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 1pvn_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKYYNEPCHT FNEYLLIPGL STVDCIPSNV NLSTPLVKFQ KGQQSEINLK DATA SEQUENCE IPLVSAIMQS VSGEKMAIAL AREGGISFIF GSQSIESQAA MVHAVKNFXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXR YLVGAGINTR DFRERVPALV DATA SEQUENCE EAGADVLCID SSDGFSEWQK ITIGWIREKY GDKVKVGAGN IVDGEGFRYL DATA SEQUENCE ADAGADFIKI GIGGGSICIT REQKGIGRGQ ATAVIDVVAE RNKYFEETGI DATA SEQUENCE YIPVCSDGGI VYDYHMTLAL AMGADFIMLG RYFARFEESP TRKVTINGSV DATA SEQUENCE MKEYWGEGSS RARNWQRYDL GGKQKLSFEE GVDSYVPYAG KLKDNVEASL DATA SEQUENCE NKVKSTMCNC GALTIPQLQS KAKITLVSSV SIVEGGAHDV IVK 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 0.000 177.454 177.584 -0.217 0.000 1.274 2 A CA 0.000 51.947 52.037 -0.151 0.000 0.836 2 A CB 0.000 18.850 19.000 -0.249 0.000 0.831 3 K N 0.725 120.909 120.400 -0.361 0.000 2.182 3 K HA 0.710 5.029 4.320 -0.000 0.000 0.262 3 K C -1.652 174.595 176.600 -0.588 0.000 0.957 3 K CA -0.298 55.786 56.287 -0.338 0.000 0.842 3 K CB 0.871 33.206 32.500 -0.275 0.000 1.099 3 K HN 0.625 nan 8.250 nan 0.000 0.438 4 Y N 1.363 121.534 120.300 -0.217 0.000 2.659 4 Y HA 0.412 4.962 4.550 -0.000 0.000 0.333 4 Y C -0.774 174.913 175.900 -0.355 0.000 1.064 4 Y CA -0.709 57.308 58.100 -0.138 0.000 1.141 4 Y CB 1.257 39.704 38.460 -0.022 0.000 1.316 4 Y HN 0.425 nan 8.280 nan 0.000 0.509 5 Y N -0.444 119.961 120.300 0.175 0.000 2.562 5 Y HA 0.325 4.875 4.550 -0.000 0.000 0.343 5 Y C 0.759 176.708 175.900 0.082 0.000 1.025 5 Y CA -1.242 56.915 58.100 0.094 0.000 1.082 5 Y CB 1.071 39.565 38.460 0.056 0.000 1.264 5 Y HN 0.526 nan 8.280 nan 0.000 0.478 6 N N 0.483 119.305 118.700 0.203 0.000 2.331 6 N HA -0.057 4.683 4.740 -0.000 0.000 0.180 6 N C -0.326 175.256 175.510 0.120 0.000 1.019 6 N CA 0.981 54.107 53.050 0.127 0.000 0.881 6 N CB 0.299 38.843 38.487 0.096 0.000 0.972 6 N HN 0.632 nan 8.380 nan 0.000 0.435 7 E N 0.142 120.427 120.200 0.141 0.000 2.343 7 E HA 0.399 4.749 4.350 -0.000 0.000 0.270 7 E C -2.293 174.331 176.600 0.040 0.000 0.895 7 E CA -1.588 54.872 56.400 0.100 0.000 0.767 7 E CB 2.144 31.921 29.700 0.128 0.000 1.248 7 E HN 0.022 nan 8.360 nan 0.000 0.440 8 P HA 0.235 nan 4.420 nan 0.000 0.276 8 P C 0.030 177.107 177.300 -0.372 0.000 1.252 8 P CA -0.458 62.536 63.100 -0.178 0.000 0.802 8 P CB 0.509 32.093 31.700 -0.193 0.000 1.035 9 C N 0.784 119.875 119.300 -0.348 0.000 2.534 9 C HA 0.610 5.070 4.460 -0.000 0.000 0.385 9 C C 0.232 174.929 174.990 -0.489 0.000 1.264 9 C CA -0.373 58.452 59.018 -0.322 0.000 2.342 9 C CB -0.961 26.651 27.740 -0.213 0.000 2.564 9 C HN 0.629 nan 8.230 nan 0.000 0.603 10 H N -1.054 118.007 119.070 -0.014 0.000 2.907 10 H HA 0.804 5.360 4.556 -0.000 0.000 0.361 10 H C 0.070 175.408 175.328 0.017 0.000 1.194 10 H CA -0.241 55.813 56.048 0.010 0.000 1.152 10 H CB 1.874 31.648 29.762 0.019 0.000 1.867 10 H HN 0.940 nan 8.280 nan 0.000 0.561 11 T N -0.859 113.795 114.554 0.167 0.000 2.804 11 T HA 0.242 4.592 4.350 -0.000 0.000 0.290 11 T C 0.735 175.487 174.700 0.086 0.000 1.099 11 T CA -0.670 61.382 62.100 -0.079 0.000 1.011 11 T CB 0.455 69.175 68.868 -0.248 0.000 1.291 11 T HN 0.492 nan 8.240 nan 0.000 0.523 12 F N 1.089 121.025 119.950 -0.025 0.000 2.063 12 F HA -0.275 4.252 4.527 -0.000 0.000 0.296 12 F C 2.456 178.271 175.800 0.025 0.000 1.093 12 F CA 2.027 59.904 58.000 -0.205 0.000 1.229 12 F CB -0.427 37.995 39.000 -0.963 0.000 0.971 12 F HN 0.597 nan 8.300 nan 0.000 0.491 13 N N -0.252 118.596 118.700 0.246 0.000 2.430 13 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 13 N C 1.037 176.733 175.510 0.310 0.000 1.032 13 N CA 0.808 54.106 53.050 0.413 0.000 0.893 13 N CB -0.191 38.511 38.487 0.358 0.000 0.957 13 N HN 0.498 nan 8.380 nan 0.000 0.442 14 E N -0.718 119.611 120.200 0.214 0.000 2.479 14 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 14 E C -0.630 175.866 176.600 -0.173 0.000 1.049 14 E CA 0.225 56.610 56.400 -0.026 0.000 0.870 14 E CB 0.337 29.919 29.700 -0.198 0.000 0.944 14 E HN 0.357 nan 8.360 nan 0.000 0.492 15 Y N -0.014 120.377 120.300 0.152 0.000 2.549 15 Y HA 0.563 5.113 4.550 -0.000 0.000 0.339 15 Y C -0.061 175.941 175.900 0.171 0.000 1.053 15 Y CA -0.903 57.277 58.100 0.133 0.000 1.105 15 Y CB 1.475 40.019 38.460 0.139 0.000 1.258 15 Y HN -0.200 nan 8.280 nan 0.000 0.478 16 L N 2.135 123.523 121.223 0.275 0.000 2.424 16 L HA 0.518 4.858 4.340 -0.000 0.000 0.258 16 L C -1.376 175.577 176.870 0.138 0.000 0.995 16 L CA -0.880 54.056 54.840 0.160 0.000 0.821 16 L CB 2.602 44.697 42.059 0.059 0.000 1.383 16 L HN 0.436 nan 8.230 nan 0.000 0.410 17 L N 2.739 124.019 121.223 0.095 0.000 2.307 17 L HA 0.502 4.842 4.340 -0.000 0.000 0.282 17 L C -0.514 176.380 176.870 0.041 0.000 1.051 17 L CA -0.388 54.495 54.840 0.071 0.000 0.804 17 L CB 1.662 43.758 42.059 0.063 0.000 1.197 17 L HN 0.397 nan 8.230 nan 0.000 0.431 18 I N 4.700 125.293 120.570 0.037 0.000 2.307 18 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 18 I C -2.006 174.123 176.117 0.019 0.000 1.021 18 I CA -1.904 59.409 61.300 0.023 0.000 1.224 18 I CB 1.357 39.371 38.000 0.023 0.000 1.376 18 I HN 0.299 nan 8.210 nan 0.000 0.470 19 P HA 0.022 nan 4.420 nan 0.000 0.265 19 P C 0.199 177.505 177.300 0.010 0.000 1.187 19 P CA 0.096 63.202 63.100 0.010 0.000 0.766 19 P CB 0.665 32.367 31.700 0.004 0.000 0.820 20 G N 1.633 110.439 108.800 0.010 0.000 2.828 20 G HA2 0.480 4.440 3.960 -0.000 0.000 0.244 20 G HA3 0.480 4.440 3.960 -0.000 0.000 0.244 20 G C -1.052 173.852 174.900 0.007 0.000 1.365 20 G CA -0.609 44.497 45.100 0.010 0.000 1.041 20 G HN 0.519 nan 8.290 nan 0.000 0.560 21 L N 0.654 121.881 121.223 0.007 0.000 2.410 21 L HA 0.489 4.829 4.340 -0.000 0.000 0.273 21 L C 0.152 177.025 176.870 0.005 0.000 1.144 21 L CA 0.015 54.858 54.840 0.005 0.000 0.863 21 L CB 0.958 43.020 42.059 0.005 0.000 1.140 21 L HN 0.198 nan 8.230 nan 0.000 0.463 22 S N 3.167 118.869 115.700 0.003 0.000 2.429 22 S HA 0.496 4.966 4.470 -0.000 0.000 0.302 22 S C 0.061 174.662 174.600 0.002 0.000 1.115 22 S CA -0.485 57.717 58.200 0.002 0.000 1.095 22 S CB 0.786 63.987 63.200 0.001 0.000 0.987 22 S HN 0.852 nan 8.310 nan 0.000 0.474 23 T N -0.847 113.708 114.554 0.002 0.000 2.847 23 T HA 0.305 4.655 4.350 -0.000 0.000 0.279 23 T C 1.738 176.438 174.700 0.000 0.000 0.984 23 T CA -0.524 61.577 62.100 0.001 0.000 0.988 23 T CB 0.598 69.467 68.868 0.002 0.000 1.040 23 T HN 0.416 nan 8.240 nan 0.000 0.528 24 V N -0.901 119.013 119.914 0.000 0.000 2.720 24 V HA -0.079 4.041 4.120 -0.000 0.000 0.256 24 V C 1.620 177.713 176.094 -0.001 0.000 1.082 24 V CA 1.851 64.151 62.300 -0.001 0.000 1.101 24 V CB -1.560 30.263 31.823 -0.001 0.000 0.693 24 V HN 0.971 nan 8.190 nan 0.000 0.479 25 D N -1.010 119.390 120.400 -0.001 0.000 2.340 25 D HA 0.020 4.660 4.640 -0.000 0.000 0.220 25 D C 0.812 177.112 176.300 -0.001 0.000 1.039 25 D CA 0.200 54.200 54.000 -0.001 0.000 0.866 25 D CB -0.821 39.979 40.800 -0.001 0.000 0.913 25 D HN 0.469 nan 8.370 nan 0.000 0.523 26 C N 1.928 121.228 119.300 -0.000 0.000 2.756 26 C HA 0.344 4.804 4.460 -0.000 0.000 0.504 26 C C 0.185 175.175 174.990 -0.001 0.000 1.028 26 C CA -0.847 58.171 59.018 -0.000 0.000 1.167 26 C CB -2.289 25.451 27.740 0.001 0.000 1.444 26 C HN 0.354 nan 8.230 nan 0.000 0.577 27 I N 2.902 123.471 120.570 -0.001 0.000 2.412 27 I HA 0.266 4.436 4.170 -0.000 0.000 0.296 27 I C -1.468 174.648 176.117 -0.002 0.000 0.987 27 I CA -2.015 59.284 61.300 -0.002 0.000 1.180 27 I CB 1.870 39.868 38.000 -0.002 0.000 1.340 27 I HN 0.102 nan 8.210 nan 0.000 0.455 28 P HA -0.222 nan 4.420 nan 0.000 0.217 28 P C 1.505 178.804 177.300 -0.002 0.000 1.151 28 P CA 1.437 64.536 63.100 -0.002 0.000 0.849 28 P CB 0.126 31.825 31.700 -0.002 0.000 0.787 29 S N -1.925 113.773 115.700 -0.003 0.000 2.447 29 S HA -0.081 4.389 4.470 -0.000 0.000 0.233 29 S C 1.631 176.229 174.600 -0.004 0.000 1.006 29 S CA 0.963 59.161 58.200 -0.003 0.000 0.957 29 S CB -1.005 62.193 63.200 -0.004 0.000 0.773 29 S HN 0.088 nan 8.310 nan 0.000 0.507 30 N N 1.093 119.791 118.700 -0.003 0.000 2.336 30 N HA 0.204 4.944 4.740 -0.000 0.000 0.189 30 N C -0.319 175.189 175.510 -0.004 0.000 1.113 30 N CA 0.066 53.114 53.050 -0.004 0.000 0.858 30 N CB 0.216 38.700 38.487 -0.004 0.000 0.970 30 N HN 0.276 nan 8.380 nan 0.000 0.471 31 V N 2.263 122.175 119.914 -0.003 0.000 2.521 31 V HA 0.034 4.154 4.120 -0.000 0.000 0.286 31 V C 0.435 176.526 176.094 -0.004 0.000 1.034 31 V CA -0.494 61.804 62.300 -0.003 0.000 1.045 31 V CB 0.725 32.547 31.823 -0.002 0.000 0.974 31 V HN 0.175 nan 8.190 nan 0.000 0.480 32 N N 4.831 123.528 118.700 -0.006 0.000 2.444 32 N HA 0.258 4.998 4.740 -0.000 0.000 0.262 32 N C -0.158 175.348 175.510 -0.006 0.000 0.974 32 N CA -0.528 52.517 53.050 -0.008 0.000 0.933 32 N CB 1.432 39.912 38.487 -0.012 0.000 1.137 32 N HN 0.414 nan 8.380 nan 0.000 0.498 33 L N 1.879 123.100 121.223 -0.004 0.000 2.653 33 L HA 0.317 4.657 4.340 -0.000 0.000 0.232 33 L C 0.339 177.210 176.870 0.001 0.000 1.169 33 L CA 0.201 55.042 54.840 0.001 0.000 0.951 33 L CB -1.075 40.986 42.059 0.003 0.000 1.181 33 L HN 0.428 nan 8.230 nan 0.000 0.460 34 S N -0.606 115.089 115.700 -0.008 0.000 2.568 34 S HA 0.327 4.797 4.470 -0.000 0.000 0.282 34 S C 0.495 175.093 174.600 -0.003 0.000 1.338 34 S CA 0.219 58.410 58.200 -0.015 0.000 1.045 34 S CB 0.828 64.010 63.200 -0.030 0.000 0.873 34 S HN 0.341 nan 8.310 nan 0.000 0.516 35 T N 3.110 117.664 114.554 -0.001 0.000 2.942 35 T HA 0.462 4.812 4.350 -0.000 0.000 0.327 35 T C -3.050 171.672 174.700 0.037 0.000 1.360 35 T CA -1.538 60.587 62.100 0.042 0.000 1.055 35 T CB 1.612 70.540 68.868 0.101 0.000 1.261 35 T HN 0.302 nan 8.240 nan 0.000 0.485 36 P HA 0.260 nan 4.420 nan 0.000 0.275 36 P C 0.132 177.533 177.300 0.168 0.000 1.227 36 P CA -0.421 62.764 63.100 0.142 0.000 0.781 36 P CB 1.370 33.260 31.700 0.317 0.000 0.906 37 L N 4.135 125.388 121.223 0.051 0.000 2.425 37 L HA 0.132 4.472 4.340 -0.000 0.000 0.215 37 L C 0.519 177.499 176.870 0.184 0.000 1.065 37 L CA 0.952 55.722 54.840 -0.116 0.000 0.842 37 L CB 0.283 42.171 42.059 -0.284 0.000 1.033 37 L HN 0.297 nan 8.230 nan 0.000 0.474 38 V N -2.152 117.929 119.914 0.278 0.000 2.914 38 V HA 0.435 4.555 4.120 -0.000 0.000 0.314 38 V C -0.366 175.978 176.094 0.417 0.000 1.084 38 V CA -1.195 61.324 62.300 0.365 0.000 0.963 38 V CB 1.295 33.289 31.823 0.284 0.000 1.025 38 V HN 0.350 nan 8.190 nan 0.000 0.432 39 K N 2.384 122.980 120.400 0.327 0.000 2.518 39 K HA 0.391 4.711 4.320 -0.000 0.000 0.276 39 K C -0.723 176.075 176.600 0.330 0.000 0.974 39 K CA 0.174 56.606 56.287 0.242 0.000 0.986 39 K CB 0.223 32.803 32.500 0.133 0.000 0.901 39 K HN 0.952 nan 8.250 nan 0.000 0.497 40 F N -2.282 117.807 119.950 0.232 0.000 2.715 40 F HA 0.355 4.882 4.527 -0.000 0.000 0.318 40 F C -0.955 174.983 175.800 0.230 0.000 1.141 40 F CA -1.550 56.562 58.000 0.187 0.000 0.950 40 F CB 1.067 40.154 39.000 0.144 0.000 1.374 40 F HN 0.283 nan 8.300 nan 0.000 0.477 41 Q N 1.843 121.880 119.800 0.396 0.000 2.259 41 Q HA 0.195 4.535 4.340 -0.000 0.000 0.246 41 Q C -0.515 175.733 176.000 0.414 0.000 0.920 41 Q CA -0.665 55.316 55.803 0.298 0.000 0.895 41 Q CB 1.835 30.697 28.738 0.207 0.000 1.220 41 Q HN 0.794 nan 8.270 nan 0.000 0.439 42 K N 0.030 120.648 120.400 0.363 0.000 2.550 42 K HA -0.020 4.300 4.320 -0.000 0.000 0.280 42 K C 0.737 177.511 176.600 0.291 0.000 0.987 42 K CA 1.299 57.835 56.287 0.415 0.000 1.048 42 K CB -0.076 32.535 32.500 0.186 0.000 0.879 42 K HN 0.826 nan 8.250 nan 0.000 0.491 43 G N 2.256 111.230 108.800 0.290 0.000 2.253 43 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.251 43 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.251 43 G C 0.028 175.009 174.900 0.135 0.000 0.998 43 G CA 0.451 45.654 45.100 0.172 0.000 0.621 43 G HN 0.655 nan 8.290 nan 0.000 0.524 44 Q N -0.401 119.520 119.800 0.201 0.000 2.207 44 Q HA 0.680 5.020 4.340 -0.000 0.000 0.237 44 Q C -0.089 175.815 176.000 -0.159 0.000 0.998 44 Q CA -0.685 55.169 55.803 0.085 0.000 0.951 44 Q CB 0.979 29.809 28.738 0.153 0.000 1.213 44 Q HN 0.411 nan 8.270 nan 0.000 0.499 45 Q N 0.199 119.835 119.800 -0.274 0.000 2.257 45 Q HA 0.345 4.685 4.340 -0.000 0.000 0.262 45 Q C -0.875 174.797 176.000 -0.547 0.000 0.997 45 Q CA -0.397 55.079 55.803 -0.546 0.000 0.873 45 Q CB 2.267 30.834 28.738 -0.285 0.000 1.312 45 Q HN 0.503 nan 8.270 nan 0.000 0.450 46 S N 0.637 115.908 115.700 -0.714 0.000 2.572 46 S HA -0.012 4.458 4.470 -0.000 0.000 0.279 46 S C 0.700 175.260 174.600 -0.067 0.000 1.341 46 S CA 0.041 58.126 58.200 -0.193 0.000 1.043 46 S CB 0.555 63.747 63.200 -0.013 0.000 0.887 46 S HN 0.613 nan 8.310 nan 0.000 0.516 47 E N 2.107 122.331 120.200 0.039 0.000 2.347 47 E HA 0.078 4.428 4.350 -0.000 0.000 0.196 47 E C -0.239 176.363 176.600 