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_B 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 0.000 177.457 177.584 -0.212 0.000 1.274 2 A CA 0.000 51.949 52.037 -0.148 0.000 0.836 2 A CB 0.000 18.853 19.000 -0.244 0.000 0.831 3 K N 0.728 120.915 120.400 -0.356 0.000 2.221 3 K HA 0.708 5.027 4.320 -0.000 0.000 0.258 3 K C -1.647 174.599 176.600 -0.589 0.000 0.944 3 K CA -0.300 55.784 56.287 -0.337 0.000 0.823 3 K CB 0.870 33.206 32.500 -0.274 0.000 1.113 3 K HN 0.623 nan 8.250 nan 0.000 0.431 4 Y N 1.384 121.548 120.300 -0.227 0.000 2.659 4 Y HA 0.415 4.964 4.550 -0.000 0.000 0.333 4 Y C -0.758 174.912 175.900 -0.384 0.000 1.064 4 Y CA -0.694 57.312 58.100 -0.157 0.000 1.141 4 Y CB 1.231 39.673 38.460 -0.030 0.000 1.316 4 Y HN 0.425 nan 8.280 nan 0.000 0.509 5 Y N -0.483 119.921 120.300 0.174 0.000 2.562 5 Y HA 0.326 4.876 4.550 -0.000 0.000 0.343 5 Y C 0.751 176.701 175.900 0.083 0.000 1.025 5 Y CA -1.233 56.924 58.100 0.095 0.000 1.082 5 Y CB 1.085 39.579 38.460 0.056 0.000 1.264 5 Y HN 0.523 nan 8.280 nan 0.000 0.478 6 N N 0.469 119.291 118.700 0.203 0.000 2.331 6 N HA -0.055 4.685 4.740 -0.000 0.000 0.180 6 N C -0.324 175.259 175.510 0.121 0.000 1.019 6 N CA 0.977 54.103 53.050 0.128 0.000 0.881 6 N CB 0.308 38.853 38.487 0.096 0.000 0.972 6 N HN 0.634 nan 8.380 nan 0.000 0.435 7 E N 0.169 120.455 120.200 0.143 0.000 2.343 7 E HA 0.401 4.751 4.350 -0.000 0.000 0.270 7 E C -2.289 174.337 176.600 0.044 0.000 0.895 7 E CA -1.598 54.864 56.400 0.103 0.000 0.767 7 E CB 2.106 31.884 29.700 0.131 0.000 1.248 7 E HN 0.024 nan 8.360 nan 0.000 0.440 8 P HA 0.232 nan 4.420 nan 0.000 0.276 8 P C 0.026 177.104 177.300 -0.370 0.000 1.252 8 P CA -0.454 62.542 63.100 -0.174 0.000 0.802 8 P CB 0.508 32.094 31.700 -0.190 0.000 1.035 9 C N 0.792 119.884 119.300 -0.346 0.000 2.534 9 C HA 0.608 5.068 4.460 -0.000 0.000 0.385 9 C C 0.244 174.939 174.990 -0.492 0.000 1.264 9 C CA -0.381 58.445 59.018 -0.320 0.000 2.342 9 C CB -0.962 26.650 27.740 -0.213 0.000 2.564 9 C HN 0.627 nan 8.230 nan 0.000 0.603 10 H N -1.091 117.973 119.070 -0.011 0.000 2.907 10 H HA 0.804 5.360 4.556 -0.000 0.000 0.361 10 H C 0.063 175.405 175.328 0.023 0.000 1.194 10 H CA -0.237 55.819 56.048 0.014 0.000 1.152 10 H CB 1.870 31.646 29.762 0.022 0.000 1.867 10 H HN 0.940 nan 8.280 nan 0.000 0.561 11 T N -0.843 113.815 114.554 0.174 0.000 2.804 11 T HA 0.244 4.593 4.350 -0.000 0.000 0.290 11 T C 0.738 175.498 174.700 0.100 0.000 1.099 11 T CA -0.670 61.388 62.100 -0.069 0.000 1.011 11 T CB 0.459 69.187 68.868 -0.234 0.000 1.291 11 T HN 0.493 nan 8.240 nan 0.000 0.523 12 F N 1.095 121.034 119.950 -0.018 0.000 2.063 12 F HA -0.276 4.250 4.527 -0.001 0.000 0.296 12 F C 2.450 178.276 175.800 0.042 0.000 1.093 12 F CA 2.025 59.910 58.000 -0.191 0.000 1.229 12 F CB -0.432 37.999 39.000 -0.949 0.000 0.971 12 F HN 0.599 nan 8.300 nan 0.000 0.491 13 N N -0.242 118.615 118.700 0.261 0.000 2.430 13 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 13 N C 1.015 176.712 175.510 0.313 0.000 1.032 13 N CA 0.809 54.113 53.050 0.423 0.000 0.893 13 N CB -0.194 38.511 38.487 0.363 0.000 0.957 13 N HN 0.501 nan 8.380 nan 0.000 0.442 14 E N -0.712 119.617 120.200 0.216 0.000 2.479 14 E HA 0.011 4.361 4.350 -0.000 0.000 0.193 14 E C -0.636 175.856 176.600 -0.179 0.000 1.049 14 E CA 0.211 56.594 56.400 -0.028 0.000 0.870 14 E CB 0.339 29.920 29.700 -0.199 0.000 0.944 14 E HN 0.357 nan 8.360 nan 0.000 0.492 15 Y N 0.010 120.404 120.300 0.156 0.000 2.549 15 Y HA 0.563 5.113 4.550 -0.000 0.000 0.339 15 Y C -0.065 175.938 175.900 0.171 0.000 1.053 15 Y CA -0.909 57.272 58.100 0.135 0.000 1.105 15 Y CB 1.485 40.030 38.460 0.143 0.000 1.258 15 Y HN -0.199 nan 8.280 nan 0.000 0.478 16 L N 2.171 123.558 121.223 0.273 0.000 2.424 16 L HA 0.515 4.855 4.340 -0.000 0.000 0.258 16 L C -1.374 175.578 176.870 0.137 0.000 0.995 16 L CA -0.878 54.056 54.840 0.157 0.000 0.821 16 L CB 2.599 44.692 42.059 0.057 0.000 1.383 16 L HN 0.436 nan 8.230 nan 0.000 0.410 17 L N 2.772 124.051 121.223 0.094 0.000 2.307 17 L HA 0.501 4.841 4.340 -0.000 0.000 0.282 17 L C -0.505 176.389 176.870 0.040 0.000 1.051 17 L CA -0.392 54.491 54.840 0.071 0.000 0.804 17 L CB 1.666 43.762 42.059 0.062 0.000 1.197 17 L HN 0.400 nan 8.230 nan 0.000 0.431 18 I N 4.746 125.338 120.570 0.037 0.000 2.312 18 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 18 I C -2.001 174.127 176.117 0.018 0.000 1.008 18 I CA -1.899 59.414 61.300 0.023 0.000 1.226 18 I CB 1.354 39.368 38.000 0.023 0.000 1.371 18 I HN 0.300 nan 8.210 nan 0.000 0.468 19 P HA 0.021 nan 4.420 nan 0.000 0.265 19 P C 0.195 177.501 177.300 0.010 0.000 1.187 19 P CA 0.103 63.208 63.100 0.009 0.000 0.766 19 P CB 0.668 32.370 31.700 0.004 0.000 0.820 20 G N 1.647 110.453 108.800 0.010 0.000 2.828 20 G HA2 0.481 4.441 3.960 -0.000 0.000 0.244 20 G HA3 0.481 4.441 3.960 -0.000 0.000 0.244 20 G C -1.053 173.852 174.900 0.007 0.000 1.365 20 G CA -0.597 44.509 45.100 0.010 0.000 1.041 20 G HN 0.519 nan 8.290 nan 0.000 0.560 21 L N 0.639 121.866 121.223 0.007 0.000 2.410 21 L HA 0.501 4.841 4.340 -0.000 0.000 0.273 21 L C 0.127 177.000 176.870 0.004 0.000 1.144 21 L CA -0.006 54.837 54.840 0.005 0.000 0.863 21 L CB 0.997 43.059 42.059 0.005 0.000 1.140 21 L HN 0.197 nan 8.230 nan 0.000 0.463 22 S N 3.163 118.865 115.700 0.003 0.000 2.422 22 S HA 0.496 4.966 4.470 -0.000 0.000 0.308 22 S C 0.061 174.662 174.600 0.002 0.000 1.097 22 S CA -0.479 57.722 58.200 0.002 0.000 1.099 22 S CB 0.798 63.999 63.200 0.001 0.000 0.976 22 S HN 0.856 nan 8.310 nan 0.000 0.471 23 T N -0.840 113.715 114.554 0.002 0.000 2.847 23 T HA 0.300 4.650 4.350 -0.000 0.000 0.279 23 T C 1.744 176.444 174.700 0.000 0.000 0.984 23 T CA -0.502 61.598 62.100 0.001 0.000 0.988 23 T CB 0.559 69.428 68.868 0.002 0.000 1.040 23 T HN 0.418 nan 8.240 nan 0.000 0.528 24 V N -0.893 119.021 119.914 0.000 0.000 2.720 24 V HA -0.076 4.043 4.120 -0.000 0.000 0.256 24 V C 1.624 177.717 176.094 -0.001 0.000 1.082 24 V CA 1.852 64.151 62.300 -0.001 0.000 1.101 24 V CB -1.561 30.262 31.823 -0.001 0.000 0.693 24 V HN 0.970 nan 8.190 nan 0.000 0.479 25 D N -0.986 119.414 120.400 -0.001 0.000 2.340 25 D HA 0.022 4.661 4.640 -0.000 0.000 0.220 25 D C 0.806 177.105 176.300 -0.001 0.000 1.039 25 D CA 0.200 54.199 54.000 -0.001 0.000 0.866 25 D CB -0.825 39.975 40.800 -0.001 0.000 0.913 25 D HN 0.472 nan 8.370 nan 0.000 0.523 26 C N 1.936 121.236 119.300 -0.000 0.000 2.756 26 C HA 0.344 4.804 4.460 -0.000 0.000 0.504 26 C C 0.197 175.187 174.990 -0.001 0.000 1.028 26 C CA -0.861 58.157 59.018 -0.000 0.000 1.167 26 C CB -2.285 25.455 27.740 0.001 0.000 1.444 26 C HN 0.353 nan 8.230 nan 0.000 0.577 27 I N 2.881 123.450 120.570 -0.001 0.000 2.412 27 I HA 0.265 4.435 4.170 -0.000 0.000 0.296 27 I C -1.470 174.646 176.117 -0.002 0.000 0.987 27 I CA -2.010 59.289 61.300 -0.002 0.000 1.180 27 I CB 1.875 39.873 38.000 -0.002 0.000 1.340 27 I HN 0.102 nan 8.210 nan 0.000 0.455 28 P HA -0.219 nan 4.420 nan 0.000 0.217 28 P C 1.500 178.798 177.300 -0.002 0.000 1.151 28 P CA 1.419 64.518 63.100 -0.002 0.000 0.849 28 P CB 0.127 31.826 31.700 -0.002 0.000 0.787 29 S N -1.904 113.794 115.700 -0.003 0.000 2.447 29 S HA -0.080 4.390 4.470 -0.000 0.000 0.233 29 S C 1.634 176.232 174.600 -0.004 0.000 1.006 29 S CA 0.956 59.154 58.200 -0.003 0.000 0.957 29 S CB -1.008 62.190 63.200 -0.003 0.000 0.773 29 S HN 0.088 nan 8.310 nan 0.000 0.507 30 N N 1.111 119.809 118.700 -0.003 0.000 2.336 30 N HA 0.201 4.941 4.740 -0.000 0.000 0.189 30 N C -0.325 175.183 175.510 -0.004 0.000 1.113 30 N CA 0.069 53.117 53.050 -0.004 0.000 0.858 30 N CB 0.203 38.688 38.487 -0.004 0.000 0.970 30 N HN 0.277 nan 8.380 nan 0.000 0.471 31 V N 2.276 122.188 119.914 -0.003 0.000 2.521 31 V HA 0.034 4.154 4.120 -0.000 0.000 0.286 31 V C 0.434 176.525 176.094 -0.004 0.000 1.034 31 V CA -0.507 61.791 62.300 -0.003 0.000 1.045 31 V CB 0.713 32.535 31.823 -0.001 0.000 0.974 31 V HN 0.172 nan 8.190 nan 0.000 0.480 32 N N 4.893 123.590 118.700 -0.006 0.000 2.457 32 