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 1mew_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 GIGGGSXXXX REQKGIGRGQ ATAVIDVVAE RNKYFEETGI DATA SEQUENCE YIPVCSDGGI VYDYHMTLAL AMGADFIMLG RYFARFEESP TRKVTINGSV DATA SEQUENCE MKEYWGEGSS RARNWXXXXX XXXXXXXXXE GVDSYVPYAG KLKDNVEASL DATA SEQUENCE NKVKSTMcNC GALTIPQLQS KAKITLVSSV SI 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 0.000 177.390 177.584 -0.324 0.000 1.274 2 A CA 0.000 51.902 52.037 -0.225 0.000 0.836 2 A CB 0.000 18.790 19.000 -0.351 0.000 0.831 3 K N 0.828 120.980 120.400 -0.413 0.000 2.185 3 K HA 0.657 4.977 4.320 0.000 0.000 0.269 3 K C -1.624 174.623 176.600 -0.589 0.000 0.987 3 K CA -0.208 55.851 56.287 -0.381 0.000 0.865 3 K CB 0.656 32.982 32.500 -0.290 0.000 1.090 3 K HN 0.597 nan 8.250 nan 0.000 0.450 4 Y N 1.762 121.945 120.300 -0.195 0.000 2.650 4 Y HA 0.396 4.946 4.550 0.000 0.000 0.331 4 Y C -0.657 175.055 175.900 -0.314 0.000 1.082 4 Y CA -0.638 57.396 58.100 -0.109 0.000 1.171 4 Y CB 1.125 39.576 38.460 -0.015 0.000 1.326 4 Y HN 0.422 nan 8.280 nan 0.000 0.513 5 Y N -0.700 119.708 120.300 0.180 0.000 2.562 5 Y HA 0.324 4.874 4.550 0.000 0.000 0.343 5 Y C 0.736 176.684 175.900 0.080 0.000 1.025 5 Y CA -1.176 56.981 58.100 0.096 0.000 1.082 5 Y CB 1.250 39.745 38.460 0.057 0.000 1.264 5 Y HN 0.559 nan 8.280 nan 0.000 0.478 6 N N 0.103 118.924 118.700 0.201 0.000 2.270 6 N HA -0.075 4.665 4.740 0.000 0.000 0.181 6 N C -0.489 175.092 175.510 0.119 0.000 1.016 6 N CA 0.815 53.940 53.050 0.126 0.000 0.870 6 N CB 0.300 38.846 38.487 0.097 0.000 0.979 6 N HN 0.506 nan 8.380 nan 0.000 0.431 7 E N 0.312 120.595 120.200 0.139 0.000 2.312 7 E HA 0.336 4.686 4.350 0.000 0.000 0.267 7 E C -2.359 174.263 176.600 0.036 0.000 0.894 7 E CA -1.765 54.693 56.400 0.098 0.000 0.773 7 E CB 1.583 31.358 29.700 0.125 0.000 1.241 7 E HN 0.032 nan 8.360 nan 0.000 0.432 8 P HA 0.201 nan 4.420 nan 0.000 0.276 8 P C 0.042 177.115 177.300 -0.378 0.000 1.244 8 P CA -0.426 62.571 63.100 -0.172 0.000 0.801 8 P CB 0.487 32.081 31.700 -0.177 0.000 1.006 9 C N 0.675 119.760 119.300 -0.357 0.000 2.520 9 C HA 0.576 5.036 4.460 0.000 0.000 0.376 9 C C 0.316 174.991 174.990 -0.525 0.000 1.268 9 C CA -0.596 58.212 59.018 -0.350 0.000 2.414 9 C CB -0.321 27.282 27.740 -0.229 0.000 2.521 9 C HN 0.581 nan 8.230 nan 0.000 0.618 10 H N -0.130 118.934 119.070 -0.009 0.000 2.865 10 H HA 0.605 5.161 4.556 0.000 0.000 0.372 10 H C -0.074 175.251 175.328 -0.005 0.000 1.173 10 H CA -0.010 56.049 56.048 0.017 0.000 1.147 10 H CB 2.001 31.813 29.762 0.082 0.000 1.805 10 H HN 0.911 nan 8.280 nan 0.000 0.553 11 T N -1.780 112.841 114.554 0.112 0.000 2.936 11 T HA 0.235 4.585 4.350 0.000 0.000 0.282 11 T C 1.096 175.840 174.700 0.074 0.000 1.003 11 T CA -0.659 61.404 62.100 -0.060 0.000 1.005 11 T CB 0.705 69.539 68.868 -0.057 0.000 1.097 11 T HN 0.226 nan 8.240 nan 0.000 0.532 12 F N 0.994 120.902 119.950 -0.069 0.000 2.192 12 F HA -0.038 4.490 4.527 0.000 0.000 0.301 12 F C 2.316 178.085 175.800 -0.051 0.000 1.079 12 F CA 1.160 59.037 58.000 -0.204 0.000 1.303 12 F CB -1.433 37.073 39.000 -0.823 0.000 1.024 12 F HN 0.645 nan 8.300 nan 0.000 0.494 13 N N -0.200 118.597 118.700 0.162 0.000 2.519 13 N HA -0.148 4.592 4.740 0.000 0.000 0.186 13 N C 1.012 176.690 175.510 0.281 0.000 1.062 13 N CA 0.665 53.937 53.050 0.370 0.000 0.910 13 N CB -0.184 38.492 38.487 0.315 0.000 0.958 13 N HN 0.425 nan 8.380 nan 0.000 0.445 14 E N -0.729 119.572 120.200 0.167 0.000 2.465 14 E HA 0.037 4.387 4.350 0.000 0.000 0.191 14 E C -0.759 175.650 176.600 -0.317 0.000 1.053 14 E CA 0.116 56.459 56.400 -0.095 0.000 0.869 14 E CB 0.366 29.922 29.700 -0.240 0.000 0.977 14 E HN 0.366 nan 8.360 nan 0.000 0.483 15 Y N -0.135 120.260 120.300 0.160 0.000 2.570 15 Y HA 0.543 5.093 4.550 0.000 0.000 0.345 15 Y C -0.138 175.870 175.900 0.180 0.000 1.014 15 Y CA -0.937 57.246 58.100 0.137 0.000 1.063 15 Y CB 1.622 40.168 38.460 0.142 0.000 1.272 15 Y HN -0.192 nan 8.280 nan 0.000 0.477 16 L N 2.318 123.702 121.223 0.268 0.000 2.415 16 L HA 0.551 4.892 4.340 0.000 0.000 0.256 16 L C -1.380 175.568 176.870 0.130 0.000 1.010 16 L CA -0.971 53.957 54.840 0.148 0.000 0.826 16 L CB 2.608 44.693 42.059 0.043 0.000 1.405 16 L HN 0.441 nan 8.230 nan 0.000 0.410 17 L N 2.471 123.741 121.223 0.079 0.000 2.309 17 L HA 0.514 4.854 4.340 0.000 0.000 0.282 17 L C -0.542 176.346 176.870 0.029 0.000 1.036 17 L CA -0.352 54.523 54.840 0.059 0.000 0.806 17 L CB 1.771 43.861 42.059 0.051 0.000 1.220 17 L HN 0.381 nan 8.230 nan 0.000 0.429 18 I N 4.630 125.218 120.570 0.029 0.000 2.315 18 I HA 0.279 4.449 4.170 0.000 0.000 0.291 18 I C -1.967 174.156 176.117 0.011 0.000 1.006 18 I CA -1.901 59.408 61.300 0.015 0.000 1.265 18 I CB 1.425 39.436 38.000 0.018 0.000 1.387 18 I HN 0.316 nan 8.210 nan 0.000 0.475 19 P HA 0.027 nan 4.420 nan 0.000 0.266 19 P C 0.077 177.379 177.300 0.004 0.000 1.193 19 P CA 0.060 63.161 63.100 0.002 0.000 0.770 19 P CB 0.596 32.294 31.700 -0.004 0.000 0.836 20 G N 1.154 109.957 108.800 0.004 0.000 3.075 20 G HA2 0.501 4.461 3.960 0.000 0.000 0.253 20 G HA3 0.501 4.461 3.960 0.000 0.000 0.253 20 G C -1.224 173.677 174.900 0.002 0.000 1.353 20 G CA -0.655 44.448 45.100 0.004 0.000 1.051 20 G HN 0.516 nan 8.290 nan 0.000 0.553 21 L N 0.924 122.148 121.223 0.002 0.000 2.418 21 L HA 0.463 4.803 4.340 0.000 0.000 0.274 21 L C 0.233 177.103 176.870 -0.000 0.000 1.135 21 L CA -0.058 54.783 54.840 0.001 0.000 0.870 21 L CB 0.693 42.753 42.059 0.001 0.000 1.154 21 L HN 0.192 nan 8.230 nan 0.000 0.462 22 S N 3.353 119.052 115.700 -0.001 0.000 2.422 22 S HA 0.429 4.900 4.470 0.000 0.000 0.298 22 S C 0.135 174.733 174.600 -0.002 0.000 1.118 22 S CA -0.497 57.702 58.200 -0.002 0.000 1.083 22 S CB 0.491 63.689 63.200 -0.003 0.000 0.971 22 S HN 0.834 nan 8.310 nan 0.000 0.478 23 T N -0.652 113.901 114.554 -0.002 0.000 2.849 23 T HA 0.273 4.623 4.350 0.000 0.000 0.284 23 T C 1.764 176.462 174.700 -0.003 0.000 1.004 23 T CA -0.599 61.499 62.100 -0.003 0.000 1.021 23 T CB 0.728 69.595 68.868 -0.003 0.000 1.013 23 T HN 0.407 nan 8.240 nan 0.000 0.527 24 V N -0.721 119.191 119.914 -0.004 0.000 2.720 24 V HA -0.106 4.014 4.120 0.000 0.000 0.256 24 V C 1.794 177.885 176.094 -0.005 0.000 1.082 24 V CA 1.914 64.211 62.300 -0.004 0.000 1.101 24 V CB -1.513 30.307 31.823 -0.004 0.000 0.693 24 V HN 0.998 nan 8.190 nan 0.000 0.479 25 D N -0.835 119.563 120.400 -0.005 0.000 2.355 25 D HA -0.024 4.616 4.640 0.000 0.000 0.218 25 D C 0.975 177.271 176.300 -0.005 0.000 1.004 25 D CA 0.288 54.285 54.000 -0.005 0.000 0.880 25 D CB -0.587 40.209 40.800 -0.006 0.000 0.911 25 D HN 0.459 nan 8.370 nan 0.000 0.528 26 c N 2.363 120.960 118.600 -0.005 0.000 2.158 26 c HA 0.482 5.053 4.570 0.000 0.000 0.350 26 c C 0.125 174.212 174.090 -0.004 0.000 1.064 26 c CA -0.986 55.341 56.329 -0.004 0.000 1.507 26 c CB -2.310 40.198 42.510 -0.003 0.000 1.934 26 c HN 0.367 nan 8.230 nan 0.000 0.479 27 I N 3.639 124.206 120.570 -0.005 0.000 2.603 27 I HA 0.488 4.659 4.170 0.000 0.000 0.300 27 I C -2.066 174.049 176.117 -0.004 0.000 1.017 27 I CA -2.626 58.671 61.300 -0.005 0.000 1.098 27 I CB 1.375 39.371 38.000 -0.006 0.000 1.279 27 I HN 0.090 nan 8.210 nan 0.000 0.437 28 P HA -0.226 nan 4.420 nan 0.000 0.216 28 P C 1.662 178.961 177.300 -0.002 0.000 1.154 28 P CA 2.202 65.301 63.100 -0.002 0.000 0.865 28 P CB 0.068 31.768 31.700 -0.001 0.000 0.789 29 S N -2.045 113.653 115.700 -0.004 0.000 2.474 29 S HA -0.096 4.374 4.470 0.000 0.000 0.235 29 S C 1.490 176.086 174.600 -0.007 0.000 0.997 29 S CA 1.202 59.399 58.200 -0.005 0.000 0.949 29 S CB -1.097 62.099 63.200 -0.007 0.000 0.766 29 S HN 0.120 nan 8.310 nan 0.000 0.517 30 N N 0.591 119.287 118.700 -0.007 0.000 2.280 30 N HA 0.258 4.998 4.740 0.000 0.000 0.192 30 N C -0.683 174.822 175.510 -0.007 0.000 1.109 30 N CA -0.002 53.043 53.050 -0.009 0.000 0.855 30 N CB 0.601 39.083 38.487 -0.009 0.000 0.974 30 N HN 0.233 nan 8.380 nan 0.000 0.482 31 V N 1.731 121.642 119.914 -0.005 0.000 2.488 31 V HA 0.113 4.234 4.120 0.000 0.000 0.277 31 V C 0.234 176.326 176.094 -0.003 0.000 1.046 31 V CA -0.644 61.654 62.300 -0.003 0.000 0.986 31 V CB 0.847 32.669 31.823 -0.001 0.000 0.989 31 V HN 0.227 nan 8.190 nan 0.000 0.475 32 N N 4.752 123.450 118.700 -0.004 0.000 2.437 32 N HA 0.244 4.984 4.740 0.000 0.000 0.259 32 N C -0.159 175.351 175.510 -0.001 0.000 0.983 32 N CA -0.499 52.548 53.050 -0.005 0.000 0.937 32 N CB 1.487 39.968 38.487 -0.010 0.000 1.122 32 N HN 0.429 nan 8.380 nan 0.000 0.499 33 L N 1.945 123.170 121.223 0.003 0.000 2.685 33 L HA 0.263 4.603 4.340 0.000 0.000 0.233 33 L C 0.896 177.772 176.870 0.011 0.000 1.173 33 L CA 0.133 54.979 54.840 0.009 0.000 0.961 33 L CB -1.101 40.965 42.059 0.012 0.000 1.217 33 L HN 0.494 nan 8.230 nan 0.000 0.478 34 S N -0.708 114.993 115.700 0.002 0.000 2.572 34 S HA 0.340 4.811 4.470 0.000 0.000 0.279 34 S C 0.296 174.901 174.600 0.009 0.000 1.341 34 S CA 0.218 58.416 58.200 -0.004 0.000 1.043 34 S CB 0.437 63.627 63.200 -0.017 0.000 0.887 34 S HN 0.367 nan 8.310 nan 0.000 0.516 35 T N 4.146 118.708 114.554 0.013 0.000 2.942 35 T HA 0.530 4.880 4.350 0.000 0.000 0.327 35 T C -3.133 171.604 174.700 0.061 0.000 1.360 35 T CA -1.251 60.885 62.100 0.059 0.000 1.055 35 T CB 1.752 70.688 68.868 0.113 0.000 1.261 35 T HN 0.542 nan 8.240 nan 0.000 0.485 36 P HA 0.255 nan 4.420 nan 0.000 0.276 36 P C 0.168 177.592 177.300 0.206 0.000 1.230 36 P CA -0.409 62.811 63.100 0.200 0.000 0.776 36 P CB 1.351 33.304 31.700 0.421 0.000 0.888 37 L N 4.607 125.880 121.223 0.083 0.000 2.388 37 L HA 0.126 4.467 4.340 0.000 0.000 0.209 37 L C 0.534 177.546 176.870 0.237 0.000 1.061 37 L CA 1.032 55.828 54.840 -0.075 0.000 0.834 37 L CB 0.225 42.134 42.059 -0.250 0.000 1.029 37 L HN 0.293 nan 8.230 nan 0.000 0.473 38 V N -1.965 118.135 119.914 0.310 0.000 2.864 38 V HA 0.442 4.563 4.120 0.000 0.000 0.314 38 V C -0.342 176.004 176.094 0.421 0.000 1.073 38 V CA -1.152 61.377 62.300 0.381 0.000 0.956 38 V CB 1.273 33.276 31.823 0.300 0.000 1.023 38 V HN 0.367 nan 8.190 nan 0.000 0.435 39 K N 2.355 122.945 120.400 0.317 0.000 2.440 39 K HA 0.452 4.772 4.320 0.000 0.000 0.270 39 K C -0.732 176.059 176.600 0.318 0.000 0.980 39 K CA 0.082 56.498 56.287 0.214 0.000 0.953 39 K CB 0.307 32.879 32.500 0.118 0.000 0.925 39 K HN 0.934 nan 8.250 nan 0.000 0.497 40 F N -2.482 117.616 119.950 0.247 0.000 2.711 40 F HA 0.350 4.877 4.527 0.000 0.000 0.313 40 F C -1.015 174.936 175.800 0.251 0.000 1.141 40 F CA -1.520 56.602 58.000 0.202 0.000 0.941 40 F CB 0.949 40.045 39.000 0.160 0.000 1.349 40 F HN 0.305 nan 8.300 nan 0.000 0.464 41 Q N 1.131 121.170 119.800 0.400 0.000 2.256 41 Q HA 0.250 4.590 4.340 0.000 0.000 0.232 41 Q C -0.695 175.569 176.000 0.440 0.000 0.965 41 Q CA -0.923 55.065 55.803 0.308 0.000 0.908 41 Q CB 1.712 30.571 28.738 0.202 0.000 1.209 41 Q HN 0.769 nan 8.270 nan 0.000 0.489 42 K N -0.341 120.289 120.400 0.385 0.000 2.489 42 K HA 0.093 4.414 4.320 0.000 0.000 0.278 42 K C 0.726 177.503 176.600 0.295 0.000 1.000 42 K CA 1.225 57.780 56.287 0.447 0.000 1.012 42 K CB -0.141 32.514 32.500 0.258 0.000 0.903 42 K HN 0.805 nan 8.250 nan 0.000 0.485 43 G N 2.247 111.215 108.800 0.280 0.000 2.258 43 G HA2 -0.293 3.667 3.960 0.000 0.000 0.233 43 G HA3 -0.293 3.667 3.960 0.000 0.000 0.233 43 G C -0.112 174.858 174.900 0.116 0.000 1.006 43 G CA 0.510 45.706 45.100 0.160 0.000 0.620 43 G HN 0.722 nan 8.290 nan 0.000 0.511 44 Q N -0.299 119.603 119.800 0.169 0.000 2.207 44 Q HA 0.824 5.164 4.340 0.000 0.000 0.237 44 Q C -0.502 175.362 176.000 -0.227 0.000 0.998 44 Q CA -1.038 54.791 55.803 0.043 0.000 0.951 44 Q CB 0.907 29.710 28.738 0.108 0.000 1.213 44 Q HN 0.221 nan 8.270 nan 0.000 0.499 45 Q N 0.366 119.964 119.800 -0.337 0.000 2.248 