0.004 0.000 1.008 47 E CA 0.745 57.160 56.400 0.023 0.000 0.852 47 E CB 0.049 29.783 29.700 0.056 0.000 0.783 47 E HN 0.566 nan 8.360 nan 0.000 0.505 48 I N 1.675 122.251 120.570 0.010 0.000 2.468 48 I HA 0.234 4.404 4.170 -0.000 0.000 0.285 48 I C -0.810 175.281 176.117 -0.043 0.000 1.039 48 I CA -0.641 60.648 61.300 -0.019 0.000 1.074 48 I CB 1.522 39.514 38.000 -0.015 0.000 1.228 48 I HN -0.108 nan 8.210 nan 0.000 0.436 49 N N 7.348 126.010 118.700 -0.064 0.000 2.354 49 N HA 0.566 5.306 4.740 -0.000 0.000 0.287 49 N C -0.833 174.629 175.510 -0.080 0.000 1.016 49 N CA -0.580 52.427 53.050 -0.072 0.000 0.871 49 N CB 2.882 41.323 38.487 -0.077 0.000 1.299 49 N HN 0.370 nan 8.380 nan 0.000 0.482 50 L N 1.570 122.736 121.223 -0.095 0.000 2.439 50 L HA 0.340 4.680 4.340 -0.000 0.000 0.259 50 L C 1.680 178.518 176.870 -0.053 0.000 1.129 50 L CA -0.409 54.376 54.840 -0.092 0.000 0.803 50 L CB 1.003 42.985 42.059 -0.128 0.000 1.161 50 L HN 0.388 nan 8.230 nan 0.000 0.462 51 K N 1.276 121.652 120.400 -0.039 0.000 2.323 51 K HA 0.221 4.541 4.320 -0.000 0.000 0.197 51 K C 0.044 176.637 176.600 -0.012 0.000 1.043 51 K CA 0.585 56.858 56.287 -0.023 0.000 0.997 51 K CB 0.290 32.781 32.500 -0.016 0.000 0.807 51 K HN 0.515 nan 8.250 nan 0.000 0.497 52 I N -2.432 118.133 120.570 -0.008 0.000 2.769 52 I HA 0.334 4.504 4.170 -0.000 0.000 0.298 52 I C -2.656 173.474 176.117 0.021 0.000 1.128 52 I CA -2.687 58.619 61.300 0.011 0.000 1.031 52 I CB 2.529 40.544 38.000 0.025 0.000 1.235 52 I HN -0.245 nan 8.210 nan 0.000 0.423 53 P HA 0.234 nan 4.420 nan 0.000 0.249 53 P C -0.698 176.680 177.300 0.130 0.000 1.593 53 P CA 0.188 63.345 63.100 0.095 0.000 0.896 53 P CB -0.092 31.666 31.700 0.097 0.000 1.581 54 L N 0.671 121.966 121.223 0.120 0.000 2.341 54 L HA 0.589 4.929 4.340 -0.000 0.000 0.278 54 L C 0.292 177.295 176.870 0.221 0.000 1.005 54 L CA -1.182 53.778 54.840 0.200 0.000 0.818 54 L CB 2.404 44.614 42.059 0.252 0.000 1.259 54 L HN -0.189 nan 8.230 nan 0.000 0.418 55 V N -0.207 119.880 119.914 0.288 0.000 2.789 55 V HA 0.713 4.833 4.120 -0.000 0.000 0.311 55 V C -0.012 176.233 176.094 0.252 0.000 1.073 55 V CA -0.608 61.822 62.300 0.217 0.000 0.921 55 V CB 1.864 33.872 31.823 0.309 0.000 1.009 55 V HN 0.808 nan 8.190 nan 0.000 0.426 56 S N 3.587 119.285 115.700 -0.003 0.000 2.562 56 S HA 0.817 5.287 4.470 -0.000 0.000 0.275 56 S C 0.484 175.181 174.600 0.163 0.000 1.281 56 S CA -0.064 58.107 58.200 -0.049 0.000 1.045 56 S CB 1.266 64.176 63.200 -0.484 0.000 0.962 56 S HN 2.181 nan 8.310 nan 0.000 0.503 57 A N 2.610 125.542 122.820 0.187 0.000 2.507 57 A HA 0.328 4.648 4.320 -0.000 0.000 0.235 57 A C 0.580 178.253 177.584 0.147 0.000 1.070 57 A CA -0.514 51.615 52.037 0.154 0.000 0.768 57 A CB -0.502 18.589 19.000 0.151 0.000 1.011 57 A HN 0.908 nan 8.150 nan 0.000 0.502 58 I N 2.141 122.787 120.570 0.125 0.000 2.270 58 I HA 0.102 4.272 4.170 -0.000 0.000 0.294 58 I C -0.127 176.066 176.117 0.127 0.000 1.164 58 I CA 0.700 62.096 61.300 0.160 0.000 1.680 58 I CB -1.095 36.968 38.000 0.105 0.000 1.494 58 I HN 0.510 nan 8.210 nan 0.000 0.767 59 M N 2.215 121.874 119.600 0.099 0.000 2.501 59 M HA 0.301 4.781 4.480 -0.000 0.000 0.293 59 M C 0.651 176.741 176.300 -0.350 0.000 1.192 59 M CA -0.578 54.677 55.300 -0.074 0.000 0.886 59 M CB 2.657 35.199 32.600 -0.096 0.000 1.710 59 M HN 0.232 nan 8.290 nan 0.000 0.457 60 Q N 0.324 119.698 119.800 -0.709 0.000 2.096 60 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 60 Q C 1.508 176.980 176.000 -0.879 0.000 0.982 60 Q CA 1.948 56.943 55.803 -1.346 0.000 0.850 60 Q CB -0.194 28.145 28.738 -0.665 0.000 0.901 60 Q HN 0.857 nan 8.270 nan 0.000 0.422 61 S N -1.085 114.059 115.700 -0.927 0.000 2.671 61 S HA 0.138 4.608 4.470 -0.000 0.000 0.220 61 S C 1.259 175.654 174.600 -0.341 0.000 0.951 61 S CA -0.062 57.612 58.200 -0.876 0.000 0.932 61 S CB 0.508 62.828 63.200 -1.466 0.000 0.777 61 S HN 0.094 nan 8.310 nan 0.000 0.508 62 V N -0.301 119.479 119.914 -0.223 0.000 3.442 62 V HA 0.255 4.375 4.120 -0.000 0.000 0.205 62 V C 0.635 176.723 176.094 -0.010 0.000 1.320 62 V CA 0.160 62.420 62.300 -0.066 0.000 1.306 62 V CB -0.255 31.575 31.823 0.013 0.000 1.267 62 V HN 0.356 nan 8.190 nan 0.000 0.538 63 S N 1.947 117.681 115.700 0.056 0.000 3.729 63 S HA 0.588 5.058 4.470 -0.000 0.000 0.235 63 S C 0.346 175.086 174.600 0.234 0.000 1.367 63 S CA 0.152 58.420 58.200 0.114 0.000 0.907 63 S CB 0.140 63.425 63.200 0.140 0.000 1.471 63 S HN 0.612 nan 8.310 nan 0.000 0.476 64 G N 1.160 110.053 108.800 0.154 0.000 2.642 64 G HA2 0.376 4.336 3.960 -0.000 0.000 0.291 64 G HA3 0.376 4.336 3.960 -0.000 0.000 0.291 64 G C 0.486 175.415 174.900 0.049 0.000 1.345 64 G CA -0.629 44.580 45.100 0.182 0.000 1.043 64 G HN 0.482 nan 8.290 nan 0.000 0.528 65 E N -0.255 119.962 120.200 0.029 0.000 2.051 65 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 65 E C 2.330 178.873 176.600 -0.096 0.000 0.991 65 E CA 1.096 57.475 56.400 -0.034 0.000 0.799 65 E CB -0.023 29.670 29.700 -0.011 0.000 0.748 65 E HN 0.401 nan 8.360 nan 0.000 0.449 66 K N 0.216 120.577 120.400 -0.066 0.000 2.057 66 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 66 K C 2.166 178.694 176.600 -0.120 0.000 1.049 66 K CA 1.340 57.566 56.287 -0.102 0.000 0.931 66 K CB -0.168 32.310 32.500 -0.035 0.000 0.714 66 K HN 0.054 nan 8.250 nan 0.000 0.440 67 M N 1.283 120.836 119.600 -0.078 0.000 2.086 67 M HA -0.097 4.383 4.480 -0.000 0.000 0.261 67 M C 2.077 178.268 176.300 -0.181 0.000 1.067 67 M CA 1.737 56.976 55.300 -0.102 0.000 1.116 67 M CB -0.446 32.107 32.600 -0.077 0.000 1.348 67 M HN 0.118 nan 8.290 nan 0.000 0.407 68 A N 0.146 122.863 122.820 -0.171 0.000 1.908 68 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 68 A C 2.230 179.641 177.584 -0.290 0.000 1.181 68 A CA 2.185 54.098 52.037 -0.207 0.000 0.627 68 A CB -1.193 17.713 19.000 -0.156 0.000 0.818 68 A HN 0.628 nan 8.150 nan 0.000 0.445 69 I N -0.548 119.817 120.570 -0.342 0.000 2.202 69 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 69 I C 2.999 178.785 176.117 -0.552 0.000 1.091 69 I CA 1.002 61.974 61.300 -0.547 0.000 1.368 69 I CB -0.387 37.224 38.000 -0.648 0.000 1.058 69 I HN 0.355 nan 8.210 nan 0.000 0.410 70 A N 0.646 123.254 122.820 -0.353 0.000 1.902 70 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 70 A C 2.235 179.681 177.584 -0.230 0.000 1.181 70 A CA 1.608 53.492 52.037 -0.256 0.000 0.623 70 A CB -0.782 18.126 19.000 -0.153 0.000 0.818 70 A HN 0.379 nan 8.150 nan 0.000 0.443 71 L N -0.449 120.638 121.223 -0.226 0.000 2.109 71 L HA 0.070 4.410 4.340 -0.000 0.000 0.207 71 L C 2.648 179.397 176.870 -0.201 0.000 1.086 71 L CA 1.963 56.694 54.840 -0.182 0.000 0.760 71 L CB -0.876 41.026 42.059 -0.262 0.000 0.910 71 L HN 0.333 nan 8.230 nan 0.000 0.437 72 A N -0.333 122.310 122.820 -0.295 0.000 1.902 72 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 72 A C 2.407 179.828 177.584 -0.270 0.000 1.181 72 A CA 1.748 53.617 52.037 -0.280 0.000 0.623 72 A CB -0.545 18.245 19.000 -0.350 0.000 0.818 72 A HN 0.489 nan 8.150 nan 0.000 0.443 73 R N -0.425 119.816 120.500 -0.432 0.000 2.127 73 R HA -0.097 4.243 4.340 -0.000 0.000 0.238 73 R C 1.293 177.540 176.300 -0.088 0.000 1.134 73 R CA 1.312 57.266 56.100 -0.244 0.000 0.975 73 R CB -0.141 30.004 30.300 -0.259 0.000 0.865 73 R HN 0.442 nan 8.270 nan 0.000 0.447 74 E N -0.931 119.212 120.200 -0.095 0.000 2.489 74 E HA 0.059 4.409 4.350 -0.000 0.000 0.193 74 E C 1.078 177.666 176.600 -0.021 0.000 1.057 74 E CA 0.703 57.079 56.400 -0.040 0.000 0.866 74 E CB 0.902 30.589 29.700 -0.022 0.000 0.916 74 E HN 0.556 nan 8.360 nan 0.000 0.500 75 G N 0.204 108.983 108.800 -0.036 0.000 2.184 75 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.206 75 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.206 75 G C 0.651 175.526 174.900 -0.042 0.000 0.995 75 G CA -0.074 45.010 45.100 -0.027 0.000 0.651 75 G HN 0.550 nan 8.290 nan 0.000 0.511 76 G N -0.813 107.956 108.800 -0.051 0.000 2.736 76 G HA2 0.799 4.759 3.960 -0.000 0.000 0.229 76 G HA3 0.799 4.759 3.960 -0.000 0.000 0.229 76 G C -0.538 174.285 174.900 -0.129 0.000 1.380 76 G CA -0.277 44.784 45.100 -0.064 0.000 1.040 76 G HN 1.113 nan 8.290 nan 0.000 0.568 77 I N -1.183 119.294 120.570 -0.156 0.000 2.787 77 I HA 0.473 4.643 4.170 -0.000 0.000 0.294 77 I C -0.994 174.982 176.117 -0.237 0.000 1.365 77 I CA -0.551 60.608 61.300 -0.236 0.000 1.029 77 I CB 2.182 39.990 38.000 -0.319 0.000 1.313 77 I HN 0.455 nan 8.210 nan 0.000 0.431 78 S N 5.348 120.879 115.700 -0.281 0.000 2.549 78 S HA 0.621 5.091 4.470 -0.000 0.000 0.297 78 S C -1.023 173.424 174.600 -0.255 0.000 1.115 78 S CA -0.318 57.769 58.200 -0.188 0.000 1.059 78 S CB 1.283 64.376 63.200 -0.179 0.000 1.046 78 S HN 0.358 nan 8.310 nan 0.000 0.506 79 F N 2.471 122.408 119.950 -0.023 0.000 2.293 79 F HA 0.387 4.914 4.527 -0.000 0.000 0.370 79 F C 0.264 176.085 175.800 0.035 0.000 1.090 79 F CA -0.940 57.073 58.000 0.021 0.000 1.133 79 F CB 0.374 39.416 39.000 0.070 0.000 1.360 79 F HN 0.327 nan 8.300 nan 0.000 0.489 80 I N 4.502 125.123 120.570 0.084 0.000 2.906 80 I HA -0.198 3.972 4.170 -0.000 0.000 0.301 80 I C 0.585 176.746 176.117 0.074 0.000 1.221 80 I CA 0.096 61.418 61.300 0.037 0.000 1.435 80 I CB -0.885 37.061 38.000 -0.090 0.000 1.345 80 I HN 0.386 nan 8.210 nan 0.000 0.558 81 F N 3.943 123.924 119.950 0.051 0.000 2.602 81 F HA 0.428 4.956 4.527 0.000 0.000 0.367 81 F C 1.260 177.081 175.800 0.034 0.000 1.126 81 F CA -0.527 57.499 58.000 0.043 0.000 1.321 81 F CB 0.092 39.108 39.000 0.027 0.000 1.094 81 F HN 0.513 nan 8.300 nan 0.000 0.594 82 G N 0.761 109.645 108.800 0.140 0.000 3.126 82 G HA2 0.024 3.984 3.960 -0.000 0.000 0.224 82 G HA3 0.024 3.984 3.960 -0.000 0.000 0.224 82 G C 0.338 175.280 174.900 0.070 0.000 1.142 82 G CA 0.220 45.336 45.100 0.026 0.000 0.759 82 G HN 0.799 nan 8.290 nan 0.000 0.550 83 S N 0.642 116.487 115.700 0.242 0.000 4.069 83 S HA 0.440 4.910 4.470 -0.000 0.000 0.192 83 S C 0.127 174.904 174.600 0.294 0.000 1.441 83 S CA -0.556 57.766 58.200 0.203 0.000 0.994 83 S CB -0.517 62.797 63.200 0.190 0.000 1.456 83 S HN 0.703 nan 8.310 nan 0.000 0.458 84 Q N -0.778 119.114 119.800 0.153 0.000 2.738 84 Q HA 0.489 4.829 4.340 -0.000 0.000 0.301 84 Q C -0.949 175.069 176.000 0.029 0.000 0.901 84 Q CA -1.150 54.728 55.803 0.124 0.000 0.756 84 Q CB 0.335 29.135 28.738 0.103 0.000 1.463 84 Q HN 0.328 nan 8.270 nan 0.000 0.432 85 S N -0.044 115.673 115.700 0.027 0.000 2.573 85 S HA 0.155 4.625 4.470 -0.000 0.000 0.277 85 S C 1.169 175.755 174.600 -0.023 0.000 1.346 85 S CA -0.371 57.833 58.200 0.007 0.000 1.034 85 S CB 0.093 63.303 63.200 0.016 0.000 0.879 85 S HN 0.614 nan 8.310 nan 0.000 0.528 86 I N 1.282 121.839 120.570 -0.021 0.000 2.208 86 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 86 I C 2.509 178.609 176.117 -0.028 0.000 1.097 86 I CA 1.695 62.979 61.300 -0.027 0.000 1.363 86 I CB -0.568 37.421 38.000 -0.018 0.000 1.051 86 I HN 0.668 nan 8.210 nan 0.000 0.413 87 E N 0.917 121.105 120.200 -0.019 0.000 2.058 87 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 87 E C 2.340 178.925 176.600 -0.025 0.000 0.997 87 E CA 1.915 58.304 56.400 -0.018 0.000 0.801 87 E CB -0.412 29.282 29.700 -0.010 0.000 0.746 87 E HN 0.554 nan 8.360 nan 0.000 0.450 88 S N 0.243 115.927 115.700 -0.028 0.000 2.383 88 S HA -0.247 4.223 4.470 -0.000 0.000 0.227 88 S C 2.118 176.667 174.600 -0.086 0.000 1.026 88 S CA 1.297 59.475 58.200 -0.037 0.000 0.981 88 S CB -0.272 62.916 63.200 -0.019 0.000 0.818 88 S HN 0.299 nan 8.310 nan 0.000 0.472 89 Q N 1.434 121.160 119.800 -0.122 0.000 2.079 89 Q HA 0.001 4.340 4.340 -0.000 0.000 0.200 89 Q C 2.300 178.244 176.000 -0.094 0.000 0.974 89 Q CA 1.264 56.961 55.803 -0.178 0.000 0.840 89 Q CB -0.586 28.044 28.738 -0.180 0.000 0.898 89 Q HN 0.685 nan 8.270 nan 0.000 0.430 90 A N 0.865 123.656 122.820 -0.050 0.000 1.940 90 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 90 A C 2.280 179.874 177.584 0.017 0.000 1.176 90 A CA 1.709 53.739 52.037 -0.012 0.000 0.631 90 A CB -0.958 18.036 19.000 -0.009 0.000 0.814 90 A HN 0.569 nan 8.150 nan 0.000 0.446 91 A N -0.641 122.180 122.820 0.001 0.000 1.902 91 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 91 A C 2.264 179.885 177.584 0.060 0.000 1.181 91 A CA 1.779 53.836 52.037 0.034 0.000 0.623 91 A CB -0.516 18.492 19.000 0.013 0.000 0.818 91 A HN 0.537 nan 8.150 nan 0.000 0.443 92 M N -0.818 118.784 119.600 0.003 0.000 2.086 92 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 92 M C 2.156 178.460 176.300 0.006 0.000 1.067 92 M CA 1.450 56.744 55.300 -0.009 0.000 1.116 92 M CB -0.486 32.064 32.600 -0.082 0.000 1.348 92 M HN 0.267 nan 8.290 nan 0.000 0.407 93 V N -0.497 119.416 119.914 -0.000 0.000 2.287 93 