N HA 0.250 4.990 4.740 -0.000 0.000 0.250 32 N C -0.125 175.382 175.510 -0.006 0.000 0.982 32 N CA -0.525 52.520 53.050 -0.008 0.000 0.941 32 N CB 1.430 39.909 38.487 -0.012 0.000 1.120 32 N HN 0.414 nan 8.380 nan 0.000 0.505 33 L N 1.882 123.102 121.223 -0.004 0.000 2.629 33 L HA 0.311 4.650 4.340 -0.000 0.000 0.230 33 L C 0.351 177.222 176.870 0.001 0.000 1.151 33 L CA 0.213 55.053 54.840 0.001 0.000 0.924 33 L CB -1.100 40.961 42.059 0.003 0.000 1.137 33 L HN 0.428 nan 8.230 nan 0.000 0.457 34 S N -0.604 115.091 115.700 -0.008 0.000 2.568 34 S HA 0.317 4.787 4.470 -0.000 0.000 0.282 34 S C 0.503 175.101 174.600 -0.004 0.000 1.338 34 S CA 0.229 58.419 58.200 -0.015 0.000 1.045 34 S CB 0.816 63.998 63.200 -0.030 0.000 0.873 34 S HN 0.344 nan 8.310 nan 0.000 0.516 35 T N 3.061 117.614 114.554 -0.002 0.000 3.012 35 T HA 0.455 4.805 4.350 -0.000 0.000 0.330 35 T C -3.063 171.657 174.700 0.034 0.000 1.321 35 T CA -1.514 60.610 62.100 0.040 0.000 1.067 35 T CB 1.624 70.551 68.868 0.098 0.000 1.235 35 T HN 0.306 nan 8.240 nan 0.000 0.479 36 P HA 0.260 nan 4.420 nan 0.000 0.275 36 P C 0.158 177.554 177.300 0.161 0.000 1.227 36 P CA -0.426 62.756 63.100 0.137 0.000 0.781 36 P CB 1.383 33.267 31.700 0.307 0.000 0.906 37 L N 4.328 125.574 121.223 0.039 0.000 2.425 37 L HA 0.125 4.465 4.340 -0.000 0.000 0.215 37 L C 0.543 177.515 176.870 0.170 0.000 1.065 37 L CA 0.977 55.739 54.840 -0.130 0.000 0.842 37 L CB 0.261 42.143 42.059 -0.295 0.000 1.033 37 L HN 0.300 nan 8.230 nan 0.000 0.474 38 V N -2.235 117.842 119.914 0.270 0.000 2.914 38 V HA 0.435 4.554 4.120 -0.000 0.000 0.314 38 V C -0.372 175.970 176.094 0.412 0.000 1.084 38 V CA -1.199 61.317 62.300 0.360 0.000 0.963 38 V CB 1.301 33.293 31.823 0.282 0.000 1.025 38 V HN 0.347 nan 8.190 nan 0.000 0.432 39 K N 2.327 122.922 120.400 0.325 0.000 2.469 39 K HA 0.400 4.720 4.320 -0.000 0.000 0.274 39 K C -0.722 176.079 176.600 0.335 0.000 0.983 39 K CA 0.162 56.595 56.287 0.244 0.000 0.974 39 K CB 0.229 32.809 32.500 0.134 0.000 0.913 39 K HN 0.960 nan 8.250 nan 0.000 0.493 40 F N -2.322 117.766 119.950 0.230 0.000 2.685 40 F HA 0.348 4.875 4.527 -0.000 0.000 0.315 40 F C -0.964 174.974 175.800 0.230 0.000 1.126 40 F CA -1.548 56.564 58.000 0.187 0.000 0.950 40 F CB 1.086 40.173 39.000 0.144 0.000 1.360 40 F HN 0.285 nan 8.300 nan 0.000 0.469 41 Q N 1.910 121.948 119.800 0.396 0.000 2.259 41 Q HA 0.190 4.530 4.340 -0.000 0.000 0.246 41 Q C -0.478 175.769 176.000 0.411 0.000 0.920 41 Q CA -0.629 55.352 55.803 0.297 0.000 0.895 41 Q CB 1.804 30.666 28.738 0.207 0.000 1.220 41 Q HN 0.799 nan 8.270 nan 0.000 0.439 42 K N 0.025 120.641 120.400 0.361 0.000 2.550 42 K HA -0.029 4.291 4.320 -0.000 0.000 0.280 42 K C 0.751 177.525 176.600 0.291 0.000 0.987 42 K CA 1.294 57.828 56.287 0.412 0.000 1.048 42 K CB -0.061 32.550 32.500 0.185 0.000 0.879 42 K HN 0.827 nan 8.250 nan 0.000 0.491 43 G N 2.191 111.164 108.800 0.289 0.000 2.253 43 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.251 43 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.251 43 G C 0.027 175.008 174.900 0.136 0.000 0.998 43 G CA 0.517 45.720 45.100 0.172 0.000 0.621 43 G HN 0.657 nan 8.290 nan 0.000 0.524 44 Q N -0.460 119.461 119.800 0.201 0.000 2.427 44 Q HA 0.685 5.025 4.340 -0.000 0.000 0.232 44 Q C -0.105 175.801 176.000 -0.156 0.000 1.018 44 Q CA -0.713 55.141 55.803 0.085 0.000 0.965 44 Q CB 0.993 29.820 28.738 0.149 0.000 1.232 44 Q HN 0.406 nan 8.270 nan 0.000 0.510 45 Q N 0.212 119.850 119.800 -0.269 0.000 2.301 45 Q HA 0.350 4.690 4.340 -0.000 0.000 0.267 45 Q C -0.875 174.806 176.000 -0.531 0.000 1.035 45 Q CA -0.400 55.079 55.803 -0.539 0.000 0.856 45 Q CB 2.281 30.849 28.738 -0.283 0.000 1.337 45 Q HN 0.502 nan 8.270 nan 0.000 0.450 46 S N 0.629 115.910 115.700 -0.698 0.000 2.579 46 S HA -0.014 4.456 4.470 -0.000 0.000 0.275 46 S C 0.700 175.259 174.600 -0.067 0.000 1.345 46 S CA 0.051 58.134 58.200 -0.194 0.000 1.031 46 S CB 0.549 63.736 63.200 -0.022 0.000 0.892 46 S HN 0.611 nan 8.310 nan 0.000 0.529 47 E N 2.010 122.233 120.200 0.038 0.000 2.347 47 E HA 0.091 4.441 4.350 -0.000 0.000 0.196 47 E C -0.251 176.351 176.600 0.004 0.000 1.008 47 E CA 0.728 57.142 56.400 0.023 0.000 0.852 47 E CB 0.055 29.788 29.700 0.055 0.000 0.783 47 E HN 0.560 nan 8.360 nan 0.000 0.505 48 I N 1.640 122.215 120.570 0.009 0.000 2.468 48 I HA 0.239 4.408 4.170 -0.000 0.000 0.285 48 I C -0.829 175.261 176.117 -0.045 0.000 1.039 48 I CA -0.662 60.625 61.300 -0.021 0.000 1.074 48 I CB 1.560 39.551 38.000 -0.016 0.000 1.228 48 I HN -0.109 nan 8.210 nan 0.000 0.436 49 N N 7.305 125.966 118.700 -0.065 0.000 2.314 49 N HA 0.570 5.310 4.740 -0.000 0.000 0.294 49 N C -0.847 174.614 175.510 -0.081 0.000 1.029 49 N CA -0.583 52.422 53.050 -0.074 0.000 0.845 49 N CB 2.903 41.344 38.487 -0.078 0.000 1.321 49 N HN 0.370 nan 8.380 nan 0.000 0.481 50 L N 1.548 122.712 121.223 -0.097 0.000 2.439 50 L HA 0.344 4.684 4.340 -0.000 0.000 0.259 50 L C 1.673 178.510 176.870 -0.054 0.000 1.129 50 L CA -0.417 54.367 54.840 -0.093 0.000 0.803 50 L CB 1.003 42.983 42.059 -0.130 0.000 1.161 50 L HN 0.390 nan 8.230 nan 0.000 0.462 51 K N 1.257 121.633 120.400 -0.040 0.000 2.323 51 K HA 0.227 4.547 4.320 -0.000 0.000 0.197 51 K C 0.035 176.628 176.600 -0.012 0.000 1.043 51 K CA 0.577 56.851 56.287 -0.023 0.000 0.997 51 K CB 0.309 32.800 32.500 -0.016 0.000 0.807 51 K HN 0.514 nan 8.250 nan 0.000 0.497 52 I N -2.398 118.167 120.570 -0.008 0.000 2.769 52 I HA 0.333 4.503 4.170 -0.000 0.000 0.298 52 I C -2.670 173.459 176.117 0.021 0.000 1.128 52 I CA -2.677 58.629 61.300 0.011 0.000 1.031 52 I CB 2.554 40.569 38.000 0.025 0.000 1.235 52 I HN -0.245 nan 8.210 nan 0.000 0.423 53 P HA 0.236 nan 4.420 nan 0.000 0.243 53 P C -0.719 176.659 177.300 0.130 0.000 1.668 53 P CA 0.179 63.336 63.100 0.095 0.000 0.898 53 P CB -0.098 31.660 31.700 0.097 0.000 1.637 54 L N 0.664 121.959 121.223 0.120 0.000 2.341 54 L HA 0.589 4.929 4.340 -0.000 0.000 0.278 54 L C 0.290 177.293 176.870 0.221 0.000 1.005 54 L CA -1.186 53.774 54.840 0.200 0.000 0.818 54 L CB 2.415 44.625 42.059 0.252 0.000 1.259 54 L HN -0.186 nan 8.230 nan 0.000 0.418 55 V N -0.211 119.876 119.914 0.289 0.000 2.789 55 V HA 0.721 4.840 4.120 -0.000 0.000 0.311 55 V C -0.004 176.244 176.094 0.257 0.000 1.073 55 V CA -0.604 61.829 62.300 0.221 0.000 0.921 55 V CB 1.873 33.887 31.823 0.318 0.000 1.009 55 V HN 0.807 nan 8.190 nan 0.000 0.426 56 S N 3.559 119.262 115.700 0.005 0.000 2.562 56 S HA 0.817 5.287 4.470 -0.000 0.000 0.275 56 S C 0.485 175.187 174.600 0.170 0.000 1.281 56 S CA -0.068 58.109 58.200 -0.038 0.000 1.045 56 S CB 1.263 64.179 63.200 -0.474 0.000 0.962 56 S HN 2.169 nan 8.310 nan 0.000 0.503 57 A N 2.557 125.493 122.820 0.193 0.000 2.507 57 A HA 0.328 4.648 4.320 -0.000 0.000 0.235 57 A C 0.583 178.257 177.584 0.151 0.000 1.070 57 A CA -0.511 51.621 52.037 0.158 0.000 0.768 57 A CB -0.493 18.600 19.000 0.154 0.000 1.011 57 A HN 0.907 nan 8.150 nan 0.000 0.502 58 I N 2.076 122.722 120.570 0.127 0.000 2.270 58 I HA 0.103 4.273 4.170 -0.000 0.000 0.294 58 I C -0.165 176.028 176.117 0.127 0.000 1.164 58 I CA 0.681 62.077 61.300 0.159 0.000 1.680 58 I CB -1.102 36.960 38.000 0.103 0.000 1.494 58 I HN 0.506 nan 8.210 nan 0.000 0.767 59 M N 2.145 121.805 119.600 0.100 0.000 2.501 59 M HA 0.306 4.786 4.480 -0.000 0.000 0.293 59 M C 0.667 176.761 176.300 -0.344 0.000 1.192 59 M CA -0.580 54.677 55.300 -0.072 0.000 0.886 59 M CB 2.628 35.170 32.600 -0.097 0.000 1.710 59 M HN 0.225 nan 8.290 nan 0.000 0.457 60 Q N 0.355 119.735 119.800 -0.699 0.000 2.096 60 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 60 Q C 1.515 176.985 176.000 -0.883 0.000 0.982 60 Q CA 1.957 56.951 55.803 -1.347 0.000 0.850 60 Q CB -0.208 28.130 28.738 -0.667 0.000 0.901 60 Q HN 0.860 nan 8.270 nan 0.000 0.422 61 S N -1.114 114.028 115.700 -0.930 0.000 2.671 61 S HA 0.143 4.613 4.470 -0.000 0.000 0.220 61 S C 1.247 175.642 174.600 -0.341 0.000 0.951 61 S CA -0.077 57.594 58.200 -0.882 0.000 0.932 61 S CB 0.511 