.914 -0.064 0.000 2.769 355 V HA 0.657 4.777 4.120 0.000 0.000 0.312 355 V C -0.786 175.000 176.094 -0.514 0.000 1.061 355 V CA -0.971 61.238 62.300 -0.151 0.000 0.931 355 V CB 1.771 33.530 31.823 -0.107 0.000 1.010 355 V HN 0.701 nan 8.190 nan 0.000 0.433 356 C N 3.323 122.293 119.300 -0.550 0.000 2.345 356 C HA 0.740 5.201 4.460 0.000 0.000 0.323 356 C C 0.523 175.330 174.990 -0.304 0.000 1.276 356 C CA 0.082 58.633 59.018 -0.779 0.000 1.543 356 C CB 0.731 27.948 27.740 -0.873 0.000 2.211 356 C HN 1.219 nan 8.230 nan 0.000 0.493 357 S N 3.835 119.406 115.700 -0.215 0.000 2.416 357 S HA 0.317 4.787 4.470 0.000 0.000 0.287 357 S C -0.590 173.998 174.600 -0.019 0.000 1.139 357 S CA -0.050 58.117 58.200 -0.056 0.000 1.058 357 S CB -0.021 63.199 63.200 0.034 0.000 0.967 357 S HN 0.874 nan 8.310 nan 0.000 0.495 358 D N 3.826 124.224 120.400 -0.004 0.000 2.414 358 D HA 0.613 5.253 4.640 0.000 0.000 0.232 358 D C 0.304 176.628 176.300 0.040 0.000 1.070 358 D CA 0.842 54.855 54.000 0.023 0.000 0.839 358 D CB 0.678 41.485 40.800 0.012 0.000 1.079 358 D HN 0.916 nan 8.370 nan 0.000 0.521 359 G N 1.897 110.735 108.800 0.064 0.000 2.699 359 G HA2 0.394 4.355 3.960 0.000 0.000 0.686 359 G HA3 0.394 4.355 3.960 0.000 0.000 0.686 359 G C 0.719 175.672 174.900 0.087 0.000 1.301 359 G CA 0.029 45.167 45.100 0.064 0.000 0.816 359 G HN 1.479 nan 8.290 nan 0.000 0.595 360 G N -1.256 107.587 108.800 0.072 0.000 2.176 360 G HA2 -0.100 3.860 3.960 0.000 0.000 0.253 360 G HA3 -0.100 3.860 3.960 0.000 0.000 0.253 360 G C 0.513 175.522 174.900 0.183 0.000 0.979 360 G CA 0.614 45.767 45.100 0.089 0.000 0.641 360 G HN 1.647 nan 8.290 nan 0.000 0.530 361 I N 1.875 122.522 120.570 0.130 0.000 2.363 361 I HA 0.244 4.414 4.170 0.000 0.000 0.292 361 I C 1.607 177.746 176.117 0.037 0.000 1.075 361 I CA 0.122 61.472 61.300 0.084 0.000 1.333 361 I CB 0.936 38.901 38.000 -0.058 0.000 1.415 361 I HN -0.049 nan 8.210 nan 0.000 0.502 362 V N 7.101 127.070 119.914 0.093 0.000 2.908 362 V HA 0.068 4.188 4.120 0.000 0.000 0.240 362 V C -0.060 175.738 176.094 -0.493 0.000 1.117 362 V CA 0.682 62.820 62.300 -0.270 0.000 1.133 362 V CB -0.132 31.420 31.823 -0.451 0.000 0.857 362 V HN 0.503 nan 8.190 nan 0.000 0.478 363 Y N -0.002 120.067 120.300 -0.384 0.000 2.549 363 Y HA 0.443 4.994 4.550 0.000 0.000 0.339 363 Y C 1.170 176.872 175.900 -0.330 0.000 1.053 363 Y CA -1.781 56.101 58.100 -0.364 0.000 1.105 363 Y CB 0.536 38.760 38.460 -0.393 0.000 1.258 363 Y HN -0.101 nan 8.280 nan 0.000 0.478 364 D N 0.364 120.799 120.400 0.058 0.000 2.133 364 D HA -0.253 4.387 4.640 0.000 0.000 0.195 364 D C 1.860 178.150 176.300 -0.016 0.000 0.997 364 D CA 2.057 56.058 54.000 0.001 0.000 0.840 364 D CB -0.323 40.510 40.800 0.055 0.000 0.947 364 D HN 0.813 nan 8.370 nan 0.000 0.452 365 Y N 0.059 120.320 120.300 -0.065 0.000 2.483 365 Y HA -0.130 4.420 4.550 0.000 0.000 0.291 365 Y C 1.974 177.873 175.900 -0.001 0.000 1.143 365 Y CA 1.102 59.178 58.100 -0.039 0.000 1.289 365 Y CB -0.672 37.775 38.460 -0.021 0.000 0.983 365 Y HN 0.020 nan 8.280 nan 0.000 0.556 366 H N 0.412 119.091 119.070 -0.652 0.000 2.457 366 H HA -0.069 4.487 4.556 0.000 0.000 0.294 366 H C 1.949 176.871 175.328 -0.676 0.000 1.064 366 H CA 1.542 57.118 56.048 -0.786 0.000 1.330 366 H CB -0.300 29.058 29.762 -0.673 0.000 1.395 366 H HN 0.516 nan 8.280 nan 0.000 0.541 367 M N -0.435 118.992 119.600 -0.287 0.000 2.099 367 M HA -0.140 4.341 4.480 0.000 0.000 0.262 367 M C 2.195 178.374 176.300 -0.201 0.000 1.067 367 M CA 1.868 57.017 55.300 -0.252 0.000 1.124 367 M CB -0.305 32.182 32.600 -0.188 0.000 1.353 367 M HN 0.120 nan 8.290 nan 0.000 0.410 368 T N 1.410 115.892 114.554 -0.121 0.000 2.720 368 T HA -0.121 4.230 4.350 0.000 0.000 0.268 368 T C 1.863 176.511 174.700 -0.087 0.000 1.037 368 T CA 1.204 63.268 62.100 -0.061 0.000 1.144 368 T CB -0.447 68.430 68.868 0.014 0.000 0.864 368 T HN 0.290 nan 8.240 nan 0.000 0.444 369 L N 0.703 121.847 121.223 -0.132 0.000 2.017 369 L HA -0.118 4.222 4.340 0.000 0.000 0.208 369 L C 3.107 179.847 176.870 -0.216 0.000 1.073 369 L CA 1.332 56.083 54.840 -0.149 0.000 0.745 369 L CB -0.736 41.226 42.059 -0.162 0.000 0.894 369 L HN 0.265 nan 8.230 nan 0.000 0.432 370 A N 0.104 122.673 122.820 -0.417 0.000 1.908 