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 93 V C 2.238 178.360 176.094 0.047 0.000 1.053 93 V CA 2.391 64.694 62.300 0.005 0.000 1.027 93 V CB -1.014 30.810 31.823 0.002 0.000 0.646 93 V HN 0.486 nan 8.190 nan 0.000 0.447 94 H N 0.515 119.583 119.070 -0.003 0.000 2.353 94 H HA -0.118 4.438 4.556 -0.000 0.000 0.300 94 H C 2.153 177.504 175.328 0.039 0.000 1.090 94 H CA 1.905 57.962 56.048 0.015 0.000 1.327 94 H CB -0.229 29.541 29.762 0.013 0.000 1.383 94 H HN 0.369 nan 8.280 nan 0.000 0.508 95 A N -0.230 122.648 122.820 0.097 0.000 1.933 95 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 95 A C 2.635 180.270 177.584 0.085 0.000 1.175 95 A CA 1.686 53.775 52.037 0.087 0.000 0.628 95 A CB -0.812 18.256 19.000 0.113 0.000 0.814 95 A HN 0.333 nan 8.150 nan 0.000 0.444 96 V N 0.249 120.189 119.914 0.042 0.000 2.379 96 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 96 V C 2.419 178.564 176.094 0.085 0.000 1.044 96 V CA 1.951 64.279 62.300 0.048 0.000 1.036 96 V CB -0.541 31.271 31.823 -0.017 0.000 0.664 96 V HN 0.383 nan 8.190 nan 0.000 0.453 97 K N 0.766 121.163 120.400 -0.004 0.000 2.211 97 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 97 K C 1.170 177.724 176.600 -0.076 0.000 1.050 97 K CA 1.167 57.430 56.287 -0.040 0.000 0.945 97 K CB -0.489 31.961 32.500 -0.083 0.000 0.732 97 K HN 0.509 nan 8.250 nan 0.000 0.451 98 N N -0.296 118.331 118.700 -0.121 0.000 2.273 98 N HA 0.072 4.812 4.740 -0.000 0.000 0.231 98 N C -0.072 175.431 175.510 -0.011 0.000 1.134 98 N CA -0.277 52.696 53.050 -0.127 0.000 0.856 98 N CB 0.075 38.394 38.487 -0.280 0.000 1.068 98 N HN -0.015 nan 8.380 nan 0.000 0.510 232 Y N 2.335 122.625 120.300 -0.016 0.000 2.411 232 Y HA 0.183 4.733 4.550 0.000 0.000 0.333 232 Y C 1.105 176.962 175.900 -0.072 0.000 1.186 232 Y CA -0.710 57.364 58.100 -0.043 0.000 1.381 232 Y CB 0.733 39.165 38.460 -0.046 0.000 1.273 232 Y HN 0.270 nan 8.280 nan 0.000 0.546 233 L N 3.231 124.506 121.223 0.087 0.000 2.417 233 L HA 0.469 4.809 4.340 -0.000 0.000 0.268 233 L C -0.202 176.613 176.870 -0.091 0.000 1.158 233 L CA -0.182 54.639 54.840 -0.032 0.000 0.819 233 L CB 1.075 43.088 42.059 -0.075 0.000 1.112 233 L HN 0.454 nan 8.230 nan 0.000 0.458 234 V N 1.211 121.040 119.914 -0.142 0.000 3.000 234 V HA 0.848 4.968 4.120 -0.000 0.000 0.300 234 V C -0.246 175.681 176.094 -0.279 0.000 1.251 234 V CA -0.130 62.047 62.300 -0.205 0.000 0.972 234 V CB 2.033 33.780 31.823 -0.126 0.000 1.065 234 V HN 0.808 nan 8.190 nan 0.000 0.431 235 G N 3.300 111.818 108.800 -0.470 0.000 2.667 235 G HA2 0.969 4.929 3.960 -0.000 0.000 0.310 235 G HA3 0.969 4.929 3.960 -0.000 0.000 0.310 235 G C -0.744 174.032 174.900 -0.206 0.000 1.259 235 G CA -0.287 44.483 45.100 -0.549 0.000 1.019 235 G HN 1.689 nan 8.290 nan 0.000 0.496 236 A N -1.064 121.790 122.820 0.057 0.000 2.517 236 A HA 0.783 5.103 4.320 -0.000 0.000 0.297 236 A C -0.008 177.720 177.584 0.239 0.000 1.050 236 A CA 0.027 52.139 52.037 0.126 0.000 0.694 236 A CB 1.403 20.422 19.000 0.032 0.000 1.277 236 A HN 1.615 nan 8.150 nan 0.000 0.400 237 G N 0.734 109.652 108.800 0.196 0.000 2.420 237 G HA2 0.622 4.582 3.960 -0.000 0.000 0.284 237 G HA3 0.622 4.582 3.960 -0.000 0.000 0.284 237 G C -0.001 174.936 174.900 0.062 0.000 1.177 237 G CA -0.078 45.104 45.100 0.137 0.000 0.841 237 G HN 1.471 nan 8.290 nan 0.000 0.527 238 I N -1.186 119.404 120.570 0.033 0.000 3.145 238 I HA 0.749 4.919 4.170 -0.000 0.000 0.313 238 I C -0.868 175.236 176.117 -0.022 0.000 1.122 238 I CA -1.556 59.752 61.300 0.014 0.000 0.987 238 I CB 2.779 40.805 38.000 0.044 0.000 1.236 238 I HN 0.571 nan 8.210 nan 0.000 0.453 239 N N -1.012 117.673 118.700 -0.024 0.000 2.545 239 N HA 0.422 5.162 4.740 -0.000 0.000 0.289 239 N C 0.210 175.739 175.510 0.031 0.000 1.279 239 N CA -0.205 52.805 53.050 -0.065 0.000 0.824 239 N CB 1.269 39.652 38.487 -0.173 0.000 1.395 239 N HN 0.711 nan 8.380 nan 0.000 0.526 240 T N -3.377 111.181 114.554 0.006 0.000 3.252 240 T HA 0.242 4.592 4.350 -0.000 0.000 0.250 240 T C 0.850 175.702 174.700 0.254 0.000 1.123 240 T CA 0.189 62.369 62.100 0.134 0.000 1.006 240 T CB -0.248 68.665 68.868 0.075 0.000 0.992 240 T HN 0.379 nan 8.240 nan 0.000 0.547 241 R N 1.375 121.925 120.500 0.084 0.000 2.144 241 R HA 0.123 4.463 4.340 -0.000 0.000 0.195 241 R C 0.886 177.053 176.300 -0.223 0.000 1.077 241 R CA 1.287 57.358 56.100 -0.048 0.000 1.120 241 R CB -0.147 30.093 30.300 -0.100 0.000 1.060 241 R HN 0.564 nan 8.270 nan 0.000 0.520 242 D N 0.876 121.165 120.400 -0.185 0.000 2.395 242 D HA -0.035 4.605 4.640 -0.000 0.000 0.226 242 D C 1.306 177.421 176.300 -0.309 0.000 1.146 242 D CA -0.311 53.526 54.000 -0.272 0.000 0.830 242 D CB -0.601 40.112 40.800 -0.145 0.000 0.958 242 D HN 0.200 nan 8.370 nan 0.000 0.501 243 F N 0.466 120.285 119.950 -0.218 0.000 2.250 243 F HA 0.024 4.551 4.527 -0.000 0.000 0.301 243 F C 1.903 177.430 175.800 -0.455 0.000 1.077 243 F CA 0.421 58.269 58.000 -0.254 0.000 1.348 243 F CB -0.587 38.285 39.000 -0.214 0.000 1.040 243 F HN -0.138 nan 8.300 nan 0.000 0.509 244 R N 0.429 120.282 120.500 -1.077 0.000 2.152 244 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 244 R C 1.597 177.714 176.300 -0.305 0.000 1.117 244 R CA 1.701 57.199 56.100 -1.004 0.000 0.981 244 R CB -0.342 29.414 30.300 -0.906 0.000 0.870 244 R HN 0.376 nan 8.270 nan 0.000 0.451 245 E N -0.531 119.531 120.200 -0.230 0.000 2.206 245 E HA 0.050 4.400 4.350 -0.000 0.000 0.195 245 E C 1.769 178.365 176.600 -0.007 0.000 0.935 245 E CA 0.324 56.682 56.400 -0.070 0.000 0.875 245 E CB 0.049 29.698 29.700 -0.085 0.000 0.841 245 E HN 0.089 nan 8.360 nan 0.000 0.477 246 R N 0.590 121.073 120.500 -0.027 0.000 2.075 246 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 246 R C 1.921 178.263 176.300 0.070 0.000 1.126 246 R CA 1.131 57.240 56.100 0.015 0.000 0.963 246 R CB -0.213 30.088 30.300 0.001 0.000 0.858 246 R HN 0.043 nan 8.270 nan 0.000 0.435 247 V N 1.491 121.483 119.914 0.131 0.000 2.255 247 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 247 V C -0.894 175.312 176.094 0.188 0.000 1.051 247 V CA 1.976 64.391 62.300 0.190 0.000 1.018 247 V CB -1.121 30.937 31.823 0.392 0.000 0.641 247 V HN 0.335 nan 8.190 nan 0.000 0.445 248 P HA -0.170 nan 4.420 nan 0.000 0.215 248 P C 1.690 179.081 177.300 0.153 0.000 1.153 248 P CA 2.081 65.355 63.100 0.291 0.000 0.853 248 P CB -0.172 31.713 31.700 0.308 0.000 0.788 249 A N -0.782 122.102 122.820 0.106 0.000 1.902 249 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 249 A C 2.202 179.814 177.584 0.046 0.000 1.181 249 A CA 1.455 53.528 52.037 0.060 0.000 0.623 249 A CB -1.611 17.410 19.000 0.035 0.000 0.818 249 A HN 0.117 nan 8.150 nan 0.000 0.443 250 L N -0.732 120.516 121.223 0.042 0.000 2.109 250 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 250 L C 2.498 179.377 176.870 0.016 0.000 1.086 250 L CA 0.784 55.638 54.840 0.023 0.000 0.760 250 L CB -0.518 41.551 42.059 0.017 0.000 0.910 250 L HN 0.233 nan 8.230 nan 0.000 0.437 251 V N -0.446 119.471 119.914 0.004 0.000 2.343 251 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 251 V C 2.593 178.707 176.094 0.033 0.000 1.051 251 V CA 1.584 63.871 62.300 -0.022 0.000 1.036 251 V CB -0.435 31.332 31.823 -0.093 0.000 0.654 251 V HN 0.416 nan 8.190 nan 0.000 0.451 252 E N 0.388 120.626 120.200 0.063 0.000 2.110 252 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 252 E C 2.253 178.901 176.600 0.081 0.000 0.988 252 E CA 1.551 57.994 56.400 0.072 0.000 0.804 252 E CB -0.251 29.489 29.700 0.067 0.000 0.745 252 E HN 0.551 nan 8.360 nan 0.000 0.458 253 A N -0.480 122.388 122.820 0.080 0.000 2.121 253 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 253 A C 1.666 179.330 177.584 0.133 0.000 1.154 253 A CA 1.547 53.668 52.037 0.140 0.000 0.679 253 A CB -0.222 18.837 19.000 0.098 0.000 0.795 253 A HN 0.363 nan 8.150 nan 0.000 0.458 254 G N -2.476 106.363 108.800 0.066 0.000 2.138 254 G HA2 0.189 4.149 3.960 -0.000 0.000 0.193 254 G HA3 0.189 4.149 3.960 -0.000 0.000 0.193 254 G C 0.310 175.209 174.900 -0.002 0.000 0.998 254 G CA 0.099 45.217 45.100 0.029 0.000 0.668 254 G HN 1.528 nan 8.290 nan 0.000 0.516 255 A N 0.238 123.053 122.820 -0.007 0.000 2.520 255 A HA 0.485 4.805 4.320 -0.000 0.000 0.245 255 A C 1.207 178.768 177.584 -0.038 0.000 1.072 255 A CA 0.945 52.963 52.037 -0.032 0.000 0.761 255 A CB 0.247 19.233 19.000 -0.025 0.000 1.004 255 A HN 0.311 nan 8.150 nan 0.000 0.499 256 D N 0.419 120.785 120.400 -0.058 0.000 2.249 256 D HA 0.086 4.726 4.640 -0.000 0.000 0.205 256 D C 0.286 176.573 176.300 -0.023 0.000 0.962 256 D CA 1.398 55.369 54.000 -0.047 0.000 0.860 256 D CB 0.528 41.288 40.800 -0.067 0.000 0.955 256 D HN 0.326 nan 8.370 nan 0.000 0.505 257 V N 0.554 120.455 119.914 -0.021 0.000 3.147 257 V HA 0.358 4.478 4.120 -0.000 0.000 0.299 257 V C -1.766 174.417 176.094 0.148 0.000 1.302 257 V CA -0.768 61.582 62.300 0.084 0.000 1.015 257 V CB 2.404 34.324 31.823 0.161 0.000 1.086 257 V HN -0.136 nan 8.190 nan 0.000 0.437 258 L N 4.041 125.388 121.223 0.207 0.000 2.286 258 L HA 0.867 5.207 4.340 -0.000 0.000 0.265 258 L C -0.753 176.279 176.870 0.270 0.000 1.012 258 L CA -0.684 54.287 54.840 0.218 0.000 0.818 258 L CB 2.017 44.129 42.059 0.087 0.000 1.337 258 L HN 0.774 nan 8.230 nan 0.000 0.438 259 C N 1.687 121.097 119.300 0.183 0.000 2.832 259 C HA 0.467 4.927 4.460 -0.000 0.000 0.383 259 C C -0.323 174.634 174.990 -0.054 0.000 1.046 259 C CA -0.598 58.412 59.018 -0.013 0.000 1.242 259 C CB 0.389 28.075 27.740 -0.089 0.000 1.693 259 C HN 0.639 nan 8.230 nan 0.000 0.497 260 I N 4.279 124.778 120.570 -0.118 0.000 2.533 260 I HA 0.134 4.304 4.170 -0.000 0.000 0.284 260 I C 0.173 176.229 176.117 -0.101 0.000 1.109 260 I CA 0.768 62.011 61.300 -0.095 0.000 1.412 260 I CB 0.493 38.430 38.000 -0.106 0.000 1.396 260 I HN 0.633 nan 8.210 nan 0.000 0.543 261 D N 5.881 126.227 120.400 -0.090 0.000 2.428 261 D HA 0.339 4.979 4.640 -0.000 0.000 0.221 261 D C -1.084 175.125 176.300 -0.152 0.000 1.123 261 D CA -0.047 53.890 54.000 -0.105 0.000 0.869 261 D CB 0.685 41.439 40.800 -0.076 0.000 1.032 261 D HN 0.414 nan 8.370 nan 0.000 0.506 262 S N 1.644 117.251 115.700 -0.155 0.000 2.540 262 S HA 0.192 4.662 4.470 -0.000 0.000 0.275 262 S C 0.724 175.206 174.600 -0.196 0.000 1.123 262 S CA -0.773 57.311 58.200 -0.193 0.000 0.907 262 S CB 1.710 64.844 63.200 -0.110 0.000 1.081 262 S HN 0.328 nan 8.310 nan 0.000 0.476 263 S N 1.047 116.565 115.700 -0.303 0.000 2.356 263 S HA -0.104 4.366 4.470 -0.000 0.000 0.223 263 S C 0.433 174.999 174.600 -0.057 0.000 1.032 263 S CA 1.544 59.624 58.200 -0.201 0.000 1.005 263 S CB -0.143 62.911 63.200 -0.243 0.000 0.867 263 S HN 0.766 nan 8.310 nan 0.000 0.449 264 D N -0.171 120.211 120.400 -0.029 0.000 2.446 264 D HA 0.473 5.113 4.640 -0.000 0.000 0.251 264 D C 0.475 176.813 176.300 0.063 0.000 1.137 264 D CA -0.209 53.816 54.000 0.042 0.000 0.890 264 D CB 0.815 41.659 40.800 0.072 0.000 1.071 264 D HN 0.211 nan 8.370 nan 0.000 0.528 265 G N 2.370 111.207 108.800 0.061 0.000 2.985 265 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.209 265 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.209 265 G C 0.373 175.377 174.900 0.173 0.000 1.165 265 G CA -0.276 44.870 45.100 0.076 0.000 0.776 265 G HN 0.430 nan 8.290 nan 0.000 0.541 266 F N 3.726 123.671 119.950 -0.008 0.000 2.661 266 F HA 0.447 4.974 4.527 -0.000 0.000 0.356 266 F C 0.569 176.297 175.800 -0.120 0.000 1.244 266 F CA -1.535 56.426 58.000 -0.065 0.000 1.290 266 F CB -0.647 38.299 39.000 -0.091 0.000 1.677 266 F HN 0.088 nan 8.300 nan 0.000 0.649 267 S N 1.188 117.030 115.700 0.237 0.000 2.570 267 S HA 0.281 4.751 4.470 -0.000 0.000 0.270 267 S C 0.646 175.352 174.600 0.176 0.000 1.149 267 S CA -0.800 57.458 58.200 0.096 0.000 0.837 267 S CB 1.539 64.859 63.200 0.200 0.000 1.124 267 S HN 0.439 nan 8.310 nan 0.000 0.465 268 E N 0.417 120.602 120.200 -0.025 0.000 2.204 268 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 268 E C 0.737 177.313 176.600 -0.040 0.000 0.990 268 E CA 1.308 57.697 56.400 -0.019 0.000 0.821 268 E CB -0.130 29.419 29.700 -0.252 0.000 0.750 268 E HN 0.825 nan 8.360 nan 0.000 0.477 269 W N 1.091 122.443 121.300 0.087 0.000 2.338 269 W HA -0.185 4.475 4.660 -0.000 0.000 0.304 269 W C 2.534 179.057 176.519 0.008 0.000 1.212 269 W CA 0.740 58.119 57.345 0.056 0.000 1.264 269 W CB -0.109 29.382 29.460 0.053 0.000 1.142 269 W HN 0.139 nan 8.180 nan 0.000 0.512 270 Q N 0.532 120.475 119.800 0.238 0.000 2.123 270 Q HA -0.186 4.153 4.340 -0.000 0.000 0.199 270 Q C 2.119 178.128 176.000 0.015 0.000 0.966 270 Q CA 1.234 57.090 55.803 0.089 0.000 0.845 270 Q CB -0.494 28.296 28.738 0.086 0.000 0.907 270 Q HN 0.385 nan 8.270 nan 0.000 0.439 271 K N 1.156 121.594 120.400 0.062 0.000 2.057 271 