62.824 63.200 -1.478 0.000 0.777 61 S HN 0.097 nan 8.310 nan 0.000 0.508 62 V N -0.304 119.477 119.914 -0.221 0.000 3.658 62 V HA 0.260 4.379 4.120 -0.000 0.000 0.197 62 V C 0.639 176.729 176.094 -0.007 0.000 1.295 62 V CA 0.147 62.410 62.300 -0.062 0.000 1.298 62 V CB -0.277 31.558 31.823 0.019 0.000 1.347 62 V HN 0.356 nan 8.190 nan 0.000 0.548 63 S N 1.949 117.685 115.700 0.059 0.000 3.869 63 S HA 0.587 5.057 4.470 -0.000 0.000 0.241 63 S C 0.341 175.081 174.600 0.233 0.000 1.363 63 S CA 0.157 58.425 58.200 0.114 0.000 0.894 63 S CB 0.116 63.400 63.200 0.140 0.000 1.519 63 S HN 0.615 nan 8.310 nan 0.000 0.470 64 G N 1.184 110.077 108.800 0.154 0.000 2.642 64 G HA2 0.378 4.338 3.960 -0.000 0.000 0.291 64 G HA3 0.378 4.338 3.960 -0.000 0.000 0.291 64 G C 0.483 175.413 174.900 0.050 0.000 1.345 64 G CA -0.640 44.570 45.100 0.183 0.000 1.043 64 G HN 0.485 nan 8.290 nan 0.000 0.528 65 E N -0.237 119.981 120.200 0.030 0.000 2.058 65 E HA -0.141 4.208 4.350 -0.000 0.000 0.194 65 E C 2.319 178.863 176.600 -0.094 0.000 0.997 65 E CA 1.118 57.498 56.400 -0.033 0.000 0.801 65 E CB -0.027 29.666 29.700 -0.010 0.000 0.746 65 E HN 0.405 nan 8.360 nan 0.000 0.450 66 K N 0.217 120.578 120.400 -0.065 0.000 2.057 66 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 66 K C 2.167 178.695 176.600 -0.120 0.000 1.049 66 K CA 1.368 57.595 56.287 -0.101 0.000 0.931 66 K CB -0.171 32.308 32.500 -0.035 0.000 0.714 66 K HN 0.058 nan 8.250 nan 0.000 0.440 67 M N 1.245 120.798 119.600 -0.078 0.000 2.086 67 M HA -0.084 4.396 4.480 -0.000 0.000 0.261 67 M C 2.064 178.256 176.300 -0.181 0.000 1.067 67 M CA 1.692 56.931 55.300 -0.102 0.000 1.116 67 M CB -0.417 32.138 32.600 -0.076 0.000 1.348 67 M HN 0.114 nan 8.290 nan 0.000 0.407 68 A N 0.155 122.873 122.820 -0.171 0.000 1.908 68 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 68 A C 2.225 179.635 177.584 -0.289 0.000 1.181 68 A CA 2.142 54.054 52.037 -0.207 0.000 0.627 68 A CB -1.166 17.741 19.000 -0.155 0.000 0.818 68 A HN 0.622 nan 8.150 nan 0.000 0.445 69 I N -0.508 119.856 120.570 -0.343 0.000 2.202 69 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 69 I C 2.999 178.782 176.117 -0.557 0.000 1.091 69 I CA 1.010 61.980 61.300 -0.550 0.000 1.368 69 I CB -0.385 37.224 38.000 -0.652 0.000 1.058 69 I HN 0.351 nan 8.210 nan 0.000 0.410 70 A N 0.633 123.239 122.820 -0.357 0.000 1.902 70 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 70 A C 2.236 179.681 177.584 -0.232 0.000 1.181 70 A CA 1.623 53.504 52.037 -0.259 0.000 0.623 70 A CB -0.781 18.126 19.000 -0.155 0.000 0.818 70 A HN 0.381 nan 8.150 nan 0.000 0.443 71 L N -0.460 120.626 121.223 -0.228 0.000 2.109 71 L HA 0.073 4.413 4.340 -0.000 0.000 0.207 71 L C 2.651 179.400 176.870 -0.201 0.000 1.086 71 L CA 1.965 56.696 54.840 -0.183 0.000 0.760 71 L CB -0.881 41.020 42.059 -0.262 0.000 0.910 71 L HN 0.332 nan 8.230 nan 0.000 0.437 72 A N -0.358 122.286 122.820 -0.294 0.000 1.933 72 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 72 A C 2.409 179.834 177.584 -0.266 0.000 1.175 72 A CA 1.735 53.607 52.037 -0.276 0.000 0.628 72 A CB -0.543 18.253 19.000 -0.339 0.000 0.814 72 A HN 0.488 nan 8.150 nan 0.000 0.444 73 R N -0.429 119.814 120.500 -0.429 0.000 2.120 73 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 73 R C 1.255 177.502 176.300 -0.088 0.000 1.123 73 R CA 1.301 57.254 56.100 -0.245 0.000 0.975 73 R CB -0.133 30.009 30.300 -0.265 0.000 0.866 73 R HN 0.440 nan 8.270 nan 0.000 0.446 74 E N -0.906 119.238 120.200 -0.094 0.000 2.489 74 E HA 0.062 4.412 4.350 -0.000 0.000 0.193 74 E C 1.065 177.653 176.600 -0.021 0.000 1.057 74 E CA 0.684 57.061 56.400 -0.039 0.000 0.866 74 E CB 0.905 30.593 29.700 -0.021 0.000 0.916 74 E HN 0.554 nan 8.360 nan 0.000 0.500 75 G N 0.221 109.001 108.800 -0.035 0.000 2.184 75 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.206 75 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.206 75 G C 0.659 175.534 174.900 -0.041 0.000 0.995 75 G CA -0.062 45.022 45.100 -0.026 0.000 0.651 75 G HN 0.552 nan 8.290 nan 0.000 0.511 76 G N -0.816 107.954 108.800 -0.051 0.000 2.782 76 G HA2 0.796 4.756 3.960 -0.000 0.000 0.201 76 G HA3 0.796 4.756 3.960 -0.000 0.000 0.201 76 G C -0.511 174.311 174.900 -0.129 0.000 1.374 76 G CA -0.259 44.803 45.100 -0.064 0.000 1.039 76 G HN 1.122 nan 8.290 nan 0.000 0.576 77 I N -1.193 119.283 120.570 -0.157 0.000 2.787 77 I HA 0.460 4.630 4.170 -0.000 0.000 0.294 77 I C -1.028 174.944 176.117 -0.242 0.000 1.365 77 I CA -0.548 60.609 61.300 -0.238 0.000 1.029 77 I CB 2.171 39.978 38.000 -0.322 0.000 1.313 77 I HN 0.455 nan 8.210 nan 0.000 0.431 78 S N 5.376 120.904 115.700 -0.286 0.000 2.549 78 S HA 0.619 5.089 4.470 -0.000 0.000 0.297 78 S C -1.012 173.428 174.600 -0.266 0.000 1.115 78 S CA -0.318 57.765 58.200 -0.194 0.000 1.059 78 S CB 1.286 64.379 63.200 -0.179 0.000 1.046 78 S HN 0.358 nan 8.310 nan 0.000 0.506 79 F N 2.496 122.434 119.950 -0.021 0.000 2.293 79 F HA 0.384 4.911 4.527 -0.001 0.000 0.370 79 F C 0.268 176.089 175.800 0.035 0.000 1.090 79 F CA -0.923 57.091 58.000 0.022 0.000 1.133 79 F CB 0.376 39.418 39.000 0.070 0.000 1.360 79 F HN 0.331 nan 8.300 nan 0.000 0.489 80 I N 4.508 125.129 120.570 0.085 0.000 2.906 80 I HA -0.202 3.968 4.170 -0.000 0.000 0.301 80 I C 0.587 176.748 176.117 0.073 0.000 1.221 80 I CA 0.122 61.445 61.300 0.038 0.000 1.435 80 I CB -0.906 37.041 38.000 -0.087 0.000 1.345 80 I HN 0.385 nan 8.210 nan 0.000 0.558 81 F N 3.978 123.959 119.950 0.051 0.000 2.602 81 F HA 0.420 4.947 4.527 -0.000 0.000 0.367 81 F C 1.262 177.082 175.800 0.033 0.000 1.126 81 F CA -0.507 57.519 58.000 0.043 0.000 1.321 81 F CB 0.086 39.102 39.000 0.027 0.000 1.094 81 F HN 0.515 nan 8.300 nan 0.000 0.594 82 G N 0.820 109.701 108.800 0.134 0.000 3.088 82 G HA2 0.024 3.984 3.960 -0.000 0.000 0.217 82 G HA3 0.024 3.984 3.960 -0.000 0.000 0.217 82 G C 0.337 175.275 174.900 0.064 0.000 1.159 82 G CA 0.220 45.332 45.100 0.021 0.000 0.760 82 G HN 0.800 nan 8.290 nan 0.000 0.550 83 S N 0.642 116.483 115.700 0.234 0.000 4.069 83 S HA 0.444 4.914 4.470 -0.000 0.000 0.192 83 S C 0.117 174.891 174.600 0.289 0.000 1.441 83 S CA -0.558 57.761 58.200 0.198 0.000 0.994 83 S CB -0.508 62.805 63.200 0.188 0.000 1.456 83 S HN 0.704 nan 8.310 nan 0.000 0.458 84 Q N -0.770 119.119 119.800 0.148 0.000 2.804 84 Q HA 0.482 4.822 4.340 -0.000 0.000 0.302 84 Q C -0.959 175.057 176.000 0.027 0.000 0.885 84 Q CA -1.148 54.728 55.803 0.122 0.000 0.759 84 Q CB 0.313 29.112 28.738 0.101 0.000 1.465 84 Q HN 0.333 nan 8.270 nan 0.000 0.432 85 S N -0.044 115.672 115.700 0.026 0.000 2.573 85 S HA 0.160 4.629 4.470 -0.000 0.000 0.277 85 S C 1.175 175.761 174.600 -0.024 0.000 1.346 85 S CA -0.367 57.836 58.200 0.006 0.000 1.034 85 S CB 0.101 63.310 63.200 0.014 0.000 0.879 85 S HN 0.612 nan 8.310 nan 0.000 0.528 86 I N 1.251 121.808 120.570 -0.022 0.000 2.163 86 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 86 I C 2.517 178.617 176.117 -0.028 0.000 1.085 86 I CA 1.694 62.977 61.300 -0.028 0.000 1.347 86 I CB -0.578 37.411 38.000 -0.019 0.000 1.044 86 I HN 0.666 nan 8.210 nan 0.000 0.408 87 E N 0.931 121.120 120.200 -0.019 0.000 2.058 87 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 87 E C 2.337 178.922 176.600 -0.025 0.000 0.997 87 E CA 1.927 58.316 56.400 -0.018 0.000 0.801 87 E CB -0.411 29.283 29.700 -0.010 0.000 0.746 87 E HN 0.556 nan 8.360 nan 0.000 0.450 88 S N 0.209 115.892 115.700 -0.028 0.000 2.383 88 S HA -0.238 4.232 4.470 -0.000 0.000 0.227 88 S C 2.113 176.661 174.600 -0.086 0.000 1.026 88 S CA 1.262 59.440 58.200 -0.037 0.000 0.981 88 S CB -0.258 62.930 63.200 -0.019 0.000 0.818 88 S HN 0.299 nan 8.310 nan 0.000 0.472 89 Q N 1.441 121.168 119.800 -0.122 0.000 2.079 89 Q HA 0.002 4.341 4.340 -0.000 0.000 0.200 89 Q C 2.293 178.238 176.000 -0.093 0.000 0.974 89 Q CA 1.263 56.960 55.803 -0.177 0.000 0.840 89 Q CB -0.584 28.046 28.738 -0.180 0.000 0.898 89 Q HN 0.683 nan 8.270 nan 0.000 0.430 90 A N 0.863 123.654 122.820 -0.049 0.000 1.933 90 