45 Q HA 0.360 4.700 4.340 0.000 0.000 0.263 45 Q C -0.814 174.795 176.000 -0.651 0.000 1.007 45 Q CA -0.568 54.870 55.803 -0.609 0.000 0.877 45 Q CB 2.131 30.686 28.738 -0.306 0.000 1.315 45 Q HN 0.698 nan 8.270 nan 0.000 0.454 46 S N 0.298 115.553 115.700 -0.742 0.000 2.564 46 S HA 0.027 4.497 4.470 0.000 0.000 0.278 46 S C 0.884 175.448 174.600 -0.060 0.000 1.333 46 S CA -0.065 58.017 58.200 -0.197 0.000 1.048 46 S CB 0.455 63.683 63.200 0.047 0.000 0.900 46 S HN 0.475 nan 8.310 nan 0.000 0.505 47 E N 2.628 122.857 120.200 0.047 0.000 2.204 47 E HA 0.005 4.355 4.350 0.000 0.000 0.195 47 E C -0.173 176.436 176.600 0.016 0.000 0.990 47 E CA 0.871 57.289 56.400 0.031 0.000 0.821 47 E CB 0.051 29.790 29.700 0.064 0.000 0.750 47 E HN 0.594 nan 8.360 nan 0.000 0.477 48 I N 1.536 122.125 120.570 0.032 0.000 2.447 48 I HA 0.240 4.410 4.170 0.000 0.000 0.287 48 I C -0.732 175.375 176.117 -0.017 0.000 1.023 48 I CA -0.651 60.650 61.300 0.002 0.000 1.083 48 I CB 1.589 39.594 38.000 0.008 0.000 1.245 48 I HN -0.105 nan 8.210 nan 0.000 0.434 49 N N 7.289 125.963 118.700 -0.043 0.000 2.354 49 N HA 0.528 5.268 4.740 0.000 0.000 0.287 49 N C -0.809 174.659 175.510 -0.070 0.000 1.016 49 N CA -0.600 52.418 53.050 -0.052 0.000 0.871 49 N CB 2.851 41.307 38.487 -0.052 0.000 1.299 49 N HN 0.382 nan 8.380 nan 0.000 0.482 50 L N 1.852 123.017 121.223 -0.096 0.000 2.436 50 L HA 0.224 4.564 4.340 0.000 0.000 0.265 50 L C 1.539 178.380 176.870 -0.048 0.000 1.168 50 L CA -0.301 54.480 54.840 -0.098 0.000 0.815 50 L CB 0.682 42.652 42.059 -0.148 0.000 1.109 50 L HN 0.322 nan 8.230 nan 0.000 0.462 51 K N 1.657 122.037 120.400 -0.032 0.000 2.243 51 K HA 0.214 4.534 4.320 0.000 0.000 0.201 51 K C 0.026 176.626 176.600 -0.000 0.000 1.051 51 K CA 0.667 56.947 56.287 -0.010 0.000 0.970 51 K CB 0.030 32.531 32.500 0.001 0.000 0.755 51 K HN 0.548 nan 8.250 nan 0.000 0.465 52 I N -3.323 117.248 120.570 0.001 0.000 2.730 52 I HA 0.412 4.583 4.170 0.000 0.000 0.298 52 I C -2.433 173.700 176.117 0.027 0.000 1.089 52 I CA -2.573 58.740 61.300 0.021 0.000 1.041 52 I CB 2.771 40.793 38.000 0.037 0.000 1.235 52 I HN -0.230 nan 8.210 nan 0.000 0.423 53 P HA 0.217 nan 4.420 nan 0.000 0.254 53 P C -0.743 176.639 177.300 0.136 0.000 1.631 53 P CA 0.262 63.423 63.100 0.101 0.000 0.861 53 P CB -0.149 31.611 31.700 0.101 0.000 1.663 54 L N 0.556 121.853 121.223 0.124 0.000 2.362 54 L HA 0.589 4.929 4.340 0.000 0.000 0.275 54 L C 0.196 177.183 176.870 0.196 0.000 0.998 54 L CA -1.218 53.744 54.840 0.203 0.000 0.820 54 L CB 2.565 44.787 42.059 0.271 0.000 1.270 54 L HN -0.196 nan 8.230 nan 0.000 0.415 55 V N -0.291 119.776 119.914 0.255 0.000 2.789 55 V HA 0.711 4.831 4.120 0.000 0.000 0.311 55 V C 0.012 176.214 176.094 0.179 0.000 1.073 55 V CA -0.619 61.788 62.300 0.179 0.000 0.921 55 V CB 1.837 33.856 31.823 0.326 0.000 1.009 55 V HN 0.816 nan 8.190 nan 0.000 0.426 56 S N 3.582 119.232 115.700 -0.083 0.000 2.565 56 S HA 0.804 5.274 4.470 0.000 0.000 0.274 56 S C 0.494 175.186 174.600 0.153 0.000 1.309 56 S CA -0.054 58.071 58.200 -0.125 0.000 1.043 56 S CB 1.234 64.123 63.200 -0.518 0.000 0.939 56 S HN 2.172 nan 8.310 nan 0.000 0.504 57 A N 2.696 125.629 122.820 0.188 0.000 2.507 57 A HA 0.325 4.645 4.320 0.000 0.000 0.235 57 A C 0.645 178.327 177.584 0.163 0.000 1.070 57 A CA -0.536 51.601 52.037 0.168 0.000 0.768 57 A CB -0.490 18.605 19.000 0.159 0.000 1.011 57 A HN 0.912 nan 8.150 nan 0.000 0.502 58 I N 2.100 122.758 120.570 0.147 0.000 2.382 58 I HA 0.083 4.253 4.170 0.000 0.000 0.297 58 I C -0.168 176.032 176.117 0.139 0.000 1.172 58 I CA 0.710 62.117 61.300 0.177 0.000 1.825 58 I CB -1.188 36.893 38.000 0.134 0.000 1.509 58 I HN 0.505 nan 8.210 nan 0.000 0.842 59 M N 2.103 121.763 119.600 0.100 0.000 2.446 59 M HA 0.297 4.777 4.480 0.000 0.000 0.294 59 M C 0.666 176.765 176.300 -0.335 0.000 1.158 59 M CA -0.571 54.685 55.300 -0.073 0.000 0.899 59 M CB 2.629 35.159 32.600 -0.116 0.000 1.687 59 M HN 0.214 nan 8.290 nan 0.000 0.455 60 Q N 0.296 119.690 119.800 -0.677 0.000 2.135 60 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 60 Q C 1.518 176.993 176.000 -0.875 0.000 0.981 60 Q CA 1.897 56.888 55.803 -1.354 0.000 0.856 60 Q CB -0.200 28.136 28.738 -0.670 0.000 0.902 60 Q HN 0.858 nan 8.270 nan 0.000 0.425 61 S N -0.747 114.425 115.700 -0.880 0.000 2.631 61 S HA 0.120 4.590 4.470 0.000 0.000 0.217 61 S C 1.224 175.613 174.600 -0.351 0.000 0.958 61 S CA 0.297 57.975 58.200 -0.868 0.000 0.920 61 S CB 0.795 63.084 63.200 -1.518 0.000 0.776 61 S HN 0.308 nan 8.310 nan 0.000 0.517 62 V N -1.037 118.748 119.914 -0.216 0.000 3.219 62 V HA 0.404 4.525 4.120 0.000 0.000 0.214 62 V C 0.018 176.114 176.094 0.003 0.000 1.433 62 V CA 0.373 62.643 62.300 -0.050 0.000 1.301 62 V CB 0.247 32.092 31.823 0.037 0.000 1.160 62 V HN 0.315 nan 8.190 nan 0.000 0.505 63 S N 2.451 118.184 115.700 0.056 0.000 3.489 63 S HA 0.722 5.192 4.470 0.000 0.000 0.227 63 S C 0.314 175.052 174.600 0.230 0.000 1.360 63 S CA 0.249 58.517 58.200 0.113 0.000 0.934 63 S CB 0.134 63.419 63.200 0.142 0.000 1.410 63 S HN 0.942 nan 8.310 nan 0.000 0.483 64 G N 1.077 109.965 108.800 0.147 0.000 2.671 64 G HA2 0.387 4.347 3.960 0.000 0.000 0.275 64 G HA3 0.387 4.347 3.960 0.000 0.000 0.275 64 G C 0.488 175.405 174.900 0.027 0.000 1.368 64 G CA -0.543 44.659 45.100 0.170 0.000 1.044 64 G HN 0.468 nan 8.290 nan 0.000 0.543 65 E N -0.326 119.875 120.200 0.002 0.000 2.031 65 E HA -0.125 4.225 4.350 0.000 0.000 0.193 65 E C 2.413 178.928 176.600 -0.141 0.000 0.994 65 E CA 1.148 57.506 56.400 -0.070 0.000 0.800 65 E CB -0.040 29.632 29.700 -0.047 0.000 0.752 65 E HN 0.392 nan 8.360 nan 0.000 0.447 66 K N 0.128 120.463 120.400 -0.108 0.000 2.103 66 K HA -0.190 4.131 4.320 0.000 0.000 0.207 66 K C 2.141 178.652 176.600 -0.149 0.000 1.048 66 K CA 1.358 57.556 56.287 -0.148 0.000 0.930 66 K CB -0.174 32.288 32.500 -0.063 0.000 0.716 66 K HN 0.069 nan 8.250 nan 0.000 0.444 67 M N 1.271 120.817 119.600 -0.090 0.000 2.067 67 M HA -0.106 4.374 4.480 0.000 0.000 0.260 67 M C 2.100 178.292 176.300 -0.181 0.000 1.069 67 M CA 1.806 57.049 55.300 -0.094 0.000 1.117 67 M CB -0.505 32.061 32.600 -0.058 0.000 1.334 67 M HN 0.120 nan 8.290 nan 0.000 0.407 68 A N 0.108 122.818 122.820 -0.184 0.000 1.917 68 A HA -0.177 4.143 4.320 0.000 0.000 0.219 68 A C 2.231 179.629 177.584 -0.309 0.000 1.182 68 A CA 2.252 54.154 52.037 -0.224 0.000 0.633 68 A CB -1.233 17.659 19.000 -0.181 0.000 0.819 68 A HN 0.636 nan 8.150 nan 0.000 0.448 69 I N -0.582 119.759 120.570 -0.381 0.000 2.202 69 I HA -0.227 3.943 4.170 0.000 0.000 0.242 69 I C 2.990 178.763 176.117 -0.572 0.000 1.091 69 I CA 0.997 61.931 61.300 -0.611 0.000 1.368 69 I CB -0.376 37.179 38.000 -0.742 0.000 1.058 69 I HN 0.347 nan 8.210 nan 0.000 0.410 70 A N 0.603 123.203 122.820 -0.365 0.000 1.902 70 A HA -0.217 4.103 4.320 0.000 0.000 0.217 70 A C 2.232 179.688 177.584 -0.213 0.000 1.181 70 A CA 1.605 53.490 52.037 -0.254 0.000 0.623 70 A CB -0.743 18.166 19.000 -0.153 0.000 0.818 70 A HN 0.382 nan 8.150 nan 0.000 0.443 71 L N -0.453 120.644 121.223 -0.209 0.000 2.072 71 L HA 0.089 4.429 4.340 0.000 0.000 0.205 71 L C 2.653 179.421 176.870 -0.170 0.000 1.079 71 L CA 2.004 56.748 54.840 -0.159 0.000 0.752 71 L CB -0.948 40.964 42.059 -0.245 0.000 0.906 71 L HN 0.324 nan 8.230 nan 0.000 0.436 72 A N -0.373 122.295 122.820 -0.253 0.000 1.940 72 A HA -0.234 4.087 4.320 0.000 0.000 0.219 72 A C 2.411 179.896 177.584 -0.164 0.000 1.176 72 A CA 1.756 53.668 52.037 -0.208 0.000 0.631 72 A CB -0.572 18.276 19.000 -0.253 0.000 0.814 72 A HN 0.494 nan 8.150 nan 0.000 0.446 73 R N -0.531 119.790 120.500 -0.299 0.000 2.152 73 R HA -0.089 4.252 4.340 0.000 0.000 0.232 73 R C 1.282 177.555 176.300 -0.045 0.000 1.117 73 R CA 1.273 57.286 56.100 -0.144 0.000 0.981 73 R CB -0.084 30.098 30.300 -0.196 0.000 0.870 73 R HN 0.454 nan 8.270 nan 0.000 0.451 74 E N -1.092 119.074 120.200 -0.057 0.000 2.479 74 E HA 0.065 4.415 4.350 0.000 0.000 0.193 74 E C 1.062 177.664 176.600 0.004 0.000 1.049 74 E CA 0.689 57.081 56.400 -0.014 0.000 0.870 74 E CB 1.082 30.782 29.700 0.001 0.000 0.944 74 E HN 0.540 nan 8.360 nan 0.000 0.492 75 G N 0.404 109.199 108.800 -0.008 0.000 2.184 75 G HA2 -0.183 3.777 3.960 0.000 0.000 0.206 75 G HA3 -0.183 3.777 3.960 0.000 0.000 0.206 75 G C 0.645 175.529 174.900 -0.027 0.000 0.995 75 G CA -0.090 45.007 45.100 -0.005 0.000 0.651 75 G HN 0.526 nan 8.290 nan 0.000 0.511 76 G N -0.820 107.959 108.800 -0.036 0.000 2.671 76 G HA2 0.768 4.728 3.960 0.000 0.000 0.275 76 G HA3 0.768 4.728 3.960 0.000 0.000 0.275 76 G C -0.594 174.231 174.900 -0.125 0.000 1.368 76 G CA -0.350 44.715 45.100 -0.059 0.000 1.044 76 G HN 0.962 nan 8.290 nan 0.000 0.543 77 I N -1.120 119.351 120.570 -0.165 0.000 2.827 77 I HA 0.484 4.654 4.170 0.000 0.000 0.298 77 I C -0.672 175.278 176.117 -0.278 0.000 1.235 77 I CA -0.590 60.558 61.300 -0.253 0.000 1.021 77 I CB 2.301 40.101 38.000 -0.333 0.000 1.259 77 I HN 0.464 nan 8.210 nan 0.000 0.427 78 S N 4.992 120.495 115.700 -0.327 0.000 2.593 78 S HA 0.608 5.078 4.470 0.000 0.000 0.297 78 S C -1.017 173.378 174.600 -0.343 0.000 1.112 78 S CA -0.315 57.741 58.200 -0.240 0.000 1.043 78 S CB 1.272 64.352 63.200 -0.200 0.000 1.054 78 S HN 0.349 nan 8.310 nan 0.000 0.516 79 F N 1.886 121.825 119.950 -0.020 0.000 2.307 79 F HA 0.415 4.942 4.527 0.000 0.000 0.369 79 F C -0.111 175.707 175.800 0.030 0.000 1.076 79 F CA -0.860 57.154 58.000 0.025 0.000 1.149 79 F CB 0.166 39.214 39.000 0.080 0.000 1.410 79 F HN 0.314 nan 8.300 nan 0.000 0.481 80 I N 4.464 125.071 120.570 0.061 0.000 2.906 80 I HA -0.183 3.988 4.170 0.000 0.000 0.301 80 I C 0.398 176.521 176.117 0.011 0.000 1.221 80 I CA -0.020 61.277 61.300 -0.005 0.000 1.435 80 I CB -0.734 37.178 38.000 -0.147 0.000 1.345 80 I HN 0.263 nan 8.210 nan 0.000 0.558 81 F N 4.211 124.165 119.950 0.007 0.000 2.602 81 F HA 0.404 4.932 4.527 0.000 0.000 0.367 81 F C 1.311 177.070 175.800 -0.068 0.000 1.126 81 F CA -0.711 57.279 58.000 -0.015 0.000 1.321 81 F CB -0.148 38.829 39.000 -0.038 0.000 1.094 81 F HN 0.526 nan 8.300 nan 0.000 0.594 82 G N 0.813 109.623 108.800 0.017 0.000 3.088 82 G HA2 0.037 3.997 3.960 0.000 0.000 0.217 82 G HA3 0.037 3.997 3.960 0.000 0.000 0.217 82 G C 0.386 175.138 174.900 -0.247 0.000 1.159 82 G CA 0.245 45.271 45.100 -0.124 0.000 0.760 82 G HN 0.845 nan 8.290 nan 0.000 0.550 83 S N 0.534 116.167 115.700 -0.112 0.000 4.069 83 S HA 0.437 4.907 4.470 0.000 0.000 0.192 83 S C 0.149 174.169 174.600 -0.967 0.000 1.441 83 S CA -0.553 57.404 58.200 -0.405 0.000 0.994 83 S CB -0.513 62.718 63.200 0.050 0.000 1.456 83 S HN 0.696 nan 8.310 nan 0.000 0.458 84 Q N -0.742 118.184 119.800 -1.457 0.000 2.738 84 Q HA 0.496 4.836 4.340 0.000 0.000 0.301 84 Q C -0.898 174.507 176.000 -0.991 0.000 0.901 84 Q CA -1.146 54.050 55.803 -1.012 0.000 0.756 84 Q CB 0.324 28.840 28.738 -0.369 0.000 1.463 84 Q HN 0.331 nan 8.270 nan 0.000 0.432 85 S N -0.126 115.394 115.700 -0.300 0.000 2.573 85 S HA 0.148 4.618 4.470 0.000 0.000 0.277 85 S C 1.143 175.688 174.600 -0.092 0.000 1.346 85 S CA -0.386 57.807 58.200 -0.012 0.000 1.034 85 S CB 0.075 63.336 63.200 0.101 0.000 0.879 85 S HN 0.620 nan 8.310 nan 0.000 0.528 86 I N 1.642 122.217 120.570 0.008 0.000 2.264 86 I HA -0.196 3.974 4.170 0.000 0.000 0.248 86 I C 2.458 178.558 176.117 -0.029 0.000 1.111 86 I CA 1.541 62.833 61.300 -0.013 0.000 1.382 86 I CB -0.478 37.542 38.000 0.034 0.000 1.060 86 I HN 0.751 nan 8.210 nan 0.000 0.418 87 E N 0.590 120.784 120.200 -0.009 0.000 2.072 87 E HA -0.146 4.204 4.350 0.000 0.000 0.191 87 E C 2.190 178.768 176.600 -0.038 0.000 0.985 87 E CA 1.369 57.760 56.400 -0.015 0.000 0.801 87 E CB -0.658 29.044 29.700 0.003 0.000 0.750 87 E HN 0.377 nan 8.360 nan 0.000 0.452 