370 A HA -0.192 4.128 4.320 0.000 0.000 0.218 370 A C 2.231 179.750 177.584 -0.109 0.000 1.181 370 A CA 1.604 53.488 52.037 -0.254 0.000 0.627 370 A CB -0.743 18.051 19.000 -0.344 0.000 0.818 370 A HN 0.373 nan 8.150 nan 0.000 0.445 371 L N -0.961 120.196 121.223 -0.110 0.000 2.056 371 L HA -0.153 4.187 4.340 0.000 0.000 0.207 371 L C 3.087 179.935 176.870 -0.038 0.000 1.078 371 L CA 1.018 55.826 54.840 -0.053 0.000 0.749 371 L CB -0.578 41.457 42.059 -0.040 0.000 0.901 371 L HN 0.424 nan 8.230 nan 0.000 0.433 372 A N -0.200 122.593 122.820 -0.046 0.000 1.972 372 A HA -0.196 4.124 4.320 0.000 0.000 0.219 372 A C 2.228 179.790 177.584 -0.037 0.000 1.169 372 A CA 1.593 53.611 52.037 -0.031 0.000 0.635 372 A CB -0.503 18.482 19.000 -0.025 0.000 0.810 372 A HN 0.388 nan 8.150 nan 0.000 0.446 373 M N -1.557 118.011 119.600 -0.052 0.000 2.630 373 M HA 0.106 4.586 4.480 0.000 0.000 0.254 373 M C 1.437 177.709 176.300 -0.045 0.000 1.092 373 M CA 1.019 56.285 55.300 -0.058 0.000 1.087 373 M CB 0.171 32.736 32.600 -0.060 0.000 1.453 373 M HN 0.644 nan 8.290 nan 0.000 0.509 374 G N -0.336 108.444 108.800 -0.034 0.000 2.296 374 G HA2 -0.092 3.868 3.960 0.000 0.000 0.188 374 G HA3 -0.092 3.868 3.960 0.000 0.000 0.188 374 G C 0.163 175.045 174.900 -0.030 0.000 1.000 374 G CA -0.264 44.820 45.100 -0.027 0.000 0.672 374 G HN 0.611 nan 8.290 nan 0.000 0.483 375 A N 0.761 123.553 122.820 -0.045 0.000 2.477 375 A HA 0.524 4.844 4.320 0.000 0.000 0.246 375 A C 1.132 178.698 177.584 -0.030 0.000 1.078 375 A CA 0.896 52.886 52.037 -0.077 0.000 0.770 375 A CB 0.235 19.180 19.000 -0.092 0.000 1.011 375 A HN 0.257 nan 8.150 nan 0.000 0.494 376 D N 0.812 121.198 120.400 -0.023 0.000 2.162 376 D HA 0.097 4.737 4.640 0.000 0.000 0.203 376 D C 0.133 176.581 176.300 0.246 0.000 0.967 376 D CA 1.591 55.682 54.000 0.152 0.000 0.840 376 D CB 0.041 41.023 40.800 0.304 0.000 0.972 376 D HN 0.633 nan 8.370 nan 0.000 0.482 377 F N -0.738 119.207 119.950 -0.008 0.000 2.715 377 F HA 0.595 5.122 4.527 0.000 0.000 0.318 377 F C -1.280 174.507 175.800 -0.022 0.000 1.141 377 F CA -1.482 56.504 58.000 -0.023 0.000 0.950 377 F CB 0.982 39.959 39.000 -0.038 0.000 1.374 377 F HN -0.397 nan 8.300 nan 0.000 0.477 378 I N 2.431 123.109 120.570 0.180 0.000 2.509 378 I HA 0.468 4.638 4.170 0.000 0.000 0.293 378 I C -0.870 175.347 176.117 0.167 0.000 1.020 378 I CA -0.828 60.513 61.300 0.069 0.000 1.088 378 I CB 2.141 40.140 38.000 -0.002 0.000 1.267 378 I HN 0.741 nan 8.210 nan 0.000 0.430 379 M N 6.874 126.546 119.600 0.120 0.000 2.268 379 M HA 0.648 5.128 4.480 0.000 0.000 0.344 379 M C -1.959 174.438 176.300 0.162 0.000 1.106 379 M CA -0.448 54.959 55.300 0.178 0.000 1.010 379 M CB 1.232 33.905 32.600 0.121 0.000 1.649 379 M HN 0.440 nan 8.290 nan 0.000 0.443 380 L N 3.886 125.268 121.223 0.266 0.000 2.388 380 L HA 0.719 5.059 4.340 0.000 0.000 0.264 380 L C 0.401 177.461 176.870 0.315 0.000 0.998 380 L CA -0.237 54.734 54.840 0.218 0.000 0.817 380 L CB 2.098 44.201 42.059 0.073 0.000 1.338 380 L HN 0.863 nan 8.230 nan 0.000 0.414 381 G N 0.036 108.944 108.800 0.179 0.000 2.797 381 G HA2 0.034 3.995 3.960 0.000 0.000 0.211 381 G HA3 0.034 3.995 3.960 0.000 0.000 0.211 381 G C 1.262 176.073 174.900 -0.149 0.000 1.236 381 G CA 0.190 45.388 45.100 0.163 0.000 0.833 381 G HN 0.545 nan 8.290 nan 0.000 0.624 382 R N -0.696 119.569 120.500 -0.391 0.000 2.113 382 R HA -0.207 4.133 4.340 0.000 0.000 0.244 382 R C 2.204 178.189 176.300 -0.525 0.000 1.142 382 R CA 1.998 57.627 56.100 -0.785 0.000 0.953 382 R CB -0.674 29.362 30.300 -0.439 0.000 0.860 382 R HN 0.392 nan 8.270 nan 0.000 0.438 383 Y N 0.214 120.228 120.300 -0.475 0.000 2.114 383 Y HA -0.281 4.269 4.550 0.000 0.000 0.282 383 Y C 1.692 177.014 175.900 -0.963 0.000 1.165 383 Y CA 2.228 59.958 58.100 -0.617 0.000 1.148 383 Y CB -0.414 37.687 38.460 -0.598 0.000 0.972 383 Y HN 0.057 nan 8.280 nan 0.000 0.504 384 F N -0.665 119.017 119.950 -0.446 0.000 2.416 384 F HA 0.098 4.625 4.527 0.000 0.000 0.296 384 F C 2.483 177.925 175.800 -0.597 0.000 1.099 384 F CA 0.752 58.417 58.000 -0.559 0.000 1.427 384 F CB -1.049 37.936 39.000 -0.024 0.000 1.079 384 F HN 0.114 nan 8.300 nan 0.000 0.536 385 A N 0.445 123.055 122.820 -0.350 0.000 2.024 385 A HA -0.189 