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 271 K C 2.007 178.583 176.600 -0.040 0.000 1.049 271 K CA 0.951 57.212 56.287 -0.043 0.000 0.931 271 K CB -0.061 32.411 32.500 -0.046 0.000 0.714 271 K HN 0.116 nan 8.250 nan 0.000 0.440 272 I N 0.679 121.251 120.570 0.004 0.000 2.226 272 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 272 I C 2.147 178.204 176.117 -0.101 0.000 1.100 272 I CA 1.404 62.718 61.300 0.024 0.000 1.374 272 I CB -0.409 37.663 38.000 0.121 0.000 1.057 272 I HN 0.245 nan 8.210 nan 0.000 0.413 273 T N 1.281 115.657 114.554 -0.298 0.000 2.708 273 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 273 T C 1.914 176.428 174.700 -0.309 0.000 1.037 273 T CA 1.470 63.128 62.100 -0.736 0.000 1.146 273 T CB -0.290 68.204 68.868 -0.623 0.000 0.865 273 T HN 0.239 nan 8.240 nan 0.000 0.435 274 I N 1.157 121.630 120.570 -0.161 0.000 2.226 274 I HA -0.093 4.077 4.170 -0.000 0.000 0.245 274 I C 2.913 179.018 176.117 -0.020 0.000 1.100 274 I CA 1.247 62.497 61.300 -0.083 0.000 1.374 274 I CB -0.782 37.151 38.000 -0.111 0.000 1.057 274 I HN 0.311 nan 8.210 nan 0.000 0.413 275 G N 0.075 108.867 108.800 -0.014 0.000 2.422 275 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 275 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 275 G C 1.435 176.391 174.900 0.094 0.000 1.146 275 G CA 0.459 45.574 45.100 0.025 0.000 0.769 275 G HN 0.504 nan 8.290 nan 0.000 0.547 276 W N 1.170 122.453 121.300 -0.029 0.000 2.358 276 W HA 0.013 4.673 4.660 0.000 0.000 0.303 276 W C 2.370 178.952 176.519 0.105 0.000 1.208 276 W CA 1.271 58.660 57.345 0.072 0.000 1.274 276 W CB -0.158 29.415 29.460 0.189 0.000 1.138 276 W HN 0.165 nan 8.180 nan 0.000 0.515 277 I N 0.647 121.404 120.570 0.310 0.000 2.163 277 I HA -0.358 3.812 4.170 -0.000 0.000 0.243 277 I C 2.619 178.789 176.117 0.090 0.000 1.085 277 I CA 1.280 62.728 61.300 0.247 0.000 1.347 277 I CB -0.651 37.482 38.000 0.223 0.000 1.044 277 I HN -0.075 nan 8.210 nan 0.000 0.408 278 R N 0.725 121.244 120.500 0.032 0.000 2.096 278 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 278 R C 2.037 178.297 176.300 -0.068 0.000 1.127 278 R CA 1.209 57.308 56.100 -0.001 0.000 0.968 278 R CB -0.621 29.673 30.300 -0.011 0.000 0.861 278 R HN 0.514 nan 8.270 nan 0.000 0.440 279 E N 0.375 120.497 120.200 -0.131 0.000 2.051 279 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 279 E C 1.761 178.172 176.600 -0.315 0.000 0.991 279 E CA 1.053 57.333 56.400 -0.199 0.000 0.799 279 E CB 0.189 29.763 29.700 -0.211 0.000 0.748 279 E HN 0.121 nan 8.360 nan 0.000 0.449 280 K N -0.451 119.641 120.400 -0.514 0.000 2.211 280 K HA -0.033 4.287 4.320 -0.000 0.000 0.201 280 K C 1.324 177.506 176.600 -0.697 0.000 1.052 280 K CA 0.983 56.835 56.287 -0.725 0.000 0.973 280 K CB 0.136 31.905 32.500 -1.219 0.000 0.766 280 K HN 0.269 nan 8.250 nan 0.000 0.466 281 Y N -0.402 119.781 120.300 -0.194 0.000 2.527 281 Y HA 0.236 4.786 4.550 -0.000 0.000 0.247 281 Y C 1.353 177.215 175.900 -0.063 0.000 1.138 281 Y CA 0.025 58.066 58.100 -0.099 0.000 1.228 281 Y CB 0.590 39.015 38.460 -0.059 0.000 1.252 281 Y HN 0.188 nan 8.280 nan 0.000 0.531 282 G N 1.103 109.933 108.800 0.049 0.000 2.574 282 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.286 282 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.286 282 G C 0.323 175.260 174.900 0.061 0.000 1.212 282 G CA 0.667 45.786 45.100 0.033 0.000 0.979 282 G HN 0.274 nan 8.290 nan 0.000 0.557 283 D N 0.827 121.259 120.400 0.054 0.000 2.328 283 D HA 0.141 4.781 4.640 -0.000 0.000 0.226 283 D C 2.205 178.544 176.300 0.064 0.000 1.066 283 D CA 0.463 54.497 54.000 0.057 0.000 0.861 283 D CB 0.176 41.009 40.800 0.055 0.000 0.912 283 D HN 0.536 nan 8.370 nan 0.000 0.521 284 K N -0.123 120.324 120.400 0.079 0.000 2.148 284 K HA 0.020 4.340 4.320 -0.000 0.000 0.204 284 K C 0.567 177.191 176.600 0.040 0.000 1.050 284 K CA 0.562 56.893 56.287 0.073 0.000 0.942 284 K CB 0.609 33.174 32.500 0.109 0.000 0.724 284 K HN -0.041 nan 8.250 nan 0.000 0.446 285 V N 2.873 122.799 119.914 0.021 0.000 2.398 285 V HA 0.136 4.256 4.120 -0.000 0.000 0.286 285 V C -0.285 175.806 176.094 -0.005 0.000 1.026 285 V CA -0.879 61.383 62.300 -0.064 0.000 0.868 285 V CB 1.523 33.189 31.823 -0.261 0.000 0.982 285 V HN 0.051 nan 8.190 nan 0.000 0.443 286 K N 3.673 124.084 120.400 0.018 0.000 2.183 286 K HA 0.624 4.944 4.320 -0.000 0.000 0.274 286 K C -0.773 175.863 176.600 0.060 0.000 1.009 286 K CA -0.429 55.898 56.287 0.066 0.000 0.888 286 K CB 2.103 34.676 32.500 0.121 0.000 1.078 286 K HN 0.432 nan 8.250 nan 0.000 0.459 287 V N 1.744 121.664 119.914 0.010 0.000 2.525 287 V HA 0.613 4.733 4.120 -0.000 0.000 0.299 287 V C -0.145 175.773 176.094 -0.294 0.000 1.034 287 V CA -0.519 61.739 62.300 -0.070 0.000 0.863 287 V CB 1.728 33.509 31.823 -0.069 0.000 0.999 287 V HN 0.842 nan 8.190 nan 0.000 0.423 288 G N 4.436 112.881 108.800 -0.591 0.000 2.504 288 G HA2 0.841 4.801 3.960 -0.000 0.000 0.288 288 G HA3 0.841 4.801 3.960 -0.000 0.000 0.288 288 G C -0.321 174.131 174.900 -0.746 0.000 1.182 288 G CA 0.103 44.283 45.100 -1.534 0.000 0.894 288 G HN 1.617 nan 8.290 nan 0.000 0.521 289 A N -1.128 121.316 122.820 -0.625 0.000 2.588 289 A HA 1.001 5.321 4.320 -0.000 0.000 0.290 289 A C 0.514 177.970 177.584 -0.213 0.000 1.136 289 A CA 0.417 52.261 52.037 -0.321 0.000 0.681 289 A CB 0.906 19.754 19.000 -0.254 0.000 1.282 289 A HN 2.645 nan 8.150 nan 0.000 0.421 290 G N 0.117 108.837 108.800 -0.134 0.000 2.520 290 G HA2 0.185 4.145 3.960 -0.000 0.000 0.248 290 G HA3 0.185 4.145 3.960 -0.000 0.000 0.248 290 G C -0.081 174.786 174.900 -0.055 0.000 1.161 290 G CA 0.807 45.859 45.100 -0.080 0.000 0.946 290 G HN 2.397 nan 8.290 nan 0.000 0.565 291 N N -1.238 117.436 118.700 -0.044 0.000 4.414 291 N HA 0.116 4.856 4.740 -0.000 0.000 0.281 291 N C -0.631 174.873 175.510 -0.009 0.000 0.876 291 N CA 0.848 53.881 53.050 -0.027 0.000 0.740 291 N CB -1.054 37.414 38.487 -0.032 0.000 1.526 291 N HN 1.600 nan 8.380 nan 0.000 0.617 292 I N -2.220 118.338 120.570 -0.020 0.000 3.108 292 I HA 0.845 5.015 4.170 -0.000 0.000 0.312 292 I C 0.953 177.061 176.117 -0.016 0.000 1.095 292 I CA -0.784 60.505 61.300 -0.019 0.000 1.000 292 I CB 1.700 39.640 38.000 -0.100 0.000 1.229 292 I HN 0.038 nan 8.210 nan 0.000 0.454 293 V N -1.816 118.093 119.914 -0.008 0.000 3.337 293 V HA 0.511 4.631 4.120 -0.000 0.000 0.307 293 V C -0.777 175.300 176.094 -0.028 0.000 1.505 293 V CA 0.273 62.557 62.300 -0.027 0.000 1.072 293 V CB -0.806 30.997 31.823 -0.034 0.000 0.929 293 V HN 0.992 nan 8.190 nan 0.000 0.455 294 D N -0.929 119.467 120.400 -0.008 0.000 2.626 294 D HA 0.462 5.102 4.640 -0.000 0.000 0.278 294 D C 1.253 177.560 176.300 0.012 0.000 1.211 294 D CA 0.150 54.156 54.000 0.010 0.000 0.903 294 D CB 1.186 42.026 40.800 0.066 0.000 1.408 294 D HN -0.001 nan 8.370 nan 0.000 0.454 295 G N -0.240 108.578 108.800 0.029 0.000 2.442 295 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 295 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 295 G C 1.029 175.968 174.900 0.066 0.000 1.141 295 G CA 0.941 46.067 45.100 0.043 0.000 0.763 295 G HN 0.621 nan 8.290 nan 0.000 0.554 296 E N 0.069 120.302 120.200 0.055 0.000 2.058 296 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 296 E C 2.800 179.216 176.600 -0.306 0.000 0.997 296 E CA 0.733 57.156 56.400 0.039 0.000 0.801 296 E CB -0.368 29.463 29.700 0.219 0.000 0.746 296 E HN 0.395 nan 8.360 nan 0.000 0.450 297 G N 0.894 109.358 108.800 -0.560 0.000 2.421 297 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 297 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 297 G C 1.385 175.963 174.900 -0.537 0.000 1.171 297 G CA 0.611 45.024 45.100 -1.144 0.000 0.775 297 G HN 0.250 nan 8.290 nan 0.000 0.543 298 F N 1.857 121.594 119.950 -0.356 0.000 2.069 298 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 298 F C 2.733 178.352 175.800 -0.301 0.000 1.113 298 F CA 2.086 59.917 58.000 -0.282 0.000 1.214 298 F CB -0.165 38.700 39.000 -0.225 0.000 0.978 298 F HN 0.123 nan 8.300 nan 0.000 0.474 299 R N -0.453 119.984 120.500 -0.106 0.000 2.103 299 R HA -0.272 4.068 4.340 -0.000 0.000 0.242 299 R C 2.204 178.363 176.300 -0.235 0.000 1.142 299 R CA 2.218 58.228 56.100 -0.150 0.000 0.960 299 R CB -1.573 28.775 30.300 0.080 0.000 0.858 299 R HN 0.534 nan 8.270 nan 0.000 0.439 300 Y N 0.336 120.444 120.300 -0.320 0.000 2.145 300 Y HA -0.130 4.420 4.550 0.000 0.000 0.286 300 Y C 1.743 177.480 175.900 -0.273 0.000 1.145 300 Y CA 2.024 59.988 58.100 -0.226 0.000 1.148 300 Y CB -0.162 38.180 38.460 -0.196 0.000 0.981 300 Y HN 0.071 nan 8.280 nan 0.000 0.507 301 L N -0.706 120.312 121.223 -0.340 0.000 2.217 301 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 301 L C 2.692 179.252 176.870 -0.517 0.000 1.107 301 L CA 0.810 55.411 54.840 -0.398 0.000 0.783 301 L CB -0.858 41.005 42.059 -0.328 0.000 0.919 301 L HN 0.306 nan 8.230 nan 0.000 0.442 302 A N 0.083 122.460 122.820 -0.740 0.000 1.873 302 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 302 A C 1.910 179.242 177.584 -0.421 0.000 1.186 302 A CA 1.818 53.368 52.037 -0.810 0.000 0.616 302 A CB -0.445 17.645 19.000 -1.516 0.000 0.823 302 A HN 0.309 nan 8.150 nan 0.000 0.442 303 D N 0.090 120.290 120.400 -0.333 0.000 2.219 303 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 303 D C 2.036 178.204 176.300 -0.220 0.000 0.970 303 D CA 1.275 55.179 54.000 -0.161 0.000 0.851 303 D CB -0.303 40.421 40.800 -0.127 0.000 0.943 303 D HN 0.437 nan 8.370 nan 0.000 0.488 304 A N -0.172 122.442 122.820 -0.343 0.000 2.066 304 A HA 0.263 4.583 4.320 -0.000 0.000 0.218 304 A C 1.846 179.310 177.584 -0.200 0.000 1.157 304 A CA 1.594 53.443 52.037 -0.313 0.000 0.670 304 A CB -0.148 18.612 19.000 -0.401 0.000 0.804 304 A HN 0.301 nan 8.150 nan 0.000 0.453 305 G N -2.587 106.100 108.800 -0.188 0.000 2.154 305 G HA2 0.200 4.160 3.960 -0.000 0.000 0.186 305 G HA3 0.200 4.160 3.960 -0.000 0.000 0.186 305 G C 0.349 175.171 174.900 -0.131 0.000 1.000 305 G CA 0.126 45.153 45.100 -0.122 0.000 0.664 305 G HN 1.506 nan 8.290 nan 0.000 0.513 306 A N 0.214 122.914 122.820 -0.200 0.000 2.531 306 A HA 0.484 4.804 4.320 -0.000 0.000 0.236 306 A C 1.188 178.687 177.584 -0.141 0.000 1.062 306 A CA 0.959 52.870 52.037 -0.211 0.000 0.760 306 A CB 0.271 19.096 19.000 -0.292 0.000 0.995 306 A HN 0.256 nan 8.150 nan 0.000 0.501 307 D N 0.092 120.432 120.400 -0.099 0.000 2.289 307 D HA 0.153 4.793 4.640 -0.000 0.000 0.207 307 D C -0.148 176.280 176.300 0.214 0.000 0.966 307 D CA 1.405 55.443 54.000 0.064 0.000 0.868 307 D CB 0.051 40.931 40.800 0.134 0.000 0.943 307 D HN 0.578 nan 8.370 nan 0.000 0.514 308 F N -0.703 119.279 119.950 0.053 0.000 2.678 308 F HA 0.518 5.045 4.527 -0.000 0.000 0.308 308 F C -1.916 173.883 175.800 -0.001 0.000 1.118 308 F CA -1.394 56.658 58.000 0.088 0.000 0.959 308 F CB 0.821 39.989 39.000 0.281 0.000 1.305 308 F HN -0.376 nan 8.300 nan 0.000 0.443 309 I N 2.676 123.376 120.570 0.216 0.000 2.436 309 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 309 I C -0.711 175.473 176.117 0.112 0.000 1.010 309 I CA -0.894 60.429 61.300 0.039 0.000 1.098 309 I CB 2.168 40.138 38.000 -0.050 0.000 1.266 309 I HN 0.650 nan 8.210 nan 0.000 0.434 310 K N 6.254 126.690 120.400 0.059 0.000 2.234 310 K HA 0.609 4.929 4.320 -0.000 0.000 0.282 310 K C -0.995 175.596 176.600 -0.015 0.000 1.039 310 K CA -0.257 56.049 56.287 0.032 0.000 0.928 310 K CB 0.941 33.468 32.500 0.044 0.000 1.039 310 K HN 0.465 nan 8.250 nan 0.000 0.470 311 I N 2.839 123.388 120.570 -0.035 0.000 2.412 311 I HA 0.549 4.719 4.170 -0.000 0.000 0.296 311 I C 0.010 176.108 176.117 -0.032 0.000 0.987 311 I CA -0.433 60.845 61.300 -0.036 0.000 1.180 311 I CB 1.981 39.949 38.000 -0.053 0.000 1.340 311 I HN 0.798 nan 8.210 nan 0.000 0.455 312 G N 6.321 115.103 108.800 -0.031 0.000 2.957 312 G HA2 0.102 4.062 3.960 -0.000 0.000 0.636 312 G HA3 0.102 4.062 3.960 -0.000 0.000 0.636 312 G C -1.292 173.600 174.900 -0.013 0.000 1.401 312 G CA -0.972 44.111 45.100 -0.028 0.000 0.941 312 G HN 0.503 nan 8.290 nan 0.000 0.610 313 I N 2.093 122.655 120.570 -0.013 0.000 2.500 313 I HA 0.556 4.726 4.170 -0.000 0.000 0.286 313 I C 1.126 177.250 176.117 0.012 0.000 1.063 313 I CA 0.275 61.581 61.300 0.009 0.000 1.062 313 I CB 1.723 39.734 38.000 0.018 0.000 1.223 313 I HN 1.942 nan 8.210 nan 0.000 0.435 314 G N 3.938 112.758 108.800 0.034 0.000 2.199 314 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 314 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 314 G C 0.988 175.900 174.900 0.020 0.000 0.982 314 G CA 0.323 45.444 45.100 0.035 0.000 0.632 314 G HN 0.867 nan 8.290 nan 0.000 0.529 315 G N 0.692 109.497 108.800 0.008 0.000 2.650 315 G HA2 0.440 4.400 3.960 -0.000 0.000 0.214 315 G HA3 0.440 4.400 3.960 -0.000 0.000 0.214 315 