88 S N 1.421 117.088 115.700 -0.055 0.000 2.355 88 S HA -0.192 4.278 4.470 0.000 0.000 0.222 88 S C 2.050 176.565 174.600 -0.142 0.000 1.031 88 S CA 1.415 59.567 58.200 -0.079 0.000 0.993 88 S CB -0.239 62.912 63.200 -0.081 0.000 0.859 88 S HN 0.369 nan 8.310 nan 0.000 0.453 89 Q N 1.034 120.712 119.800 -0.204 0.000 2.050 89 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 89 Q C 2.232 178.148 176.000 -0.139 0.000 0.980 89 Q CA 1.413 57.062 55.803 -0.256 0.000 0.840 89 Q CB -0.369 28.204 28.738 -0.276 0.000 0.898 89 Q HN 0.534 nan 8.270 nan 0.000 0.424 90 A N 0.731 123.503 122.820 -0.081 0.000 1.940 90 A HA -0.136 4.184 4.320 0.000 0.000 0.219 90 A C 2.261 179.845 177.584 0.001 0.000 1.176 90 A CA 1.708 53.728 52.037 -0.028 0.000 0.631 90 A CB -0.928 18.062 19.000 -0.017 0.000 0.814 90 A HN 0.574 nan 8.150 nan 0.000 0.446 91 A N -0.624 122.187 122.820 -0.015 0.000 1.898 91 A HA -0.096 4.224 4.320 0.000 0.000 0.216 91 A C 2.255 179.866 177.584 0.046 0.000 1.181 91 A CA 1.738 53.789 52.037 0.023 0.000 0.620 91 A CB -0.509 18.492 19.000 0.002 0.000 0.819 91 A HN 0.531 nan 8.150 nan 0.000 0.442 92 M N -0.841 118.747 119.600 -0.021 0.000 2.117 92 M HA -0.127 4.353 4.480 0.000 0.000 0.262 92 M C 2.140 178.430 176.300 -0.017 0.000 1.065 92 M CA 1.327 56.607 55.300 -0.033 0.000 1.114 92 M CB -0.450 32.080 32.600 -0.115 0.000 1.361 92 M HN 0.263 nan 8.290 nan 0.000 0.408 93 V N -0.477 119.425 119.914 -0.021 0.000 2.295 93 V HA -0.314 3.806 4.120 0.000 0.000 0.246 93 V C 2.252 178.368 176.094 0.037 0.000 1.049 93 V CA 2.385 64.679 62.300 -0.010 0.000 1.024 93 V CB -0.933 30.885 31.823 -0.008 0.000 0.648 93 V HN 0.475 nan 8.190 nan 0.000 0.447 94 H N 0.525 119.588 119.070 -0.013 0.000 2.352 94 H HA -0.140 4.416 4.556 0.001 0.000 0.299 94 H C 2.152 177.500 175.328 0.033 0.000 1.097 94 H CA 1.963 58.016 56.048 0.009 0.000 1.311 94 H CB -0.283 29.484 29.762 0.008 0.000 1.377 94 H HN 0.370 nan 8.280 nan 0.000 0.504 95 A N -0.234 122.637 122.820 0.084 0.000 1.940 95 A HA -0.143 4.177 4.320 0.000 0.000 0.219 95 A C 2.662 180.290 177.584 0.074 0.000 1.176 95 A CA 1.808 53.890 52.037 0.076 0.000 0.631 95 A CB -0.884 18.174 19.000 0.097 0.000 0.814 95 A HN 0.339 nan 8.150 nan 0.000 0.446 96 V N 0.253 120.182 119.914 0.025 0.000 2.379 96 V HA -0.180 3.941 4.120 0.000 0.000 0.245 96 V C 2.385 178.526 176.094 0.078 0.000 1.044 96 V CA 1.952 64.270 62.300 0.030 0.000 1.036 96 V CB -0.531 31.271 31.823 -0.036 0.000 0.664 96 V HN 0.402 nan 8.190 nan 0.000 0.453 97 K N 0.585 120.977 120.400 -0.013 0.000 2.211 97 K HA -0.064 4.257 4.320 0.000 0.000 0.203 97 K C 1.287 177.839 176.600 -0.080 0.000 1.050 97 K CA 1.186 57.443 56.287 -0.050 0.000 0.945 97 K CB -0.546 31.894 32.500 -0.099 0.000 0.732 97 K HN 0.588 nan 8.250 nan 0.000 0.451 98 N N -0.375 118.257 118.700 -0.113 0.000 2.214 98 N HA 0.055 4.795 4.740 0.000 0.000 0.214 98 N C 0.810 176.328 175.510 0.014 0.000 1.132 98 N CA -0.280 52.705 53.050 -0.107 0.000 0.856 98 N CB 0.084 38.431 38.487 -0.233 0.000 1.020 98 N HN -0.050 nan 8.380 nan 0.000 0.509 99 F N 2.212 122.140 119.950 -0.037 0.000 2.126 99 F HA -0.073 4.454 4.527 0.000 0.000 0.299 99 F C 1.217 177.019 175.800 0.005 0.000 1.096 99 F CA 1.375 59.386 58.000 0.020 0.000 1.255 99 F CB 0.172 39.241 39.000 0.116 0.000 0.997 99 F HN -0.154 nan 8.300 nan 0.000 0.479 100 K N 0.482 120.862 120.400 -0.032 0.000 2.790 100 K HA 0.325 4.645 4.320 0.000 0.000 0.229 100 K C 0.200 176.708 176.600 -0.155 0.000 1.040 100 K CA 0.031 56.229 56.287 -0.148 0.000 1.211 100 K CB -0.242 32.164 32.500 -0.156 0.000 1.002 100 K HN 0.205 nan 8.250 nan 0.000 0.479 223 N N 2.026 120.794 118.700 0.113 0.000 2.273 223 N HA 0.055 4.796 4.740 0.000 0.000 0.231 223 N C -0.152 175.390 175.510 0.054 0.000 1.134 223 N CA -0.069 53.024 53.050 0.071 0.000 0.856 223 N CB 0.753 39.274 38.487 0.056 0.000 1.068 223 N HN 0.454 nan 8.380 nan 0.000 0.510 224 E N 0.191 120.433 120.200 0.070 0.000 2.373 224 E HA 0.086 4.437 4.350 0.000 0.000 0.267 224 E C -0.517 176.137 176.600 0.089 0.000 1.032 224 E CA -0.572 55.894 56.400 0.109 0.000 0.889 224 E CB 1.061 30.887 29.700 0.211 0.000 0.984 224 E HN -0.034 nan 8.360 nan 0.000 0.425 225 L N 4.858 126.135 121.223 0.091 0.000 2.261 225 L HA 0.278 4.619 4.340 0.000 0.000 0.289 225 L C -0.728 176.191 176.870 0.081 0.000 1.059 225 L CA -0.370 54.498 54.840 0.047 0.000 0.816 225 L CB 0.848 42.904 42.059 -0.005 0.000 1.191 225 L HN 0.588 nan 8.230 nan 0.000 0.431 226 V N 1.295 121.226 119.914 0.028 0.000 3.160 226 V HA 0.797 4.917 4.120 0.000 0.000 0.310 226 V C -0.678 175.399 176.094 -0.027 0.000 1.181 226 V CA -0.859 61.436 62.300 -0.008 0.000 1.047 226 V CB 1.812 33.595 31.823 -0.067 0.000 1.068 226 V HN 0.720 nan 8.190 nan 0.000 0.441 227 D N 0.401 120.777 120.400 -0.040 0.000 2.511 227 D HA 0.343 4.983 4.640 0.000 0.000 0.276 227 D C 1.400 177.677 176.300 -0.039 0.000 1.220 227 D CA 0.170 54.149 54.000 -0.035 0.000 1.077 227 D CB 0.610 41.390 40.800 -0.034 0.000 1.126 227 D HN 0.815 nan 8.370 nan 0.000 0.583 228 S N -1.557 114.125 115.700 -0.030 0.000 2.442 228 S HA -0.224 4.246 4.470 0.000 0.000 0.236 228 S C 1.269 175.847 174.600 -0.036 0.000 1.007 228 S CA 0.850 59.032 58.200 -0.029 0.000 0.965 228 S CB -0.655 62.532 63.200 -0.020 0.000 0.773 228 S HN 0.556 nan 8.310 nan 0.000 0.504 229 Q N 0.207 119.981 119.800 -0.043 0.000 2.280 229 Q HA 0.255 4.595 4.340 0.000 0.000 0.201 229 Q C -0.250 175.704 176.000 -0.075 0.000 0.890 229 Q CA -0.293 55.479 55.803 -0.051 0.000 0.947 229 Q CB 0.199 28.909 28.738 -0.047 0.000 1.081 229 Q HN 0.214 nan 8.270 nan 0.000 0.502 230 K N 0.148 120.497 120.400 -0.084 0.000 3.281 230 K HA -0.163 4.157 4.320 0.000 0.000 0.295 230 K C -0.701 175.779 176.600 -0.201 0.000 1.233 230 K CA 0.819 57.031 56.287 -0.124 0.000 0.866 230 K CB -1.347 31.083 32.500 -0.117 0.000 1.265 230 K HN 0.368 nan 8.250 nan 0.000 0.482 231 R N 0.094 120.497 120.500 -0.163 0.000 2.404 231 R HA 0.296 4.636 4.340 0.000 0.000 0.291 231 R C 0.118 176.328 176.300 -0.151 0.000 1.025 231 R CA -0.794 55.192 56.100 -0.190 0.000 0.991 231 R CB 0.385 30.625 30.300 -0.101 0.000 1.053 231 R HN -0.110 nan 8.270 nan 0.000 0.479 232 Y N 1.556 121.841 120.300 -0.026 0.000 2.702 232 Y HA -0.054 4.497 4.550 0.000 0.000 0.336 232 Y C 0.662 176.516 175.900 -0.077 0.000 1.235 232 Y CA 0.163 58.232 58.100 -0.051 0.000 1.492 232 Y CB 0.103 38.528 38.460 -0.059 0.000 1.308 232 Y HN 0.306 nan 8.280 nan 0.000 0.589 233 L N 2.970 124.242 121.223 0.083 0.000 2.417 233 L HA 0.538 4.878 4.340 0.000 0.000 0.268 233 L C -0.216 176.603 176.870 -0.085 0.000 1.158 233 L CA -0.128 54.696 54.840 -0.027 0.000 0.819 233 L CB 1.159 43.181 42.059 -0.063 0.000 1.112 233 L HN 0.524 nan 8.230 nan 0.000 0.458 234 V N 1.923 121.756 119.914 -0.135 0.000 3.048 234 V HA 0.871 4.991 4.120 0.000 0.000 0.303 234 V C -0.303 175.627 176.094 -0.273 0.000 1.214 234 V CA -0.059 62.118 62.300 -0.205 0.000 0.984 234 V CB 2.099 33.842 31.823 -0.134 0.000 1.054 234 V HN 0.794 nan 8.190 nan 0.000 0.430 235 G N 2.947 111.471 108.800 -0.460 0.000 2.597 235 G HA2 0.949 4.909 3.960 0.000 0.000 0.317 235 G HA3 0.949 4.909 3.960 0.000 0.000 0.317 235 G C -0.848 173.951 174.900 -0.170 0.000 1.230 235 G CA -0.293 44.496 45.100 -0.518 0.000 0.996 235 G HN 1.646 nan 8.290 nan 0.000 0.490 236 A N -0.746 122.140 122.820 0.110 0.000 2.459 236 A HA 0.794 5.114 4.320 0.000 0.000 0.296 236 A C 0.069 177.804 177.584 0.252 0.000 1.039 236 A CA 0.009 52.132 52.037 0.143 0.000 0.698 236 A CB 1.446 20.470 19.000 0.039 0.000 1.261 236 A HN 1.579 nan 8.150 nan 0.000 0.405 237 G N 0.859 109.782 108.800 0.204 0.000 2.444 237 G HA2 0.607 4.567 3.960 0.000 0.000 0.268 237 G HA3 0.607 4.567 3.960 0.000 0.000 0.268 237 G C -0.018 174.940 174.900 0.097 0.000 1.203 237 G CA -0.060 45.134 45.100 0.158 0.000 0.835 237 G HN 1.498 nan 8.290 nan 0.000 0.543 238 I N -1.118 119.507 120.570 0.090 0.000 3.074 238 I HA 0.711 4.881 4.170 0.000 0.000 0.310 238 I C -0.942 175.235 176.117 0.100 0.000 1.153 238 I CA -1.548 59.809 61.300 0.096 0.000 0.993 238 I CB 2.810 40.875 38.000 0.108 0.000 1.237 238 I HN 0.569 nan 8.210 nan 0.000 0.443 239 N N -0.336 118.446 118.700 0.137 0.000 2.402 239 N HA 0.425 5.165 4.740 0.000 0.000 0.294 239 N C 0.275 175.901 175.510 0.194 0.000 1.203 239 N CA -0.246 52.886 53.050 0.138 0.000 0.838 239 N CB 1.471 40.048 38.487 0.151 0.000 1.306 239 N HN 0.715 nan 8.380 nan 0.000 0.510 240 T N -2.969 111.680 114.554 0.157 0.000 3.252 240 T HA 0.230 4.581 4.350 0.000 0.000 0.250 240 T C 0.858 175.758 174.700 0.333 0.000 1.123 240 T CA 0.249 62.496 62.100 0.245 0.000 1.006 240 T CB -0.345 68.628 68.868 0.175 0.000 0.992 240 T HN 0.482 nan 8.240 nan 0.000 0.547 241 R N 1.332 121.936 120.500 0.173 0.000 2.076 241 R HA 0.151 4.491 4.340 0.000 0.000 0.203 241 R C 1.014 177.194 176.300 -0.200 0.000 1.229 241 R CA 0.993 57.065 56.100 -0.046 0.000 1.094 241 R CB 0.010 30.246 30.300 -0.106 0.000 0.991 241 R HN 0.476 nan 8.270 nan 0.000 0.471 242 D N 0.968 121.302 120.400 -0.111 0.000 2.491 242 D HA -0.034 4.606 4.640 0.000 0.000 0.228 242 D C 1.080 177.240 176.300 -0.234 0.000 1.183 242 D CA -0.352 53.525 54.000 -0.207 0.000 0.827 242 D CB -0.393 40.378 40.800 -0.048 0.000 0.989 242 D HN 0.265 nan 8.370 nan 0.000 0.494 243 F N 0.477 120.334 119.950 -0.155 0.000 2.269 243 F HA 0.050 4.577 4.527 0.001 0.000 0.301 243 F C 1.879 177.434 175.800 -0.408 0.000 1.082 243 F CA 0.364 58.245 58.000 -0.198 0.000 1.360 243 F CB -0.581 38.320 39.000 -0.165 0.000 1.041 243 F HN -0.142 nan 8.300 nan 0.000 0.512 244 R N 0.443 120.338 120.500 -1.008 0.000 2.193 244 R HA -0.109 4.231 4.340 0.000 0.000 0.229 244 R C 1.493 177.628 176.300 -0.276 0.000 1.110 244 R CA 1.678 57.186 56.100 -0.986 0.000 0.988 244 R CB -0.338 29.424 30.300 -0.896 0.000 0.871 244 R HN 0.390 nan 8.270 nan 0.000 0.458 245 E N -0.666 119.420 120.200 -0.190 0.000 2.256 245 E HA 0.063 4.413 4.350 0.000 0.000 0.198 245 E C 1.735 178.356 176.600 0.034 0.000 0.908 245 E CA 0.221 56.602 56.400 -0.032 0.000 0.915 245 E CB 0.068 29.740 29.700 -0.047 0.000 0.890 245 E HN 0.082 nan 8.360 nan 0.000 0.484 246 R N 0.696 121.211 120.500 0.025 0.000 2.066 246 R HA -0.088 4.252 4.340 0.000 0.000 0.232 246 R C 1.927 178.294 176.300 0.112 0.000 1.131 246 R CA 1.234 57.373 56.100 0.066 0.000 0.955 246 R CB -0.267 30.076 30.300 0.072 0.000 0.851 246 R HN 0.040 nan 8.270 nan 0.000 0.432 247 V N 1.518 121.538 119.914 0.177 0.000 2.233 247 V HA -0.190 3.931 4.120 0.000 0.000 0.247 247 V C -0.854 175.387 176.094 0.246 0.000 1.050 247 V CA 2.077 64.526 62.300 0.248 0.000 1.010 247 V CB -1.186 30.911 31.823 0.456 0.000 0.637 247 V HN 0.338 nan 8.190 nan 0.000 0.444 248 P HA -0.186 nan 4.420 nan 0.000 0.216 248 P C 1.661 179.065 177.300 0.172 0.000 1.153 248 P CA 2.116 65.409 63.100 0.322 0.000 0.858 248 P CB -0.171 31.731 31.700 0.337 0.000 0.789 249 A N -1.082 121.815 122.820 0.128 0.000 1.902 249 A HA -0.161 4.159 4.320 0.000 0.000 0.217 249 A C 2.004 179.622 177.584 0.056 0.000 1.181 249 A CA 1.434 53.516 52.037 0.074 0.000 0.623 249 A CB -1.520 17.511 19.000 0.052 0.000 0.818 249 A HN 0.066 nan 8.150 nan 0.000 0.443 250 L N -0.500 120.758 121.223 0.058 0.000 2.093 250 L HA -0.077 4.263 4.340 0.000 0.000 0.208 250 L C 2.597 179.480 176.870 0.022 0.000 1.085 250 L CA 1.235 56.096 54.840 0.034 0.000 0.755 250 L CB -0.971 41.110 42.059 0.036 0.000 0.904 250 L HN 0.209 nan 8.230 nan 0.000 0.435 251 V N -0.828 119.093 119.914 0.012 0.000 2.307 251 V HA -0.237 3.883 4.120 0.000 0.000 0.245 251 V C 2.511 178.615 176.094 0.017 0.000 1.045 251 V CA 1.349 63.628 62.300 -0.035 0.000 1.024 251 V CB -0.379 31.363 31.823 -0.134 0.000 0.651 251 V HN 0.319 nan 8.190 nan 0.000 0.449 252 E N 0.433 120.665 120.200 0.054 0.000 2.110 252 E HA -0.135 4.216 4.350 0.000 0.000 0.193 252 E C 2.147 178.790 176.600 0.072 0.000 0.988 252 E CA 1.343 57.780 56.400 0.063 0.000 0.804 252 E CB -0.527 29.211 29.700 0.064 0.000 0.745 252 E HN 0.572 nan 8.360 nan 0.000 0.458 253 A N -0.864 121.999 122.820 0.072 0.000 2.168 253 A HA 0.205 4.526 4.320 0.000 0.000 0.215 253 A C 1.748 179.411 177.584 0.131 0.000 1.152 253 A CA 1.258 53.372 52.037 0.128 0.000 0.716 253 A CB -0.410 18.643 19.000 0.088 0.000 0.794 253 A HN 0.349 nan 8.150 nan 0.000 0.465 254 G N -2.442 106.396 108.800 0.063 0.000 2.163 254 G HA2 0.160 4.120 3.960 0.000 0.000 0.213 254 G HA3 0.160 4.120 3.960 0.000 0.000 0.213 254 G C 0.376 175.275 174.900 -0.002 0.000 0.991 254 G CA 0.122 45.239 45.100 0.028 0.000 0.653 254 G HN 1.593 nan 8.290 nan 0.000 0.518 255 A N 0.444 123.261 122.820 -0.005 0.000 2.566 255 A HA 0.438 4.758 4.320 0.000 0.000 0.245 255 A C 1.271 178.837 177.584 -0.030 0.000 1.056 255 A CA 1.088 53.111 52.037 -0.024 0.000 0.757 255 A CB 0.218 19.210 19.000 -0.012 0.000 0.979 255 A HN 0.311 nan 8.150 nan 0.000 0.508 256 D N 0.646 121.020 120.400 -0.044 0.000 2.249 256 D HA 0.080 4.720 4.640 0.000 0.000 0.205 256 D C 0.404 176.700 176.300 -0.006 0.000 0.962 256 D CA 1.422 55.401 54.000 -0.034 0.000 0.860 256 D CB 0.470 41.238 40.800 -0.054 0.000 0.955 256 D HN 0.349 nan 8.370 nan 0.000 0.505 257 V N 0.370 120.288 119.914 0.007 0.000 3.147 257 V HA 0.372 4.493 4.120 0.000 0.000 0.299 257 V C -1.809 174.393 176.094 0.180 0.000 1.302 257 V CA -0.786 61.582 62.300 0.113 0.000 1.015 257 V CB 2.402 34.344 31.823 0.197 0.000 1.086 257 V HN -0.137 nan 8.190 nan 0.000 0.437 258 L N 3.990 125.350 121.223 0.228 0.000 2.279 258 L HA 0.864 5.205 4.340 0.000 0.000 0.262 258 L C -0.835 176.186 176.870 0.251 0.000 1.019 258 L CA -0.685 54.294 54.840 0.232 0.000 0.823 258 L CB 2.051 44.178 42.059 0.113 0.000 1.358 258 L HN 0.774 nan 8.230 nan 0.000 0.432 259 C N 1.829 121.232 119.300 0.172 0.000 2.716 259 C HA 0.468 4.928 4.460 0.000 0.000 0.366 259 C C -0.297 174.674 174.990 -0.033 0.000 1.073 259 C CA -0.572 58.427 59.018 -0.031 0.000 1.260 259 C CB 0.356 28.011 27.740 -0.142 0.000 1.755 259 C HN 0.656 nan 8.230 nan 0.000 0.475 260 I N 4.560 125.080 120.570 -0.083 0.000 2.587 260 I HA 0.116 4.286 4.170 0.000 0.000 0.284 260 I C 0.207 176.310 176.117 -0.023 0.000 1.134 260 I CA 0.832 62.111 61.300 -0.034 0.000 1.410 260 I CB 0.391 38.360 38.000 -0.051 0.000 1.392 260 I HN 0.622 nan 8.210 nan 0.000 0.545 261 D N 6.045 126.458 120.400 0.021 0.000 2.396 261 D HA 0.378 5.018 4.640 0.000 0.000 0.225 261 D C -0.662 175.665 176.300 0.045 0.000 1.121 261 D CA 0.096 54.115 54.000 0.032 0.000 0.853 261 D CB 0.858 41.695 40.800 0.061 0.000 1.043 261 D HN 0.452 nan 8.370 nan 0.000 0.500 262 S N 1.766 117.487 115.700 0.035 0.000 2.547 262 S HA 0.365 4.835 4.470 0.000 0.000 0.270 262 S C 0.844 175.468 174.600 0.040 0.000 1.150 262 S CA -0.061 58.166 58.200 0.046 0.000 0.850 262 S CB 0.958 64.192 63.200 0.057 0.000 1.118 262 S HN 0.322 nan 8.310 nan 0.000 0.461 263 S N 1.606 117.331 115.700 0.042 0.000 2.388 263 S HA 0.100 4.570 4.470 0.000 0.000 0.223 263 S C 0.376 175.002 174.600 0.043 0.000 1.034 263 S CA 0.929 59.151 58.200 0.036 0.000 0.963 263 S CB -0.386 62.833 63.200 0.031 0.000 0.827 263 S HN 0.712 nan 8.310 nan 0.000 0.481 264 D N 1.216 121.651 120.400 0.059 0.000 2.477 264 D HA 0.496 5.136 4.640 0.000 0.000 0.239 264 D C 0.789 177.156 176.300 0.111 0.000 1.102 264 D CA -0.394 53.655 54.000 0.081 0.000 0.901 264 D CB 0.728 41.572 40.800 0.074 0.000 1.026 264 D HN 0.224 nan 8.370 nan 0.000 0.515 265 G N 2.272 111.136 108.800 0.106 0.000 2.920 265 G HA2 -0.112 3.849 3.960 0.000 0.000 0.208 265 G HA3 -0.112 3.849 3.960 0.000 0.000 0.208 265 G C 0.488 175.507 174.900 0.199 0.000 1.159 265 G CA -0.238 44.932 45.100 0.116 0.000 0.784 265 G HN 0.431 nan 8.290 nan 0.000 0.535 266 F N 2.760 122.714 119.950 0.008 0.000 2.659 266 F HA 0.552 5.079 4.527 0.000 0.000 0.360 266 F C 0.357 176.086 175.800 -0.119 0.000 1.218 266 F CA -1.470 56.491 58.000 -0.066 0.000 1.317 266 F CB -0.390 38.552 39.000 -0.096 0.000 1.697 266 F HN -0.011 nan 8.300 nan 0.000 0.637 267 S N 1.807 117.646 115.700 0.231 0.000 2.549 267 S HA 0.246 4.716 4.470 0.000 0.000 0.280 267 S C 0.884 175.599 174.600 0.191 0.000 1.109 267 S CA -0.618 57.660 58.200 0.130 0.000 0.905 267 S CB 1.453 64.793 63.200 0.232 0.000 1.081 267 S HN 0.590 nan 8.310 nan 0.000 0.477 268 E N 2.277 122.478 120.200 0.001 0.000 2.204 268 E HA -0.102 4.249 4.350 0.000 0.000 0.194 268 E C 0.671 177.257 176.600 -0.023 0.000 0.989 268 E CA 1.229 57.630 56.400 0.001 0.000 0.824 268 E CB -0.055 29.505 29.700 -0.234 0.000 0.756 268 E HN 0.877 nan 8.360 nan 0.000 0.477 269 W N 1.119 122.479 121.300 0.101 0.000 2.342 269 W HA -0.169 4.491 4.660 0.000 0.000 0.297 269 W C 2.484 179.026 176.519 0.038 0.000 1.213 269 W CA 0.763 58.155 57.345 0.080 0.000 1.251 269 W CB -0.071 29.434 29.460 0.075 0.000 1.136 269 W HN 0.159 nan 8.180 nan 0.000 0.526 270 Q N 0.429 120.386 119.800 0.261 0.000 2.123 270 Q HA -0.188 4.153 4.340 0.000 0.000 0.199 270 Q C 2.163 178.185 176.000 0.037 0.000 0.966 270 Q CA 1.244 57.115 55.803 0.115 0.000 0.845 270 Q CB -0.353 28.454 28.738 0.116 0.000 0.907 270 Q HN 0.349 nan 8.270 nan 0.000 0.439 271 K N 1.158 121.606 120.400 0.080 0.000 2.057 271 K HA -0.145 4.176 4.320 0.000 0.000 0.207 271 K C 1.935 178.523 176.600 -0.019 0.000 1.049 271 K CA 1.003 57.270 56.287 -0.033 0.000 0.931 271 K CB -0.063 32.409 32.500 -0.047 0.000 0.714 271 K HN 0.112 nan 8.250 nan 0.000 0.440 272 I N 0.836 121.427 120.570 0.035 0.000 2.226 272 I HA -0.258 3.912 4.170 0.000 0.000 0.245 272 I C 2.123 178.235 176.117 -0.007 0.000 1.100 272 I CA 1.420 62.764 61.300 0.073 0.000 1.374 272 I CB -0.327 37.773 38.000 0.167 0.000 1.057 272 I HN 0.263 nan 8.210 nan 0.000 0.413 273 T N 1.119 115.544 114.554 -0.214 0.000 2.708 273 T HA -0.105 4.245 4.350 0.000 0.000 0.266 273 T C 1.910 176.448 174.700 -0.269 0.000 1.037 273 T CA 1.374 63.059 62.100 -0.692 0.000 1.146 273 T CB -0.243 68.192 68.868 -0.721 0.000 0.865 273 T HN 0.237 nan 8.240 nan 0.000 0.435 274 I N 1.183 121.673 120.570 -0.133 0.000 2.226 274 I HA -0.096 4.075 4.170 0.000 0.000 0.245 274 I C 2.916 179.039 176.117 0.010 0.000 1.100 274 I CA 1.252 62.518 61.300 -0.057 0.000 1.374 274 I CB -0.802 37.145 38.000 -0.089 0.000 1.057 274 I HN 0.308 nan 8.210 nan 0.000 0.413 275 G N 0.092 108.901 108.800 0.015 0.000 2.442 275 G HA2 -0.308 3.653 3.960 0.000 0.000 0.219 275 G HA3 -0.308 3.653 3.960 0.000 0.000 0.219 275 G C 1.448 176.417 174.900 0.115 0.000 1.141 275 G CA 0.486 45.614 45.100 0.047 0.000 0.763 275 G HN 0.515 nan 8.290 nan 0.000 0.554 276 W N 1.106 122.407 121.300 0.003 0.000 2.381 276 W HA 0.039 4.699 4.660 0.000 0.000 0.301 276 W C 2.341 178.914 176.519 0.090 0.000 1.205 276 W CA 1.139 58.536 57.345 0.087 0.000 1.285 276 W CB -0.089 29.514 29.460 0.239 0.000 1.133 276 W HN 0.167 nan 8.180 nan 0.000 0.521 277 I N 0.586 121.356 120.570 0.333 0.000 2.226 277 I HA -0.320 3.850 4.170 0.000 0.000 0.245 277 I C 2.580 178.756 176.117 0.098 0.000 1.100 277 I CA 1.086 62.554 61.300 0.281 0.000 1.374 277 I CB -0.609 37.564 38.000 0.288 0.000 1.057 277 I HN -0.086 nan 8.210 nan 0.000 0.413 278 R N 0.706 121.230 120.500 0.039 0.000 2.066 278 R HA -0.185 4.155 4.340 0.000 0.000 0.232 278 R C 2.069 178.324 176.300 -0.075 0.000 1.131 278 R CA 1.370 57.472 56.100 0.003 0.000 0.955 278 R CB -0.766 29.532 30.300 -0.003 0.000 0.851 278 R HN 0.494 nan 8.270 nan 0.000 0.432 279 E N 0.853 120.970 120.200 -0.140 0.000 2.118 279 E HA -0.205 4.145 4.350 0.000 0.000 0.195 279 E C 1.845 178.246 176.600 -0.332 0.000 0.992 279 E CA 1.383 57.660 56.400 -0.206 0.000 0.804 279 E CB 0.115 29.687 29.700 -0.212 0.000 0.741 279 E HN 0.170 nan 8.360 nan 0.000 0.458 280 K N -1.348 118.731 120.400 -0.535 0.000 2.284 280 K HA -0.028 4.293 4.320 0.000 0.000 0.198 280 K C 0.626 176.803 176.600 -0.704 0.000 1.048 280 K CA 0.543 56.372 56.287 -0.764 0.000 0.987 280 K CB 0.330 32.040 32.500 -1.318 0.000 0.800 280 K HN 0.160 nan 8.250 nan 0.000 0.486 281 Y N -0.703 119.497 120.300 -0.166 0.000 2.527 281 Y HA 0.278 4.828 4.550 0.000 0.000 0.247 281 Y C 0.953 176.824 175.900 -0.048 0.000 1.138 281 Y CA 0.006 58.059 58.100 -0.080 0.000 1.228 281 Y CB 1.050 39.486 38.460 -0.040 0.000 1.252 281 Y HN 0.219 nan 8.280 nan 0.000 0.531 282 G N 1.011 109.848 108.800 0.062 0.000 2.566 282 G HA2 -0.315 3.645 3.960 0.000 0.000 0.280 282 G HA3 -0.315 3.645 3.960 0.000 0.000 0.280 282 G C 0.286 175.229 174.900 0.072 0.000 1.225 282 G CA 0.450 45.577 45.100 0.044 0.000 0.966 282 G HN 0.291 nan 8.290 nan 0.000 0.560 283 D N 0.966 121.403 120.400 0.062 0.000 2.336 283 D HA 0.117 4.757 4.640 0.000 0.000 0.228 283 D C 1.897 178.238 176.300 0.068 0.000 1.120 283 D CA 0.093 54.132 54.000 0.065 0.000 0.839 283 D CB 0.245 41.082 40.800 0.062 0.000 0.932 283 D HN 0.252 nan 8.370 nan 0.000 0.509 284 K N 0.119 120.565 120.400 0.076 0.000 2.305 284 K HA 0.082 4.402 4.320 0.000 0.000 0.199 284 K C 0.634 177.248 176.600 0.023 0.000 1.047 284 K CA 0.210 56.533 56.287 0.060 0.000 0.976 284 K CB 0.776 33.323 32.500 0.079 0.000 0.765 284 K HN 0.015 nan 8.250 nan 0.000 0.474 285 V N 3.463 123.385 119.914 0.014 0.000 2.384 285 V HA 0.163 4.283 4.120 0.000 0.000 0.287 285 V C -0.162 175.938 176.094 0.011 0.000 1.020 285 V CA -0.990 61.273 62.300 -0.061 0.000 0.850 285 V CB 1.698 33.377 31.823 -0.240 0.000 0.987 285 V HN -0.029 nan 8.190 nan 0.000 0.436 286 K N 3.621 124.041 120.400 0.033 0.000 2.205 286 K HA 0.611 4.931 4.320 0.000 0.000 0.279 286 K C -0.618 176.024 176.600 0.070 0.000 1.027 286 K CA -0.357 55.977 56.287 0.078 0.000 0.932 286 K CB 2.116 34.695 32.500 0.133 0.000 1.032 286 K HN 0.439 nan 8.250 nan 0.000 0.466 287 V N 1.475 121.400 119.914 0.018 0.000 2.612 287 V HA 0.578 4.698 4.120 0.000 0.000 0.301 287 V C -0.229 175.685 176.094 -0.301 0.000 1.059 287 V CA -0.513 61.746 62.300 -0.068 0.000 0.886 287 V CB 1.714 33.508 31.823 -0.047 0.000 1.007 287 V HN 0.837 nan 8.190 nan 0.000 0.426 288 G N 4.538 112.955 108.800 -0.639 0.000 2.476 288 G HA2 0.819 4.779 3.960 0.000 0.000 0.286 288 G HA3 0.819 4.779 3.960 0.000 0.000 0.286 288 G C -0.308 174.171 174.900 -0.701 0.000 1.177 288 G CA 0.051 44.269 45.100 -1.470 0.000 0.870 288 G HN 1.586 nan 8.290 nan 0.000 0.528 289 A N -0.769 121.722 122.820 -0.550 0.000 2.532 289 A HA 1.063 5.384 4.320 0.000 0.000 0.290 289 A C 0.170 177.652 177.584 -0.169 0.000 1.143 289 A CA 0.064 51.940 52.037 -0.269 0.000 0.728 289 A CB 1.713 20.586 19.000 -0.212 0.000 1.317 289 A HN 2.445 nan 8.150 nan 0.000 0.414 290 G N -0.064 108.685 108.800 -0.085 0.000 2.369 290 G HA2 0.368 4.328 3.960 0.000 0.000 0.293 290 G HA3 0.368 4.328 3.960 0.000 0.000 0.293 290 G C -1.853 173.048 174.900 0.000 0.000 1.301 290 G CA -0.872 44.206 45.100 -0.037 0.000 0.913 290 G HN 0.870 nan 8.290 nan 0.000 0.540 291 N N -0.612 118.098 118.700 0.016 0.000 2.492 291 N HA 0.794 5.534 4.740 0.000 0.000 0.289 291 N C -0.045 175.474 175.510 0.014 0.000 1.133 291 N CA -0.209 52.846 53.050 0.008 0.000 0.961 291 N CB 1.533 40.025 38.487 0.009 0.000 1.186 291 N HN 0.900 nan 8.380 nan 0.000 0.493 292 I N -2.700 117.867 120.570 -0.005 0.000 3.042 292 I HA 0.581 4.751 4.170 0.000 0.000 0.310 292 I C 0.344 176.451 176.117 -0.015 0.000 1.117 292 I CA -0.999 60.294 61.300 -0.012 0.000 1.003 292 I CB 1.626 39.578 38.000 -0.080 0.000 1.228 292 I HN 0.279 nan 8.210 nan 0.000 0.443 293 V N -1.600 118.306 119.914 -0.013 0.000 3.337 293 V HA 0.509 4.629 4.120 0.000 0.000 0.307 293 V C -0.675 175.397 176.094 -0.036 0.000 1.505 293 V CA 0.358 62.637 62.300 -0.035 0.000 1.072 293 V CB -0.664 31.131 31.823 -0.048 0.000 0.929 293 V HN 0.997 nan 8.190 nan 0.000 0.455 