4.131 4.320 0.000 0.000 0.220 385 A C 2.199 179.612 177.584 -0.285 0.000 1.164 385 A CA 1.314 53.175 52.037 -0.293 0.000 0.643 385 A CB -0.649 18.068 19.000 -0.472 0.000 0.806 385 A HN 0.341 nan 8.150 nan 0.000 0.451 386 R N -1.499 118.692 120.500 -0.514 0.000 2.280 386 R HA 0.045 4.385 4.340 0.000 0.000 0.207 386 R C -0.468 175.729 176.300 -0.172 0.000 1.043 386 R CA 0.094 55.975 56.100 -0.365 0.000 1.006 386 R CB -0.162 29.834 30.300 -0.506 0.000 0.885 386 R HN 0.450 nan 8.270 nan 0.000 0.467 387 F N 0.580 120.484 119.950 -0.076 0.000 2.370 387 F HA 0.085 4.612 4.527 0.000 0.000 0.324 387 F C 1.764 177.618 175.800 0.091 0.000 1.116 387 F CA -1.677 56.292 58.000 -0.053 0.000 1.123 387 F CB 0.557 39.534 39.000 -0.037 0.000 1.238 387 F HN -0.188 nan 8.300 nan 0.000 0.536 388 E N 1.055 121.469 120.200 0.356 0.000 2.118 388 E HA -0.233 4.117 4.350 0.000 0.000 0.195 388 E C 1.324 178.046 176.600 0.203 0.000 0.992 388 E CA 1.807 58.409 56.400 0.336 0.000 0.804 388 E CB -0.076 29.787 29.700 0.271 0.000 0.741 388 E HN 0.636 nan 8.360 nan 0.000 0.458 389 E N 0.217 120.522 120.200 0.175 0.000 2.478 389 E HA 0.010 4.360 4.350 0.000 0.000 0.198 389 E C 0.276 176.938 176.600 0.103 0.000 1.046 389 E CA 0.573 57.038 56.400 0.108 0.000 0.870 389 E CB -0.029 29.707 29.700 0.061 0.000 0.818 389 E HN 0.278 nan 8.360 nan 0.000 0.527 390 S N 1.049 116.829 115.700 0.133 0.000 2.572 390 S HA 0.084 4.555 4.470 0.000 0.000 0.279 390 S C -1.516 173.124 174.600 0.066 0.000 1.341 390 S CA -1.113 57.133 58.200 0.078 0.000 1.043 390 S CB 0.881 64.112 63.200 0.051 0.000 0.887 390 S HN -0.056 nan 8.310 nan 0.000 0.516 391 P HA 0.025 nan 4.420 nan 0.000 0.242 391 P C 0.685 178.036 177.300 0.085 0.000 1.197 391 P CA 0.425 63.565 63.100 0.067 0.000 0.765 391 P CB -0.603 31.144 31.700 0.079 0.000 0.936 392 T N -2.134 112.463 114.554 0.072 0.000 2.816 392 T HA 0.334 4.684 4.350 0.000 0.000 0.282 392 T C 0.473 175.260 174.700 0.145 0.000 0.993 392 T CA -0.807 61.380 62.100 0.145 0.000 0.994 392 T CB 1.078 70.024 68.868 0.131 0.000 1.025 392 T HN -0.056 nan 8.240 nan 0.000 0.529 393 R N 0.788 121.392 120.500 0.174 0.000 2.390 393 R HA 0.289 4.629 4.340 0.000 0.000 0.291 393 R C 0.181 176.547 176.300 0.110 0.000 1.070 393 R CA -0.601 55.574 56.100 0.125 0.000 1.014 393 R CB 0.706 31.080 30.300 0.122 0.000 1.007 393 R HN 0.599 nan 8.270 nan 0.000 0.466 394 K N 3.557 123.983 120.400 0.042 0.000 2.267 394 K HA 0.174 4.494 4.320 0.000 0.000 0.282 394 K C -0.581 176.002 176.600 -0.028 0.000 1.078 394 K CA -0.389 55.882 56.287 -0.027 0.000 0.903 394 K CB 0.689 33.095 32.500 -0.157 0.000 1.111 394 K HN 0.448 nan 8.250 nan 0.000 0.475 395 V N 0.997 120.908 119.914 -0.004 0.000 2.628 395 V HA 0.478 4.598 4.120 0.000 0.000 0.306 395 V C -0.350 175.694 176.094 -0.083 0.000 1.045 395 V CA -0.715 61.566 62.300 -0.030 0.000 0.905 395 V CB 1.685 33.510 31.823 0.003 0.000 0.997 395 V HN 0.590 nan 8.190 nan 0.000 0.436 396 T N 6.478 120.983 114.554 -0.082 0.000 2.738 396 T HA 0.633 4.983 4.350 0.000 0.000 0.298 396 T C -0.140 174.503 174.700 -0.095 0.000 0.962 396 T CA 0.123 62.173 62.100 -0.083 0.000 0.972 396 T CB 0.189 69.019 68.868 -0.062 0.000 0.928 396 T HN 0.621 nan 8.240 nan 0.000 0.474 397 I N 4.182 124.682 120.570 -0.118 0.000 2.362 397 I HA 0.224 4.395 4.170 0.000 0.000 0.289 397 I C 0.159 176.230 176.117 -0.076 0.000 0.994 397 I CA -0.997 60.227 61.300 -0.125 0.000 1.158 397 I CB 1.144 39.015 38.000 -0.215 0.000 1.315 397 I HN 0.762 nan 8.210 nan 0.000 0.451 398 N N 4.405 123.072 118.700 -0.055 0.000 2.702 398 N HA -0.243 4.497 4.740 0.000 0.000 0.255 398 N C 0.646 176.141 175.510 -0.025 0.000 0.983 398 N CA 1.017 54.046 53.050 -0.034 0.000 0.768 398 N CB -1.584 36.886 38.487 -0.028 0.000 0.918 398 N HN 1.129 nan 8.380 nan 0.000 0.540 399 G N -3.144 105.641 108.800 -0.025 0.000 2.199 399 G HA2 -0.270 3.690 3.960 0.000 0.000 0.254 399 G HA3 -0.270 3.690 3.960 0.000 0.000 0.254 399 G C 0.025 174.919 174.900 -0.011 0.000 0.982 399 G CA 0.319 45.410 45.100 -0.015 0.000 0.632 399 G HN 0.900 nan 8.290 nan 0.000 0.529 400 S N 0.203 115.891 115.700 -0.020 0.000 2.456 400 S HA 0.585 5.056 4.470 0.000 0.000 0.316 400 S C 0.299 174.887 174.600 -0.020 0.000 1.089 400 S CA -0.459 57.736 58.200 -0.008 0.000 1.101 