G C 1.133 176.055 174.900 0.038 0.000 1.136 315 G CA 1.006 46.108 45.100 0.003 0.000 0.789 315 G HN 1.428 nan 8.290 nan 0.000 0.536 316 G N 0.688 109.521 108.800 0.054 0.000 2.414 316 G HA2 0.285 4.245 3.960 -0.000 0.000 0.236 316 G HA3 0.285 4.245 3.960 -0.000 0.000 0.236 316 G C 1.335 176.284 174.900 0.082 0.000 1.293 316 G CA 0.574 45.721 45.100 0.079 0.000 0.869 316 G HN 0.444 nan 8.290 nan 0.000 0.556 317 S N 1.653 117.421 115.700 0.113 0.000 2.383 317 S HA -0.240 4.230 4.470 -0.000 0.000 0.229 317 S C 1.781 176.440 174.600 0.099 0.000 1.030 317 S CA 1.650 59.919 58.200 0.115 0.000 1.002 317 S CB -0.301 62.995 63.200 0.159 0.000 0.829 317 S HN 0.881 nan 8.310 nan 0.000 0.467 318 I N -0.623 119.994 120.570 0.077 0.000 3.904 318 I HA 0.453 4.623 4.170 -0.000 0.000 0.333 318 I C 0.476 176.590 176.117 -0.005 0.000 1.361 318 I CA -1.748 59.544 61.300 -0.013 0.000 1.116 318 I CB -0.889 36.988 38.000 -0.204 0.000 1.028 318 I HN 0.309 nan 8.210 nan 0.000 0.398 319 C N 2.690 122.009 119.300 0.031 0.000 2.369 319 C HA 0.659 5.119 4.460 -0.000 0.000 0.358 319 C C 1.279 176.294 174.990 0.041 0.000 1.274 319 C CA -0.735 58.311 59.018 0.046 0.000 1.935 319 C CB -0.181 27.600 27.740 0.069 0.000 2.431 319 C HN 0.614 nan 8.230 nan 0.000 0.545 320 I N 2.934 123.527 120.570 0.039 0.000 3.817 320 I HA 0.226 4.396 4.170 -0.000 0.000 0.325 320 I C 1.173 177.316 176.117 0.044 0.000 1.550 320 I CA -0.084 61.235 61.300 0.032 0.000 1.100 320 I CB -0.336 37.675 38.000 0.018 0.000 1.216 320 I HN 0.525 nan 8.210 nan 0.000 0.481 321 T N 1.400 115.996 114.554 0.070 0.000 2.720 321 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 321 T C 1.921 176.661 174.700 0.067 0.000 1.037 321 T CA 1.842 64.001 62.100 0.099 0.000 1.144 321 T CB -0.232 68.724 68.868 0.147 0.000 0.864 321 T HN 0.469 nan 8.240 nan 0.000 0.444 322 R N 0.780 121.307 120.500 0.046 0.000 2.152 322 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 322 R C 2.242 178.549 176.300 0.011 0.000 1.117 322 R CA 1.130 57.244 56.100 0.024 0.000 0.981 322 R CB -0.107 30.200 30.300 0.012 0.000 0.870 322 R HN 0.550 nan 8.270 nan 0.000 0.451 323 E N -0.455 119.751 120.200 0.009 0.000 2.340 323 E HA -0.034 4.316 4.350 -0.000 0.000 0.194 323 E C 1.850 178.434 176.600 -0.026 0.000 0.996 323 E CA 0.220 56.616 56.400 -0.007 0.000 0.869 323 E CB 0.395 30.093 29.700 -0.004 0.000 0.835 323 E HN 0.227 nan 8.360 nan 0.000 0.493 324 Q N 0.263 120.051 119.800 -0.021 0.000 2.226 324 Q HA 0.055 4.395 4.340 -0.000 0.000 0.199 324 Q C 1.407 177.344 176.000 -0.104 0.000 0.945 324 Q CA 0.956 56.713 55.803 -0.076 0.000 0.861 324 Q CB 0.397 29.118 28.738 -0.029 0.000 0.953 324 Q HN 0.101 nan 8.270 nan 0.000 0.490 325 K N -1.343 119.048 120.400 -0.014 0.000 2.391 325 K HA 0.210 4.530 4.320 -0.000 0.000 0.197 325 K C 0.730 177.335 176.600 0.009 0.000 1.087 325 K CA 0.535 56.826 56.287 0.006 0.000 1.012 325 K CB 1.172 33.735 32.500 0.105 0.000 0.925 325 K HN 0.241 nan 8.250 nan 0.000 0.547 326 G N 2.797 111.602 108.800 0.008 0.000 2.147 326 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 326 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 326 G C 0.084 174.992 174.900 0.013 0.000 1.005 326 G CA 0.549 45.652 45.100 0.005 0.000 0.713 326 G HN 0.413 nan 8.290 nan 0.000 0.515 327 I N -2.772 117.815 120.570 0.028 0.000 2.648 327 I HA 0.966 5.136 4.170 -0.000 0.000 0.304 327 I C 0.632 176.761 176.117 0.021 0.000 1.009 327 I CA -0.564 60.752 61.300 0.028 0.000 1.114 327 I CB 2.278 40.307 38.000 0.049 0.000 1.293 327 I HN 1.248 nan 8.210 nan 0.000 0.449 328 G N 3.348 112.150 108.800 0.004 0.000 2.346 328 G HA2 0.306 4.265 3.960 -0.000 0.000 0.294 328 G HA3 0.306 4.265 3.960 -0.000 0.000 0.294 328 G C -1.710 173.161 174.900 -0.048 0.000 1.294 328 G CA -0.978 44.115 45.100 -0.012 0.000 0.962 328 G HN 0.978 nan 8.290 nan 0.000 0.508 329 R N -0.999 119.460 120.500 -0.067 0.000 2.664 329 R HA 0.548 4.888 4.340 -0.000 0.000 0.260 329 R C 0.330 176.559 176.300 -0.117 0.000 1.062 329 R CA -0.170 55.865 56.100 -0.107 0.000 0.902 329 R CB 1.205 31.431 30.300 -0.124 0.000 1.258 329 R HN 1.742 nan 8.270 nan 0.000 0.465 330 G N 1.872 110.591 108.800 -0.135 0.000 2.265 330 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.240 330 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.240 330 G C 0.535 175.311 174.900 -0.206 0.000 1.270 330 G CA 0.011 45.019 45.100 -0.153 0.000 0.901 330 G HN 0.718 nan 8.290 nan 0.000 0.507 331 Q N 2.721 122.338 119.800 -0.304 0.000 2.112 331 Q HA -0.158 4.182 4.340 -0.000 0.000 0.206 331 Q C 2.714 178.427 176.000 -0.477 0.000 0.987 331 Q CA 2.683 58.245 55.803 -0.402 0.000 0.858 331 Q CB -0.378 28.027 28.738 -0.555 0.000 0.905 331 Q HN 0.708 nan 8.270 nan 0.000 0.420 332 A N -0.928 121.508 122.820 -0.639 0.000 1.877 332 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 332 A C 2.331 179.795 177.584 -0.200 0.000 1.186 332 A CA 2.032 53.798 52.037 -0.452 0.000 0.620 332 A CB -1.143 17.606 19.000 -0.418 0.000 0.822 332 A HN 0.494 nan 8.150 nan 0.000 0.443 333 T N 0.318 114.815 114.554 -0.095 0.000 2.759 333 T HA -0.039 4.311 4.350 -0.000 0.000 0.269 333 T C 2.178 176.828 174.700 -0.084 0.000 1.042 333 T CA 1.576 63.654 62.100 -0.036 0.000 1.140 333 T CB -0.438 68.414 68.868 -0.027 0.000 0.864 333 T HN 0.605 nan 8.240 nan 0.000 0.455 334 A N 0.947 123.696 122.820 -0.118 0.000 1.877 334 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 334 A C 2.591 180.118 177.584 -0.095 0.000 1.186 334 A CA 1.417 53.392 52.037 -0.103 0.000 0.620 334 A CB -1.017 17.920 19.000 -0.105 0.000 0.822 334 A HN 0.353 nan 8.150 nan 0.000 0.443 335 V N 0.342 120.193 119.914 -0.105 0.000 2.295 335 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 335 V C 2.443 178.480 176.094 -0.095 0.000 1.049 335 V CA 2.111 64.358 62.300 -0.089 0.000 1.024 335 V CB -0.753 31.038 31.823 -0.055 0.000 0.648 335 V HN 0.575 nan 8.190 nan 0.000 0.447 336 I N 0.335 120.851 120.570 -0.089 0.000 2.208 336 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 336 I C 2.367 178.444 176.117 -0.067 0.000 1.097 336 I CA 2.080 63.337 61.300 -0.071 0.000 1.363 336 I CB -0.454 37.517 38.000 -0.049 0.000 1.051 336 I HN 0.375 nan 8.210 nan 0.000 0.413 337 D N 0.604 120.967 120.400 -0.062 0.000 2.097 337 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 337 D C 2.196 178.435 176.300 -0.101 0.000 0.984 337 D CA 1.129 55.097 54.000 -0.053 0.000 0.826 337 D CB 0.062 40.843 40.800 -0.033 0.000 0.973 337 D HN 0.054 nan 8.370 nan 0.000 0.460 338 V N -0.039 119.798 119.914 -0.128 0.000 2.343 338 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 338 V C 2.657 178.528 176.094 -0.372 0.000 1.051 338 V CA 1.206 63.376 62.300 -0.217 0.000 1.036 338 V CB -0.385 31.350 31.823 -0.147 0.000 0.654 338 V HN 0.130 nan 8.190 nan 0.000 0.451 339 V N 0.319 120.079 119.914 -0.257 0.000 2.343 339 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 339 V C 2.707 178.663 176.094 -0.230 0.000 1.051 339 V CA 2.008 64.156 62.300 -0.253 0.000 1.036 339 V CB -1.104 30.633 31.823 -0.143 0.000 0.654 339 V HN 0.569 nan 8.190 nan 0.000 0.451 340 A N -0.101 122.623 122.820 -0.160 0.000 1.883 340 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 340 A C 2.203 179.708 177.584 -0.131 0.000 1.186 340 A CA 2.179 54.155 52.037 -0.101 0.000 0.624 340 A CB -0.510 18.459 19.000 -0.053 0.000 0.822 340 A HN 0.559 nan 8.150 nan 0.000 0.444 341 E N -0.286 119.787 120.200 -0.211 0.000 2.106 341 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 341 E C 2.212 178.590 176.600 -0.369 0.000 0.984 341 E CA 1.124 57.396 56.400 -0.213 0.000 0.806 341 E CB -0.221 29.360 29.700 -0.197 0.000 0.750 341 E HN 0.412 nan 8.360 nan 0.000 0.458 342 R N 0.572 120.597 120.500 -0.791 0.000 2.081 342 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 342 R C 1.313 177.510 176.300 -0.171 0.000 1.131 342 R CA 1.562 57.169 56.100 -0.823 0.000 0.960 342 R CB -0.538 29.218 30.300 -0.907 0.000 0.856 342 R HN 0.233 nan 8.270 nan 0.000 0.436 343 N N 0.973 119.609 118.700 -0.107 0.000 2.270 343 N HA -0.098 4.642 4.740 -0.000 0.000 0.181 343 N C 1.594 177.197 175.510 0.156 0.000 1.016 343 N CA 1.077 54.176 53.050 0.082 0.000 0.870 343 N CB -0.075 38.447 38.487 0.058 0.000 0.979 343 N HN 0.322 nan 8.380 nan 0.000 0.431 344 K N -0.212 120.242 120.400 0.091 0.000 2.062 344 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 344 K C 1.855 178.544 176.600 0.147 0.000 1.051 344 K CA 0.709 57.056 56.287 0.100 0.000 0.941 344 K CB -0.246 32.300 32.500 0.076 0.000 0.719 344 K HN 0.133 nan 8.250 nan 0.000 0.440 345 Y N 0.672 121.022 120.300 0.083 0.000 2.181 345 Y HA -0.277 4.273 4.550 0.000 0.000 0.288 345 Y C 2.052 178.042 175.900 0.150 0.000 1.146 345 Y CA 1.377 59.560 58.100 0.139 0.000 1.164 345 Y CB -0.234 38.395 38.460 0.281 0.000 0.982 345 Y HN 0.025 nan 8.280 nan 0.000 0.515 346 F N 1.192 121.220 119.950 0.129 0.000 2.102 346 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 346 F C 2.125 177.925 175.800 0.001 0.000 1.105 346 F CA 2.193 60.233 58.000 0.066 0.000 1.239 346 F CB -0.618 38.455 39.000 0.123 0.000 0.991 346 F HN 0.110 nan 8.300 nan 0.000 0.474 347 E N -0.175 119.966 120.200 -0.098 0.000 2.150 347 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 347 E C 2.050 178.522 176.600 -0.212 0.000 0.985 347 E CA 1.466 57.736 56.400 -0.217 0.000 0.814 347 E CB -0.164 29.505 29.700 -0.052 0.000 0.752 347 E HN 0.607 nan 8.360 nan 0.000 0.466 348 E N -0.345 119.751 120.200 -0.173 0.000 2.076 348 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 348 E C 2.095 178.545 176.600 -0.250 0.000 0.979 348 E CA 1.633 57.921 56.400 -0.187 0.000 0.807 348 E CB 0.121 29.717 29.700 -0.173 0.000 0.761 348 E HN 0.259 nan 8.360 nan 0.000 0.454 349 T N -3.800 110.545 114.554 -0.348 0.000 2.990 349 T HA 0.286 4.636 4.350 -0.000 0.000 0.250 349 T C 1.568 176.136 174.700 -0.219 0.000 1.041 349 T CA 0.401 62.311 62.100 -0.317 0.000 1.010 349 T CB 0.853 69.425 68.868 -0.493 0.000 1.003 349 T HN 0.270 nan 8.240 nan 0.000 0.499 350 G N 1.602 110.226 108.800 -0.293 0.000 2.162 350 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.260 350 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.260 350 G C -0.019 174.888 174.900 0.012 0.000 0.976 350 G CA 0.243 45.167 45.100 -0.293 0.000 0.655 350 G HN 0.668 nan 8.290 nan 0.000 0.533 351 I N 0.318 120.966 120.570 0.131 0.000 2.339 351 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 351 I C -0.108 176.279 176.117 0.451 0.000 0.994 351 I CA -1.214 60.243 61.300 0.262 0.000 1.191 351 I CB 1.274 39.390 38.000 0.193 0.000 1.343 351 I HN 0.121 nan 8.210 nan 0.000 0.458 352 Y N 7.792 128.097 120.300 0.008 0.000 2.367 352 Y HA 0.530 5.080 4.550 -0.000 0.000 0.342 352 Y C -0.383 175.356 175.900 -0.268 0.000 0.979 352 Y CA -0.454 57.434 58.100 -0.353 0.000 1.161 352 Y CB 0.738 38.521 38.460 -1.128 0.000 1.155 352 Y HN 0.378 nan 8.280 nan 0.000 0.503 353 I N 9.842 130.178 120.570 -0.391 0.000 2.328 353 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 353 I C -2.344 173.628 176.117 -0.241 0.000 1.012 353 I CA -2.270 58.941 61.300 -0.148 0.000 1.195 353 I CB 1.266 39.276 38.000 0.016 0.000 1.350 353 I HN 0.495 nan 8.210 nan 0.000 0.464 354 P HA 0.058 nan 4.420 nan 0.000 0.268 354 P C -0.735 176.622 177.300 0.094 0.000 1.205 354 P CA -0.102 63.098 63.100 0.168 0.000 0.771 354 P CB 0.766 32.750 31.700 0.473 0.000 0.858 355 V N 0.635 120.504 119.914 -0.075 0.000 2.769 355 V HA 0.654 4.774 4.120 -0.000 0.000 0.312 355 V C -0.740 175.057 176.094 -0.495 0.000 1.061 355 V CA -0.972 61.236 62.300 -0.153 0.000 0.931 355 V CB 1.762 33.522 31.823 -0.106 0.000 1.010 355 V HN 0.699 nan 8.190 nan 0.000 0.433 356 C N 3.275 122.262 119.300 -0.521 0.000 2.345 356 C HA 0.730 5.190 4.460 -0.000 0.000 0.323 356 C C 0.551 175.369 174.990 -0.286 0.000 1.276 356 C CA 0.066 58.650 59.018 -0.722 0.000 1.543 356 C CB 0.730 27.965 27.740 -0.842 0.000 2.211 356 C HN 1.210 nan 8.230 nan 0.000 0.493 357 S N 3.892 119.469 115.700 -0.205 0.000 2.400 357 S HA 0.287 4.757 4.470 -0.000 0.000 0.295 357 S C -0.535 174.054 174.600 -0.018 0.000 1.113 357 S CA -0.032 58.133 58.200 -0.058 0.000 1.064 357 S CB -0.140 63.072 63.200 0.021 0.000 0.990 357 S HN 0.874 nan 8.310 nan 0.000 0.502 358 D N 3.851 124.250 120.400 -0.003 0.000 2.392 358 D HA 0.612 5.252 4.640 -0.000 0.000 0.228 358 D C 0.287 176.617 176.300 0.049 0.000 1.074 358 D CA 0.827 54.842 54.000 0.024 0.000 0.838 358 D CB 0.684 41.489 40.800 0.009 0.000 1.067 358 D HN 0.903 nan 8.370 nan 0.000 0.511 359 G N 1.878 110.723 108.800 0.074 0.000 2.690 359 G HA2 0.404 4.364 3.960 -0.000 0.000 0.686 359 G HA3 0.404 4.364 3.960 -0.000 0.000 0.686 359 G C 0.720 175.695 174.900 0.125 0.000 1.277 359 G CA 0.009 45.161 45.100 0.086 0.000 0.799 359 G HN 1.462 nan 8.290 nan 0.000 0.613 