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 90 A C 2.279 179.875 177.584 0.019 0.000 1.175 90 A CA 1.697 53.728 52.037 -0.010 0.000 0.628 90 A CB -0.949 18.046 19.000 -0.008 0.000 0.814 90 A HN 0.568 nan 8.150 nan 0.000 0.444 91 A N -0.641 122.181 122.820 0.003 0.000 1.933 91 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 91 A C 2.261 179.882 177.584 0.061 0.000 1.175 91 A CA 1.768 53.827 52.037 0.036 0.000 0.628 91 A CB -0.511 18.497 19.000 0.013 0.000 0.814 91 A HN 0.537 nan 8.150 nan 0.000 0.444 92 M N -0.842 118.760 119.600 0.004 0.000 2.099 92 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 92 M C 2.152 178.457 176.300 0.008 0.000 1.067 92 M CA 1.392 56.688 55.300 -0.007 0.000 1.124 92 M CB -0.471 32.082 32.600 -0.079 0.000 1.353 92 M HN 0.264 nan 8.290 nan 0.000 0.410 93 V N -0.474 119.441 119.914 0.001 0.000 2.287 93 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 93 V C 2.241 178.363 176.094 0.047 0.000 1.053 93 V CA 2.390 64.694 62.300 0.006 0.000 1.027 93 V CB -1.002 30.823 31.823 0.003 0.000 0.646 93 V HN 0.484 nan 8.190 nan 0.000 0.447 94 H N 0.500 119.569 119.070 -0.001 0.000 2.352 94 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 94 H C 2.151 177.503 175.328 0.040 0.000 1.097 94 H CA 1.926 57.984 56.048 0.016 0.000 1.311 94 H CB -0.231 29.540 29.762 0.014 0.000 1.377 94 H HN 0.372 nan 8.280 nan 0.000 0.504 95 A N -0.234 122.644 122.820 0.097 0.000 1.902 95 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 95 A C 2.650 180.286 177.584 0.086 0.000 1.181 95 A CA 1.718 53.808 52.037 0.088 0.000 0.623 95 A CB -0.846 18.222 19.000 0.113 0.000 0.818 95 A HN 0.332 nan 8.150 nan 0.000 0.443 96 V N 0.292 120.233 119.914 0.044 0.000 2.307 96 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 96 V C 2.436 178.582 176.094 0.086 0.000 1.045 96 V CA 1.991 64.321 62.300 0.050 0.000 1.024 96 V CB -0.556 31.258 31.823 -0.015 0.000 0.651 96 V HN 0.388 nan 8.190 nan 0.000 0.449 97 K N 0.738 121.137 120.400 -0.003 0.000 2.147 97 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 97 K C 1.193 177.749 176.600 -0.075 0.000 1.049 97 K CA 1.189 57.452 56.287 -0.040 0.000 0.936 97 K CB -0.501 31.948 32.500 -0.084 0.000 0.722 97 K HN 0.513 nan 8.250 nan 0.000 0.446 98 N N -0.295 118.334 118.700 -0.119 0.000 2.273 98 N HA 0.071 4.811 4.740 -0.000 0.000 0.231 98 N C -0.067 175.437 175.510 -0.009 0.000 1.134 98 N CA -0.278 52.698 53.050 -0.124 0.000 0.856 98 N CB 0.073 38.398 38.487 -0.271 0.000 1.068 98 N HN -0.015 nan 8.380 nan 0.000 0.510 232 Y N 2.346 122.637 120.300 -0.015 0.000 2.411 232 Y HA 0.183 4.733 4.550 -0.000 0.000 0.333 232 Y C 1.113 176.970 175.900 -0.071 0.000 1.186 232 Y CA -0.704 57.371 58.100 -0.042 0.000 1.381 232 Y CB 0.730 39.163 38.460 -0.045 0.000 1.273 232 Y HN 0.271 nan 8.280 nan 0.000 0.546 233 L N 3.223 124.499 121.223 0.088 0.000 2.417 233 L HA 0.471 4.811 4.340 -0.000 0.000 0.268 233 L C -0.200 176.617 176.870 -0.089 0.000 1.158 233 L CA -0.181 54.641 54.840 -0.030 0.000 0.819 233 L CB 1.074 43.089 42.059 -0.074 0.000 1.112 233 L HN 0.456 nan 8.230 nan 0.000 0.458 234 V N 1.165 120.996 119.914 -0.139 0.000 3.000 234 V HA 0.848 4.968 4.120 -0.000 0.000 0.300 234 V C -0.256 175.675 176.094 -0.273 0.000 1.251 234 V CA -0.137 62.042 62.300 -0.202 0.000 0.972 234 V CB 2.056 33.805 31.823 -0.123 0.000 1.065 234 V HN 0.808 nan 8.190 nan 0.000 0.431 235 G N 3.236 111.761 108.800 -0.458 0.000 2.597 235 G HA2 0.968 4.928 3.960 -0.000 0.000 0.317 235 G HA3 0.968 4.928 3.960 -0.000 0.000 0.317 235 G C -0.767 174.017 174.900 -0.193 0.000 1.230 235 G CA -0.284 44.499 45.100 -0.529 0.000 0.996 235 G HN 1.675 nan 8.290 nan 0.000 0.490 236 A N -1.018 121.841 122.820 0.066 0.000 2.517 236 A HA 0.787 5.107 4.320 -0.000 0.000 0.297 236 A C 0.003 177.729 177.584 0.236 0.000 1.050 236 A CA 0.023 52.136 52.037 0.127 0.000 0.694 236 A CB 1.415 20.435 19.000 0.032 0.000 1.277 236 A HN 1.612 nan 8.150 nan 0.000 0.400 237 G N 0.725 109.640 108.800 0.191 0.000 2.444 237 G HA2 0.621 4.581 3.960 -0.000 0.000 0.268 237 G HA3 0.621 4.581 3.960 -0.000 0.000 0.268 237 G C -0.009 174.926 174.900 0.057 0.000 1.203 237 G CA -0.071 45.109 45.100 0.132 0.000 0.835 237 G HN 1.474 nan 8.290 nan 0.000 0.543 238 I N -1.201 119.385 120.570 0.028 0.000 3.145 238 I HA 0.748 4.918 4.170 -0.000 0.000 0.313 238 I C -0.869 175.233 176.117 -0.025 0.000 1.122 238 I CA -1.558 59.748 61.300 0.010 0.000 0.987 238 I CB 2.781 40.804 38.000 0.038 0.000 1.236 238 I HN 0.575 nan 8.210 nan 0.000 0.453 239 N N -1.009 117.675 118.700 -0.027 0.000 2.545 239 N HA 0.425 5.165 4.740 -0.000 0.000 0.289 239 N C 0.217 175.745 175.510 0.029 0.000 1.279 239 N CA -0.197 52.813 53.050 -0.067 0.000 0.824 239 N CB 1.276 39.658 38.487 -0.174 0.000 1.395 239 N HN 0.712 nan 8.380 nan 0.000 0.526 240 T N -3.331 111.226 114.554 0.004 0.000 3.252 240 T HA 0.235 4.585 4.350 -0.000 0.000 0.250 240 T C 0.825 175.674 174.700 0.248 0.000 1.123 240 T CA 0.173 62.351 62.100 0.131 0.000 1.006 240 T CB -0.246 68.667 68.868 0.075 0.000 0.992 240 T HN 0.354 nan 8.240 nan 0.000 0.547 241 R N 1.621 122.170 120.500 0.082 0.000 2.098 241 R HA 0.130 4.470 4.340 -0.000 0.000 0.203 241 R C 0.999 177.165 176.300 -0.223 0.000 1.166 241 R CA 1.332 57.399 56.100 -0.055 0.000 1.090 241 R CB -0.334 29.904 30.300 -0.102 0.000 0.992 241 R HN 0.579 nan 8.270 nan 0.000 0.477 242 D N 0.952 121.240 120.400 -0.188 0.000 2.395 242 D HA -0.030 4.610 4.640 -0.000 0.000 0.226 242 D C 1.316 177.430 176.300 -0.311 0.000 1.146 242 D CA -0.325 53.510 54.000 -0.274 0.000 0.830 242 D CB -0.601 40.110 40.800 -0.148 0.000 0.958 242 D HN 0.199 nan 8.370 nan 0.000 0.501 243 F N 0.510 120.327 119.950 -0.222 0.000 2.250 243 F HA 0.016 4.543 4.527 -0.000 0.000 0.301 243 F C 1.891 177.415 175.800 -0.461 0.000 1.077 243 F CA 0.443 58.287 58.000 -0.259 0.000 1.348 243 F CB -0.588 38.280 39.000 -0.220 0.000 1.040 243 F HN -0.138 nan 8.300 nan 0.000 0.509 244 R N 0.424 120.273 120.500 -1.084 0.000 2.152 244 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 244 R C 1.580 177.698 176.300 -0.302 0.000 1.117 244 R CA 1.687 57.184 56.100 -1.005 0.000 0.981 244 R CB -0.339 29.415 30.300 -0.911 0.000 0.870 244 R HN 0.380 nan 8.270 nan 0.000 0.451 245 E N -0.544 119.519 120.200 -0.229 0.000 2.206 245 E HA 0.053 4.403 4.350 -0.000 0.000 0.195 245 E C 1.764 178.359 176.600 -0.008 0.000 0.935 245 E CA 0.301 56.659 56.400 -0.069 0.000 0.875 245 E CB 0.057 29.706 29.700 -0.085 0.000 0.841 245 E HN 0.085 nan 8.360 nan 0.000 0.477 246 R N 0.603 121.085 120.500 -0.030 0.000 2.075 246 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 246 R C 1.912 178.252 176.300 0.066 0.000 1.126 246 R CA 1.132 57.239 56.100 0.012 0.000 0.963 246 R CB -0.206 30.093 30.300 -0.002 0.000 0.858 246 R HN 0.043 nan 8.270 nan 0.000 0.435 247 V N 1.495 121.484 119.914 0.125 0.000 2.255 247 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 247 V C -0.897 175.307 176.094 0.182 0.000 1.051 247 V CA 1.966 64.376 62.300 0.182 0.000 1.018 247 V CB -1.124 30.924 31.823 0.376 0.000 0.641 247 V HN 0.336 nan 8.190 nan 0.000 0.445 248 P HA -0.165 nan 4.420 nan 0.000 0.215 248 P C 1.688 179.080 177.300 0.155 0.000 1.153 248 P CA 2.069 65.343 63.100 0.291 0.000 0.853 248 P CB -0.170 31.715 31.700 0.308 0.000 0.788 249 A N -0.750 122.134 122.820 0.107 0.000 1.902 249 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 249 A C 2.204 179.817 177.584 0.048 0.000 1.181 249 A CA 1.448 53.522 52.037 0.061 0.000 0.623 249 A CB -1.612 17.409 19.000 0.035 0.000 0.818 249 A HN 0.117 nan 8.150 nan 0.000 0.443 250 L N -0.714 120.535 121.223 0.043 0.000 2.109 250 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 250 L C 2.497 179.379 176.870 0.020 0.000 1.086 250 L CA 0.783 55.638 54.840 0.025 0.000 0.760 250 L CB -0.511 41.558 42.059 0.017 0.000 0.910 250 L HN 0.235 nan 8.230 nan 0.000 0.437 251 V N -0.466 119.454 119.914 0.011 0.000 2.343 251 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 251 V C 2.590 178.710 176.094 0.044 0.000 1.051 251 