400 S CB 2.229 65.425 63.200 -0.006 0.000 0.995 400 S HN 0.659 nan 8.310 nan 0.000 0.468 401 V N 5.965 125.884 119.914 0.008 0.000 2.470 401 V HA 0.287 4.407 4.120 0.000 0.000 0.276 401 V C 0.149 176.269 176.094 0.042 0.000 1.040 401 V CA 0.124 62.414 62.300 -0.016 0.000 1.008 401 V CB 0.146 31.941 31.823 -0.046 0.000 0.990 401 V HN 0.757 nan 8.190 nan 0.000 0.477 402 M N 4.639 124.241 119.600 0.004 0.000 2.796 402 M HA 0.657 5.137 4.480 0.000 0.000 0.303 402 M C -0.568 175.811 176.300 0.132 0.000 1.240 402 M CA -0.898 54.447 55.300 0.076 0.000 0.831 402 M CB 2.175 34.777 32.600 0.002 0.000 1.750 402 M HN 0.399 nan 8.290 nan 0.000 0.484 403 K N 0.790 121.322 120.400 0.219 0.000 2.422 403 K HA 0.461 4.781 4.320 0.000 0.000 0.251 403 K C -0.898 175.892 176.600 0.316 0.000 0.933 403 K CA -0.675 55.748 56.287 0.227 0.000 0.798 403 K CB 2.482 35.083 32.500 0.169 0.000 1.238 403 K HN 0.592 nan 8.250 nan 0.000 0.428 404 E N 1.392 121.781 120.200 0.315 0.000 2.383 404 E HA 0.087 4.437 4.350 0.000 0.000 0.264 404 E C -1.013 175.735 176.600 0.246 0.000 1.050 404 E CA -0.109 56.463 56.400 0.285 0.000 0.896 404 E CB 0.534 30.470 29.700 0.395 0.000 0.982 404 E HN 0.343 nan 8.360 nan 0.000 0.424 405 Y N 2.662 122.983 120.300 0.036 0.000 2.323 405 Y HA 0.336 4.886 4.550 0.000 0.000 0.322 405 Y C -2.103 173.809 175.900 0.021 0.000 1.133 405 Y CA -1.278 56.756 58.100 -0.110 0.000 1.093 405 Y CB 0.776 39.176 38.460 -0.099 0.000 1.203 405 Y HN 0.660 nan 8.280 nan 0.000 0.427 406 W N 4.697 125.678 121.300 -0.533 0.000 2.936 406 W HA 0.903 5.563 4.660 0.000 0.000 0.338 406 W C -0.456 175.732 176.519 -0.552 0.000 1.121 406 W CA -1.674 55.380 57.345 -0.486 0.000 1.209 406 W CB 0.917 30.216 29.460 -0.269 0.000 1.420 406 W HN 0.875 nan 8.180 nan 0.000 0.516 407 G N 1.381 110.042 108.800 -0.231 0.000 2.572 407 G HA2 0.174 4.134 3.960 0.000 0.000 0.261 407 G HA3 0.174 4.134 3.960 0.000 0.000 0.261 407 G C 0.394 175.290 174.900 -0.007 0.000 1.197 407 G CA -0.508 44.473 45.100 -0.198 0.000 0.870 407 G HN 0.688 nan 8.290 nan 0.000 0.548 408 E N 0.883 121.071 120.200 -0.020 0.000 2.418 408 E HA -0.055 4.295 4.350 0.000 0.000 0.197 408 E C 2.252 178.900 176.600 0.080 0.000 1.026 408 E CA 0.772 57.206 56.400 0.057 0.000 0.862 408 E CB 0.145 29.872 29.700 0.044 0.000 0.799 408 E HN 0.544 nan 8.360 nan 0.000 0.518 409 G N 1.164 109.992 108.800 0.047 0.000 3.042 409 G HA2 -0.067 3.893 3.960 0.000 0.000 0.212 409 G HA3 -0.067 3.893 3.960 0.000 0.000 0.212 409 G C 0.716 175.637 174.900 0.034 0.000 1.166 409 G CA 0.219 45.342 45.100 0.039 0.000 0.767 409 G HN 0.220 nan 8.290 nan 0.000 0.546 410 S N 0.386 116.113 115.700 0.046 0.000 2.592 410 S HA 0.290 4.760 4.470 0.000 0.000 0.271 410 S C 1.765 176.369 174.600 0.007 0.000 1.326 410 S CA 0.465 58.677 58.200 0.021 0.000 1.024 410 S CB 1.679 64.896 63.200 0.027 0.000 0.921 410 S HN 0.389 nan 8.310 nan 0.000 0.527 411 S N 1.870 117.555 115.700 -0.024 0.000 2.400 411 S HA -0.232 4.238 4.470 0.000 0.000 0.232 411 S C 1.731 176.294 174.600 -0.061 0.000 1.025 411 S CA 1.004 59.184 58.200 -0.034 0.000 0.993 411 S CB -0.682 62.492 63.200 -0.044 0.000 0.808 411 S HN 0.850 nan 8.310 nan 0.000 0.478 412 R N 1.236 121.660 120.500 -0.127 0.000 2.293 412 R HA 0.041 4.381 4.340 0.000 0.000 0.219 412 R C 1.660 177.821 176.300 -0.231 0.000 1.091 412 R CA 1.042 56.986 56.100 -0.261 0.000 1.004 412 R CB -0.304 29.709 30.300 -0.479 0.000 0.865 412 R HN 0.590 nan 8.270 nan 0.000 0.469 413 A N 0.559 123.361 122.820 -0.030 0.000 1.935 413 A HA 0.024 4.344 4.320 0.000 0.000 0.202 413 A C 1.674 179.388 177.584 0.217 0.000 1.772 413 A CA 0.116 52.237 52.037 0.140 0.000 1.013 413 A CB -0.188 19.003 19.000 0.319 0.000 1.077 413 A HN 0.375 nan 8.150 nan 0.000 0.565 414 R N 0.788 121.394 120.500 0.175 0.000 2.316 414 R HA -0.062 4.278 4.340 0.000 0.000 0.232 414 R C 0.305 176.700 176.300 0.158 0.000 1.137 414 R CA 1.649 57.867 56.100 0.196 0.000 1.012 414 R CB -0.657 29.706 30.300 0.104 0.000 0.859 414 R HN 0.494 nan 8.270 nan 0.000 0.474 415 N N 0.535 119.306 118.700 0.119 0.000 2.816 415 N HA 0.110 4.850 4.740 0.000 0.000 0.236 415 N C -1.217 174.364 175.510 0.117 0.000 1.076 415 N CA -0.894 52.175 53.050 0.031 0.000 0.902 415 N CB 0.490 38.970 38.487 -0.012 0.000 