360 G N -1.019 107.850 108.800 0.116 0.000 2.176 360 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.253 360 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.253 360 G C 0.586 175.628 174.900 0.236 0.000 0.979 360 G CA 0.608 45.802 45.100 0.157 0.000 0.641 360 G HN 1.661 nan 8.290 nan 0.000 0.530 361 I N 1.806 122.455 120.570 0.131 0.000 2.505 361 I HA 0.206 4.376 4.170 -0.000 0.000 0.287 361 I C 1.649 177.749 176.117 -0.028 0.000 1.104 361 I CA 0.301 61.612 61.300 0.019 0.000 1.387 361 I CB 0.939 38.852 38.000 -0.144 0.000 1.404 361 I HN -0.031 nan 8.210 nan 0.000 0.528 362 V N 7.184 127.081 119.914 -0.027 0.000 2.911 362 V HA 0.072 4.192 4.120 -0.000 0.000 0.237 362 V C -0.078 175.587 176.094 -0.715 0.000 1.156 362 V CA 0.562 62.611 62.300 -0.418 0.000 1.180 362 V CB -0.133 31.335 31.823 -0.592 0.000 0.932 362 V HN 0.502 nan 8.190 nan 0.000 0.483 363 Y N 0.221 120.158 120.300 -0.605 0.000 2.528 363 Y HA 0.445 4.994 4.550 -0.000 0.000 0.335 363 Y C 1.169 176.804 175.900 -0.442 0.000 1.093 363 Y CA -1.549 56.242 58.100 -0.514 0.000 1.134 363 Y CB 0.504 38.606 38.460 -0.597 0.000 1.253 363 Y HN -0.083 nan 8.280 nan 0.000 0.478 364 D N 0.390 120.778 120.400 -0.020 0.000 2.158 364 D HA -0.247 4.393 4.640 -0.000 0.000 0.197 364 D C 1.811 178.083 176.300 -0.047 0.000 0.995 364 D CA 1.938 55.910 54.000 -0.047 0.000 0.846 364 D CB -0.342 40.482 40.800 0.040 0.000 0.941 364 D HN 0.795 nan 8.370 nan 0.000 0.456 365 Y N -0.280 119.995 120.300 -0.041 0.000 2.497 365 Y HA -0.083 4.467 4.550 -0.000 0.000 0.292 365 Y C 1.912 177.831 175.900 0.031 0.000 1.137 365 Y CA 0.991 59.087 58.100 -0.007 0.000 1.285 365 Y CB -0.675 37.796 38.460 0.018 0.000 0.991 365 Y HN 0.010 nan 8.280 nan 0.000 0.556 366 H N 0.443 119.122 119.070 -0.651 0.000 2.423 366 H HA -0.074 4.481 4.556 -0.000 0.000 0.297 366 H C 1.960 176.874 175.328 -0.689 0.000 1.075 366 H CA 1.649 57.220 56.048 -0.794 0.000 1.342 366 H CB -0.335 28.949 29.762 -0.797 0.000 1.395 366 H HN 0.492 nan 8.280 nan 0.000 0.530 367 M N -0.450 118.960 119.600 -0.317 0.000 2.086 367 M HA -0.150 4.330 4.480 -0.000 0.000 0.261 367 M C 2.169 178.354 176.300 -0.190 0.000 1.067 367 M CA 1.971 57.106 55.300 -0.274 0.000 1.116 367 M CB -0.349 32.119 32.600 -0.221 0.000 1.348 367 M HN 0.138 nan 8.290 nan 0.000 0.407 368 T N 1.361 115.851 114.554 -0.106 0.000 2.746 368 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 368 T C 1.865 176.536 174.700 -0.049 0.000 1.039 368 T CA 1.170 63.246 62.100 -0.040 0.000 1.142 368 T CB -0.431 68.456 68.868 0.031 0.000 0.866 368 T HN 0.299 nan 8.240 nan 0.000 0.444 369 L N 0.728 121.906 121.223 -0.074 0.000 2.017 369 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 369 L C 3.125 179.927 176.870 -0.112 0.000 1.073 369 L CA 1.279 56.079 54.840 -0.067 0.000 0.745 369 L CB -0.757 41.276 42.059 -0.044 0.000 0.894 369 L HN 0.260 nan 8.230 nan 0.000 0.432 370 A N 0.252 122.927 122.820 -0.243 0.000 1.883 370 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 370 A C 2.242 179.785 177.584 -0.070 0.000 1.186 370 A CA 1.579 53.543 52.037 -0.123 0.000 0.624 370 A CB -0.766 18.097 19.000 -0.227 0.000 0.822 370 A HN 0.362 nan 8.150 nan 0.000 0.444 371 L N -0.870 120.306 121.223 -0.078 0.000 2.017 371 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 371 L C 3.105 179.962 176.870 -0.022 0.000 1.073 371 L CA 1.100 55.918 54.840 -0.037 0.000 0.745 371 L CB -0.650 41.392 42.059 -0.027 0.000 0.894 371 L HN 0.430 nan 8.230 nan 0.000 0.432 372 A N -0.170 122.635 122.820 -0.025 0.000 1.940 372 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 372 A C 2.243 179.815 177.584 -0.019 0.000 1.176 372 A CA 1.747 53.777 52.037 -0.012 0.000 0.631 372 A CB -0.537 18.461 19.000 -0.003 0.000 0.814 372 A HN 0.391 nan 8.150 nan 0.000 0.446 373 M N -1.627 117.951 119.600 -0.037 0.000 2.630 373 M HA 0.085 4.565 4.480 -0.000 0.000 0.254 373 M C 1.452 177.726 176.300 -0.042 0.000 1.092 373 M CA 1.072 56.341 55.300 -0.051 0.000 1.087 373 M CB 0.142 32.698 32.600 -0.074 0.000 1.453 373 M HN 0.660 nan 8.290 nan 0.000 0.509 374 G N -0.500 108.283 108.800 -0.029 0.000 2.296 374 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.188 374 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.188 374 G C 0.166 175.047 174.900 -0.032 0.000 1.000 374 G CA -0.271 44.814 45.100 -0.025 0.000 0.672 374 G HN 0.618 nan 8.290 nan 0.000 0.483 375 A N 0.714 123.504 122.820 -0.049 0.000 2.477 375 A HA 0.521 4.841 4.320 -0.000 0.000 0.246 375 A C 1.116 178.678 177.584 -0.036 0.000 1.078 375 A CA 0.943 52.930 52.037 -0.083 0.000 0.770 375 A CB 0.241 19.183 19.000 -0.098 0.000 1.011 375 A HN 0.251 nan 8.150 nan 0.000 0.494 376 D N 0.669 121.044 120.400 -0.041 0.000 2.183 376 D HA 0.122 4.762 4.640 -0.000 0.000 0.205 376 D C 0.081 176.515 176.300 0.223 0.000 0.962 376 D CA 1.521 55.600 54.000 0.132 0.000 0.849 376 D CB 0.071 41.039 40.800 0.280 0.000 0.978 376 D HN 0.625 nan 8.370 nan 0.000 0.488 377 F N -0.636 119.310 119.950 -0.007 0.000 2.685 377 F HA 0.595 5.122 4.527 -0.000 0.000 0.315 377 F C -1.268 174.518 175.800 -0.025 0.000 1.126 377 F CA -1.482 56.504 58.000 -0.024 0.000 0.950 377 F CB 0.987 39.963 39.000 -0.041 0.000 1.360 377 F HN -0.395 nan 8.300 nan 0.000 0.469 378 I N 2.561 123.236 120.570 0.175 0.000 2.465 378 I HA 0.455 4.625 4.170 -0.000 0.000 0.291 378 I C -0.826 175.388 176.117 0.161 0.000 1.014 378 I CA -0.830 60.507 61.300 0.062 0.000 1.093 378 I CB 2.118 40.105 38.000 -0.021 0.000 1.267 378 I HN 0.739 nan 8.210 nan 0.000 0.431 379 M N 7.029 126.701 119.600 0.119 0.000 2.180 379 M HA 0.619 5.099 4.480 -0.000 0.000 0.350 379 M C -1.916 174.476 176.300 0.153 0.000 1.125 379 M CA -0.445 54.960 55.300 0.175 0.000 1.031 379 M CB 1.063 33.736 32.600 0.122 0.000 1.623 379 M HN 0.442 nan 8.290 nan 0.000 0.451 380 L N 4.121 125.494 121.223 0.251 0.000 2.401 380 L HA 0.718 5.058 4.340 -0.000 0.000 0.266 380 L C 0.453 177.495 176.870 0.286 0.000 0.991 380 L CA -0.242 54.715 54.840 0.195 0.000 0.818 380 L CB 2.029 44.109 42.059 0.035 0.000 1.321 380 L HN 0.854 nan 8.230 nan 0.000 0.413 381 G N 0.074 108.963 108.800 0.149 0.000 2.805 381 G HA2 0.036 3.996 3.960 -0.000 0.000 0.214 381 G HA3 0.036 3.996 3.960 -0.000 0.000 0.214 381 G C 1.278 176.012 174.900 -0.277 0.000 1.220 381 G CA 0.076 45.240 45.100 0.108 0.000 0.854 381 G HN 0.532 nan 8.290 nan 0.000 0.623 382 R N -0.719 119.519 120.500 -0.436 0.000 2.113 382 R HA -0.204 4.136 4.340 -0.000 0.000 0.244 382 R C 2.217 178.190 176.300 -0.546 0.000 1.142 382 R CA 1.974 57.632 56.100 -0.737 0.000 0.953 382 R CB -0.637 29.478 30.300 -0.307 0.000 0.860 382 R HN 0.397 nan 8.270 nan 0.000 0.438 383 Y N 0.117 120.110 120.300 -0.512 0.000 2.114 383 Y HA -0.272 4.278 4.550 -0.000 0.000 0.282 383 Y C 1.658 176.934 175.900 -1.041 0.000 1.165 383 Y CA 2.201 59.899 58.100 -0.670 0.000 1.148 383 Y CB -0.457 37.608 38.460 -0.659 0.000 0.972 383 Y HN 0.067 nan 8.280 nan 0.000 0.504 384 F N -0.990 118.623 119.950 -0.562 0.000 2.473 384 F HA 0.092 4.619 4.527 -0.000 0.000 0.294 384 F C 2.467 177.872 175.800 -0.659 0.000 1.103 384 F CA 0.449 58.047 58.000 -0.669 0.000 1.442 384 F CB -0.567 38.368 39.000 -0.107 0.000 1.097 384 F HN 0.087 nan 8.300 nan 0.000 0.547 385 A N 0.637 123.198 122.820 -0.431 0.000 2.024 385 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 385 A C 2.100 179.495 177.584 -0.316 0.000 1.164 385 A CA 1.285 53.095 52.037 -0.377 0.000 0.643 385 A CB -0.606 17.980 19.000 -0.689 0.000 0.806 385 A HN 0.341 nan 8.150 nan 0.000 0.451 386 R N -1.553 118.629 120.500 -0.530 0.000 2.280 386 R HA 0.073 4.413 4.340 -0.000 0.000 0.207 386 R C -0.448 175.758 176.300 -0.157 0.000 1.043 386 R CA 0.065 55.948 56.100 -0.362 0.000 1.006 386 R CB -0.114 29.883 30.300 -0.504 0.000 0.885 386 R HN 0.451 nan 8.270 nan 0.000 0.467 387 F N 0.699 120.596 119.950 -0.089 0.000 2.370 387 F HA 0.085 4.612 4.527 0.000 0.000 0.324 387 F C 1.775 177.638 175.800 0.106 0.000 1.116 387 F CA -1.656 56.308 58.000 -0.059 0.000 1.123 387 F CB 0.508 39.472 39.000 -0.059 0.000 1.238 387 F HN -0.191 nan 8.300 nan 0.000 0.536 388 E N 1.027 121.459 120.200 0.386 0.000 2.130 388 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 388 E C 1.407 178.127 176.600 0.201 0.000 0.998 388 E CA 1.850 58.458 56.400 0.346 0.000 0.806 388 E CB -0.056 29.801 29.700 0.262 0.000 0.738 388 E HN 0.624 nan 8.360 nan 0.000 0.459 389 E N 0.195 120.499 120.200 0.174 0.000 2.418 389 E HA -0.004 4.346 4.350 -0.000 0.000 0.197 389 E C 0.345 177.002 176.600 0.095 0.000 1.026 389 E CA 0.639 57.102 56.400 0.104 0.000 0.862 389 E CB -0.114 29.623 29.700 0.062 0.000 0.799 389 E HN 0.283 nan 8.360 nan 0.000 0.518 390 S N 1.139 116.912 115.700 0.122 0.000 2.562 390 S HA 0.075 4.545 4.470 -0.000 0.000 0.281 390 S C -1.552 173.083 174.600 0.059 0.000 1.333 390 S CA -1.098 57.141 58.200 0.065 0.000 1.052 390 S CB 0.882 64.100 63.200 0.031 0.000 0.884 390 S HN -0.055 nan 8.310 nan 0.000 0.506 391 P HA 0.034 nan 4.420 nan 0.000 0.244 391 P C 0.600 177.950 177.300 0.082 0.000 1.211 391 P CA 0.372 63.510 63.100 0.063 0.000 0.760 391 P CB -0.645 31.099 31.700 0.074 0.000 0.961 392 T N -2.418 112.182 114.554 0.075 0.000 2.881 392 T HA 0.469 4.819 4.350 -0.000 0.000 0.278 392 T C 0.347 175.128 174.700 0.135 0.000 0.982 392 T CA -0.865 61.321 62.100 0.143 0.000 0.989 392 T CB 1.327 70.285 68.868 0.151 0.000 1.058 392 T HN -0.097 nan 8.240 nan 0.000 0.529 393 R N 0.503 121.100 120.500 0.161 0.000 2.490 393 R HA 0.416 4.756 4.340 -0.000 0.000 0.278 393 R C 0.109 176.470 176.300 0.100 0.000 1.069 393 R CA -0.611 55.556 56.100 0.112 0.000 1.080 393 R CB 0.642 31.009 30.300 0.111 0.000 1.030 393 R HN 0.538 nan 8.270 nan 0.000 0.491 394 K N 1.495 121.911 120.400 0.027 0.000 2.201 394 K HA 0.367 4.687 4.320 -0.000 0.000 0.278 394 K C -0.890 175.706 176.600 -0.008 0.000 1.027 394 K CA -0.412 55.858 56.287 -0.028 0.000 0.909 394 K CB 1.497 33.886 32.500 -0.186 0.000 1.062 394 K HN 0.196 nan 8.250 nan 0.000 0.465 395 V N 1.983 121.899 119.914 0.004 0.000 2.841 395 V HA 0.220 4.340 4.120 -0.000 0.000 0.310 395 V C -0.395 175.641 176.094 -0.097 0.000 1.090 395 V CA -0.945 61.336 62.300 -0.032 0.000 0.930 395 V CB 2.345 34.169 31.823 0.002 0.000 1.014 395 V HN 0.747 nan 8.190 nan 0.000 0.425 396 T N 5.330 119.824 114.554 -0.100 0.000 2.743 396 T HA 0.633 4.983 4.350 -0.000 0.000 0.293 396 T C -0.477 174.135 174.700 -0.147 0.000 0.945 396 T CA 0.078 62.118 62.100 -0.100 0.000 1.030 396 T CB 0.342 69.172 68.868 -0.063 0.000 0.912 396 T HN 0.319 nan 8.240 nan 0.000 0.483 397 I N 4.609 125.080 120.570 -0.165 0.000 2.420 397 I HA 0.325 4.495 4.170 -0.000 0.000 0.282 397 I C 0.130 176.191 176.117 -0.093 0.000 1.019 397 I CA -0.399 60.791 61.300 -0.184 0.000 1.130 397 I CB 0.835 38.648 38.000 -0.312 0.000 1.262 397 I HN 0.552 nan 8.210 nan 0.000 0.454 398 N N 5.287 123.949 118.700 -0.064 0.000 2.746 398 N HA -0.186 4.554 4.740 -0.000 0.000 0.250 398 N C 1.056 176.552 175.510 -0.023 0.000 1.055 398 N CA 1.048 54.078 53.050 -0.034 0.000 0.699 398 N CB -0.935 37.538 38.487 -0.023 0.000 0.919 398 N HN 1.154 nan 8.380 nan 0.000 0.548 399 G N -1.663 107.121 108.800 -0.025 0.000 2.189 399 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.267 399 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.267 399 G C -0.023 174.872 174.900 -0.008 0.000 0.975 399 G CA 0.757 45.849 45.100 -0.014 0.000 0.644 399 G HN 0.589 nan 8.290 nan 0.000 0.537 400 S N -0.403 115.288 115.700 -0.015 0.000 2.454 400 S HA 0.593 5.063 4.470 -0.000 0.000 0.306 400 S C 0.271 174.868 174.600 -0.004 0.000 1.100 400 S CA -0.565 57.637 58.200 0.002 0.000 1.087 400 S CB 2.440 65.645 63.200 0.008 0.000 1.019 400 S HN 0.612 nan 8.310 nan 0.000 0.480 401 V N 5.664 125.594 119.914 0.028 0.000 2.470 401 V HA 0.275 4.395 4.120 -0.000 0.000 0.276 401 V C 0.179 176.317 176.094 0.073 0.000 1.040 401 V CA 0.222 62.534 62.300 0.020 0.000 1.008 401 V CB 0.047 31.884 31.823 0.024 0.000 0.990 401 V HN 0.767 nan 8.190 nan 0.000 0.477 402 M N 4.567 124.187 119.600 0.034 0.000 2.796 402 M HA 0.661 5.141 4.480 -0.000 0.000 0.303 402 M C -0.629 175.755 176.300 0.139 0.000 1.240 402 M CA -0.903 54.457 55.300 0.100 0.000 0.831 402 M CB 2.245 34.879 32.600 0.055 0.000 1.750 402 M HN 0.394 nan 8.290 nan 0.000 0.484 403 K N 0.673 121.201 120.400 0.213 0.000 2.426 403 K HA 0.476 4.796 4.320 -0.000 0.000 0.251 403 K C -0.969 175.811 176.600 0.301 0.000 0.941 403 K CA -0.696 55.721 56.287 0.216 0.000 0.808 403 K CB 2.543 35.146 32.500 0.172 0.000 1.265 403 K HN 0.586 nan 8.250 nan 0.000 0.432 404 E N 1.283 121.668 120.200 0.307 0.000 2.373 404 E HA 0.082 4.432 4.350 -0.000 0.000 0.267 404 E C -1.184 175.592 176.600 0.293 0.000 1.032 404 E CA 0.063 56.658 56.400 0.325 0.000 0.889 404 E CB 0.549 30.504 29.700 0.425 0.000 0.984 