294 D N -0.705 119.687 120.400 -0.012 0.000 2.610 294 D HA 0.434 5.074 4.640 0.000 0.000 0.271 294 D C 1.238 177.546 176.300 0.012 0.000 1.174 294 D CA 0.148 54.154 54.000 0.009 0.000 0.949 294 D CB 1.288 42.129 40.800 0.069 0.000 1.430 294 D HN -0.001 nan 8.370 nan 0.000 0.467 295 G N -0.186 108.633 108.800 0.032 0.000 2.422 295 G HA2 -0.262 3.699 3.960 0.000 0.000 0.218 295 G HA3 -0.262 3.699 3.960 0.000 0.000 0.218 295 G C 1.052 175.993 174.900 0.068 0.000 1.146 295 G CA 0.860 45.989 45.100 0.049 0.000 0.769 295 G HN 0.621 nan 8.290 nan 0.000 0.547 296 E N 0.099 120.328 120.200 0.048 0.000 2.051 296 E HA -0.074 4.277 4.350 0.000 0.000 0.192 296 E C 2.791 179.163 176.600 -0.380 0.000 0.991 296 E CA 0.718 57.130 56.400 0.020 0.000 0.799 296 E CB -0.344 29.492 29.700 0.226 0.000 0.748 296 E HN 0.398 nan 8.360 nan 0.000 0.449 297 G N 0.845 109.272 108.800 -0.622 0.000 2.418 297 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 297 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 297 G C 1.371 175.954 174.900 -0.528 0.000 1.158 297 G CA 0.504 44.913 45.100 -1.152 0.000 0.771 297 G HN 0.239 nan 8.290 nan 0.000 0.545 298 F N 1.900 121.637 119.950 -0.356 0.000 2.075 298 F HA -0.071 4.456 4.527 0.001 0.000 0.297 298 F C 2.722 178.338 175.800 -0.306 0.000 1.113 298 F CA 1.951 59.783 58.000 -0.280 0.000 1.218 298 F CB -0.208 38.657 39.000 -0.225 0.000 0.984 298 F HN 0.124 nan 8.300 nan 0.000 0.472 299 R N -0.490 119.913 120.500 -0.161 0.000 2.103 299 R HA -0.282 4.058 4.340 0.000 0.000 0.242 299 R C 2.226 178.374 176.300 -0.254 0.000 1.142 299 R CA 2.253 58.237 56.100 -0.193 0.000 0.960 299 R CB -1.589 28.750 30.300 0.065 0.000 0.858 299 R HN 0.530 nan 8.270 nan 0.000 0.439 300 Y N 0.303 120.401 120.300 -0.336 0.000 2.181 300 Y HA -0.096 4.454 4.550 0.000 0.000 0.288 300 Y C 1.713 177.452 175.900 -0.269 0.000 1.146 300 Y CA 1.903 59.864 58.100 -0.231 0.000 1.164 300 Y CB -0.076 38.263 38.460 -0.202 0.000 0.982 300 Y HN 0.075 nan 8.280 nan 0.000 0.515 301 L N -0.807 120.209 121.223 -0.344 0.000 2.240 301 L HA -0.086 4.254 4.340 0.000 0.000 0.211 301 L C 2.662 179.229 176.870 -0.504 0.000 1.106 301 L CA 0.756 55.362 54.840 -0.390 0.000 0.793 301 L CB -0.803 41.069 42.059 -0.311 0.000 0.927 301 L HN 0.299 nan 8.230 nan 0.000 0.446 302 A N 0.118 122.503 122.820 -0.725 0.000 1.873 302 A HA -0.205 4.116 4.320 0.000 0.000 0.215 302 A C 1.914 179.265 177.584 -0.388 0.000 1.186 302 A CA 1.768 53.339 52.037 -0.776 0.000 0.616 302 A CB -0.438 17.669 19.000 -1.489 0.000 0.823 302 A HN 0.301 nan 8.150 nan 0.000 0.442 303 D N 0.144 120.359 120.400 -0.310 0.000 2.178 303 D HA -0.035 4.605 4.640 0.000 0.000 0.201 303 D C 2.064 178.240 176.300 -0.207 0.000 0.980 303 D CA 1.361 55.274 54.000 -0.145 0.000 0.842 303 D CB -0.334 40.399 40.800 -0.112 0.000 0.948 303 D HN 0.432 nan 8.370 nan 0.000 0.472 304 A N -0.199 122.420 122.820 -0.335 0.000 2.121 304 A HA 0.248 4.569 4.320 0.000 0.000 0.218 304 A C 1.842 179.312 177.584 -0.189 0.000 1.154 304 A CA 1.665 53.520 52.037 -0.303 0.000 0.679 304 A CB -0.139 18.620 19.000 -0.402 0.000 0.795 304 A HN 0.314 nan 8.150 nan 0.000 0.458 305 G N -2.676 106.016 108.800 -0.180 0.000 2.175 305 G HA2 0.211 4.171 3.960 0.000 0.000 0.182 305 G HA3 0.211 4.171 3.960 0.000 0.000 0.182 305 G C 0.355 175.183 174.900 -0.120 0.000 1.003 305 G CA 0.104 45.135 45.100 -0.114 0.000 0.666 305 G HN 1.505 nan 8.290 nan 0.000 0.506 306 A N 0.261 122.968 122.820 -0.188 0.000 2.531 306 A HA 0.464 4.784 4.320 0.000 0.000 0.236 306 A C 1.214 178.721 177.584 -0.129 0.000 1.062 306 A CA 1.048 52.967 52.037 -0.198 0.000 0.760 306 A CB 0.271 19.106 19.000 -0.275 0.000 0.995 306 A HN 0.231 nan 8.150 nan 0.000 0.501 307 D N 0.075 120.421 120.400 -0.090 0.000 2.289 307 D HA 0.146 4.787 4.640 0.000 0.000 0.207 307 D C -0.123 176.303 176.300 0.209 0.000 0.966 307 D CA 1.494 55.533 54.000 0.065 0.000 0.868 307 D CB 0.065 40.942 40.800 0.127 0.000 0.943 307 D HN 0.575 nan 8.370 nan 0.000 0.514 308 F N -0.670 119.314 119.950 0.058 0.000 2.665 308 F HA 0.505 5.032 4.527 0.000 0.000 0.308 308 F C -1.820 173.982 175.800 0.003 0.000 1.112 308 F CA -1.391 56.661 58.000 0.087 0.000 0.972 308 F CB 0.674 39.841 39.000 0.277 0.000 1.295 308 F HN -0.373 nan 8.300 nan 0.000 0.440 309 I N 3.091 123.791 120.570 0.216 0.000 2.378 309 I HA 0.397 4.567 4.170 0.000 0.000 0.291 309 I C -0.525 175.670 176.117 0.130 0.000 0.992 309 I CA -0.865 60.470 61.300 0.058 0.000 1.154 309 I CB 2.053 40.038 38.000 -0.025 0.000 1.315 309 I HN 0.642 nan 8.210 nan 0.000 0.448 310 K N 6.384 126.833 120.400 0.081 0.000 2.201 310 K HA 0.586 4.907 4.320 0.000 0.000 0.278 310 K C -0.963 175.639 176.600 0.003 0.000 1.027 310 K CA -0.300 56.020 56.287 0.055 0.000 0.909 310 K CB 0.899 33.443 32.500 0.074 0.000 1.062 310 K HN 0.465 nan 8.250 nan 0.000 0.465 311 I N 2.837 123.393 120.570 -0.024 0.000 2.354 311 I HA 0.508 4.678 4.170 0.000 0.000 0.292 311 I C 0.018 176.117 176.117 -0.030 0.000 0.989 311 I CA -0.443 60.839 61.300 -0.030 0.000 1.188 311 I CB 1.918 39.888 38.000 -0.049 0.000 1.342 311 I HN 0.781 nan 8.210 nan 0.000 0.457 312 G N 6.912 115.693 108.800 -0.032 0.000 2.677 312 G HA2 0.180 4.141 3.960 0.000 0.000 0.321 312 G HA3 0.180 4.141 3.960 0.000 0.000 0.321 312 G C -1.252 173.635 174.900 -0.022 0.000 1.449 312 G CA -0.872 44.206 45.100 -0.036 0.000 1.064 312 G HN 0.480 nan 8.290 nan 0.000 0.627 313 I N 1.755 122.305 120.570 -0.033 0.000 2.529 313 I HA 0.559 4.730 4.170 0.000 0.000 0.284 313 I C 0.746 176.843 176.117 -0.033 0.000 1.088 313 I CA 0.050 61.338 61.300 -0.020 0.000 1.062 313 I CB 2.009 40.003 38.000 -0.010 0.000 1.218 313 I HN 1.802 nan 8.210 nan 0.000 0.442 314 G N 3.848 112.634 108.800 -0.024 0.000 2.623 314 G HA2 -0.022 3.938 3.960 0.000 0.000 0.281 314 G HA3 -0.022 3.938 3.960 0.000 0.000 0.281 314 G C 0.310 175.183 174.900 -0.045 0.000 1.087 314 G CA 0.215 45.298 45.100 -0.029 0.000 1.244 314 G HN 1.105 nan 8.290 nan 0.000 0.544 315 G N -0.633 108.148 108.800 -0.032 0.000 2.593 315 G HA2 0.595 4.555 3.960 0.000 0.000 0.189 315 G HA3 0.595 4.555 3.960 0.000 0.000 0.189 315 G C 1.114 176.011 174.900 -0.006 0.000 1.560 315 G CA 1.157 46.231 45.100 -0.043 0.000 0.648 315 G HN 1.680 nan 8.290 nan 0.000 1.097 316 G N 1.259 110.069 108.800 0.016 0.000 2.771 316 G HA2 0.354 4.314 3.960 0.000 0.000 0.242 316 G HA3 0.354 4.314 3.960 0.000 0.000 0.242 316 G C 0.736 175.668 174.900 0.054 0.000 1.233 316 G CA 0.765 45.894 45.100 0.048 0.000 0.858 316 G HN 0.471 nan 8.290 nan 0.000 0.591 323 E N 1.277 121.474 120.200 -0.005 0.000 2.336 323 E HA 0.083 4.433 4.350 0.000 0.000 0.214 323 E C 0.300 176.900 176.600 -0.000 0.000 1.144 323 E CA 0.105 56.504 56.400 -0.002 0.000 1.294 323 E CB 0.835 30.535 29.700 0.000 0.000 1.263 323 E HN 0.252 nan 8.360 nan 0.000 0.439 324 Q N -0.221 119.579 119.800 -0.001 0.000 2.353 324 Q HA 0.133 4.474 4.340 0.000 0.000 0.226 324 Q C 1.293 177.293 176.000 -0.001 0.000 0.741 324 Q CA 0.530 56.333 55.803 -0.000 0.000 0.934 324 Q CB 0.434 29.172 28.738 0.000 0.000 1.292 324 Q HN 0.015 nan 8.270 nan 0.000 0.481 325 K N -1.293 119.106 120.400 -0.001 0.000 2.399 325 K HA 0.316 4.637 4.320 0.000 0.000 0.196 325 K C 0.410 177.009 176.600 -0.003 0.000 1.103 325 K CA 0.727 57.013 56.287 -0.001 0.000 0.986 325 K CB 0.667 33.167 32.500 0.000 0.000 0.952 325 K HN 0.316 nan 8.250 nan 0.000 0.541 326 G N 2.081 110.879 108.800 -0.004 0.000 2.143 326 G HA2 -0.228 3.732 3.960 0.000 0.000 0.249 326 G HA3 -0.228 3.732 3.960 0.000 0.000 0.249 326 G C 0.049 174.944 174.900 -0.008 0.000 0.981 326 G CA 0.512 45.609 45.100 -0.005 0.000 0.665 326 G HN 0.425 nan 8.290 nan 0.000 0.528 327 I N -2.332 118.232 120.570 -0.009 0.000 2.525 327 I HA 0.941 5.112 4.170 0.000 0.000 0.301 327 I C 0.597 176.703 176.117 -0.018 0.000 0.992 327 I CA -0.466 60.828 61.300 -0.011 0.000 1.162 327 I CB 2.133 40.131 38.000 -0.003 0.000 1.332 327 I HN 1.151 nan 8.210 nan 0.000 0.458 328 G N 3.871 112.654 108.800 -0.028 0.000 2.362 328 G HA2 0.353 4.314 3.960 0.000 0.000 0.288 328 G HA3 0.353 4.314 3.960 0.000 0.000 0.288 328 G C -1.780 173.076 174.900 -0.073 0.000 1.305 328 G CA -1.044 44.030 45.100 -0.044 0.000 0.910 328 G HN 0.958 nan 8.290 nan 0.000 0.518 329 R N -0.895 119.549 120.500 -0.093 0.000 2.644 329 R HA 0.536 4.876 4.340 0.000 0.000 0.257 329 R C 0.321 176.536 176.300 -0.143 0.000 1.082 329 R CA -0.151 55.871 56.100 -0.130 0.000 0.927 329 R CB 1.166 31.379 30.300 -0.146 0.000 1.258 329 R HN 1.732 nan 8.270 nan 0.000 0.459 330 G N 1.970 110.677 108.800 -0.154 0.000 2.287 330 G HA2 -0.131 3.829 3.960 0.000 0.000 0.235 330 G HA3 -0.131 3.829 3.960 0.000 0.000 0.235 330 G C 0.539 175.295 174.900 -0.240 0.000 1.258 330 G CA 0.021 45.018 45.100 -0.172 0.000 0.884 330 G HN 0.717 nan 8.290 nan 0.000 0.518 331 Q N 2.558 122.136 119.800 -0.370 0.000 2.096 331 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 331 Q C 2.735 178.371 176.000 -0.607 0.000 0.982 331 Q CA 2.586 58.072 55.803 -0.528 0.000 0.850 331 Q CB -0.401 27.861 28.738 -0.795 0.000 0.901 331 Q HN 0.717 nan 8.270 nan 0.000 0.422 332 A N -0.907 121.496 122.820 -0.695 0.000 1.877 332 A HA -0.203 4.117 4.320 0.000 0.000 0.216 332 A C 2.319 179.800 177.584 -0.173 0.000 1.186 332 A CA 2.096 53.899 52.037 -0.390 0.000 0.620 332 A CB -1.150 17.753 19.000 -0.161 0.000 0.822 332 A HN 0.494 nan 8.150 nan 0.000 0.443 333 T N 0.333 114.833 114.554 -0.089 0.000 2.746 333 T HA -0.020 4.330 4.350 0.000 0.000 0.267 333 T C 2.212 176.855 174.700 -0.094 0.000 1.039 333 T CA 1.593 63.666 62.100 -0.045 0.000 1.142 333 T CB -0.489 68.352 68.868 -0.046 0.000 0.866 333 T HN 0.610 nan 8.240 nan 0.000 0.444 334 A N 1.070 123.809 122.820 -0.134 0.000 1.865 334 A HA -0.078 4.243 4.320 0.000 0.000 0.217 334 A C 2.605 180.127 177.584 -0.103 0.000 1.191 334 A CA 1.597 53.563 52.037 -0.119 0.000 0.623 334 A CB -1.115 17.807 19.000 -0.129 0.000 0.826 334 A HN 0.347 nan 8.150 nan 0.000 0.444 335 V N 0.291 120.141 119.914 -0.106 0.000 2.261 335 V HA -0.286 3.834 4.120 0.000 0.000 0.246 335 V C 2.455 178.497 176.094 -0.086 0.000 1.047 335 V CA 2.107 64.361 62.300 -0.077 0.000 1.015 335 V CB -0.749 31.067 31.823 -0.011 0.000 0.642 335 V HN 0.575 nan 8.190 nan 0.000 0.446 336 I N 0.236 120.756 120.570 -0.082 0.000 2.163 336 I HA -0.270 3.900 4.170 0.000 0.000 0.243 336 I C 2.275 178.350 176.117 -0.071 0.000 1.085 336 I CA 1.802 63.057 61.300 -0.074 0.000 1.347 336 I CB -0.522 37.440 38.000 -0.063 0.000 1.044 336 I HN 0.344 nan 8.210 nan 0.000 0.408 337 D N 0.301 120.662 120.400 -0.065 0.000 2.123 337 D HA -0.102 4.538 4.640 0.000 0.000 0.200 337 D C 2.366 178.603 176.300 -0.105 0.000 0.976 337 D CA 1.019 54.985 54.000 -0.057 0.000 0.831 337 D CB -0.270 40.511 40.800 -0.032 0.000 0.974 337 D HN 0.134 nan 8.370 nan 0.000 0.469 338 V N 0.665 120.499 119.914 -0.133 0.000 2.358 338 V HA -0.176 3.944 4.120 0.000 0.000 0.246 338 V C 2.626 178.491 176.094 -0.381 0.000 1.047 338 V CA 0.905 63.071 62.300 -0.224 0.000 1.035 338 V CB -0.354 31.378 31.823 -0.151 0.000 0.658 338 V HN 0.052 nan 8.190 nan 0.000 0.452 339 V N 0.354 120.112 119.914 -0.260 0.000 2.407 339 V HA -0.264 3.857 4.120 0.000 0.000 0.248 339 V C 2.687 178.645 176.094 -0.227 0.000 1.055 339 V CA 2.022 64.171 62.300 -0.252 0.000 1.049 339 V CB -1.008 30.731 31.823 -0.140 0.000 0.662 339 V HN 0.568 nan 8.190 nan 0.000 0.455 340 A N -0.302 122.422 122.820 -0.160 0.000 1.933 340 A HA -0.236 4.084 4.320 0.000 0.000 0.218 340 A C 2.184 179.693 177.584 -0.124 0.000 1.175 340 A CA 1.983 53.960 52.037 -0.099 0.000 0.628 340 A CB -0.431 18.538 19.000 -0.051 0.000 0.814 340 A HN 0.541 nan 8.150 nan 0.000 0.444 341 E N -0.109 119.963 120.200 -0.213 0.000 2.107 341 E HA -0.146 4.204 4.350 0.000 0.000 0.191 341 E C 2.206 178.595 176.600 -0.352 0.000 0.982 341 E CA 1.042 57.317 56.400 -0.209 0.000 0.809 341 E CB -0.244 29.331 29.700 -0.208 0.000 0.756 341 E HN 0.403 nan 8.360 nan 0.000 0.459 342 R N 0.583 120.606 120.500 -0.795 0.000 2.096 342 R HA -0.095 4.246 4.340 0.000 0.000 0.235 342 R C 1.328 177.544 176.300 -0.140 0.000 1.127 342 R CA 1.491 57.106 56.100 -0.807 0.000 0.968 342 R CB -0.514 29.236 30.300 -0.916 0.000 0.861 342 R HN 0.208 nan 8.270 nan 0.000 0.440 343 N N 1.049 119.695 118.700 -0.090 0.000 2.216 343 N HA -0.140 4.601 4.740 0.000 0.000 0.183 343 N C 1.639 177.251 175.510 0.170 0.000 1.017 343 N CA 1.014 54.120 53.050 0.093 0.000 0.861 343 N CB -0.236 38.285 38.487 0.057 0.000 0.986 343 N HN 0.313 nan 8.380 nan 0.000 0.428 344 K N -0.099 120.361 120.400 0.100 0.000 2.057 344 K HA -0.168 4.152 4.320 0.000 0.000 0.207 344 K C 2.011 178.708 176.600 0.162 0.000 1.049 344 K CA 0.934 57.287 56.287 0.110 0.000 0.931 344 K CB -0.242 32.307 32.500 0.082 0.000 0.714 344 K HN 0.114 nan 8.250 nan 0.000 0.440 345 Y N 0.395 120.750 120.300 0.091 0.000 2.181 345 Y HA -0.258 4.292 4.550 0.000 0.000 0.288 345 Y C 1.946 177.930 175.900 0.139 0.000 1.146 345 Y CA 1.880 60.066 58.100 0.142 0.000 1.164 345 Y CB -0.381 38.256 38.460 0.295 0.000 0.982 345 Y HN 0.170 nan 8.280 nan 0.000 0.515 346 F N 1.148 121.195 119.950 0.162 0.000 2.134 346 F HA -0.174 4.354 4.527 0.000 0.000 0.299 346 F C 2.112 177.925 175.800 0.022 0.000 1.097 346 F CA 1.907 59.963 58.000 0.094 0.000 1.264 346 F CB -0.352 38.743 39.000 0.157 0.000 1.001 346 F HN 0.011 nan 8.300 nan 0.000 0.479 347 E N 0.581 120.743 120.200 -0.063 0.000 2.204 347 E HA -0.177 4.173 4.350 0.000 0.000 0.194 347 E C 2.024 178.504 176.600 -0.200 0.000 0.989 347 E CA 1.470 57.770 56.400 -0.166 0.000 0.824 347 E CB -0.370 29.329 29.700 -0.001 0.000 0.756 347 E HN 0.664 nan 8.360 nan 0.000 0.477 348 E N -0.238 119.855 120.200 -0.179 0.000 2.122 348 E HA -0.049 4.302 4.350 0.000 0.000 0.190 348 E C 1.811 178.253 176.600 -0.262 0.000 0.977 348 E CA 1.450 57.735 56.400 -0.191 0.000 0.820 348 E CB 0.123 29.724 29.700 -0.165 0.000 0.770 348 E HN 0.257 nan 8.360 nan 0.000 0.462 349 T N -3.802 110.532 114.554 -0.367 0.000 2.971 349 T HA 0.323 4.673 4.350 0.000 0.000 0.252 349 T C 1.575 176.112 174.700 -0.272 0.000 1.022 349 T CA 0.363 62.257 62.100 -0.344 0.000 0.980 349 T CB 0.930 69.485 68.868 -0.521 0.000 1.044 349 T HN 0.249 nan 8.240 nan 0.000 0.501 350 G N 1.716 110.280 108.800 -0.393 0.000 2.159 350 G HA2 -0.201 3.759 3.960 0.000 0.000 0.256 350 G HA3 -0.201 3.759 3.960 0.000 0.000 0.256 350 G C -0.031 174.813 174.900 -0.093 0.000 0.977 350 G CA 0.199 45.045 45.100 -0.423 0.000 0.652 350 G HN 0.673 nan 8.290 nan 0.000 0.531 351 I N 0.431 121.028 120.570 0.046 0.000 2.321 351 I HA 0.419 4.589 4.170 0.000 0.000 0.291 351 I C -0.060 176.354 176.117 0.496 0.000 0.998 351 I CA -1.193 60.258 61.300 0.251 0.000 1.227 351 I CB 1.158 39.278 38.000 0.201 0.000 1.368 351 I HN 0.127 nan 8.210 nan 0.000 0.466 352 Y N 7.881 128.262 120.300 0.134 0.000 2.353 352 Y HA 0.550 5.100 4.550 0.000 0.000 0.340 352 Y C -0.429 175.338 175.900 -0.221 0.000 0.972 352 Y CA -0.524 57.469 58.100 -0.179 0.000 1.157 352 Y CB 0.715 38.660 38.460 -0.858 0.000 1.157 352 Y HN 0.385 nan 8.280 nan 0.000 0.495 353 I N 9.803 130.144 120.570 -0.382 0.000 2.330 353 I HA 0.319 4.489 4.170 0.000 0.000 0.289 353 I C -2.327 173.630 176.117 -0.266 0.000 1.001 353 I CA -2.295 58.907 61.300 -0.164 0.000 1.193 353 I CB 1.330 39.333 38.000 0.005 0.000 1.345 353 I HN 0.500 nan 8.210 nan 0.000 0.461 354 P HA 0.059 nan 4.420 nan 0.000 0.268 354 P C -0.761 176.588 177.300 0.082 0.000 1.205 354 P CA -0.130 63.056 63.100 0.143 0.000 0.771 354 P CB 0.757 32.733 31.700 0.460 0.000 0.858 355 V N 0.642 120.504 119.914 -0.086 0.000 2.769 355 V HA 0.636 4.756 4.120 0.000 0.000 0.312 355 V C -0.785 174.997 176.094 -0.520 0.000 1.061 355 V CA -0.960 61.242 62.300 -0.163 0.000 0.931 355 V CB 1.723 33.479 31.823 -0.111 0.000 1.010 355 V HN 0.696 nan 8.190 nan 0.000 0.433 356 C N 3.645 122.627 119.300 -0.531 0.000 2.319 356 C HA 0.719 5.179 4.460 0.000 0.000 0.323 356 C C 0.590 175.410 174.990 -0.284 0.000 1.277 356 C CA 0.069 58.643 59.018 -0.740 0.000 1.517 356 C CB 0.589 27.859 27.740 -0.783 0.000 2.206 356 C HN 1.205 nan 8.230 nan 0.000 0.486 357 S N 3.991 119.570 115.700 -0.201 0.000 2.422 357 S HA 0.271 4.741 4.470 0.000 0.000 0.283 357 S C -0.512 174.085 174.600 -0.004 0.000 1.163 357 S CA -0.015 58.159 58.200 -0.043 0.000 1.054 357 S CB -0.126 63.104 63.200 0.050 0.000 0.967 357 S HN 0.873 nan 8.310 nan 0.000 0.499 358 D N 3.909 124.312 120.400 0.006 0.000 2.392 358 D HA 0.606 5.246 4.640 0.000 0.000 0.228 358 D C 0.421 176.749 176.300 0.045 0.000 1.074 358 D CA 0.942 54.961 54.000 0.032 0.000 0.838 358 D CB 0.674 41.487 40.800 0.021 0.000 1.067 358 D HN 0.905 nan 8.370 nan 0.000 0.511 359 G N 2.051 110.893 108.800 0.069 0.000 2.746 359 G HA2 0.365 4.325 3.960 0.000 0.000 0.685 359 G HA3 0.365 4.325 3.960 0.000 0.000 0.685 359 G C 0.729 175.682 174.900 0.088 0.000 1.350 359 G CA 0.017 45.158 45.100 0.067 0.000 0.837 359 G HN 1.488 nan 8.290 nan 0.000 0.564 360 G N -1.468 107.372 108.800 0.067 0.000 2.159 360 G HA2 -0.148 3.813 3.960 0.000 0.000 0.256 360 G HA3 -0.148 3.813 3.960 0.000 0.000 0.256 360 G C 0.456 175.481 174.900 0.209 0.000 0.977 360 G CA 0.657 45.801 45.100 0.073 0.000 0.652 360 G HN 1.553 nan 8.290 nan 0.000 0.531 361 I N 1.603 122.265 120.570 0.153 0.000 2.291 361 I HA 0.228 4.399 4.170 0.000 0.000 0.290 361 I C 1.577 177.708 176.117 0.023 0.000 1.050 361 I CA -0.556 60.819 61.300 0.124 0.000 1.245 361 I CB 1.335 39.320 38.000 -0.025 0.000 1.405 361 I HN -0.065 nan 8.210 nan 0.000 0.478 362 V N 6.689 126.640 119.914 0.062 0.000 2.575 362 V HA -0.021 4.100 4.120 0.000 0.000 0.242 362 V C 0.061 175.749 176.094 -0.676 0.000 1.045 362 V CA 0.903 62.976 62.300 -0.378 0.000 1.065 362 V CB -0.372 31.105 31.823 -0.575 0.000 0.717 362 V HN 0.487 nan 8.190 nan 0.000 0.467 363 Y N -0.179 119.860 120.300 -0.436 0.000 2.549 363 Y HA 0.434 4.985 4.550 0.000 0.000 0.339 363 Y C 1.174 176.845 175.900 -0.380 0.000 1.053 363 Y CA -1.640 56.206 58.100 -0.423 0.000 1.105 363 Y CB 0.487 38.645 38.460 -0.504 0.000 1.258 363 Y HN -0.123 nan 8.280 nan 0.000 0.478 364 D N 0.360 120.768 120.400 0.014 0.000 2.133 364 D HA -0.254 4.386 4.640 0.000 0.000 0.195 364 D C 1.853 178.131 176.300 -0.037 0.000 0.997 364 D CA 2.050 56.038 54.000 -0.020 0.000 0.840 364 D CB -0.377 40.456 40.800 0.055 0.000 0.947 364 D HN 0.796 nan 8.370 nan 0.000 0.452 365 Y N -0.012 120.260 120.300 -0.046 0.000 2.483 365 Y HA -0.122 4.428 4.550 0.000 0.000 0.291 365 Y C 1.876 177.785 175.900 0.017 0.000 1.143 365 Y CA 1.079 59.164 58.100 -0.024 0.000 1.289 365 Y CB -0.724 37.731 38.460 -0.010 0.000 0.983 365 Y HN 0.038 nan 8.280 nan 0.000 0.556 366 H N 0.248 118.952 119.070 -0.611 0.000 2.457 366 H HA -0.040 4.516 4.556 0.000 0.000 0.294 366 H C 1.918 176.860 175.328 -0.644 0.000 1.064 366 H CA 1.474 57.096 56.048 -0.709 0.000 1.330 366 H CB -0.261 29.132 29.762 -0.615 0.000 1.395 366 H HN 0.508 nan 8.280 nan 0.000 0.541 367 M N -0.485 118.951 119.600 -0.272 0.000 2.099 367 M HA -0.137 4.343 4.480 0.000 0.000 0.262 367 M C 2.179 178.363 176.300 -0.194 0.000 1.067 367 M CA 1.851 57.004 55.300 -0.246 0.000 1.124 367 M CB -0.256 32.234 32.600 -0.183 0.000 1.353 367 M HN 0.112 nan 8.290 nan 0.000 0.410 368 T N 1.369 115.858 114.554 -0.108 0.000 2.720 368 T HA -0.118 4.232 4.350 0.000 0.000 0.268 368 T C 1.860 176.512 174.700 -0.080 0.000 1.037 368 T CA 1.171 63.240 62.100 -0.052 0.000 1.144 368 T CB -0.432 68.448 68.868 0.021 0.000 0.864 368 T HN 0.288 nan 8.240 nan 0.000 0.444 369 L N 0.709 121.862 121.223 -0.117 0.000 2.017 369 L HA -0.135 4.206 4.340 0.000 0.000 0.208 369 L C 3.117 179.849 176.870 -0.230 0.000 1.073 369 L CA 1.387 56.141 54.840 -0.144 0.000 0.745 369 L CB -0.762 41.206 42.059 -0.152 0.000 0.894 369 L HN 0.270 nan 8.230 nan 0.000 0.432 370 A N 0.096 122.646 122.820 -0.450 0.000 1.908 370 A HA -0.202 4.118 4.320 0.000 0.000 0.218 370 A C 2.222 179.735 177.584 -0.118 0.000 1.181 370 A CA 1.652 53.512 52.037 -0.294 0.000 0.627 370 A CB -0.748 18.020 19.000 -0.385 0.000 0.818 370 A HN 0.385 nan 8.150 nan 0.000 0.445 371 L N -1.020 120.135 121.223 -0.113 0.000 2.056 371 L HA -0.141 4.200 4.340 0.000 0.000 0.207 371 L C 3.079 179.926 176.870 -0.037 0.000 1.078 371 L CA 0.991 55.799 54.840 -0.052 0.000 0.749 371 L CB -0.585 41.452 42.059 -0.036 0.000 0.901 371 L HN 0.420 nan 8.230 nan 0.000 0.433 372 A N -0.185 122.608 122.820 -0.045 0.000 1.972 372 A HA -0.189 4.132 4.320 0.000 0.000 0.219 372 A C 2.217 179.780 177.584 -0.035 0.000 1.169 372 A CA 1.570 53.590 52.037 -0.029 0.000 0.635 372 A CB -0.495 18.492 19.000 -0.023 0.000 0.810 372 A HN 0.394 nan 8.150 nan 0.000 0.446 373 M N -1.568 118.003 119.600 -0.050 0.000 2.619 373 M HA 0.131 4.611 4.480 0.000 0.000 0.251 373 M C 1.449 177.723 176.300 -0.043 0.000 1.106 373 M CA 0.958 56.225 55.300 -0.055 0.000 1.086 373 M CB 0.222 32.787 32.600 -0.059 0.000 1.465 373 M HN 0.634 nan 8.290 nan 0.000 0.506 374 G N -0.230 108.551 108.800 -0.031 0.000 2.336 374 G HA2 -0.108 3.852 3.960 0.000 0.000 0.194 374 G HA3 -0.108 3.852 3.960 0.000 0.000 0.194 374 G C 0.218 175.101 174.900 -0.028 0.000 0.999 374 G CA -0.278 44.807 45.100 -0.026 0.000 0.669 374 G HN 0.607 nan 8.290 nan 0.000 0.482 375 A N 0.846 123.639 122.820 -0.045 0.000 2.511 375 A HA 0.487 4.807 4.320 0.000 0.000 0.242 375 A C 1.138 178.703 177.584 -0.032 0.000 1.069 375 A CA 1.063 53.054 52.037 -0.077 0.000 0.763 375 A CB 0.178 19.127 19.000 -0.085 0.000 1.001 375 A HN 0.295 nan 8.150 nan 0.000 0.498 376 D N 0.765 121.146 120.400 -0.032 0.000 2.183 376 D HA 0.119 4.760 4.640 0.000 0.000 0.205 376 D C 0.120 176.563 176.300 0.238 0.000 0.962 376 D CA 1.572 55.657 54.000 0.142 0.000 0.849 376 D CB 0.063 41.036 40.800 0.287 0.000 0.978 376 D HN 0.639 nan 8.370 nan 0.000 0.488 377 F N -0.728 119.219 119.950 -0.006 0.000 2.685 377 F HA 0.584 5.111 4.527 0.000 0.000 0.315 377 F C -1.328 174.461 175.800 -0.019 0.000 1.126 377 F CA -1.455 56.532 58.000 -0.021 0.000 0.950 377 F CB 0.981 39.958 39.000 -0.039 0.000 1.360 377 F HN -0.397 nan 8.300 nan 0.000 0.469 378 I N 2.498 123.186 120.570 0.196 0.000 2.509 378 I HA 0.475 4.646 4.170 0.000 0.000 0.293 378 I C -0.838 175.389 176.117 0.183 0.000 1.020 378 I CA -0.848 60.505 61.300 0.088 0.000 1.088 378 I CB 2.132 40.139 38.000 0.012 0.000 1.267 378 I HN 0.748 nan 8.210 nan 0.000 0.430 379 M N 6.813 126.496 119.600 0.137 0.000 2.268 379 M HA 0.649 5.129 4.480 0.000 0.000 0.344 379 M C -1.950 174.452 176.300 0.169 0.000 1.106 379 M CA -0.427 54.985 55.300 0.187 0.000 1.010 379 M CB 1.228 33.907 32.600 0.133 0.000 1.649 379 M HN 0.440 nan 8.290 nan 0.000 0.443 380 L N 3.873 125.256 121.223 0.267 0.000 2.422 380 L HA 0.715 5.056 4.340 0.000 0.000 0.264 380 L C 0.364 177.418 176.870 0.305 0.000 0.984 380 L CA -0.229 54.743 54.840 0.221 0.000 0.819 380 L CB 2.131 44.245 42.059 0.092 0.000 1.330 380 L HN 0.864 nan 8.230 nan 0.000 0.410 381 G N 0.127 109.027 108.800 0.166 0.000 2.710 381 G HA2 0.034 3.994 3.960 0.000 0.000 0.215 381 G HA3 0.034 3.994 3.960 0.000 0.000 0.215 381 G C 1.250 176.035 174.900 -0.192 0.000 1.345 381 G CA 0.302 45.488 45.100 0.143 0.000 0.812 381 G HN 0.563 nan 8.290 nan 0.000 0.606 382 R N -0.664 119.548 120.500 -0.479 0.000 2.113 382 R HA -0.221 4.119 4.340 0.000 0.000 0.244 382 R C 2.190 178.157 176.300 -0.555 0.000 1.142 382 R CA 2.062 57.644 56.100 -0.864 0.000 0.953 382 R CB -0.733 29.247 30.300 -0.534 0.000 0.860 382 R HN 0.388 nan 8.270 nan 0.000 0.438 383 Y N 0.289 120.287 120.300 -0.504 0.000 2.114 383 Y HA -0.277 4.273 4.550 0.000 0.000 0.282 383 Y C 1.686 176.980 