1.149 415 N HN 0.291 nan 8.380 nan 0.000 0.506 432 G N 1.007 109.806 108.800 -0.002 0.000 2.708 432 G HA2 0.624 4.585 3.960 0.000 0.000 0.289 432 G HA3 0.624 4.585 3.960 0.000 0.000 0.289 432 G C -1.173 173.719 174.900 -0.012 0.000 1.416 432 G CA -0.274 44.822 45.100 -0.007 0.000 0.829 432 G HN 0.216 nan 8.290 nan 0.000 0.480 433 V N -1.999 117.901 119.914 -0.023 0.000 2.914 433 V HA 0.813 4.933 4.120 0.000 0.000 0.314 433 V C -1.369 174.707 176.094 -0.029 0.000 1.084 433 V CA -1.073 61.213 62.300 -0.023 0.000 0.963 433 V CB 2.091 33.905 31.823 -0.014 0.000 1.025 433 V HN 0.620 nan 8.190 nan 0.000 0.432 434 D N 1.775 122.156 120.400 -0.031 0.000 2.217 434 D HA 0.795 5.435 4.640 0.000 0.000 0.243 434 D C -0.121 176.128 176.300 -0.084 0.000 1.054 434 D CA 0.459 54.436 54.000 -0.038 0.000 0.838 434 D CB 2.064 42.812 40.800 -0.086 0.000 1.162 434 D HN 1.180 nan 8.370 nan 0.000 0.472 435 S N 1.649 117.282 115.700 -0.112 0.000 2.800 435 S HA 0.617 5.087 4.470 0.000 0.000 0.293 435 S C -1.448 172.986 174.600 -0.277 0.000 1.209 435 S CA -0.805 57.307 58.200 -0.146 0.000 0.884 435 S CB 0.780 64.005 63.200 0.041 0.000 1.244 435 S HN 0.333 nan 8.310 nan 0.000 0.540 436 Y N -0.088 120.298 120.300 0.144 0.000 2.499 436 Y HA 0.720 5.271 4.550 0.000 0.000 0.347 436 Y C -0.252 175.706 175.900 0.096 0.000 0.987 436 Y CA -0.810 57.366 58.100 0.126 0.000 1.044 436 Y CB 2.273 40.786 38.460 0.089 0.000 1.245 436 Y HN 0.814 nan 8.280 nan 0.000 0.461 437 V N 0.171 120.227 119.914 0.236 0.000 2.789 437 V HA 0.722 4.843 4.120 0.000 0.000 0.311 437 V C -2.903 173.241 176.094 0.083 0.000 1.073 437 V CA -2.976 59.375 62.300 0.085 0.000 0.921 437 V CB 1.982 33.764 31.823 -0.068 0.000 1.009 437 V HN 0.577 nan 8.190 nan 0.000 0.426 438 P HA 0.029 nan 4.420 nan 0.000 0.264 438 P C -0.847 176.500 177.300 0.078 0.000 1.193 438 P CA 0.278 63.416 63.100 0.063 0.000 0.763 438 P CB 0.304 32.023 31.700 0.031 0.000 0.810 439 Y N 3.551 123.849 120.300 -0.003 0.000 2.620 439 Y HA 0.195 4.745 4.550 0.000 0.000 0.330 439 Y C 1.101 177.010 175.900 0.015 0.000 1.186 439 Y CA 0.214 58.319 58.100 0.008 0.000 1.467 439 Y CB 0.476 38.949 38.460 0.022 0.000 1.262 439 Y HN 0.531 nan 8.280 nan 0.000 0.550 440 A N 4.156 126.711 122.820 -0.441 0.000 2.382 440 A HA 0.574 4.895 4.320 0.000 0.000 0.228 440 A C 1.166 178.449 177.584 -0.503 0.000 1.217 440 A CA 0.547 52.388 52.037 -0.327 0.000 0.923 440 A CB -0.678 18.274 19.000 -0.080 0.000 0.979 440 A HN 1.651 nan 8.150 nan 0.000 0.515 441 G N 0.219 108.340 108.800 -1.132 0.000 2.482 441 G HA2 -0.123 3.837 3.960 0.000 0.000 0.214 441 G HA3 -0.123 3.837 3.960 0.000 0.000 0.214 441 G C -0.745 173.982 174.900 -0.289 0.000 1.271 441 G CA -0.427 44.227 45.100 -0.744 0.000 0.944 441 G HN 0.329 nan 8.290 nan 0.000 0.568 442 K N 0.483 120.761 120.400 -0.204 0.000 2.295 442 K HA 0.289 4.609 4.320 0.000 0.000 0.270 442 K C 1.673 177.961 176.600 -0.519 0.000 1.011 442 K CA -0.026 56.133 56.287 -0.213 0.000 0.953 442 K CB 1.311 33.728 32.500 -0.139 0.000 0.956 442 K HN 0.639 nan 8.250 nan 0.000 0.477 443 L N 2.980 123.834 121.223 -0.615 0.000 2.012 443 L HA -0.255 4.085 4.340 0.000 0.000 0.210 443 L C 2.534 179.028 176.870 -0.627 0.000 1.073 443 L CA 1.779 55.977 54.840 -1.070 0.000 0.748 443 L CB -0.202 41.606 42.059 -0.418 0.000 0.891 443 L HN 0.703 nan 8.230 nan 0.000 0.431 444 K N -0.098 120.111 120.400 -0.320 0.000 2.015 444 K HA -0.291 4.030 4.320 0.000 0.000 0.220 444 K C 1.745 178.242 176.600 -0.173 0.000 1.055 444 K CA 2.512 58.688 56.287 -0.184 0.000 0.951 444 K CB -0.347 32.083 32.500 -0.117 0.000 0.725 444 K HN 0.491 nan 8.250 nan 0.000 0.449 445 D N 0.122 120.411 120.400 -0.185 0.000 2.144 445 D HA -0.149 4.491 4.640 0.000 0.000 0.199 445 D C 1.729 177.947 176.300 -0.136 0.000 0.984 445 D CA 0.907 54.825 54.000 -0.136 0.000 0.834 445 D CB -0.330 40.397 40.800 -0.121 0.000 0.955 445 D HN 0.357 nan 8.370 nan 0.000 0.465 446 N N 0.547 119.106 118.700 -0.235 0.000 2.171 446 N HA -0.083 4.657 4.740 0.000 0.000 0.184 446 N C 2.116 177.620 175.510 -0.010 0.000 1.021 446 N CA 0.484 53.443 53.050 -0.151 0.000 0.854 446 N CB 0.026 38.358 38.487 -0.259 0.000 0.994 446 N HN 0.054 nan 8.380 nan 0.000 0.426 447 V N 1.859 121.746 119.914 -0.046 0.000 2.343 447 V HA -0.190 