404 E HN 0.307 nan 8.360 nan 0.000 0.425 405 Y N 3.382 123.739 120.300 0.095 0.000 2.358 405 Y HA 0.334 4.884 4.550 -0.000 0.000 0.324 405 Y C -2.091 173.842 175.900 0.056 0.000 1.123 405 Y CA -1.290 56.763 58.100 -0.078 0.000 1.067 405 Y CB 0.659 39.071 38.460 -0.080 0.000 1.230 405 Y HN 0.615 nan 8.280 nan 0.000 0.429 406 W N 4.485 125.497 121.300 -0.481 0.000 2.950 406 W HA 0.905 5.565 4.660 0.000 0.000 0.340 406 W C -0.465 175.754 176.519 -0.500 0.000 1.139 406 W CA -1.722 55.349 57.345 -0.457 0.000 1.188 406 W CB 0.955 30.265 29.460 -0.251 0.000 1.426 406 W HN 0.895 nan 8.180 nan 0.000 0.531 407 G N 1.317 110.026 108.800 -0.152 0.000 2.539 407 G HA2 0.173 4.133 3.960 -0.000 0.000 0.258 407 G HA3 0.173 4.133 3.960 -0.000 0.000 0.258 407 G C 0.425 175.360 174.900 0.059 0.000 1.202 407 G CA -0.485 44.543 45.100 -0.119 0.000 0.851 407 G HN 0.691 nan 8.290 nan 0.000 0.556 408 E N 1.269 121.509 120.200 0.065 0.000 2.347 408 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 408 E C 2.223 178.958 176.600 0.225 0.000 1.008 408 E CA 0.839 57.325 56.400 0.144 0.000 0.852 408 E CB 0.122 29.890 29.700 0.112 0.000 0.783 408 E HN 0.543 nan 8.360 nan 0.000 0.505 409 G N 1.267 110.181 108.800 0.189 0.000 3.141 409 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.218 409 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.218 409 G C 0.589 175.437 174.900 -0.087 0.000 1.170 409 G CA 0.143 45.211 45.100 -0.054 0.000 0.769 409 G HN 0.192 nan 8.290 nan 0.000 0.546 410 S N -0.280 115.427 115.700 0.011 0.000 2.632 410 S HA 0.370 4.840 4.470 -0.000 0.000 0.271 410 S C 1.708 176.295 174.600 -0.022 0.000 1.260 410 S CA 0.426 58.620 58.200 -0.010 0.000 1.010 410 S CB 1.715 64.924 63.200 0.016 0.000 0.965 410 S HN 0.348 nan 8.310 nan 0.000 0.534 411 S N 0.968 116.638 115.700 -0.049 0.000 2.442 411 S HA -0.192 4.278 4.470 -0.000 0.000 0.236 411 S C 1.787 176.336 174.600 -0.085 0.000 1.007 411 S CA 0.891 59.059 58.200 -0.054 0.000 0.965 411 S CB -0.614 62.552 63.200 -0.057 0.000 0.773 411 S HN 0.823 nan 8.310 nan 0.000 0.504 412 R N 1.412 121.820 120.500 -0.155 0.000 2.075 412 R HA 0.045 4.385 4.340 -0.000 0.000 0.232 412 R C 2.389 178.558 176.300 -0.217 0.000 1.126 412 R CA 1.317 57.234 56.100 -0.306 0.000 0.963 412 R CB -0.648 29.273 30.300 -0.632 0.000 0.858 412 R HN 0.511 nan 8.270 nan 0.000 0.435 413 A N 0.298 123.099 122.820 -0.032 0.000 1.903 413 A HA 0.051 4.371 4.320 -0.000 0.000 0.213 413 A C 0.915 178.566 177.584 0.112 0.000 1.185 413 A CA 0.879 53.007 52.037 0.151 0.000 0.628 413 A CB -0.005 19.178 19.000 0.306 0.000 0.830 413 A HN 0.473 nan 8.150 nan 0.000 0.446 414 R N -1.119 119.437 120.500 0.094 0.000 3.525 414 R HA -0.153 4.187 4.340 -0.000 0.000 0.276 414 R C -0.368 176.042 176.300 0.183 0.000 1.116 414 R CA 0.603 56.781 56.100 0.131 0.000 0.745 414 R CB -2.049 28.325 30.300 0.124 0.000 1.185 414 R HN 0.532 nan 8.270 nan 0.000 0.454 415 N N 1.426 120.213 118.700 0.145 0.000 2.895 415 N HA -0.043 4.697 4.740 -0.000 0.000 0.277 415 N C 1.177 176.741 175.510 0.089 0.000 1.185 415 N CA -0.315 52.768 53.050 0.054 0.000 1.106 415 N CB 0.001 38.530 38.487 0.070 0.000 1.422 415 N HN 0.472 nan 8.380 nan 0.000 0.521 416 W N 2.062 123.413 121.300 0.084 0.000 2.425 416 W HA -0.104 4.555 4.660 -0.000 0.000 0.277 416 W C 0.552 177.102 176.519 0.052 0.000 1.231 416 W CA 0.131 57.519 57.345 0.071 0.000 1.248 416 W CB -0.510 28.943 29.460 -0.011 0.000 1.117 416 W HN 0.308 nan 8.180 nan 0.000 0.568 417 Q N 1.144 120.432 119.800 -0.852 0.000 2.181 417 Q HA -0.172 4.168 4.340 -0.000 0.000 0.205 417 Q C 2.385 178.180 176.000 -0.342 0.000 0.980 417 Q CA 2.357 57.700 55.803 -0.767 0.000 0.862 417 Q CB -0.715 27.498 28.738 -0.875 0.000 0.905 417 Q HN 0.332 nan 8.270 nan 0.000 0.429 418 R N -0.566 119.756 120.500 -0.296 0.000 2.193 418 R HA -0.140 4.199 4.340 -0.000 0.000 0.229 418 R C 0.432 176.359 176.300 -0.621 0.000 1.110 418 R CA 1.124 56.962 56.100 -0.437 0.000 0.988 418 R CB 0.134 30.125 30.300 -0.514 0.000 0.871 418 R HN 0.347 nan 8.270 nan 0.000 0.458 419 Y N -0.509 119.759 120.300 -0.053 0.000 2.612 419 Y HA 0.229 4.779 4.550 0.000 0.000 0.250 419 Y C -0.367 175.525 175.900 -0.013 0.000 1.175 419 Y CA -1.094 56.989 58.100 -0.029 0.000 1.205 419 Y CB 0.217 38.642 38.460 -0.059 0.000 1.201 419 Y HN -0.023 nan 8.280 nan 0.000 0.532 420 D N 1.222 121.661 120.400 0.064 0.000 2.450 420 D HA 0.061 4.701 4.640 -0.000 0.000 0.247 420 D C 0.162 176.454 176.300 -0.014 0.000 1.162 420 D CA 0.833 54.864 54.000 0.052 0.000 0.879 420 D CB 0.756 41.541 40.800 -0.025 0.000 1.163 420 D HN 0.286 nan 8.370 nan 0.000 0.472 421 L N 3.231 124.468 121.223 0.023 0.000 3.288 421 L HA 0.323 4.663 4.340 -0.000 0.000 0.293 421 L C 1.366 178.302 176.870 0.111 0.000 1.294 421 L CA -0.117 54.781 54.840 0.096 0.000 1.006 421 L CB 0.316 42.450 42.059 0.123 0.000 1.407 421 L HN 0.784 nan 8.230 nan 0.000 0.592 422 G N -0.259 108.491 108.800 -0.082 0.000 2.148 422 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 422 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 422 G C 0.537 175.441 174.900 0.006 0.000 0.981 422 G CA 0.094 45.163 45.100 -0.053 0.000 0.670 422 G HN 0.543 nan 8.290 nan 0.000 0.528 423 G N -0.507 108.290 108.800 -0.005 0.000 2.630 423 G HA2 0.570 4.530 3.960 -0.000 0.000 0.223 423 G HA3 0.570 4.530 3.960 -0.000 0.000 0.223 423 G C 0.260 175.104 174.900 -0.093 0.000 1.434 423 G CA -0.410 44.676 45.100 -0.024 0.000 1.057 423 G HN 0.457 nan 8.290 nan 0.000 0.570 424 K N 0.359 120.678 120.400 -0.134 0.000 2.355 424 K HA 0.080 4.400 4.320 -0.000 0.000 0.270 424 K C 0.287 176.605 176.600 -0.469 0.000 1.003 424 K CA 0.207 56.349 56.287 -0.241 0.000 0.957 424 K CB 0.754 33.134 32.500 -0.201 0.000 0.939 424 K HN 0.368 nan 8.250 nan 0.000 0.482 425 Q N 3.348 122.704 119.800 -0.741 0.000 3.047 425 Q HA -0.030 4.310 4.340 -0.000 0.000 0.273 425 Q C -0.526 174.473 176.000 -1.669 0.000 1.243 425 Q CA 0.412 55.176 55.803 -1.732 0.000 0.929 425 Q CB -0.476 27.475 28.738 -1.311 0.000 1.721 425 Q HN 0.384 nan 8.270 nan 0.000 0.471 426 K N -1.329 118.471 120.400 -1.000 0.000 2.579 426 K HA 0.359 4.679 4.320 -0.000 0.000 0.284 426 K C -1.442 175.061 176.600 -0.162 0.000 0.990 426 K CA -1.165 54.812 56.287 -0.516 0.000 0.880 426 K CB 0.852 33.153 32.500 -0.331 0.000 1.488 426 K HN -0.052 nan 8.250 nan 0.000 0.425 427 L N 2.516 123.713 121.223 -0.043 0.000 2.385 427 L HA 0.175 4.515 4.340 -0.000 0.000 0.281 427 L C 0.878 177.645 176.870 -0.172 0.000 1.106 427 L CA 0.643 55.441 54.840 -0.071 0.000 0.856 427 L CB 0.898 42.929 42.059 -0.046 0.000 1.186 427 L HN 0.857 nan 8.230 nan 0.000 0.453 428 S N 4.804 120.323 115.700 -0.300 0.000 2.382 428 S HA 0.002 4.471 4.470 -0.000 0.000 0.228 428 S C -0.069 174.464 174.600 -0.112 0.000 1.027 428 S CA 1.315 59.364 58.200 -0.251 0.000 0.991 428 S CB -0.305 62.688 63.200 -0.345 0.000 0.823 428 S HN 0.598 nan 8.310 nan 0.000 0.469 429 F N -1.097 118.818 119.950 -0.058 0.000 2.770 429 F HA 0.537 5.064 4.527 0.000 0.000 0.313 429 F C -1.050 174.679 175.800 -0.118 0.000 1.154 429 F CA -1.564 56.394 58.000 -0.072 0.000 0.923 429 F CB 0.677 39.642 39.000 -0.059 0.000 1.301 429 F HN -0.294 nan 8.300 nan 0.000 0.449 430 E N 0.930 121.206 120.200 0.127 0.000 2.373 430 E HA 0.201 4.551 4.350 -0.000 0.000 0.267 430 E C -0.394 176.224 176.600 0.030 0.000 1.032 430 E CA -0.028 56.372 56.400 -0.000 0.000 0.889 430 E CB 0.997 30.698 29.700 0.001 0.000 0.984 430 E HN 0.751 nan 8.360 nan 0.000 0.425 431 E N 0.927 121.042 120.200 -0.141 0.000 2.676 431 E HA 0.201 4.551 4.350 -0.000 0.000 0.222 431 E C 0.081 176.648 176.600 -0.055 0.000 0.968 431 E CA -0.311 56.025 56.400 -0.108 0.000 1.090 431 E CB 1.434 30.945 29.700 -0.315 0.000 1.066 431 E HN 0.531 nan 8.360 nan 0.000 0.496 432 G N 0.920 109.689 108.800 -0.053 0.000 2.690 432 G HA2 0.528 4.488 3.960 -0.000 0.000 0.291 432 G HA3 0.528 4.488 3.960 -0.000 0.000 0.291 432 G C -0.832 174.055 174.900 -0.021 0.000 1.403 432 G CA -0.544 44.546 45.100 -0.017 0.000 0.864 432 G HN 0.031 nan 8.290 nan 0.000 0.480 433 V N -1.940 117.958 119.914 -0.026 0.000 3.103 433 V HA 0.843 4.963 4.120 -0.000 0.000 0.318 433 V C -1.083 174.993 176.094 -0.031 0.000 1.114 433 V CA -1.086 61.197 62.300 -0.028 0.000 1.020 433 V CB 2.117 33.927 31.823 -0.022 0.000 1.085 433 V HN 0.613 nan 8.190 nan 0.000 0.446 434 D N 1.199 121.574 120.400 -0.043 0.000 2.193 434 D HA 0.737 5.377 4.640 -0.000 0.000 0.244 434 D C -0.141 176.090 176.300 -0.114 0.000 1.064 434 D CA 0.541 54.511 54.000 -0.051 0.000 0.845 434 D CB 1.733 42.457 40.800 -0.127 0.000 1.148 434 D HN 1.201 nan 8.370 nan 0.000 0.464 435 S N 2.023 117.643 115.700 -0.135 0.000 2.790 435 S HA 0.629 5.099 4.470 -0.000 0.000 0.292 435 S C -1.422 173.007 174.600 -0.285 0.000 1.197 435 S CA -0.841 57.248 58.200 -0.185 0.000 0.851 435 S CB 0.750 63.952 63.200 0.003 0.000 1.217 435 S HN 0.381 nan 8.310 nan 0.000 0.526 436 Y N -0.047 120.337 120.300 0.140 0.000 2.462 436 Y HA 0.692 5.242 4.550 -0.000 0.000 0.346 436 Y C -0.139 175.830 175.900 0.115 0.000 0.976 436 Y CA -0.984 57.195 58.100 0.132 0.000 1.044 436 Y CB 2.336 40.851 38.460 0.093 0.000 1.230 436 Y HN 0.753 nan 8.280 nan 0.000 0.455 437 V N 0.054 120.122 119.914 0.256 0.000 2.914 437 V HA 0.722 4.842 4.120 -0.000 0.000 0.314 437 V C -2.872 173.283 176.094 0.102 0.000 1.084 437 V CA -3.142 59.231 62.300 0.122 0.000 0.963 437 V CB 2.005 33.827 31.823 -0.002 0.000 1.025 437 V HN 0.528 nan 8.190 nan 0.000 0.432 438 P HA 0.069 nan 4.420 nan 0.000 0.268 438 P C -1.114 176.232 177.300 0.077 0.000 1.204 438 P CA 0.220 63.360 63.100 0.067 0.000 0.768 438 P CB 0.332 32.052 31.700 0.034 0.000 0.842 439 Y N 3.239 123.541 120.300 0.003 0.000 2.465 439 Y HA 0.290 4.840 4.550 -0.000 0.000 0.331 439 Y C 0.947 176.860 175.900 0.023 0.000 1.102 439 Y CA -0.099 58.009 58.100 0.012 0.000 1.358 439 Y CB 0.530 39.006 38.460 0.026 0.000 1.213 439 Y HN 0.514 nan 8.280 nan 0.000 0.525 440 A N 4.291 126.828 122.820 -0.473 0.000 2.431 440 A HA 0.594 4.914 4.320 -0.000 0.000 0.239 440 A C 1.149 178.442 177.584 -0.484 0.000 1.230 440 A CA 0.506 52.337 52.037 -0.342 0.000 0.928 440 A CB -0.709 18.244 19.000 -0.079 0.000 1.006 440 A HN 1.602 nan 8.150 nan 0.000 0.520 441 G N 0.113 108.288 108.800 -1.042 0.000 2.445 441 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.212 441 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.212 441 G C -0.561 174.178 174.900 -0.268 0.000 1.217 441 G CA -0.399 44.332 45.100 -0.615 0.000 1.002 441 G HN 0.390 nan 8.290 nan 0.000 0.574 442 K N 0.348 120.613 120.400 -0.225 0.000 2.218 442 K HA 0.435 4.755 4.320 -0.000 0.000 0.276 442 K C 1.584 177.842 176.600 -0.570 0.000 1.022 442 K CA -0.138 56.004 56.287 -0.242 0.000 0.946 442 K CB 1.982 34.393 32.500 -0.147 0.000 1.000 442 K HN 0.512 nan 8.250 nan 0.000 0.468 443 L N 3.503 124.357 121.223 -0.615 0.000 2.012 443 L HA -0.259 4.080 4.340 -0.000 0.000 0.210 443 L C 2.590 179.135 176.870 -0.542 0.000 1.073 443 L CA 1.821 56.105 54.840 -0.927 0.000 0.748 443 L CB -0.202 41.689 42.059 -0.281 0.000 0.891 443 L HN 0.697 nan 8.230 nan 0.000 0.431 444 K N -0.262 119.965 120.400 -0.288 0.000 2.034 444 K HA -0.270 4.050 4.320 -0.000 0.000 0.214 444 K C 1.716 178.211 176.600 -0.175 0.000 1.051 444 K CA 2.339 58.522 56.287 -0.174 0.000 0.931 444 K CB -0.281 32.148 32.500 -0.117 0.000 0.715 444 K HN 0.471 nan 8.250 nan 0.000 0.446 445 D N 0.287 120.565 120.400 -0.204 0.000 2.117 445 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 445 D C 1.764 177.962 176.300 -0.169 0.000 0.987 445 D CA 0.919 54.824 54.000 -0.159 0.000 0.829 445 D CB -0.367 40.344 40.800 -0.148 0.000 0.961 445 D HN 0.341 nan 8.370 nan 0.000 0.460 446 N N 0.544 119.065 118.700 -0.299 0.000 2.135 446 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 446 N C 2.111 177.594 175.510 -0.045 0.000 1.027 446 N CA 0.534 53.449 53.050 -0.224 0.000 0.849 446 N CB -0.025 38.183 38.487 -0.466 0.000 1.002 446 N HN 0.038 nan 8.380 nan 0.000 0.425 447 V N 1.936 121.808 119.914 -0.070 0.000 2.407 447 V HA -0.206 3.913 4.120 -0.000 0.000 0.248 447 V C 2.442 178.562 176.094 0.044 0.000 1.055 447 V CA 1.586 63.945 62.300 0.098 0.000 1.049 447 V CB -0.515 31.370 31.823 0.103 0.000 0.662 447 V HN 0.384 nan 8.190 nan 0.000 0.455 448 E N 0.378 120.571 120.200 -0.011 0.000 2.051 448 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 448 E C 2.237 178.838 176.600 0.001 0.000 0.991 448 E CA 1.513 57.907 56.400 -0.010 0.000 0.799 448 E CB -0.247 29.436 29.700 -0.029 0.000 0.748 448 E HN 0.554 nan 8.360 nan 0.000 0.449 449 A N 0.513 123.333 122.820 -0.000 0.000 1.902 449 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 449 A C 2.401 180.004 177.584 0.033 0.000 1.181 449 A CA 1.835 53.879 52.037 0.011 0.000 0.623 449 A CB -0.628 18.375 19.000 