175.900 -1.010 0.000 1.165 383 Y CA 2.288 59.999 58.100 -0.648 0.000 1.148 383 Y CB -0.422 37.664 38.460 -0.623 0.000 0.972 383 Y HN 0.067 nan 8.280 nan 0.000 0.504 384 F N -0.679 118.978 119.950 -0.488 0.000 2.416 384 F HA 0.112 4.640 4.527 0.001 0.000 0.296 384 F C 2.470 177.900 175.800 -0.617 0.000 1.099 384 F CA 0.729 58.353 58.000 -0.625 0.000 1.427 384 F CB -1.010 37.958 39.000 -0.054 0.000 1.079 384 F HN 0.113 nan 8.300 nan 0.000 0.536 385 A N 0.425 123.036 122.820 -0.349 0.000 2.019 385 A HA -0.186 4.134 4.320 0.000 0.000 0.219 385 A C 2.222 179.641 177.584 -0.275 0.000 1.164 385 A CA 1.312 53.183 52.037 -0.277 0.000 0.644 385 A CB -0.634 18.118 19.000 -0.414 0.000 0.805 385 A HN 0.336 nan 8.150 nan 0.000 0.449 386 R N -1.501 118.697 120.500 -0.503 0.000 2.235 386 R HA 0.032 4.373 4.340 0.000 0.000 0.213 386 R C -0.394 175.810 176.300 -0.159 0.000 1.059 386 R CA 0.145 56.030 56.100 -0.358 0.000 0.997 386 R CB -0.178 29.817 30.300 -0.510 0.000 0.884 386 R HN 0.455 nan 8.270 nan 0.000 0.462 387 F N 0.944 120.832 119.950 -0.103 0.000 2.382 387 F HA 0.065 4.592 4.527 0.000 0.000 0.331 387 F C 1.877 177.718 175.800 0.069 0.000 1.121 387 F CA -1.523 56.427 58.000 -0.084 0.000 1.183 387 F CB 0.334 39.300 39.000 -0.056 0.000 1.207 387 F HN -0.102 nan 8.300 nan 0.000 0.555 388 E N 0.695 121.096 120.200 0.335 0.000 2.118 388 E HA -0.242 4.109 4.350 0.000 0.000 0.195 388 E C 1.110 177.833 176.600 0.204 0.000 0.992 388 E CA 1.744 58.354 56.400 0.350 0.000 0.804 388 E CB 0.118 29.995 29.700 0.296 0.000 0.741 388 E HN 0.704 nan 8.360 nan 0.000 0.458 389 E N 0.626 120.928 120.200 0.170 0.000 2.478 389 E HA -0.049 4.301 4.350 0.000 0.000 0.198 389 E C 0.532 177.193 176.600 0.101 0.000 1.046 389 E CA 0.464 56.926 56.400 0.104 0.000 0.870 389 E CB 0.175 29.908 29.700 0.056 0.000 0.818 389 E HN 0.181 nan 8.360 nan 0.000 0.527 390 S N 1.066 116.845 115.700 0.132 0.000 2.576 390 S HA 0.104 4.575 4.470 0.000 0.000 0.276 390 S C -1.618 173.020 174.600 0.063 0.000 1.339 390 S CA -1.179 57.068 58.200 0.077 0.000 1.039 390 S CB 0.880 64.109 63.200 0.049 0.000 0.902 390 S HN -0.063 nan 8.310 nan 0.000 0.516 391 P HA 0.064 nan 4.420 nan 0.000 0.252 391 P C 0.383 177.727 177.300 0.072 0.000 1.265 391 P CA 0.180 63.314 63.100 0.057 0.000 0.775 391 P CB -0.751 30.988 31.700 0.064 0.000 1.128 392 T N -2.644 111.949 114.554 0.066 0.000 2.944 392 T HA 0.445 4.796 4.350 0.000 0.000 0.284 392 T C 0.303 175.086 174.700 0.139 0.000 1.010 392 T CA -0.987 61.191 62.100 0.129 0.000 1.025 392 T CB 1.430 70.360 68.868 0.103 0.000 1.079 392 T HN -0.082 nan 8.240 nan 0.000 0.516 393 R N 0.993 121.594 120.500 0.169 0.000 2.491 393 R HA 0.253 4.593 4.340 0.000 0.000 0.283 393 R C 0.279 176.650 176.300 0.117 0.000 1.072 393 R CA -0.422 55.754 56.100 0.127 0.000 1.048 393 R CB 0.532 30.907 30.300 0.125 0.000 0.983 393 R HN 0.580 nan 8.270 nan 0.000 0.450 394 K N 2.860 123.291 120.400 0.051 0.000 2.312 394 K HA 0.203 4.524 4.320 0.000 0.000 0.287 394 K C -1.034 175.562 176.600 -0.008 0.000 1.062 394 K CA -0.248 56.034 56.287 -0.008 0.000 0.934 394 K CB 0.755 33.179 32.500 -0.128 0.000 1.027 394 K HN 0.265 nan 8.250 nan 0.000 0.478 395 V N 3.358 123.275 119.914 0.005 0.000 2.656 395 V HA 0.240 4.360 4.120 0.000 0.000 0.307 395 V C -0.402 175.641 176.094 -0.086 0.000 1.051 395 V CA -0.899 61.384 62.300 -0.029 0.000 0.893 395 V CB 2.163 33.982 31.823 -0.007 0.000 0.999 395 V HN 0.782 nan 8.190 nan 0.000 0.426 396 T N 5.938 120.440 114.554 -0.087 0.000 2.733 396 T HA 0.579 4.930 4.350 0.000 0.000 0.294 396 T C -0.133 174.503 174.700 -0.106 0.000 0.956 396 T CA 0.051 62.099 62.100 -0.087 0.000 0.987 396 T CB 0.251 69.081 68.868 -0.064 0.000 0.920 396 T HN 0.403 nan 8.240 nan 0.000 0.470 397 I N 5.371 125.868 120.570 -0.121 0.000 2.371 397 I HA 0.210 4.380 4.170 0.000 0.000 0.282 397 I C 0.240 176.313 176.117 -0.073 0.000 1.031 397 I CA -0.766 60.457 61.300 -0.129 0.000 1.180 397 I CB 0.473 38.353 38.000 -0.200 0.000 1.336 397 I HN 0.776 nan 8.210 nan 0.000 0.467 398 N N 5.224 123.891 118.700 -0.054 0.000 2.652 398 N HA -0.251 4.489 4.740 0.000 0.000 0.281 398 N C 0.591 176.086 175.510 -0.024 0.000 1.084 398 N CA 0.983 54.013 53.050 -0.033 0.000 0.775 398 N CB -1.302 37.169 38.487 -0.027 0.000 0.923 398 N HN 1.079 nan 8.380 nan 0.000 0.558 399 G N -1.383 107.404 108.800 -0.023 0.000 2.205 399 G HA2 -0.281 3.679 3.960 0.000 0.000 0.261 399 G HA3 -0.281 3.679 3.960 0.000 0.000 0.261 399 G C -0.081 174.814 174.900 -0.008 0.000 0.980 399 G CA 0.555 45.648 45.100 -0.012 0.000 0.632 399 G HN 0.980 nan 8.290 nan 0.000 0.533 400 S N -0.009 115.682 115.700 -0.016 0.000 2.498 400 S HA 0.593 5.063 4.470 0.000 0.000 0.317 400 S C 0.164 174.756 174.600 -0.014 0.000 1.090 400 S CA -0.479 57.719 58.200 -0.003 0.000 1.089 400 S CB 2.373 65.573 63.200 -0.000 0.000 0.997 400 S HN 0.653 nan 8.310 nan 0.000 0.470 401 V N 5.884 125.805 119.914 0.012 0.000 2.455 401 V HA 0.318 4.439 4.120 0.000 0.000 0.273 401 V C 0.134 176.259 176.094 0.053 0.000 1.045 401 V CA 0.134 62.427 62.300 -0.012 0.000 0.976 401 V CB 0.278 32.067 31.823 -0.057 0.000 0.993 401 V HN 0.766 nan 8.190 nan 0.000 0.475 402 M N 4.670 124.282 119.600 0.020 0.000 2.796 402 M HA 0.666 5.146 4.480 0.000 0.000 0.303 402 M C -0.579 175.810 176.300 0.148 0.000 1.240 402 M CA -0.876 54.480 55.300 0.093 0.000 0.831 402 M CB 2.209 34.829 32.600 0.035 0.000 1.750 402 M HN 0.403 nan 8.290 nan 0.000 0.484 403 K N 0.588 121.127 120.400 0.232 0.000 2.426 403 K HA 0.470 4.790 4.320 0.000 0.000 0.251 403 K C -0.999 175.788 176.600 0.311 0.000 0.941 403 K CA -0.715 55.714 56.287 0.236 0.000 0.808 403 K CB 2.604 35.210 32.500 0.176 0.000 1.265 403 K HN 0.581 nan 8.250 nan 0.000 0.432 404 E N 1.194 121.571 120.200 0.296 0.000 2.366 404 E HA 0.104 4.454 4.350 0.000 0.000 0.266 404 E C -1.163 175.548 176.600 0.186 0.000 1.051 404 E CA -0.072 56.476 56.400 0.246 0.000 0.884 404 E CB 0.595 30.526 29.700 0.385 0.000 1.006 404 E HN 0.329 nan 8.360 nan 0.000 0.417 405 Y N 3.032 123.320 120.300 -0.020 0.000 2.298 405 Y HA 0.322 4.873 4.550 0.000 0.000 0.322 405 Y C -2.096 173.783 175.900 -0.034 0.000 1.138 405 Y CA -1.167 56.830 58.100 -0.172 0.000 1.127 405 Y CB 0.677 39.056 38.460 -0.134 0.000 1.178 405 Y HN 0.617 nan 8.280 nan 0.000 0.428 406 W N 4.661 125.619 121.300 -0.570 0.000 2.936 406 W HA 0.907 5.567 4.660 0.000 0.000 0.338 406 W C -0.392 175.784 176.519 -0.573 0.000 1.121 406 W CA -1.681 55.360 57.345 -0.507 0.000 1.209 406 W CB 0.882 30.173 29.460 -0.281 0.000 1.420 406 W HN 0.868 nan 8.180 nan 0.000 0.516 407 G N 1.379 110.028 108.800 -0.250 0.000 2.572 407 G HA2 0.166 4.126 3.960 0.000 0.000 0.261 407 G HA3 0.166 4.126 3.960 0.000 0.000 0.261 407 G C 0.409 175.305 174.900 -0.006 0.000 1.197 407 G CA -0.495 44.483 45.100 -0.203 0.000 0.870 407 G HN 0.689 nan 8.290 nan 0.000 0.548 408 E N 0.863 121.053 120.200 -0.016 0.000 2.347 408 E HA -0.053 4.297 4.350 0.000 0.000 0.196 408 E C 2.282 178.930 176.600 0.080 0.000 1.008 408 E CA 0.786 57.223 56.400 0.061 0.000 0.852 408 E CB 0.128 29.858 29.700 0.051 0.000 0.783 408 E HN 0.541 nan 8.360 nan 0.000 0.505 409 G N 1.223 110.051 108.800 0.047 0.000 3.042 409 G HA2 -0.066 3.894 3.960 0.000 0.000 0.212 409 G HA3 -0.066 3.894 3.960 0.000 0.000 0.212 409 G C 0.720 175.639 174.900 0.033 0.000 1.166 409 G CA 0.230 45.354 45.100 0.039 0.000 0.767 409 G HN 0.218 nan 8.290 nan 0.000 0.546 410 S N 0.267 115.994 115.700 0.045 0.000 2.592 410 S HA 0.304 4.774 4.470 0.000 0.000 0.271 410 S C 1.748 176.351 174.600 0.004 0.000 1.326 410 S CA 0.472 58.685 58.200 0.021 0.000 1.024 410 S CB 1.697 64.916 63.200 0.031 0.000 0.921 410 S HN 0.381 nan 8.310 nan 0.000 0.527 411 S N 1.793 117.477 115.700 -0.028 0.000 2.419 411 S HA -0.221 4.249 4.470 0.000 0.000 0.235 411 S C 1.717 176.271 174.600 -0.077 0.000 1.019 411 S CA 0.970 59.145 58.200 -0.041 0.000 0.982 411 S CB -0.679 62.491 63.200 -0.049 0.000 0.789 411 S HN 0.851 nan 8.310 nan 0.000 0.490 412 R N 1.735 122.148 120.500 -0.145 0.000 2.303 412 R HA 0.104 4.444 4.340 0.000 0.000 0.225 412 R C 0.800 176.945 176.300 -0.260 0.000 1.114 412 R CA 0.932 56.852 56.100 -0.300 0.000 1.007 412 R CB -0.312 29.652 30.300 -0.560 0.000 0.861 412 R HN 0.614 nan 8.270 nan 0.000 0.471 413 A N -0.423 122.364 122.820 -0.056 0.000 2.985 413 A HA 0.362 4.682 4.320 0.000 0.000 0.248 413 A C -0.354 177.322 177.584 0.155 0.000 1.195 413 A CA -0.114 51.984 52.037 0.101 0.000 0.798 413 A CB 0.420 19.563 19.000 0.238 0.000 1.376 413 A HN 0.385 nan 8.150 nan 0.000 0.574 414 R N -0.717 119.950 120.500 0.277 0.000 3.952 414 R HA -0.241 4.099 4.340 0.000 0.000 0.310 414 R C -0.322 176.064 176.300 0.142 0.000 1.248 414 R CA 2.140 58.416 56.100 0.293 0.000 0.912 414 R CB -2.247 28.147 30.300 0.155 0.000 1.290 414 R HN 0.606 nan 8.270 nan 0.000 0.549 415 N N 0.411 119.204 118.700 0.154 0.000 2.660 415 N HA 0.124 4.864 4.740 0.000 0.000 0.316 415 N C -0.285 175.256 175.510 0.053 0.000 1.774 415 N CA -0.745 52.304 53.050 -0.001 0.000 0.946 415 N CB 0.369 38.852 38.487 -0.007 0.000 1.322 415 N HN 0.372 nan 8.380 nan 0.000 0.492 432 G N 1.033 109.833 108.800 -0.000 0.000 2.733 432 G HA2 0.651 4.611 3.960 0.000 0.000 0.288 432 G HA3 0.651 4.611 3.960 0.000 0.000 0.288 432 G C -0.658 174.236 174.900 -0.011 0.000 1.373 432 G CA -0.311 44.783 45.100 -0.009 0.000 0.895 432 G HN 0.126 nan 8.290 nan 0.000 0.479 433 V N -2.198 117.703 119.914 -0.022 0.000 3.166 433 V HA 0.871 4.991 4.120 0.000 0.000 0.317 433 V C -1.215 174.867 176.094 -0.021 0.000 1.136 433 V CA -1.060 61.229 62.300 -0.018 0.000 1.035 433 V CB 2.138 33.956 31.823 -0.007 0.000 1.110 433 V HN 0.646 nan 8.190 nan 0.000 0.450 434 D N 0.685 121.072 120.400 -0.023 0.000 2.549 434 D HA 0.717 5.358 4.640 0.000 0.000 0.251 434 D C -0.273 175.974 176.300 -0.088 0.000 1.153 434 D CA 0.334 54.319 54.000 -0.024 0.000 0.861 434 D CB 1.787 42.546 40.800 -0.068 0.000 1.207 434 D HN 1.155 nan 8.370 nan 0.000 0.543 435 S N 1.822 117.458 115.700 -0.106 0.000 2.998 435 S HA 0.662 5.132 4.470 0.000 0.000 0.321 435 S C -1.246 173.171 174.600 -0.304 0.000 1.171 435 S CA -0.793 57.309 58.200 -0.163 0.000 0.882 435 S CB 0.754 63.974 63.200 0.034 0.000 1.301 435 S HN 0.313 nan 8.310 nan 0.000 0.629 436 Y N 0.140 120.522 120.300 0.136 0.000 2.462 436 Y HA 0.678 5.228 4.550 0.000 0.000 0.346 436 Y C -0.174 175.778 175.900 0.086 0.000 0.976 436 Y CA -0.928 57.244 58.100 0.119 0.000 1.044 436 Y CB 2.189 40.701 38.460 0.086 0.000 1.230 436 Y HN 0.731 nan 8.280 nan 0.000 0.455 437 V N 0.484 120.528 119.914 0.217 0.000 2.769 437 V HA 0.733 4.854 4.120 0.000 0.000 0.312 437 V C -2.809 173.335 176.094 0.083 0.000 1.061 437 V CA -3.078 59.268 62.300 0.076 0.000 0.931 437 V CB 1.887 33.664 31.823 -0.076 0.000 1.010 437 V HN 0.567 nan 8.190 nan 0.000 0.433 438 P HA 0.062 nan 4.420 nan 0.000 0.268 438 P C -0.907 176.440 177.300 0.079 0.000 1.204 438 P CA 0.162 63.301 63.100 0.065 0.000 0.768 438 P CB 0.362 32.082 31.700 0.034 0.000 0.842 439 Y N 3.405 123.706 120.300 0.002 0.000 2.620 439 Y HA 0.195 4.745 4.550 0.000 0.000 0.330 439 Y C 1.105 177.016 175.900 0.020 0.000 1.186 439 Y CA 0.311 58.418 58.100 0.013 0.000 1.467 439 Y CB 0.505 38.980 38.460 0.024 0.000 1.262 439 Y HN 0.532 nan 8.280 nan 0.000 0.550 440 A N 4.047 126.575 122.820 -0.487 0.000 2.419 440 A HA 0.582 4.903 4.320 0.000 0.000 0.233 440 A C 1.125 178.393 177.584 -0.527 0.000 1.217 440 A CA 0.561 52.390 52.037 -0.346 0.000 0.944 440 A CB -0.646 18.310 19.000 -0.073 0.000 1.025 440 A HN 1.650 nan 8.150 nan 0.000 0.524 441 G N 0.146 108.246 108.800 -1.167 0.000 2.482 441 G HA2 -0.129 3.831 3.960 0.000 0.000 0.214 441 G HA3 -0.129 3.831 3.960 0.000 0.000 0.214 441 G C -0.563 174.140 174.900 -0.329 0.000 1.271 441 G CA -0.370 44.299 45.100 -0.719 0.000 0.944 441 G HN 0.423 nan 8.290 nan 0.000 0.568 442 K N 0.292 120.555 120.400 -0.227 0.000 2.237 442 K HA 0.430 4.751 4.320 0.000 0.000 0.270 442 K C 1.656 177.923 176.600 -0.554 0.000 1.015 442 K CA -0.079 56.066 56.287 -0.237 0.000 0.949 442 K CB 1.875 34.289 32.500 -0.142 0.000 0.976 442 K HN 0.544 nan 8.250 nan 0.000 0.472 443 L N 3.258 124.084 121.223 -0.660 0.000 1.990 443 L HA -0.300 4.041 4.340 0.000 0.000 0.213 443 L C 2.572 179.061 176.870 -0.635 0.000 1.072 443 L CA 1.881 56.071 54.840 -1.082 0.000 0.755 443 L CB -0.228 41.608 42.059 -0.372 0.000 0.889 443 L HN 0.715 nan 8.230 nan 0.000 0.432 444 K N -0.092 120.112 120.400 -0.326 0.000 2.001 444 K HA -0.301 4.019 4.320 0.000 0.000 0.223 444 K C 1.764 178.257 176.600 -0.179 0.000 1.055 444 K CA 2.573 58.745 56.287 -0.191 0.000 0.965 444 K CB -0.426 31.997 32.500 -0.129 0.000 0.730 444 K HN 0.518 nan 8.250 nan 0.000 0.449 445 D N 0.120 120.405 120.400 -0.191 0.000 2.149 445 D HA -0.170 4.471 4.640 0.000 0.000 0.198 445 D C 1.756 177.972 176.300 -0.140 0.000 0.990 445 D CA 1.018 54.934 54.000 -0.140 0.000 0.839 445 D CB -0.344 40.379 40.800 -0.128 0.000 0.948 445 D HN 0.382 nan 8.370 nan 0.000 0.460 446 N N 0.582 119.135 118.700 -0.245 0.000 2.135 446 N HA -0.087 4.653 4.740 0.000 0.000 0.186 446 N C 2.166 177.670 175.510 -0.009 0.000 1.027 446 N CA 0.530 53.483 53.050 -0.161 0.000 0.849 446 N CB -0.073 38.238 38.487 -0.294 0.000 1.002 446 N HN 0.048 nan 8.380 nan 0.000 0.425 447 V N 2.401 122.291 119.914 -0.041 0.000 2.343 447 V HA -0.190 3.931 4.120 0.000 0.000 0.247 447 V C 2.092 178.225 176.094 0.065 0.000 1.051 447 V CA 1.595 63.968 62.300 0.123 0.000 1.036 447 V CB -0.452 31.447 31.823 0.127 0.000 0.654 447 V HN 0.315 nan 8.190 nan 0.000 0.451 448 E N 0.269 120.474 120.200 0.009 0.000 2.150 448 E HA -0.151 4.199 4.350 0.000 0.000 0.193 448 E C 2.293 178.901 176.600 0.014 0.000 0.985 448 E CA 1.203 57.608 56.400 0.008 0.000 0.814 448 E CB -0.267 29.427 29.700 -0.010 0.000 0.752 448 E HN 0.619 nan 8.360 nan 0.000 0.466 449 A N 1.207 124.035 122.820 0.013 0.000 1.872 449 A HA -0.126 4.195 4.320 0.000 0.000 0.214 449 A C 2.386 179.994 177.584 0.039 0.000 1.187 449 A CA 1.338 53.387 52.037 0.019 0.000 0.614 449 A CB -0.375 18.633 19.000 0.012 0.000 0.826 449 A HN 0.091 nan 8.150 nan 0.000 0.442 450 S N 0.074 115.817 115.700 0.072 0.000 2.359 450 S HA -0.103 4.367 4.470 0.000 0.000 0.224 450 S C 1.796 176.414 174.600 0.030 0.000 1.035 450 S CA 1.542 59.786 58.200 0.073 0.000 1.018 450 S CB -0.457 62.817 63.200 0.123 0.000 0.876 450 S HN 0.501 nan 8.310 nan 0.000 0.448 451 L N 1.529 122.770 121.223 0.029 0.000 2.217 451 L HA -0.051 4.290 4.340 0.000 0.000 0.211 451 L C 2.078 178.956 176.870 0.013 0.000 1.107 451 L CA 0.655 55.504 54.840 0.015 0.000 0.783 451 L CB -0.613 41.458 42.059 0.021 0.000 0.919 451 L HN 0.271 nan 8.230 nan 0.000 0.442 452 N N 0.520 119.229 118.700 0.015 0.000 2.244 452 N HA -0.185 4.555 4.740 0.000 0.000 0.183 452 N C 1.787 177.303 175.510 0.010 0.000 1.016 452 N CA 1.083 54.140 53.050 0.010 0.000 0.866 452 N CB -0.012 38.480 38.487 0.008 0.000 0.980 452 N HN 0.344 nan 8.380 nan 0.000 0.430 453 K N 0.915 121.324 120.400 0.015 0.000 2.057 453 K HA -0.022 4.298 4.320 0.000 0.000 0.206 453 K C 1.812 178.422 176.600 0.016 0.000 1.050 453 K CA 0.745 57.042 56.287 0.017 0.000 0.935 453 K CB 0.083 32.600 32.500 0.028 0.000 0.715 453 K HN -0.139 nan 8.250 nan 0.000 0.439 454 V N 1.899 121.820 119.914 0.013 0.000 2.295 454 V HA -0.259 3.862 4.120 0.000 0.000 0.246 454 V C 2.149 178.247 176.094 0.006 0.000 1.049 454 V CA 1.920 64.224 62.300 0.007 0.000 1.024 454 V CB -0.415 31.404 31.823 -0.006 0.000 0.648 454 V HN 0.354 nan 8.190 nan 0.000 0.447 455 K N -0.032 120.371 120.400 0.005 0.000 2.057 455 K HA -0.181 4.139 4.320 0.000 0.000 0.207 455 K C 2.524 179.126 176.600 0.003 0.000 1.049 455 K CA 1.695 57.984 56.287 0.004 0.000 0.931 455 K CB -0.420 32.082 32.500 0.004 0.000 0.714 455 K HN 0.403 nan 8.250 nan 0.000 0.440 456 S N 0.275 115.977 115.700 0.003 0.000 2.356 456 S HA -0.154 4.316 4.470 0.000 0.000 0.223 456 S C 1.925 176.526 174.600 0.001 0.000 1.032 456 S CA 1.944 60.145 58.200 0.001 0.000 1.005 456 S CB -0.363 62.837 63.200 0.000 0.000 0.867 456 S HN 0.287 nan 8.310 nan 0.000 0.449 457 T N 2.277 116.834 114.554 0.005 0.000 2.788 457 T HA -0.025 4.325 4.350 0.000 0.000 0.268 457 T C 1.840 176.544 174.700 0.006 0.000 1.044 457 T CA 1.610 63.714 62.100 0.007 0.000 1.139 457 T CB -0.316 68.563 68.868 0.019 0.000 0.867 457 T HN 0.401 nan 8.240 nan 0.000 0.454 458 M N 0.402 120.006 119.600 0.006 0.000 2.149 458 M HA -0.114 4.366 4.480 0.000 0.000 0.261 458 M C 2.592 178.894 176.300 0.002 0.000 1.064 458 M CA 1.208 56.510 55.300 0.004 0.000 1.102 458 M CB -0.636 31.965 32.600 0.002 0.000 1.369 458 M HN 0.327 nan 8.290 nan 0.000 0.408 459 c N 0.440 119.041 118.600 0.001 0.000 2.435 459 c HA -0.116 4.454 4.570 0.000 0.000 0.279 459 c C 2.191 176.280 174.090 -0.001 0.000 1.321 459 c CA 1.062 57.391 56.329 -0.001 0.000 1.752 459 c CB -1.590 40.919 42.510 -0.002 0.000 1.959 459 c HN 0.601 nan 8.230 nan 0.000 0.500 460 N N -0.432 118.268 118.700 -0.001 0.000 2.223 460 N HA -0.123 4.617 4.740 0.000 0.000 0.185 460 N C 1.164 176.674 175.510 -0.000 0.000 1.016 460 N CA 1.381 54.429 53.050 -0.003 0.000 0.863 460 N CB -0.126 38.358 38.487 -0.005 0.000 0.983 460 N HN 0.484 nan 8.380 nan 0.000 0.429 461 C N -0.132 119.169 119.300 0.002 0.000 2.697 461 C HA 0.350 4.810 4.460 0.000 0.000 0.267 461 C C 1.533 176.525 174.990 0.003 0.000 1.278 461 C CA -0.038 58.983 59.018 0.005 0.000 1.708 461 C CB -1.091 26.653 27.740 0.007 0.000 1.860 461 C HN 0.634 nan 8.230 nan 0.000 0.589 462 G N 0.954 109.755 108.800 0.002 0.000 2.198 462 G HA2 0.036 3.996 3.960 0.000 0.000 0.257 462 G HA3 0.036 3.996 3.960 0.000 0.000 0.257 462 G C -0.092 174.809 174.900 0.001 0.000 1.042 462 G CA 0.309 45.409 45.100 0.001 0.000 0.791 462 G HN 0.979 nan 8.290 nan 0.000 0.502 463 A N -0.422 122.398 122.820 0.000 0.000 2.343 463 A HA 0.810 5.130 4.320 0.000 0.000 0.316 463 A C 0.725 178.308 177.584 -0.001 0.000 1.104 463 A CA -0.620 51.417 52.037 -0.000 0.000 0.768 463 A CB 1.066 20.067 19.000 0.001 0.000 1.213 463 A HN 0.506 nan 8.150 nan 0.000 0.456 464 L N 1.511 122.732 121.223 -0.003 0.000 2.616 464 L HA 0.194 4.534 4.340 0.000 0.000 0.229 464 L C 1.025 177.892 176.870 -0.005 0.000 1.110 464 L CA 1.470 56.308 54.840 -0.004 0.000 0.884 464 L CB -0.773 41.283 42.059 -0.006 0.000 1.115 464 L HN 0.967 nan 8.230 nan 0.000 0.481 465 T N -5.531 109.021 114.554 -0.004 0.000 2.841 465 T HA 0.487 4.837 4.350 0.000 0.000 0.296 465 T C 1.208 175.908 174.700 -0.001 0.000 1.166 465 T CA -0.571 61.527 62.100 -0.004 0.000 1.007 465 T CB 1.586 70.448 68.868 -0.010 0.000 1.253 465 T HN -0.119 nan 8.240 nan 0.000 0.511 466 I N 0.758 121.331 120.570 0.004 0.000 2.252 466 I HA 0.012 4.182 4.170 0.000 0.000 0.245 466 I C -0.871 175.250 176.117 0.008 0.000 1.102 466 I CA 0.711 62.017 61.300 0.011 0.000 1.385 466 I CB -0.990 37.026 38.000 0.026 0.000 1.064 466 I HN 0.510 nan 8.210 nan 0.000 0.414 467 P HA -0.207 nan 4.420 nan 0.000 0.217 467 P C 1.552 178.848 177.300 -0.007 0.000 1.150 467 P CA 1.326 64.420 63.100 -0.009 0.000 0.832 467 P CB -0.031 31.649 31.700 -0.033 0.000 0.787 468 Q N -0.644 119.152 119.800 -0.006 0.000 2.167 468 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 468 Q C 1.949 177.949 176.000 0.000 0.000 0.970 468 Q CA 0.963 56.764 55.803 -0.003 0.000 0.855 468 Q CB -0.603 28.133 28.738 -0.004 0.000 0.911 468 Q HN 0.100 nan 8.270 nan 0.000 0.438 469 L N 0.698 121.922 121.223 0.001 0.000 2.027 469 L HA -0.177 4.163 4.340 0.000 0.000 0.206 469 L C 2.034 178.905 176.870 0.002 0.000 1.074 469 L CA 1.846 56.687 54.840 0.002 0.000 0.745 469 L CB -0.349 41.710 42.059 0.001 0.000 0.898 469 L HN 0.223 nan 8.230 nan 0.000 0.433 470 Q N -1.282 118.519 119.800 0.003 0.000 2.226 470 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 470 Q C 2.350 178.353 176.000 0.005 0.000 0.975 470 Q CA 1.553 57.358 55.803 0.004 0.000 0.866 470 Q CB -0.161 28.584 28.738 0.011 0.000 0.915 470 Q HN 0.641 nan 8.270 nan 0.000 0.440 471 S N 0.271 115.974 115.700 0.006 0.000 2.404 471 S HA -0.020 4.451 4.470 0.000 0.000 0.223 471 S C 1.547 176.152 174.600 0.009 0.000 1.040 471 S CA 0.630 58.836 58.200 0.009 0.000 0.957 471 S CB 0.222 63.427 63.200 0.007 0.000 0.826 471 S HN 0.195 nan 8.310 nan 0.000 0.491 472 K N 1.054 121.458 120.400 0.007 0.000 2.356 472 K HA 0.386 4.706 4.320 0.000 0.000 0.195 472 K C 0.629 177.234 176.600 0.009 0.000 1.037 472 K CA 0.262 56.554 56.287 0.008 0.000 1.014 472 K CB 0.152 32.656 32.500 0.006 0.000 0.815 472 K HN 0.381 nan 8.250 nan 0.000 0.507 473 A N 2.303 125.127 122.820 0.008 0.000 2.540 473 A HA 0.011 4.331 4.320 0.000 0.000 0.239 473 A C -0.481 177.112 177.584 0.015 0.000 1.061 473 A CA 0.460 52.503 52.037 0.011 0.000 0.758 473 A CB 0.022 19.025 19.000 0.006 0.000 0.991 473 A HN 0.149 nan 8.150 nan 0.000 0.502 474 K N 2.130 122.543 120.400 0.022 0.000 2.367 474 K HA 0.552 4.873 4.320 0.000 0.000 0.263 474 K C -1.211 175.415 176.600 0.044 0.000 1.000 474 K CA 0.183 56.487 56.287 0.029 0.000 0.891 474 K CB 1.478 33.992 32.500 0.024 0.000 1.117 474 K HN 0.625 nan 8.250 nan 0.000 0.443 475 I N 2.030 122.634 120.570 0.057 0.000 2.389 475 I HA 0.216 4.386 4.170 0.000 0.000 0.288 475 I C -0.063 176.146 176.117 0.153 0.000 0.999 475 I CA -0.681 60.679 61.300 0.100 0.000 1.129 475 I CB 2.028 40.063 38.000 0.058 0.000 1.288 475 I HN 0.455 nan 8.210 nan 0.000 0.444 476 T N 6.288 120.944 114.554 0.169 0.000 2.888 476 T HA 0.554 4.904 4.350 0.000 0.000 0.284 476 T C -0.658 174.105 174.700 0.104 0.000 1.017 476 T CA -0.480 61.694 62.100 0.123 0.000 1.022 476 T CB 1.319 70.216 68.868 0.049 0.000 1.013 476 T HN 0.333 nan 8.240 nan 0.000 0.465 477 L N 5.049 126.232 121.223 -0.067 0.000 2.418 477 L HA 0.679 5.019 4.340 0.000 0.000 0.265 477 L C -0.736 175.993 176.870 -0.236 0.000 1.143 477 L CA 0.041 54.633 54.840 -0.412 0.000 0.809 477 L CB 1.158 42.929 42.059 -0.480 0.000 1.124 477 L HN 0.475 nan 8.230 nan 0.000 0.456 478 V N 2.653 122.411 119.914 -0.259 0.000 2.715 478 V HA 0.500 4.620 4.120 0.000 0.000 0.310 478 V C -0.046 175.980 176.094 -0.114 0.000 1.054 478 V CA -0.579 61.645 62.300 -0.127 0.000 0.928 478 V CB 1.854 33.636 31.823 -0.069 0.000 1.007 478 V HN 0.962 nan 8.190 nan 0.000 0.437 479 S N 2.625 118.286 115.700 -0.066 0.000 2.579 479 S HA 0.093 4.563 4.470 0.000 0.000 0.275 479 S C 1.273 175.859 174.600 -0.023 0.000 1.345 479 S CA 0.174 58.349 58.200 -0.042 0.000 1.031 479 S CB 1.008 64.192 63.200 -0.025 0.000 0.892 479 S HN 0.698 nan 8.310 nan 0.000 0.529 480 S N 1.536 117.231 115.700 -0.008 0.000 2.365 480 S HA -0.130 4.341 4.470 0.000 0.000 0.225 480 S C 1.898 176.504 174.600 0.010 0.000 1.039 480 S CA 1.401 59.605 58.200 0.008 0.000 1.033 480 S CB -0.714 62.494 63.200 0.014 0.000 0.887 480 S HN 0.612 nan 8.310 nan 0.000 0.447 481 V N 1.715 121.632 119.914 0.005 0.000 2.407 481 V HA -0.147 3.973 4.120 0.000 0.000 0.248 481 V C 2.331 178.428 176.094 0.005 0.000 1.055 481 V CA 1.758 64.062 62.300 0.006 0.000 1.049 481 V CB -0.870 30.954 31.823 0.002 0.000 0.662 481 V HN 0.440 nan 8.190 nan 0.000 0.455 482 S N -0.601 115.099 115.700 -0.000 0.000 2.442 482 S HA 0.029 4.499 4.470 0.000 0.000 0.236 482 S C 0.915 175.520 174.600 0.009 0.000 1.007 482 S CA 0.891 59.090 58.200 -0.001 0.000 0.965 482 S CB -0.247 62.947 63.200 -0.010 0.000 0.773 482 S HN 0.446 nan 8.310 nan 0.000 0.504 483 I N 0.000 120.582 120.570 0.019 0.000 2.984 483 I HA 0.000 4.170 4.170 0.000 0.000 0.288 483 I CA 0.000 61.323 61.300 0.039 0.000 1.566 483 I CB 0.000 38.034 38.000 0.056 0.000 1.214 483 I HN 0.000 nan 8.210 nan 0.000 0.494