V CA 1.577 63.871 62.300 -0.010 0.000 1.036 251 V CB -0.433 31.352 31.823 -0.064 0.000 0.654 251 V HN 0.414 nan 8.190 nan 0.000 0.451 252 E N 0.388 120.630 120.200 0.071 0.000 2.118 252 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 252 E C 2.261 178.913 176.600 0.087 0.000 0.992 252 E CA 1.564 58.010 56.400 0.077 0.000 0.804 252 E CB -0.261 29.481 29.700 0.070 0.000 0.741 252 E HN 0.550 nan 8.360 nan 0.000 0.458 253 A N -0.479 122.392 122.820 0.085 0.000 2.121 253 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 253 A C 1.683 179.348 177.584 0.136 0.000 1.154 253 A CA 1.596 53.720 52.037 0.145 0.000 0.679 253 A CB -0.226 18.835 19.000 0.102 0.000 0.795 253 A HN 0.368 nan 8.150 nan 0.000 0.458 254 G N -2.524 106.317 108.800 0.069 0.000 2.138 254 G HA2 0.195 4.155 3.960 -0.000 0.000 0.193 254 G HA3 0.195 4.155 3.960 -0.000 0.000 0.193 254 G C 0.308 175.208 174.900 0.001 0.000 0.998 254 G CA 0.100 45.219 45.100 0.032 0.000 0.668 254 G HN 1.525 nan 8.290 nan 0.000 0.516 255 A N 0.235 123.053 122.820 -0.004 0.000 2.511 255 A HA 0.485 4.805 4.320 -0.000 0.000 0.242 255 A C 1.199 178.763 177.584 -0.034 0.000 1.069 255 A CA 0.954 52.974 52.037 -0.028 0.000 0.763 255 A CB 0.248 19.235 19.000 -0.022 0.000 1.001 255 A HN 0.309 nan 8.150 nan 0.000 0.498 256 D N 0.382 120.749 120.400 -0.054 0.000 2.249 256 D HA 0.092 4.732 4.640 -0.000 0.000 0.205 256 D C 0.269 176.558 176.300 -0.019 0.000 0.962 256 D CA 1.373 55.347 54.000 -0.043 0.000 0.860 256 D CB 0.547 41.309 40.800 -0.064 0.000 0.955 256 D HN 0.325 nan 8.370 nan 0.000 0.505 257 V N 0.575 120.479 119.914 -0.017 0.000 3.147 257 V HA 0.358 4.477 4.120 -0.000 0.000 0.299 257 V C -1.773 174.411 176.094 0.150 0.000 1.302 257 V CA -0.766 61.586 62.300 0.087 0.000 1.015 257 V CB 2.406 34.328 31.823 0.164 0.000 1.086 257 V HN -0.137 nan 8.190 nan 0.000 0.437 258 L N 4.053 125.399 121.223 0.205 0.000 2.286 258 L HA 0.869 5.209 4.340 -0.000 0.000 0.265 258 L C -0.760 176.267 176.870 0.262 0.000 1.012 258 L CA -0.688 54.279 54.840 0.213 0.000 0.818 258 L CB 2.024 44.132 42.059 0.081 0.000 1.337 258 L HN 0.778 nan 8.230 nan 0.000 0.438 259 C N 1.685 121.089 119.300 0.173 0.000 2.832 259 C HA 0.460 4.920 4.460 -0.000 0.000 0.383 259 C C -0.339 174.614 174.990 -0.062 0.000 1.046 259 C CA -0.600 58.404 59.018 -0.023 0.000 1.242 259 C CB 0.379 28.059 27.740 -0.101 0.000 1.693 259 C HN 0.638 nan 8.230 nan 0.000 0.497 260 I N 4.282 124.778 120.570 -0.124 0.000 2.533 260 I HA 0.132 4.301 4.170 -0.000 0.000 0.284 260 I C 0.186 176.240 176.117 -0.105 0.000 1.109 260 I CA 0.767 62.007 61.300 -0.099 0.000 1.412 260 I CB 0.482 38.417 38.000 -0.109 0.000 1.396 260 I HN 0.631 nan 8.210 nan 0.000 0.543 261 D N 5.913 126.257 120.400 -0.093 0.000 2.428 261 D HA 0.331 4.971 4.640 -0.000 0.000 0.221 261 D C -1.062 175.146 176.300 -0.153 0.000 1.123 261 D CA -0.033 53.903 54.000 -0.108 0.000 0.869 261 D CB 0.671 41.424 40.800 -0.078 0.000 1.032 261 D HN 0.412 nan 8.370 nan 0.000 0.506 262 S N 1.640 117.247 115.700 -0.156 0.000 2.540 262 S HA 0.194 4.664 4.470 -0.000 0.000 0.275 262 S C 0.727 175.209 174.600 -0.196 0.000 1.123 262 S CA -0.770 57.314 58.200 -0.193 0.000 0.907 262 S CB 1.721 64.855 63.200 -0.109 0.000 1.081 262 S HN 0.332 nan 8.310 nan 0.000 0.476 263 S N 1.073 116.591 115.700 -0.303 0.000 2.355 263 S HA -0.103 4.367 4.470 -0.000 0.000 0.222 263 S C 0.439 175.003 174.600 -0.059 0.000 1.031 263 S CA 1.524 59.602 58.200 -0.203 0.000 0.993 263 S CB -0.147 62.904 63.200 -0.249 0.000 0.859 263 S HN 0.763 nan 8.310 nan 0.000 0.453 264 D N -0.138 120.245 120.400 -0.029 0.000 2.446 264 D HA 0.478 5.118 4.640 -0.000 0.000 0.251 264 D C 0.487 176.824 176.300 0.062 0.000 1.137 264 D CA -0.195 53.831 54.000 0.042 0.000 0.890 264 D CB 0.811 41.654 40.800 0.073 0.000 1.071 264 D HN 0.222 nan 8.370 nan 0.000 0.528 265 G N 2.417 111.253 108.800 0.060 0.000 2.985 265 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.209 265 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.209 265 G C 0.381 175.384 174.900 0.172 0.000 1.165 265 G CA -0.278 44.867 45.100 0.075 0.000 0.776 265 G HN 0.431 nan 8.290 nan 0.000 0.541 266 F N 3.737 123.683 119.950 -0.007 0.000 2.652 266 F HA 0.447 4.974 4.527 -0.000 0.000 0.352 266 F C 0.567 176.296 175.800 -0.118 0.000 1.259 266 F CA -1.523 56.439 58.000 -0.063 0.000 1.249 266 F CB -0.651 38.296 39.000 -0.089 0.000 1.628 266 F HN 0.089 nan 8.300 nan 0.000 0.654 267 S N 1.242 117.083 115.700 0.235 0.000 2.570 267 S HA 0.280 4.750 4.470 -0.000 0.000 0.270 267 S C 0.630 175.334 174.600 0.173 0.000 1.149 267 S CA -0.805 57.450 58.200 0.092 0.000 0.837 267 S CB 1.537 64.856 63.200 0.198 0.000 1.124 267 S HN 0.438 nan 8.310 nan 0.000 0.465 268 E N 0.346 120.529 120.200 -0.027 0.000 2.204 268 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 268 E C 0.732 177.307 176.600 -0.042 0.000 0.989 268 E CA 1.249 57.637 56.400 -0.020 0.000 0.824 268 E CB -0.125 29.422 29.700 -0.254 0.000 0.756 268 E HN 0.819 nan 8.360 nan 0.000 0.477 269 W N 1.081 122.432 121.300 0.086 0.000 2.338 269 W HA -0.180 4.481 4.660 0.001 0.000 0.304 269 W C 2.524 179.047 176.519 0.007 0.000 1.212 269 W CA 0.717 58.096 57.345 0.056 0.000 1.264 269 W CB -0.096 29.395 29.460 0.052 0.000 1.142 269 W HN 0.137 nan 8.180 nan 0.000 0.512 270 Q N 0.519 120.461 119.800 0.237 0.000 2.123 270 Q HA -0.185 4.155 4.340 -0.000 0.000 0.199 270 Q C 2.118 178.126 176.000 0.014 0.000 0.966 270 Q CA 1.213 57.069 55.803 0.088 0.000 0.845 270 Q CB -0.471 28.319 28.738 0.085 0.000 0.907 270 Q HN 0.383 nan 8.270 nan 0.000 0.439 271 K N 1.148 121.585 120.400 0.062 0.000 2.057 271 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 271 K C 2.001 178.577 176.600 -0.041 0.000 1.049 271 K CA 0.936 57.197 56.287 -0.044 0.000 0.931 271 K CB -0.052 32.422 32.500 -0.044 0.000 0.714 271 K HN 0.116 nan 8.250 nan 0.000 0.440 272 I N 0.671 121.243 120.570 0.003 0.000 2.226 272 I HA -0.255 3.914 4.170 -0.000 0.000 0.245 272 I C 2.141 178.196 176.117 -0.104 0.000 1.100 272 I CA 1.389 62.702 61.300 0.023 0.000 1.374 272 I CB -0.411 37.661 38.000 0.120 0.000 1.057 272 I HN 0.244 nan 8.210 nan 0.000 0.413 273 T N 1.303 115.675 114.554 -0.303 0.000 2.708 273 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 273 T C 1.915 176.427 174.700 -0.314 0.000 1.037 273 T CA 1.478 63.132 62.100 -0.744 0.000 1.146 273 T CB -0.295 68.201 68.868 -0.620 0.000 0.865 273 T HN 0.240 nan 8.240 nan 0.000 0.435 274 I N 1.162 121.633 120.570 -0.165 0.000 2.226 274 I HA -0.094 4.075 4.170 -0.000 0.000 0.245 274 I C 2.907 179.012 176.117 -0.021 0.000 1.100 274 I CA 1.244 62.493 61.300 -0.086 0.000 1.374 274 I CB -0.774 37.158 38.000 -0.113 0.000 1.057 274 I HN 0.312 nan 8.210 nan 0.000 0.413 275 G N 0.062 108.853 108.800 -0.014 0.000 2.422 275 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 275 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 275 G C 1.436 176.394 174.900 0.097 0.000 1.146 275 G CA 0.433 45.548 45.100 0.026 0.000 0.769 275 G HN 0.506 nan 8.290 nan 0.000 0.547 276 W N 1.161 122.445 121.300 -0.027 0.000 2.381 276 W HA 0.021 4.681 4.660 0.000 0.000 0.301 276 W C 2.360 178.946 176.519 0.112 0.000 1.205 276 W CA 1.237 58.629 57.345 0.078 0.000 1.285 276 W CB -0.145 29.433 29.460 0.196 0.000 1.133 276 W HN 0.162 nan 8.180 nan 0.000 0.521 277 I N 0.667 121.429 120.570 0.319 0.000 2.163 277 I HA -0.355 3.815 4.170 -0.000 0.000 0.243 277 I C 2.612 178.787 176.117 0.097 0.000 1.085 277 I CA 1.263 62.714 61.300 0.252 0.000 1.347 277 I CB -0.648 37.480 38.000 0.214 0.000 1.044 277 I HN -0.074 nan 8.210 nan 0.000 0.408 278 R N 0.668 121.189 120.500 0.035 0.000 2.096 278 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 278 R C 2.041 178.304 176.300 -0.062 0.000 1.127 278 R CA 1.177 57.278 56.100 0.002 0.000 0.968 278 R CB -0.630 29.665 30.300 -0.009 0.000 0.861 278 R HN 0.506 nan 8.270 nan 0.000 0.440 279 E N 0.411 120.537 120.200 -0.123 0.000 2.051 279 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 279 E C 1.691 178.108 176.600 -0.305 0.000 0.991 279 E CA 1.074 57.359 56.400 -0.192 0.000 0.799 279 E CB 0.220 29.797 29.700 -0.205 0.000 0.748 279 E HN 0.111 nan 8.360 nan 0.000 0.449 280 K N -0.528 119.576 120.400 -0.493 0.000 2.211 280 K HA -0.036 4.283 4.320 -0.000 0.000 0.201 280 K C 1.313 177.504 176.600 -0.681 0.000 1.052 280 K CA 0.951 56.818 56.287 -0.699 0.000 0.973 280 K CB 0.134 31.930 32.500 -1.173 0.000 0.766 280 K HN 0.265 nan 8.250 nan 0.000 0.466 281 Y N -0.434 119.750 120.300 -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 0.027 58.068 58.100 -0.098 0.000 1.228 281 Y CB 0.575 39.000 38.460 -0.058 0.000 1.252 281 Y HN 0.185 nan 8.280 nan 0.000 0.531 282 G N 1.101 109.931 108.800 0.050 0.000 2.574 282 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.286 282 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.286 282 G C 0.348 175.284 174.900 0.061 0.000 1.212 282 G CA 0.692 45.812 45.100 0.033 0.000 0.979 282 G HN 0.275 nan 8.290 nan 0.000 0.557 283 D N 0.831 121.263 120.400 0.054 0.000 2.328 283 D HA 0.142 4.782 4.640 -0.000 0.000 0.221 283 D C 2.201 178.540 176.300 0.066 0.000 1.072 283 D CA 0.442 54.477 54.000 0.058 0.000 0.850 283 D CB 0.182 41.015 40.800 0.055 0.000 0.922 283 D HN 0.536 nan 8.370 nan 0.000 0.516 284 K N -0.108 120.340 120.400 0.081 0.000 2.148 284 K HA 0.019 4.339 4.320 -0.000 0.000 0.204 284 K C 0.565 177.194 176.600 0.048 0.000 1.050 284 K CA 0.562 56.896 56.287 0.079 0.000 0.942 284 K CB 0.625 33.194 32.500 0.115 0.000 0.724 284 K HN -0.041 nan 8.250 nan 0.000 0.446 285 V N 2.848 122.779 119.914 0.028 0.000 2.398 285 V HA 0.139 4.258 4.120 -0.000 0.000 0.286 285 V C -0.297 175.794 176.094 -0.005 0.000 1.026 285 V CA -0.896 61.369 62.300 -0.059 0.000 0.868 285 V CB 1.544 33.208 31.823 -0.265 0.000 0.982 285 V HN 0.047 nan 8.190 nan 0.000 0.443 286 K N 3.661 124.072 120.400 0.019 0.000 2.183 286 K HA 0.617 4.937 4.320 -0.000 0.000 0.274 286 K C -0.770 175.865 176.600 0.058 0.000 1.009 286 K CA -0.424 55.902 56.287 0.065 0.000 0.888 286 K CB 2.096 34.669 32.500 0.122 0.000 1.078 286 K HN 0.432 nan 8.250 nan 0.000 0.459 287 V N 1.807 121.724 119.914 0.006 0.000 2.525 287 V HA 0.604 4.724 4.120 -0.000 0.000 0.299 287 V C -0.123 175.790 176.094 -0.301 0.000 1.034 287 V CA -0.521 61.733 62.300 -0.077 0.000 0.863 287 V CB 1.698 33.476 31.823 -0.076 0.000 0.999 287 V HN 0.842 nan 8.190 nan 0.000 0.423 288 G N 4.472 112.909 108.800 -0.605 0.000 2.504 288 G HA2 0.830 4.790 3.960 -0.000 0.000 0.288 288 G HA3 0.830 4.790 3.960 -0.000 0.000 0.288 288 G C -0.301 174.148 174.900 -0.752 0.000 1.182 288 G CA 0.128 44.297 45.100 -1.551 0.000 0.894 288 G HN 1.607 nan 8.290 nan 0.000 0.521 289 A N -1.081 121.362 122.820 -0.627 0.000 2.588 289 A HA 1.002 5.322 4.320 -0.000 0.000 0.290 289 A C 0.538 177.992 177.584 -0.216 0.000 1.136 289 A CA 0.417 52.260 52.037 -0.323 0.000 0.681 289 A CB 0.880 19.726 19.000 -0.256 0.000 1.282 289 A HN 2.643 nan 8.150 nan 0.000 0.421 290 G N 0.073 108.792 108.800 -0.136 0.000 2.520 290 G HA2 0.172 4.132 3.960 -0.000 0.000 0.248 290 G HA3 0.172 4.132 3.960 -0.000 0.000 0.248 290 G C -0.066 174.799 174.900 -0.058 0.000 1.161 290 G CA 0.831 45.882 45.100 -0.083 0.000 0.946 290 G HN 2.395 nan 8.290 nan 0.000 0.565 291 N N -1.265 117.407 118.700 -0.047 0.000 4.414 291 N HA 0.117 4.857 4.740 -0.000 0.000 0.281 291 N C -0.632 174.870 175.510 -0.013 0.000 0.876 291 N CA 0.843 53.875 53.050 -0.031 0.000 0.740 291 N CB -1.042 37.424 38.487 -0.035 0.000 1.526 291 N HN 1.599 nan 8.380 nan 0.000 0.617 292 I N -2.207 118.349 120.570 -0.024 0.000 3.108 292 I HA 0.845 5.015 4.170 -0.000 0.000 0.312 292 I C 0.946 177.051 176.117 -0.020 0.000 1.095 292 I CA -0.782 60.505 61.300 -0.023 0.000 1.000 292 I CB 1.701 39.638 38.000 -0.105 0.000 1.229 292 I HN 0.037 nan 8.210 nan 0.000 0.454 293 V N -1.817 118.090 119.914 -0.012 0.000 3.372 293 V HA 0.512 4.632 4.120 -0.000 0.000 0.304 293 V C -0.782 175.293 176.094 -0.032 0.000 1.530 293 V CA 0.274 62.555 62.300 -0.031 0.000 1.080 293 V CB -0.795 31.005 31.823 -0.038 0.000 0.929 293 V HN 0.996 nan 8.190 nan 0.000 0.455 294 D N -0.923 119.470 120.400 -0.012 0.000 2.626 294 D HA 0.456 5.096 4.640 -0.000 0.000 0.278 294 D C 1.246 177.552 176.300 0.010 0.000 1.211 294 D CA 0.156 54.160 54.000 0.007 0.000 0.903 294 D CB 1.190 42.027 40.800 0.062 0.000 1.408 294 D HN 0.000 nan 8.370 nan 0.000 0.454 295 G N -0.232 108.584 108.800 0.027 0.000 2.442 295 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 295 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 295 G C 1.034 175.974 174.900 0.067 0.000 1.141 295 G CA 0.938 46.063 45.100 0.042 0.000 0.763 295 G HN 0.619 nan 8.290 nan 0.000 0.554 296 E N 0.063 120.297 120.200 0.057 0.000 2.058 296 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 296 E C 2.801 179.220 176.600 -0.301 0.000 0.997 296 E CA 0.743 57.171 56.400 0.045 0.000 0.801 296 E CB -0.369 29.467 29.700 0.227 0.000 0.746 296 E HN 0.395 nan 8.360 nan 0.000 0.450 297 G N 0.860 109.318 108.800 -0.569 0.000 2.418 297 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 297 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 297 G C 1.384 175.959 174.900 -0.542 0.000 1.158 297 G CA 0.595 44.990 45.100 -1.176 0.000 0.771 297 G HN 0.250 nan 8.290 nan 0.000 0.545 298 F N 1.854 121.588 119.950 -0.360 0.000 2.069 298 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 298 F C 2.730 178.350 175.800 -0.301 0.000 1.113 298 F CA 2.059 59.888 58.000 -0.284 0.000 1.214 298 F CB -0.161 38.703 39.000 -0.226 0.000 0.978 298 F HN 0.123 nan 8.300 nan 0.000 0.474 299 R N -0.423 120.018 120.500 -0.098 0.000 2.103 299 R HA -0.273 4.067 4.340 -0.000 0.000 0.242 299 R C 2.211 178.374 176.300 -0.229 0.000 1.142 299 R CA 2.242 58.258 56.100 -0.140 0.000 0.960 299 R CB -1.596 28.757 30.300 0.088 0.000 0.858 299 R HN 0.531 nan 8.270 nan 0.000 0.439 300 Y N 0.397 120.511 120.300 -0.310 0.000 2.145 300 Y HA -0.146 4.404 4.550 -0.000 0.000 0.286 300 Y C 1.762 177.501 175.900 -0.268 0.000 1.145 300 Y CA 2.079 60.049 58.100 -0.217 0.000 1.148 300 Y CB -0.196 38.157 38.460 -0.179 0.000 0.981 300 Y HN 0.076 nan 8.280 nan 0.000 0.507 301 L N -0.678 120.343 121.223 -0.338 0.000 2.217 301 L HA -0.126 4.213 4.340 -0.000 0.000 0.211 301 L C 2.695 179.255 176.870 -0.517 0.000 1.107 301 L CA 0.817 55.417 54.840 -0.399 0.000 0.783 301 L CB -0.873 40.990 42.059 -0.327 0.000 0.919 301 L HN 0.315 nan 8.230 nan 0.000 0.442 302 A N 0.086 122.464 122.820 -0.737 0.000 1.873 302 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 302 A C 1.914 179.249 177.584 -0.417 0.000 1.186 302 A CA 1.812 53.364 52.037 -0.808 0.000 0.616 302 A CB -0.454 17.634 19.000 -1.521 0.000 0.823 302 A HN 0.307 nan 8.150 nan 0.000 0.442 303 D N 0.104 120.307 120.400 -0.327 0.000 2.218 303 D HA -0.018 4.622 4.640 -0.000 0.000 0.204 303 D C 2.032 178.201 176.300 -0.218 0.000 0.976 303 D CA 1.290 55.196 54.000 -0.157 0.000 0.853 303 D CB -0.303 40.424 40.800 -0.123 0.000 0.939 303 D HN 0.437 nan 8.370 nan 0.000 0.481 304 A N -0.211 122.403 122.820 -0.342 0.000 2.119 304 A HA 0.267 4.587 4.320 -0.000 0.000 0.217 304 A C 1.846 179.310 177.584 -0.200 0.000 1.153 304 A CA 1.586 53.434 52.037 -0.314 0.000 0.692 304 A CB -0.136 18.624 19.000 -0.401 0.000 0.799 304 A HN 0.301 nan 8.150 nan 0.000 0.458 305 G N -2.582 106.105 108.800 -0.189 0.000 2.154 305 G HA2 0.199 4.158 3.960 -0.000 0.000 0.186 305 G HA3 0.199 4.158 3.960 -0.000 0.000 0.186 305 G C 0.352 175.173 174.900 -0.132 0.000 1.000 305 G CA 0.121 45.148 45.100 -0.123 0.000 0.664 305 G HN 1.507 nan 8.290 nan 0.000 0.513 306 A N 0.242 122.942 122.820 -0.201 0.000 2.531 306 A HA 0.480 4.800 4.320 -0.000 0.000 0.236 306 A C 1.191 178.690 177.584 -0.143 0.000 1.062 306 A CA 0.963 52.873 52.037 -0.212 0.000 0.760 306 A CB 0.267 19.091 19.000 -0.293 0.000 0.995 306 A HN 0.256 nan 8.150 nan 0.000 0.501 307 D N 0.137 120.477 120.400 -0.099 0.000 2.289 307 D HA 0.151 4.791 4.640 -0.000 0.000 0.207 307 D C -0.144 176.286 176.300 0.216 0.000 0.966 307 D CA 1.421 55.459 54.000 