3.930 4.120 0.000 0.000 0.247 447 V C 2.424 178.549 176.094 0.052 0.000 1.051 447 V CA 1.517 63.879 62.300 0.104 0.000 1.036 447 V CB -0.484 31.399 31.823 0.100 0.000 0.654 447 V HN 0.351 nan 8.190 nan 0.000 0.451 448 E N 0.221 120.421 120.200 -0.001 0.000 2.058 448 E HA -0.248 4.102 4.350 0.000 0.000 0.194 448 E C 2.243 178.845 176.600 0.004 0.000 0.997 448 E CA 1.479 57.877 56.400 -0.004 0.000 0.801 448 E CB -0.218 29.467 29.700 -0.024 0.000 0.746 448 E HN 0.566 nan 8.360 nan 0.000 0.450 449 A N 0.451 123.274 122.820 0.005 0.000 1.877 449 A HA -0.169 4.151 4.320 0.000 0.000 0.216 449 A C 2.398 180.002 177.584 0.033 0.000 1.186 449 A CA 1.860 53.906 52.037 0.013 0.000 0.620 449 A CB -0.661 18.345 19.000 0.010 0.000 0.822 449 A HN 0.282 nan 8.150 nan 0.000 0.443 450 S N -0.039 115.702 115.700 0.068 0.000 2.353 450 S HA -0.105 4.365 4.470 0.000 0.000 0.222 450 S C 1.804 176.418 174.600 0.023 0.000 1.035 450 S CA 1.570 59.811 58.200 0.068 0.000 1.025 450 S CB -0.487 62.786 63.200 0.121 0.000 0.902 450 S HN 0.499 nan 8.310 nan 0.000 0.440 451 L N 1.615 122.850 121.223 0.020 0.000 2.201 451 L HA -0.067 4.273 4.340 0.000 0.000 0.212 451 L C 2.050 178.921 176.870 0.002 0.000 1.105 451 L CA 0.640 55.483 54.840 0.004 0.000 0.775 451 L CB -0.650 41.414 42.059 0.009 0.000 0.913 451 L HN 0.271 nan 8.230 nan 0.000 0.440 452 N N 0.631 119.333 118.700 0.004 0.000 2.188 452 N HA -0.140 4.600 4.740 0.000 0.000 0.184 452 N C 1.755 177.265 175.510 -0.001 0.000 1.018 452 N CA 1.147 54.196 53.050 -0.002 0.000 0.858 452 N CB -0.005 38.479 38.487 -0.004 0.000 0.989 452 N HN 0.367 nan 8.380 nan 0.000 0.426 453 K N 0.323 120.726 120.400 0.005 0.000 2.097 453 K HA 0.018 4.338 4.320 0.000 0.000 0.205 453 K C 1.997 178.602 176.600 0.008 0.000 1.050 453 K CA 0.582 56.873 56.287 0.007 0.000 0.938 453 K CB -0.027 32.483 32.500 0.016 0.000 0.718 453 K HN -0.068 nan 8.250 nan 0.000 0.442 454 V N 2.038 121.955 119.914 0.004 0.000 2.295 454 V HA -0.275 3.845 4.120 0.000 0.000 0.246 454 V C 2.021 178.115 176.094 -0.001 0.000 1.049 454 V CA 1.764 64.064 62.300 -0.000 0.000 1.024 454 V CB -0.378 31.436 31.823 -0.014 0.000 0.648 454 V HN 0.289 nan 8.190 nan 0.000 0.447 455 K N -0.128 120.270 120.400 -0.003 0.000 2.057 455 K HA -0.173 4.148 4.320 0.000 0.000 0.207 455 K C 2.508 179.106 176.600 -0.004 0.000 1.049 455 K CA 1.661 57.945 56.287 -0.005 0.000 0.931 455 K CB -0.395 32.100 32.500 -0.007 0.000 0.714 455 K HN 0.380 nan 8.250 nan 0.000 0.440 456 S N 0.212 115.910 115.700 -0.004 0.000 2.368 456 S HA -0.134 4.337 4.470 0.000 0.000 0.225 456 S C 1.879 176.477 174.600 -0.004 0.000 1.030 456 S CA 1.777 59.974 58.200 -0.005 0.000 0.999 456 S CB -0.288 62.908 63.200 -0.007 0.000 0.844 456 S HN 0.289 nan 8.310 nan 0.000 0.459 457 T N 2.173 116.728 114.554 0.001 0.000 2.821 457 T HA -0.010 4.340 4.350 0.000 0.000 0.267 457 T C 1.819 176.522 174.700 0.005 0.000 1.046 457 T CA 1.481 63.584 62.100 0.005 0.000 1.139 457 T CB -0.280 68.598 68.868 0.018 0.000 0.871 457 T HN 0.392 nan 8.240 nan 0.000 0.454 458 M N 0.431 120.033 119.600 0.003 0.000 2.108 458 M HA -0.108 4.372 4.480 0.000 0.000 0.261 458 M C 2.592 178.891 176.300 -0.000 0.000 1.066 458 M CA 1.227 56.527 55.300 0.001 0.000 1.107 458 M CB -0.623 31.976 32.600 -0.001 0.000 1.356 458 M HN 0.322 nan 8.290 nan 0.000 0.406 459 c N 0.451 119.050 118.600 -0.002 0.000 2.422 459 c HA -0.120 4.450 4.570 0.000 0.000 0.279 459 c C 2.203 176.291 174.090 -0.003 0.000 1.305 459 c CA 1.071 57.398 56.329 -0.004 0.000 1.757 459 c CB -1.627 40.879 42.510 -0.006 0.000 1.962 459 c HN 0.603 nan 8.230 nan 0.000 0.499 460 N N -0.296 118.402 118.700 -0.002 0.000 2.166 460 N HA -0.130 4.610 4.740 0.000 0.000 0.186 460 N C 1.221 176.731 175.510 0.001 0.000 1.019 460 N CA 1.522 54.570 53.050 -0.002 0.000 0.856 460 N CB -0.158 38.326 38.487 -0.004 0.000 0.993 460 N HN 0.475 nan 8.380 nan 0.000 0.426 461 C N -0.062 119.240 119.300 0.003 0.000 2.626 461 C HA 0.328 4.788 4.460 0.000 0.000 0.266 461 C C 1.550 176.542 174.990 0.004 0.000 1.317 461 C CA 0.066 59.087 59.018 0.005 0.000 1.716 461 C CB -1.197 26.547 27.740 0.008 0.000 1.819 461 C HN 0.653 nan 8.230 nan 0.000 0.578 462 G N 0.784 109.585 108.800 0.001 0.000 2.198 462 G HA2 0.038 3.998 3.960 0.000 0.000 0.257 462 