0.006 0.000 0.818 449 A HN 0.301 nan 8.150 nan 0.000 0.443 450 S N -0.005 115.733 115.700 0.063 0.000 2.348 450 S HA -0.101 4.369 4.470 -0.000 0.000 0.221 450 S C 1.792 176.402 174.600 0.017 0.000 1.033 450 S CA 1.555 59.791 58.200 0.059 0.000 1.010 450 S CB -0.492 62.764 63.200 0.093 0.000 0.891 450 S HN 0.510 nan 8.310 nan 0.000 0.442 451 L N 1.713 122.945 121.223 0.015 0.000 2.275 451 L HA -0.073 4.267 4.340 -0.000 0.000 0.215 451 L C 2.010 178.883 176.870 0.004 0.000 1.119 451 L CA 0.625 55.466 54.840 0.003 0.000 0.790 451 L CB -0.666 41.398 42.059 0.007 0.000 0.919 451 L HN 0.273 nan 8.230 nan 0.000 0.443 452 N N 0.578 119.283 118.700 0.007 0.000 2.244 452 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 452 N C 1.738 177.252 175.510 0.007 0.000 1.016 452 N CA 1.108 54.161 53.050 0.005 0.000 0.866 452 N CB 0.004 38.493 38.487 0.003 0.000 0.980 452 N HN 0.396 nan 8.380 nan 0.000 0.430 453 K N 0.355 120.762 120.400 0.012 0.000 2.062 453 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 453 K C 2.013 178.623 176.600 0.016 0.000 1.051 453 K CA 0.600 56.897 56.287 0.017 0.000 0.941 453 K CB -0.037 32.480 32.500 0.029 0.000 0.719 453 K HN -0.068 nan 8.250 nan 0.000 0.440 454 V N 2.180 122.100 119.914 0.010 0.000 2.295 454 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 454 V C 2.067 178.164 176.094 0.005 0.000 1.049 454 V CA 1.777 64.080 62.300 0.005 0.000 1.024 454 V CB -0.413 31.403 31.823 -0.012 0.000 0.648 454 V HN 0.292 nan 8.190 nan 0.000 0.447 455 K N 0.045 120.447 120.400 0.003 0.000 2.057 455 K HA -0.145 4.174 4.320 -0.000 0.000 0.207 455 K C 2.432 179.034 176.600 0.003 0.000 1.049 455 K CA 1.730 58.019 56.287 0.002 0.000 0.931 455 K CB -0.351 32.149 32.500 0.001 0.000 0.714 455 K HN 0.372 nan 8.250 nan 0.000 0.440 456 S N 0.461 116.163 115.700 0.004 0.000 2.356 456 S HA -0.131 4.339 4.470 -0.000 0.000 0.223 456 S C 2.039 176.641 174.600 0.004 0.000 1.032 456 S CA 1.740 59.942 58.200 0.003 0.000 1.005 456 S CB -0.336 62.865 63.200 0.001 0.000 0.867 456 S HN 0.351 nan 8.310 nan 0.000 0.449 457 T N 2.469 117.029 114.554 0.009 0.000 2.746 457 T HA -0.003 4.347 4.350 -0.000 0.000 0.267 457 T C 1.828 176.535 174.700 0.012 0.000 1.039 457 T CA 1.183 63.290 62.100 0.012 0.000 1.142 457 T CB -0.333 68.550 68.868 0.025 0.000 0.866 457 T HN 0.311 nan 8.240 nan 0.000 0.444 458 M N 0.471 120.077 119.600 0.010 0.000 2.149 458 M HA -0.130 4.350 4.480 -0.000 0.000 0.261 458 M C 2.575 178.878 176.300 0.006 0.000 1.064 458 M CA 1.219 56.524 55.300 0.008 0.000 1.102 458 M CB -0.689 31.915 32.600 0.006 0.000 1.369 458 M HN 0.345 nan 8.290 nan 0.000 0.408 459 C N 0.332 119.635 119.300 0.004 0.000 2.440 459 C HA -0.107 4.353 4.460 -0.000 0.000 0.278 459 C C 2.213 177.205 174.990 0.003 0.000 1.295 459 C CA 1.033 60.053 59.018 0.003 0.000 1.738 459 C CB -1.553 26.188 27.740 0.001 0.000 1.987 459 C HN 0.602 nan 8.230 nan 0.000 0.492 460 N N -0.145 118.557 118.700 0.003 0.000 2.223 460 N HA -0.134 4.606 4.740 -0.000 0.000 0.185 460 N C 1.218 176.732 175.510 0.006 0.000 1.016 460 N CA 1.522 54.574 53.050 0.003 0.000 0.863 460 N CB -0.188 38.300 38.487 0.001 0.000 0.983 460 N HN 0.483 nan 8.380 nan 0.000 0.429 461 C N -0.228 119.077 119.300 0.008 0.000 2.626 461 C HA 0.337 4.797 4.460 -0.000 0.000 0.266 461 C C 1.601 176.597 174.990 0.009 0.000 1.317 461 C CA 0.118 59.142 59.018 0.011 0.000 1.716 461 C CB -1.197 26.551 27.740 0.014 0.000 1.819 461 C HN 0.658 nan 8.230 nan 0.000 0.578 462 G N 0.727 109.531 108.800 0.007 0.000 2.160 462 G HA2 0.025 3.985 3.960 -0.000 0.000 0.244 462 G HA3 0.025 3.985 3.960 -0.000 0.000 0.244 462 G C -0.079 174.825 174.900 0.006 0.000 1.022 462 G CA 0.279 45.382 45.100 0.006 0.000 0.741 462 G HN 0.971 nan 8.290 nan 0.000 0.508 463 A N -0.655 122.169 122.820 0.006 0.000 2.342 463 A HA 0.844 5.164 4.320 -0.000 0.000 0.323 463 A C 0.799 178.384 177.584 0.003 0.000 1.125 463 A CA -0.509 51.531 52.037 0.005 0.000 0.785 463 A CB 1.127 20.131 19.000 0.006 0.000 1.221 463 A HN 0.627 nan 8.150 nan 0.000 0.463 464 L N 1.480 122.704 121.223 0.001 0.000 2.693 464 L HA 0.207 4.547 4.340 -0.000 0.000 0.235 464 L C 0.747 177.615 176.870 -0.003 0.000 1.127 464 L CA 0.691 55.530 54.840 -0.001 0.000 0.914 464 L CB 0.277 42.335 42.059 -0.002 0.000 1.193 464 L HN 0.917 nan 8.230 nan 0.000 0.502 465 T N -5.276 109.276 114.554 -0.002 0.000 2.843 465 T HA 0.418 4.768 4.350 -0.000 0.000 0.302 465 T C 0.899 175.599 174.700 0.000 0.000 1.232 465 T CA -0.658 61.440 62.100 -0.004 0.000 1.009 465 T CB 1.637 70.500 68.868 -0.010 0.000 1.254 465 T HN -0.111 nan 8.240 nan 0.000 0.504 466 I N 0.780 121.352 120.570 0.003 0.000 2.226 466 I HA 0.006 4.176 4.170 -0.000 0.000 0.245 466 I C -0.865 175.259 176.117 0.010 0.000 1.100 466 I CA 0.729 62.035 61.300 0.011 0.000 1.374 466 I CB -1.000 37.014 38.000 0.023 0.000 1.057 466 I HN 0.512 nan 8.210 nan 0.000 0.413 467 P HA -0.173 nan 4.420 nan 0.000 0.217 467 P C 1.571 178.873 177.300 0.003 0.000 1.150 467 P CA 1.322 64.420 63.100 -0.003 0.000 0.832 467 P CB -0.025 31.658 31.700 -0.028 0.000 0.787 468 Q N -1.010 118.792 119.800 0.002 0.000 2.084 468 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 468 Q C 2.079 178.084 176.000 0.009 0.000 0.978 468 Q CA 1.152 56.959 55.803 0.006 0.000 0.844 468 Q CB -0.821 27.919 28.738 0.003 0.000 0.898 468 Q HN 0.173 nan 8.270 nan 0.000 0.426 469 L N 1.107 122.335 121.223 0.009 0.000 2.012 469 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 469 L C 2.048 178.925 176.870 0.012 0.000 1.073 469 L CA 1.839 56.685 54.840 0.010 0.000 0.748 469 L CB -0.372 41.692 42.059 0.008 0.000 0.891 469 L HN 0.179 nan 8.230 nan 0.000 0.431 470 Q N -1.450 118.358 119.800 0.013 0.000 2.226 470 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 470 Q C 2.341 178.352 176.000 0.018 0.000 0.975 470 Q CA 1.486 57.298 55.803 0.015 0.000 0.866 470 Q CB -0.184 28.568 28.738 0.023 0.000 0.915 470 Q HN 0.629 nan 8.270 nan 0.000 0.440 471 S N 0.436 116.148 115.700 0.019 0.000 2.404 471 S HA -0.019 4.451 4.470 -0.000 0.000 0.223 471 S C 1.610 176.222 174.600 0.020 0.000 1.040 471 S CA 0.606 58.819 58.200 0.022 0.000 0.957 471 S CB 0.214 63.427 63.200 0.022 0.000 0.826 471 S HN 0.190 nan 8.310 nan 0.000 0.491 472 K N 1.206 121.616 120.400 0.018 0.000 2.361 472 K HA 0.338 4.658 4.320 -0.000 0.000 0.196 472 K C 0.728 177.339 176.600 0.019 0.000 1.039 472 K CA 0.338 56.635 56.287 0.017 0.000 1.001 472 K CB -0.050 32.459 32.500 0.015 0.000 0.795 472 K HN 0.397 nan 8.250 nan 0.000 0.495 473 A N 2.416 125.247 122.820 0.019 0.000 2.565 473 A HA -0.023 4.297 4.320 -0.000 0.000 0.237 473 A C -0.390 177.211 177.584 0.027 0.000 1.053 473 A CA 0.550 52.600 52.037 0.023 0.000 0.755 473 A CB 0.061 19.073 19.000 0.020 0.000 0.980 473 A HN 0.146 nan 8.150 nan 0.000 0.506 474 K N 2.354 122.774 120.400 0.033 0.000 2.425 474 K HA 0.534 4.854 4.320 -0.000 0.000 0.259 474 K C -1.315 175.317 176.600 0.055 0.000 0.978 474 K CA 0.041 56.351 56.287 0.038 0.000 0.883 474 K CB 1.465 33.983 32.500 0.031 0.000 1.110 474 K HN 0.647 nan 8.250 nan 0.000 0.436 475 I N 1.782 122.394 120.570 0.071 0.000 2.389 475 I HA 0.235 4.405 4.170 -0.000 0.000 0.288 475 I C 0.025 176.231 176.117 0.149 0.000 0.999 475 I CA -0.690 60.682 61.300 0.119 0.000 1.129 475 I CB 2.072 40.137 38.000 0.109 0.000 1.288 475 I HN 0.433 nan 8.210 nan 0.000 0.444 476 T N 6.524 121.169 114.554 0.152 0.000 2.887 476 T HA 0.629 4.979 4.350 -0.000 0.000 0.288 476 T C -0.425 174.281 174.700 0.011 0.000 1.021 476 T CA -0.450 61.697 62.100 0.078 0.000 1.000 476 T CB 1.144 70.028 68.868 0.027 0.000 1.034 476 T HN 0.341 nan 8.240 nan 0.000 0.467 477 L N 3.235 124.360 121.223 -0.164 0.000 2.439 477 L HA 0.635 4.975 4.340 -0.000 0.000 0.261 477 L C -0.532 176.207 176.870 -0.219 0.000 1.153 477 L CA -0.719 53.871 54.840 -0.417 0.000 0.808 477 L CB 1.428 43.175 42.059 -0.520 0.000 1.126 477 L HN 0.376 nan 8.230 nan 0.000 0.460 478 V N 0.688 120.476 119.914 -0.210 0.000 2.588 478 V HA 0.270 4.390 4.120 -0.000 0.000 0.304 478 V C 0.050 176.093 176.094 -0.085 0.000 1.042 478 V CA -0.804 61.435 62.300 -0.102 0.000 0.877 478 V CB 1.840 33.634 31.823 -0.047 0.000 0.996 478 V HN 0.901 nan 8.190 nan 0.000 0.425 479 S N 2.722 118.386 115.700 -0.060 0.000 2.584 479 S HA 0.101 4.571 4.470 -0.000 0.000 0.270 479 S C 1.534 176.119 174.600 -0.025 0.000 1.346 479 S CA 0.204 58.379 58.200 -0.041 0.000 1.018 479 S CB 1.179 64.358 63.200 -0.034 0.000 0.899 479 S HN 1.204 nan 8.310 nan 0.000 0.542 480 S N 1.445 117.137 115.700 -0.013 0.000 2.382 480 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 480 S C 1.652 176.246 174.600 -0.010 0.000 1.027 480 S CA 1.138 59.337 58.200 -0.001 0.000 0.991 480 S CB -1.071 62.133 63.200 0.006 0.000 0.823 480 S HN 0.627 nan 8.310 nan 0.000 0.469 481 V N 1.884 121.785 119.914 -0.021 0.000 2.427 481 V HA -0.093 4.027 4.120 -0.000 0.000 0.248 481 V C 2.798 178.862 176.094 -0.049 0.000 1.051 481 V CA 1.896 64.174 62.300 -0.036 0.000 1.048 481 V CB -1.033 30.767 31.823 -0.038 0.000 0.666 481 V HN 0.544 nan 8.190 nan 0.000 0.456 482 S N -0.057 115.620 115.700 -0.039 0.000 2.402 482 S HA -0.073 4.397 4.470 -0.000 0.000 0.229 482 S C 1.932 176.514 174.600 -0.031 0.000 1.021 482 S CA 1.029 59.205 58.200 -0.040 0.000 0.974 482 S CB -0.203 62.977 63.200 -0.034 0.000 0.800 482 S HN 0.380 nan 8.310 nan 0.000 0.484 483 I N 1.332 121.892 120.570 -0.016 0.000 2.226 483 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 483 I C 2.277 178.392 176.117 -0.003 0.000 1.100 483 I CA 1.057 62.359 61.300 0.004 0.000 1.374 483 I CB -1.437 36.581 38.000 0.029 0.000 1.057 483 I HN 0.152 nan 8.210 nan 0.000 0.413 484 V N 0.937 120.840 119.914 -0.018 0.000 2.332 484 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 484 V C 2.559 178.622 176.094 -0.052 0.000 1.055 484 V CA 2.052 64.336 62.300 -0.027 0.000 1.038 484 V CB -0.709 31.084 31.823 -0.049 0.000 0.651 484 V HN 0.489 nan 8.190 nan 0.000 0.450 485 E N 0.337 120.471 120.200 -0.109 0.000 2.204 485 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 485 E C 2.197 178.828 176.600 0.052 0.000 0.989 485 E CA 1.147 57.455 56.400 -0.153 0.000 0.824 485 E CB -0.337 29.274 29.700 -0.148 0.000 0.756 485 E HN 0.594 nan 8.360 nan 0.000 0.477 486 G N 0.509 109.320 108.800 0.018 0.000 2.443 486 G HA2 -0.043 3.916 3.960 -0.000 0.000 0.219 486 G HA3 -0.043 3.916 3.960 -0.000 0.000 0.219 486 G C 0.723 175.633 174.900 0.016 0.000 1.131 486 G CA 0.509 45.613 45.100 0.007 0.000 0.775 486 G HN 0.351 nan 8.290 nan 0.000 0.547 487 G N -0.700 108.129 108.800 0.048 0.000 2.557 487 G HA2 0.574 4.534 3.960 -0.000 0.000 0.302 487 G HA3 0.574 4.534 3.960 -0.000 0.000 0.302 487 G C 0.016 174.961 174.900 0.074 0.000 1.311 487 G CA -0.012 45.105 45.100 0.029 0.000 1.030 487 G HN 0.491 nan 8.290 nan 0.000 0.509 488 A N -0.275 122.552 122.820 0.011 0.000 2.462 488 A HA 0.588 4.908 4.320 -0.000 0.000 0.243 488 A C -0.011 177.590 177.584 0.027 0.000 1.076 488 A CA 0.241 52.251 52.037 -0.045 0.000 0.773 488 A CB -0.244 18.726 19.000 -0.050 0.000 1.010 488 A HN 1.391 nan 8.150 nan 0.000 0.493 489 H N -1.714 117.347 119.070 -0.014 0.000 3.046 489 H HA 0.553 5.109 4.556 -0.000 0.000 0.363 489 H C -0.687 174.637 175.328 -0.008 0.000 1.203 489 H CA -0.524 55.519 56.048 -0.010 0.000 1.169 489 H CB 0.884 30.640 29.762 -0.010 0.000 1.851 489 H HN 0.608 nan 8.280 nan 0.000 0.546 490 D N 0.115 120.591 120.400 0.126 0.000 2.945 490 D HA -0.138 4.502 4.640 -0.000 0.000 0.225 490 D C -0.363 175.940 176.300 0.005 0.000 1.158 490 D CA 1.415 55.461 54.000 0.076 0.000 0.805 490 D CB -1.342 39.543 40.800 0.141 0.000 1.098 490 D HN 0.623 nan 8.370 nan 0.000 0.426 491 V N -3.286 116.619 119.914 -0.015 0.000 3.147 491 V HA 0.640 4.760 4.120 -0.000 0.000 0.306 491 V C -0.099 175.985 176.094 -0.016 0.000 1.209 491 V CA -1.149 61.134 62.300 -0.029 0.000 1.023 491 V CB 2.850 34.636 31.823 -0.062 0.000 1.059 491 V HN 0.005 nan 8.190 nan 0.000 0.435 492 I N 2.776 123.338 120.570 -0.013 0.000 2.297 492 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 492 I C -0.113 175.997 176.117 -0.012 0.000 1.033 492 I CA -0.816 60.480 61.300 -0.007 0.000 1.253 492 I CB 1.665 39.663 38.000 -0.003 0.000 1.396 492 I HN 0.499 nan 8.210 nan 0.000 0.476 493 V N 7.583 127.491 119.914 -0.011 0.000 2.485 493 V HA 0.022 4.142 4.120 -0.000 0.000 0.287 493 V C 0.698 176.787 176.094 -0.009 0.000 1.022 493 V CA -0.030 62.261 62.300 -0.014 0.000 1.067 493 V CB 0.561 32.377 31.823 -0.012 0.000 0.967 493 V HN 0.705 nan 8.190 nan 0.000 0.479 494 K N 0.000 120.394 120.400 -0.011 0.000 2.780 494 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 494 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 494 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 494 K HN 0.000 nan 8.250 nan 0.000 0.543