0.064 0.000 0.868 307 D CB 0.037 40.917 40.800 0.133 0.000 0.943 307 D HN 0.580 nan 8.370 nan 0.000 0.514 308 F N -0.742 119.238 119.950 0.051 0.000 2.703 308 F HA 0.512 5.039 4.527 -0.000 0.000 0.308 308 F C -1.931 173.868 175.800 -0.003 0.000 1.126 308 F CA -1.390 56.662 58.000 0.086 0.000 0.959 308 F CB 0.811 39.979 39.000 0.281 0.000 1.297 308 F HN -0.375 nan 8.300 nan 0.000 0.441 309 I N 2.681 123.381 120.570 0.216 0.000 2.436 309 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 309 I C -0.719 175.463 176.117 0.109 0.000 1.010 309 I CA -0.898 60.424 61.300 0.037 0.000 1.098 309 I CB 2.176 40.146 38.000 -0.050 0.000 1.266 309 I HN 0.651 nan 8.210 nan 0.000 0.434 310 K N 6.254 126.687 120.400 0.055 0.000 2.234 310 K HA 0.611 4.930 4.320 -0.000 0.000 0.282 310 K C -1.000 175.589 176.600 -0.019 0.000 1.039 310 K CA -0.257 56.047 56.287 0.027 0.000 0.928 310 K CB 0.948 33.471 32.500 0.038 0.000 1.039 310 K HN 0.462 nan 8.250 nan 0.000 0.470 311 I N 2.817 123.364 120.570 -0.039 0.000 2.412 311 I HA 0.553 4.723 4.170 -0.000 0.000 0.296 311 I C 0.005 176.100 176.117 -0.036 0.000 0.987 311 I CA -0.449 60.827 61.300 -0.040 0.000 1.180 311 I CB 1.993 39.960 38.000 -0.056 0.000 1.340 311 I HN 0.795 nan 8.210 nan 0.000 0.455 312 G N 6.316 115.096 108.800 -0.035 0.000 2.957 312 G HA2 0.103 4.063 3.960 -0.000 0.000 0.636 312 G HA3 0.103 4.063 3.960 -0.000 0.000 0.636 312 G C -1.293 173.597 174.900 -0.016 0.000 1.401 312 G CA -0.971 44.110 45.100 -0.032 0.000 0.941 312 G HN 0.503 nan 8.290 nan 0.000 0.610 313 I N 2.072 122.633 120.570 -0.016 0.000 2.500 313 I HA 0.555 4.724 4.170 -0.000 0.000 0.286 313 I C 1.131 177.253 176.117 0.009 0.000 1.063 313 I CA 0.266 61.571 61.300 0.007 0.000 1.062 313 I CB 1.737 39.746 38.000 0.016 0.000 1.223 313 I HN 1.938 nan 8.210 nan 0.000 0.435 314 G N 3.942 112.761 108.800 0.032 0.000 2.199 314 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 314 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 314 G C 0.984 175.896 174.900 0.018 0.000 0.982 314 G CA 0.335 45.455 45.100 0.033 0.000 0.632 314 G HN 0.872 nan 8.290 nan 0.000 0.529 315 G N 0.668 109.472 108.800 0.005 0.000 2.712 315 G HA2 0.443 4.403 3.960 -0.000 0.000 0.212 315 G HA3 0.443 4.403 3.960 -0.000 0.000 0.212 315 G C 1.123 176.044 174.900 0.035 0.000 1.142 315 G CA 0.998 46.098 45.100 -0.001 0.000 0.789 315 G HN 1.419 nan 8.290 nan 0.000 0.535 316 G N 0.705 109.536 108.800 0.051 0.000 2.414 316 G HA2 0.286 4.246 3.960 -0.000 0.000 0.236 316 G HA3 0.286 4.246 3.960 -0.000 0.000 0.236 316 G C 1.337 176.286 174.900 0.081 0.000 1.293 316 G CA 0.575 45.722 45.100 0.077 0.000 0.869 316 G HN 0.445 nan 8.290 nan 0.000 0.556 317 S N 1.700 117.468 115.700 0.113 0.000 2.383 317 S HA -0.244 4.226 4.470 -0.000 0.000 0.229 317 S C 1.789 176.450 174.600 0.102 0.000 1.030 317 S CA 1.664 59.934 58.200 0.115 0.000 1.002 317 S CB -0.307 62.987 63.200 0.156 0.000 0.829 317 S HN 0.891 nan 8.310 nan 0.000 0.467 318 I N -0.582 120.038 120.570 0.082 0.000 3.904 318 I HA 0.454 4.624 4.170 -0.000 0.000 0.333 318 I C 0.470 176.586 176.117 -0.002 0.000 1.361 318 I CA -1.745 59.551 61.300 -0.007 0.000 1.116 318 I CB -0.901 36.983 38.000 -0.195 0.000 1.028 318 I HN 0.314 nan 8.210 nan 0.000 0.398 319 C N 2.671 121.991 119.300 0.033 0.000 2.330 319 C HA 0.664 5.124 4.460 -0.000 0.000 0.344 319 C C 1.265 176.279 174.990 0.041 0.000 1.273 319 C CA -0.752 58.294 59.018 0.047 0.000 1.879 319 C CB -0.159 27.623 27.740 0.069 0.000 2.376 319 C HN 0.613 nan 8.230 nan 0.000 0.534 320 I N 2.954 123.548 120.570 0.040 0.000 3.817 320 I HA 0.229 4.399 4.170 -0.000 0.000 0.325 320 I C 1.163 177.306 176.117 0.043 0.000 1.550 320 I CA -0.081 61.239 61.300 0.032 0.000 1.100 320 I CB -0.320 37.691 38.000 0.018 0.000 1.216 320 I HN 0.524 nan 8.210 nan 0.000 0.481 321 T N 1.354 115.950 114.554 0.071 0.000 2.720 321 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 321 T C 1.925 176.665 174.700 0.066 0.000 1.037 321 T CA 1.797 63.956 62.100 0.099 0.000 1.144 321 T CB -0.225 68.733 68.868 0.149 0.000 0.864 321 T HN 0.468 nan 8.240 nan 0.000 0.444 322 R N 0.777 121.304 120.500 0.045 0.000 2.152 322 R HA -0.039 4.301 4.340 -0.000 0.000 0.232 322 R C 2.232 178.538 176.300 0.010 0.000 1.117 322 R CA 1.109 57.223 56.100 0.023 0.000 0.981 322 R CB -0.100 30.207 30.300 0.011 0.000 0.870 322 R HN 0.546 nan 8.270 nan 0.000 0.451 323 E N -0.446 119.759 120.200 0.008 0.000 2.340 323 E HA -0.034 4.315 4.350 -0.000 0.000 0.194 323 E C 1.849 178.432 176.600 -0.028 0.000 0.996 323 E CA 0.224 56.619 56.400 -0.008 0.000 0.869 323 E CB 0.399 30.096 29.700 -0.005 0.000 0.835 323 E HN 0.224 nan 8.360 nan 0.000 0.493 324 Q N 0.255 120.041 119.800 -0.024 0.000 2.226 324 Q HA 0.056 4.396 4.340 -0.000 0.000 0.199 324 Q C 1.413 177.347 176.000 -0.110 0.000 0.945 324 Q CA 0.955 56.709 55.803 -0.081 0.000 0.861 324 Q CB 0.394 29.109 28.738 -0.038 0.000 0.953 324 Q HN 0.099 nan 8.270 nan 0.000 0.490 325 K N -1.321 119.068 120.400 -0.019 0.000 2.391 325 K HA 0.208 4.528 4.320 -0.000 0.000 0.197 325 K C 0.731 177.335 176.600 0.007 0.000 1.087 325 K CA 0.536 56.825 56.287 0.003 0.000 1.012 325 K CB 1.153 33.714 32.500 0.101 0.000 0.925 325 K HN 0.245 nan 8.250 nan 0.000 0.547 326 G N 2.790 111.594 108.800 0.007 0.000 2.147 326 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 326 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 326 G C 0.081 174.988 174.900 0.012 0.000 1.005 326 G CA 0.552 45.655 45.100 0.004 0.000 0.713 326 G HN 0.414 nan 8.290 nan 0.000 0.515 327 I N -2.791 117.795 120.570 0.027 0.000 2.648 327 I HA 0.970 5.139 4.170 -0.000 0.000 0.304 327 I C 0.623 176.752 176.117 0.020 0.000 1.009 327 I CA -0.573 60.744 61.300 0.027 0.000 1.114 327 I CB 2.291 40.320 38.000 0.048 0.000 1.293 327 I HN 1.236 nan 8.210 nan 0.000 0.449 328 G N 3.350 112.152 108.800 0.003 0.000 2.357 328 G HA2 0.312 4.272 3.960 -0.000 0.000 0.289 328 G HA3 0.312 4.272 3.960 -0.000 0.000 0.289 328 G C -1.739 173.132 174.900 -0.049 0.000 1.302 328 G CA -0.996 44.096 45.100 -0.013 0.000 0.936 328 G HN 0.971 nan 8.290 nan 0.000 0.513 329 R N -1.000 119.459 120.500 -0.068 0.000 2.664 329 R HA 0.553 4.893 4.340 -0.000 0.000 0.260 329 R C 0.342 176.572 176.300 -0.118 0.000 1.062 329 R CA -0.172 55.863 56.100 -0.108 0.000 0.902 329 R CB 1.265 31.490 30.300 -0.125 0.000 1.258 329 R HN 1.713 nan 8.270 nan 0.000 0.465 330 G N 1.813 110.531 108.800 -0.136 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 0.519 175.296 174.900 -0.206 0.000 1.270 330 G CA 0.001 45.009 45.100 -0.153 0.000 0.901 330 G HN 0.716 nan 8.290 nan 0.000 0.507 331 Q N 2.633 122.251 119.800 -0.305 0.000 2.096 331 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 331 Q C 2.703 178.417 176.000 -0.477 0.000 0.982 331 Q CA 2.646 58.207 55.803 -0.404 0.000 0.850 331 Q CB -0.356 28.047 28.738 -0.558 0.000 0.901 331 Q HN 0.703 nan 8.270 nan 0.000 0.422 332 A N -0.938 121.509 122.820 -0.622 0.000 1.877 332 A HA -0.178 4.141 4.320 -0.000 0.000 0.216 332 A C 2.325 179.790 177.584 -0.199 0.000 1.186 332 A CA 1.985 53.755 52.037 -0.444 0.000 0.620 332 A CB -1.122 17.631 19.000 -0.411 0.000 0.822 332 A HN 0.488 nan 8.150 nan 0.000 0.443 333 T N 0.371 114.869 114.554 -0.094 0.000 2.759 333 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 333 T C 2.181 176.829 174.700 -0.086 0.000 1.042 333 T CA 1.611 63.689 62.100 -0.037 0.000 1.140 333 T CB -0.450 68.401 68.868 -0.030 0.000 0.864 333 T HN 0.604 nan 8.240 nan 0.000 0.455 334 A N 0.961 123.709 122.820 -0.121 0.000 1.877 334 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 334 A C 2.597 180.122 177.584 -0.099 0.000 1.186 334 A CA 1.472 53.445 52.037 -0.107 0.000 0.620 334 A CB -1.051 17.883 19.000 -0.109 0.000 0.822 334 A HN 0.349 nan 8.150 nan 0.000 0.443 335 V N 0.366 120.215 119.914 -0.108 0.000 2.261 335 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 335 V C 2.451 178.486 176.094 -0.098 0.000 1.047 335 V CA 2.153 64.397 62.300 -0.093 0.000 1.015 335 V CB -0.768 31.019 31.823 -0.059 0.000 