G HA3 0.038 3.998 3.960 0.000 0.000 0.257 462 G C -0.098 174.802 174.900 0.000 0.000 1.042 462 G CA 0.279 45.380 45.100 0.001 0.000 0.791 462 G HN 0.990 nan 8.290 nan 0.000 0.502 463 A N -0.667 122.153 122.820 -0.000 0.000 2.343 463 A HA 0.830 5.150 4.320 0.000 0.000 0.316 463 A C 0.836 178.418 177.584 -0.003 0.000 1.104 463 A CA -0.484 51.552 52.037 -0.001 0.000 0.768 463 A CB 1.141 20.141 19.000 -0.000 0.000 1.213 463 A HN 0.589 nan 8.150 nan 0.000 0.456 464 L N 1.473 122.693 121.223 -0.004 0.000 2.590 464 L HA 0.177 4.518 4.340 0.000 0.000 0.227 464 L C 0.981 177.847 176.870 -0.007 0.000 1.099 464 L CA 0.979 55.815 54.840 -0.006 0.000 0.872 464 L CB 0.256 42.310 42.059 -0.007 0.000 1.088 464 L HN 0.920 nan 8.230 nan 0.000 0.479 465 T N -5.356 109.194 114.554 -0.006 0.000 2.841 465 T HA 0.402 4.753 4.350 0.000 0.000 0.296 465 T C 0.912 175.611 174.700 -0.002 0.000 1.166 465 T CA -0.669 61.428 62.100 -0.006 0.000 1.007 465 T CB 1.576 70.438 68.868 -0.010 0.000 1.253 465 T HN -0.123 nan 8.240 nan 0.000 0.511 466 I N 0.746 121.317 120.570 0.002 0.000 2.252 466 I HA 0.021 4.191 4.170 0.000 0.000 0.245 466 I C -0.874 175.247 176.117 0.006 0.000 1.102 466 I CA 0.635 61.940 61.300 0.008 0.000 1.385 466 I CB -0.981 37.032 38.000 0.022 0.000 1.064 466 I HN 0.508 nan 8.210 nan 0.000 0.414 467 P HA -0.207 nan 4.420 nan 0.000 0.217 467 P C 1.549 178.845 177.300 -0.006 0.000 1.150 467 P CA 1.332 64.427 63.100 -0.009 0.000 0.832 467 P CB -0.021 31.661 31.700 -0.029 0.000 0.787 468 Q N -0.613 119.183 119.800 -0.006 0.000 2.119 468 Q HA -0.151 4.189 4.340 0.000 0.000 0.201 468 Q C 1.959 177.959 176.000 0.000 0.000 0.972 468 Q CA 0.958 56.759 55.803 -0.003 0.000 0.847 468 Q CB -0.625 28.111 28.738 -0.004 0.000 0.903 468 Q HN 0.101 nan 8.270 nan 0.000 0.433 469 L N 0.685 121.908 121.223 0.000 0.000 2.056 469 L HA -0.172 4.168 4.340 0.000 0.000 0.207 469 L C 1.992 178.862 176.870 0.000 0.000 1.078 469 L CA 1.804 56.644 54.840 0.000 0.000 0.749 469 L CB -0.282 41.777 42.059 -0.001 0.000 0.901 469 L HN 0.233 nan 8.230 nan 0.000 0.433 470 Q N -1.362 118.439 119.800 0.001 0.000 2.224 470 Q HA -0.161 4.179 4.340 0.000 0.000 0.203 470 Q C 2.340 178.343 176.000 0.004 0.000 0.970 470 Q CA 1.468 57.272 55.803 0.002 0.000 0.865 470 Q CB -0.153 28.591 28.738 0.009 0.000 0.922 470 Q HN 0.621 nan 8.270 nan 0.000 0.445 471 S N 0.372 116.075 115.700 0.005 0.000 2.406 471 S HA -0.019 4.451 4.470 0.000 0.000 0.224 471 S C 1.545 176.150 174.600 0.009 0.000 1.030 471 S CA 0.662 58.867 58.200 0.008 0.000 0.958 471 S CB 0.226 63.431 63.200 0.008 0.000 0.811 471 S HN 0.200 nan 8.310 nan 0.000 0.489 472 K N 1.003 121.407 120.400 0.007 0.000 2.352 472 K HA 0.395 4.716 4.320 0.000 0.000 0.194 472 K C 0.614 177.219 176.600 0.009 0.000 1.038 472 K CA 0.249 56.540 56.287 0.008 0.000 1.023 472 K CB 0.196 32.700 32.500 0.006 0.000 0.840 472 K HN 0.361 nan 8.250 nan 0.000 0.519 473 A N 2.348 125.172 122.820 0.007 0.000 2.565 473 A HA 0.002 4.323 4.320 0.000 0.000 0.237 473 A C -0.481 177.111 177.584 0.014 0.000 1.053 473 A CA 0.475 52.518 52.037 0.009 0.000 0.755 473 A CB 0.012 19.014 19.000 0.004 0.000 0.980 473 A HN 0.158 nan 8.150 nan 0.000 0.506 474 K N 2.093 122.506 120.400 0.021 0.000 2.367 474 K HA 0.561 4.881 4.320 0.000 0.000 0.263 474 K C -1.242 175.384 176.600 0.044 0.000 1.000 474 K CA 0.168 56.472 56.287 0.028 0.000 0.891 474 K CB 1.521 34.036 32.500 0.025 0.000 1.117 474 K HN 0.618 nan 8.250 nan 0.000 0.443 475 I N 1.996 122.599 120.570 0.054 0.000 2.382 475 I HA 0.209 4.379 4.170 0.000 0.000 0.286 475 I C -0.071 176.139 176.117 0.156 0.000 1.002 475 I CA -0.673 60.684 61.300 0.095 0.000 1.135 475 I CB 2.049 40.071 38.000 0.037 0.000 1.288 475 I HN 0.460 nan 8.210 nan 0.000 0.448 476 T N 6.220 120.882 114.554 0.181 0.000 2.888 476 T HA 0.569 4.919 4.350 0.000 0.000 0.284 476 T C -0.701 174.081 174.700 0.137 0.000 1.017 476 T CA -0.469 61.715 62.100 0.140 0.000 1.022 476 T CB 1.295 70.199 68.868 0.060 0.000 1.013 476 T HN 0.318 nan 8.240 nan 0.000 0.465 477 L N 5.435 126.631 121.223 -0.045 0.000 2.375 477 L HA 0.715 5.055 4.340 0.000 0.000 0.271 477 L C -0.382 176.359 176.870 -0.215 0.000 1.107 477 L CA -0.241 54.370 54.840 -0.381 0.000 0.806 477 L CB 1.294 43.068 42.059 -0.476 0.000 1.146 477 L HN 0.532 nan 8.230 nan 0.000 0.447 478 V N 1.382 121.159 119.914 -0.228 0.000 2.667 478 V HA 0.722 4.842 4.120 0.000 0.000 0.308 478 V C 0.097 176.126 176.094 -0.108 0.000 1.048 478 V CA -0.288 61.943 62.300 -0.115 0.000 0.928 478 V CB 1.335 33.122 31.823 -0.061 0.000 1.004 478 V HN 1.000 nan 8.190 nan 0.000 0.444 479 S N 2.559 118.217 115.700 -0.070 0.000 2.563 479 S HA 0.036 4.506 4.470 0.000 0.000 0.284 479 S C 1.391 175.969 174.600 -0.036 0.000 1.331 479 S CA 0.571 58.741 58.200 -0.051 0.000 1.047 479 S CB 0.973 64.151 63.200 -0.037 0.000 0.859 479 S HN 1.518 nan 8.310 nan 0.000 0.514 480 S N 1.871 117.558 115.700 -0.022 0.000 2.382 480 S HA -0.095 4.376 4.470 0.000 0.000 0.228 480 S C 1.338 175.934 174.600 -0.007 0.000 1.027 480 S CA 1.114 59.310 58.200 -0.006 0.000 0.991 480 S CB -0.737 62.465 63.200 0.004 0.000 0.823 480 S HN 0.719 nan 8.310 nan 0.000 0.469 481 V N 0.973 120.880 119.914 -0.012 0.000 3.623 481 V HA 0.205 4.326 4.120 0.000 0.000 0.274 481 V C 1.050 177.132 176.094 -0.021 0.000 1.244 481 V CA 0.593 62.886 62.300 -0.013 0.000 1.182 481 V CB -1.053 30.762 31.823 -0.013 0.000 0.925 481 V HN 0.431 nan 8.190 nan 0.000 0.462 482 S N -1.219 114.467 115.700 -0.024 0.000 3.848 482 S HA 0.638 5.108 4.470 0.000 0.000 0.266 482 S C 0.647 175.231 174.600 -0.027 0.000 1.050 482 S CA 0.249 58.428 58.200 -0.036 0.000 1.322 482 S CB 1.375 64.548 63.200 -0.044 0.000 1.264 482 S HN 0.123 nan 8.310 nan 0.000 0.751 483 I N -0.856 119.693 120.570 -0.035 0.000 4.902 483 I HA -0.268 3.902 4.170 0.000 0.000 0.154 483 I C 1.261 177.355 176.117 -0.037 0.000 1.665 483 I CA 0.733 62.023 61.300 -0.017 0.000 1.108 483 I CB -1.412 36.602 38.000 0.023 0.000 3.095 483 I HN 0.349 nan 8.210 nan 0.000 0.258 484 V N 1.022 120.900 119.914 -0.060 0.000 2.427 484 V HA -0.261 3.860 4.120 0.000 0.000 0.248 484 V C 2.289 178.263 176.094 -0.200 0.000 1.051 484 V CA 2.589 64.836 62.300 -0.087 0.000 1.048 484 V CB -0.436 31.336 31.823 -0.084 0.000 0.666 484 V HN 0.517 nan 8.190 nan 0.000 0.456 485 E N 0.506 120.548 120.200 -0.264 0.000 2.153 485 E HA -0.177 4.173 4.350 0.000 0.000 0.194 485 E C 2.254 178.734 176.600 -0.199 0.000 0.988 485 E CA 1.209 57.359 56.400 -0.417 0.000 0.811 485 E CB -0.341 29.209 29.700 -0.251 0.000 0.746 485 E HN 0.604 nan 8.360 nan 0.000 0.466 486 G N 0.534 109.270 108.800 -0.107 0.000 2.422 486 G HA2 -0.111 3.850 3.960 0.000 0.000 0.218 486 G HA3 -0.111 3.850 3.960 0.000 0.000 0.218 486 G C 0.785 175.664 174.900 -0.035 0.000 1.146 486 G CA 0.662 45.723 45.100 -0.064 0.000 0.769 486 G HN 0.375 nan 8.290 nan 0.000 0.547 487 G N -0.641 108.152 108.800 -0.012 0.000 2.537 487 G HA2 0.555 4.515 3.960 0.000 0.000 0.297 487 G HA3 0.555 4.515 3.960 0.000 0.000 0.297 487 G C -0.010 174.967 174.900 0.130 0.000 1.310 487 G CA 0.019 45.130 45.100 0.018 0.000 1.027 487 G HN 0.557 nan 8.290 nan 0.000 0.505 488 A N 0.570 123.438 122.820 0.081 0.000 2.488 488 A HA 0.557 4.877 4.320 0.000 0.000 0.249 488 A C 0.128 177.798 177.584 0.143 0.000 1.083 488 A CA -0.094 51.987 52.037 0.073 0.000 0.768 488 A CB -0.269 18.733 19.000 0.004 0.000 1.017 488 A HN 1.066 nan 8.150 nan 0.000 0.496 489 H N 0.212 119.272 119.070 -0.017 0.000 2.996 489 H HA 0.410 4.966 4.556 0.000 0.000 0.368 489 H C -0.955 174.367 175.328 -0.009 0.000 1.185 489 H CA -0.555 55.486 56.048 -0.011 0.000 1.160 489 H CB 1.065 30.820 29.762 -0.010 0.000 1.820 489 H HN 0.726 nan 8.280 nan 0.000 0.547 490 D N 0.241 120.660 120.400 0.031 0.000 2.870 490 D HA -0.150 4.490 4.640 0.000 0.000 0.228 490 D C -0.014 176.250 176.300 -0.059 0.000 1.147 490 D CA 1.287 55.279 54.000 -0.013 0.000 0.757 490 D CB -1.502 39.296 40.800 -0.003 0.000 1.091 490 D HN 0.579 nan 8.370 nan 0.000 0.429 491 V N -2.921 116.960 119.914 -0.055 0.000 3.012 491 V HA 0.684 4.804 4.120 0.000 0.000 0.307 491 V C 0.323 176.400 176.094 -0.029 0.000 1.166 491 V CA -1.129 61.139 62.300 -0.054 0.000 0.974 491 V CB 2.710 34.483 31.823 -0.082 0.000 1.040 491 V HN 0.004 nan 8.190 nan 0.000 0.428 492 I N 0.000 120.557 120.570 -0.022 0.000 2.984 492 I HA 0.000 4.170 4.170 0.000 0.000 0.288 492 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 492 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 492 I HN 0.000 nan 8.210 nan 0.000 0.494