0.642 335 V HN 0.577 nan 8.190 nan 0.000 0.446 336 I N 0.317 120.832 120.570 -0.092 0.000 2.208 336 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 336 I C 2.377 178.452 176.117 -0.069 0.000 1.097 336 I CA 2.123 63.378 61.300 -0.074 0.000 1.363 336 I CB -0.469 37.500 38.000 -0.051 0.000 1.051 336 I HN 0.380 nan 8.210 nan 0.000 0.413 337 D N 0.586 120.947 120.400 -0.064 0.000 2.097 337 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 337 D C 2.190 178.428 176.300 -0.103 0.000 0.984 337 D CA 1.129 55.095 54.000 -0.056 0.000 0.826 337 D CB 0.060 40.838 40.800 -0.037 0.000 0.973 337 D HN 0.059 nan 8.370 nan 0.000 0.460 338 V N -0.064 119.771 119.914 -0.132 0.000 2.343 338 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 338 V C 2.653 178.522 176.094 -0.375 0.000 1.051 338 V CA 1.179 63.346 62.300 -0.222 0.000 1.036 338 V CB -0.360 31.372 31.823 -0.152 0.000 0.654 338 V HN 0.128 nan 8.190 nan 0.000 0.451 339 V N 0.326 120.085 119.914 -0.259 0.000 2.343 339 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 339 V C 2.705 178.661 176.094 -0.230 0.000 1.051 339 V CA 2.005 64.152 62.300 -0.255 0.000 1.036 339 V CB -1.087 30.649 31.823 -0.145 0.000 0.654 339 V HN 0.568 nan 8.190 nan 0.000 0.451 340 A N -0.128 122.596 122.820 -0.160 0.000 1.902 340 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 340 A C 2.200 179.706 177.584 -0.131 0.000 1.181 340 A CA 2.163 54.139 52.037 -0.101 0.000 0.623 340 A CB -0.491 18.477 19.000 -0.053 0.000 0.818 340 A HN 0.560 nan 8.150 nan 0.000 0.443 341 E N -0.285 119.786 120.200 -0.214 0.000 2.106 341 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 341 E C 2.213 178.594 176.600 -0.365 0.000 0.984 341 E CA 1.083 57.355 56.400 -0.214 0.000 0.806 341 E CB -0.219 29.360 29.700 -0.201 0.000 0.750 341 E HN 0.408 nan 8.360 nan 0.000 0.458 342 R N 0.612 120.639 120.500 -0.790 0.000 2.081 342 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 342 R C 1.335 177.537 176.300 -0.163 0.000 1.131 342 R CA 1.587 57.202 56.100 -0.809 0.000 0.960 342 R CB -0.570 29.196 30.300 -0.889 0.000 0.856 342 R HN 0.235 nan 8.270 nan 0.000 0.436 343 N N 1.000 119.637 118.700 -0.105 0.000 2.244 343 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 343 N C 1.613 177.218 175.510 0.159 0.000 1.016 343 N CA 1.112 54.212 53.050 0.084 0.000 0.866 343 N CB -0.088 38.435 38.487 0.060 0.000 0.980 343 N HN 0.326 nan 8.380 nan 0.000 0.430 344 K N -0.199 120.257 120.400 0.093 0.000 2.062 344 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 344 K C 1.873 178.561 176.600 0.147 0.000 1.051 344 K CA 0.728 57.076 56.287 0.101 0.000 0.941 344 K CB -0.256 32.290 32.500 0.076 0.000 0.719 344 K HN 0.137 nan 8.250 nan 0.000 0.440 345 Y N 0.668 121.019 120.300 0.086 0.000 2.165 345 Y HA -0.279 4.271 4.550 0.000 0.000 0.286 345 Y C 2.055 178.046 175.900 0.152 0.000 1.155 345 Y CA 1.384 59.569 58.100 0.141 0.000 1.164 345 Y CB -0.231 38.399 38.460 0.284 0.000 0.978 345 Y HN 0.027 nan 8.280 nan 0.000 0.513 346 F N 1.197 121.227 119.950 0.134 0.000 2.102 346 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 346 F C 2.121 177.924 175.800 0.005 0.000 1.105 346 F CA 2.200 60.242 58.000 0.071 0.000 1.239 346 F CB -0.622 38.455 39.000 0.128 0.000 0.991 346 F HN 0.113 nan 8.300 nan 0.000 0.474 347 E N -0.161 119.977 120.200 -0.103 0.000 2.150 347 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 347 E C 2.060 178.532 176.600 -0.213 0.000 0.985 347 E CA 1.482 57.750 56.400 -0.221 0.000 0.814 347 E CB -0.176 29.492 29.700 -0.054 0.000 0.752 347 E HN 0.605 nan 8.360 nan 0.000 0.466 348 E N -0.343 119.754 120.200 -0.172 0.000 2.072 348 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 348 E C 2.089 178.541 176.600 -0.248 0.000 0.982 348 E CA 1.641 57.929 56.400 -0.186 0.000 0.803 348 E CB 0.113 29.708 29.700 -0.174 0.000 0.755 348 E HN 0.267 nan 8.360 nan 0.000 0.453 349 T N -3.916 110.434 114.554 -0.341 0.000 2.990 349 T HA 0.291 4.641 4.350 -0.000 0.000 0.250 349 T C 1.558 176.130 174.700 -0.213 0.000 1.041 349 T CA 0.404 62.319 62.100 -0.309 0.000 1.010 349 T CB 0.884 69.466 68.868 -0.478 0.000 1.003 349 T HN 0.265 nan 8.240 nan 0.000 0.499 350 G N 1.616 110.244 108.800 -0.286 0.000 2.162 350 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.260 350 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.260 350 G C -0.026 174.885 174.900 0.019 0.000 0.976 350 G CA 0.236 45.164 45.100 -0.287 0.000 0.655 350 G HN 0.669 nan 8.290 nan 0.000 0.533 351 I N 0.323 120.976 120.570 0.138 0.000 2.339 351 I HA 0.406 4.576 4.170 -0.000 0.000 0.290 351 I C -0.118 176.271 176.117 0.453 0.000 0.994 351 I CA -1.218 60.240 61.300 0.265 0.000 1.191 351 I CB 1.286 39.404 38.000 0.196 0.000 1.343 351 I HN 0.120 nan 8.210 nan 0.000 0.458 352 Y N 7.804 128.110 120.300 0.010 0.000 2.367 352 Y HA 0.524 5.074 4.550 -0.000 0.000 0.342 352 Y C -0.366 175.373 175.900 -0.268 0.000 0.979 352 Y CA -0.441 57.446 58.100 -0.356 0.000 1.161 352 Y CB 0.716 38.496 38.460 -1.133 0.000 1.155 352 Y HN 0.379 nan 8.280 nan 0.000 0.503 353 I N 9.873 130.210 120.570 -0.389 0.000 2.328 353 I HA 0.304 4.474 4.170 -0.000 0.000 0.287 353 I C -2.334 173.635 176.117 -0.247 0.000 1.012 353 I CA -2.265 58.944 61.300 -0.151 0.000 1.195 353 I CB 1.243 39.247 38.000 0.006 0.000 1.350 353 I HN 0.495 nan 8.210 nan 0.000 0.464 354 P HA 0.065 nan 4.420 nan 0.000 0.268 354 P C -0.738 176.618 177.300 0.094 0.000 1.205 354 P CA -0.113 63.084 63.100 0.161 0.000 0.771 354 P CB 0.780 32.762 31.700 0.470 0.000 0.858 355 V N 0.525 120.395 119.914 -0.074 0.000 2.769 355 V HA 0.658 4.777 4.120 -0.000 0.000 0.312 355 V C -0.774 175.022 176.094 -0.497 0.000 1.061 355 V CA -0.971 61.237 62.300 -0.153 0.000 0.931 355 V CB 1.766 33.526 31.823 -0.105 0.000 1.010 355 V HN 0.701 nan 8.190 nan 0.000 0.433 356 C N 3.284 122.268 119.300 -0.527 0.000 2.345 356 C HA 0.735 5.194 4.460 -0.000 0.000 0.323 356 C C 0.545 175.363 174.990 -0.288 0.000 1.276 356 C CA 0.075 58.656 59.018 -0.729 0.000 1.543 356 C CB 0.744 27.976 27.740 -0.847 0.000 2.211 356 C HN 1.221 nan 8.230 nan 0.000 0.493 357 S N 3.875 119.451 115.700 -0.206 0.000 2.416 357 S HA 0.300 4.770 4.470 -0.000 0.000 0.287 357 S C -0.559 174.029 174.600 -0.020 0.000 1.139 357 S CA -0.040 58.124 58.200 -0.059 0.000 1.058 357 S CB -0.101 63.111 63.200 0.020 0.000 0.967 357 S HN 0.874 nan 8.310 nan 0.000 0.495 358 D N 3.806 124.203 120.400 -0.005 0.000 2.392 358 D HA 0.619 5.259 4.640 -0.000 0.000 0.228 358 D C 0.270 176.597 176.300 0.046 0.000 1.074 358 D CA 0.832 54.845 54.000 0.022 0.000 0.838 358 D CB 0.735 41.539 40.800 0.006 0.000 1.067 358 D HN 0.909 nan 8.370 nan 0.000 0.511 359 G N 1.864 110.707 108.800 0.072 0.000 2.690 359 G HA2 0.405 4.365 3.960 -0.000 0.000 0.686 359 G HA3 0.405 4.365 3.960 -0.000 0.000 0.686 359 G C 0.723 175.694 174.900 0.119 0.000 1.277 359 G CA 0.013 45.163 45.100 0.083 0.000 0.799 359 G HN 1.483 nan 8.290 nan 0.000 0.613 360 G N -1.011 107.856 108.800 0.111 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 0.582 175.621 174.900 0.231 0.000 0.979 360 G CA 0.600 45.790 45.100 0.151 0.000 0.641 360 G HN 1.655 nan 8.290 nan 0.000 0.530 361 I N 1.849 122.498 120.570 0.132 0.000 2.505 361 I HA 0.209 4.379 4.170 -0.000 0.000 0.287 361 I C 1.648 177.752 176.117 -0.022 0.000 1.104 361 I CA 0.302 61.616 61.300 0.022 0.000 1.387 361 I CB 0.947 38.864 38.000 -0.138 0.000 1.404 361 I HN -0.030 nan 8.210 nan 0.000 0.528 362 V N 7.190 127.098 119.914 -0.010 0.000 2.806 362 V HA 0.070 4.189 4.120 -0.000 0.000 0.239 362 V C -0.060 175.618 176.094 -0.693 0.000 1.113 362 V CA 0.561 62.621 62.300 -0.399 0.000 1.137 362 V CB -0.147 31.331 31.823 -0.575 0.000 0.865 362 V HN 0.498 nan 8.190 nan 0.000 0.482 363 Y N 0.259 120.212 120.300 -0.579 0.000 2.528 363 Y HA 0.442 4.992 4.550 -0.000 0.000 0.335 363 Y C 1.189 176.828 175.900 -0.435 0.000 1.093 363 Y CA -1.543 56.254 58.100 -0.506 0.000 1.134 363 Y CB 0.486 38.584 38.460 -0.602 0.000 1.253 363 Y HN -0.081 nan 8.280 nan 0.000 0.478 364 D N 0.377 120.767 120.400 -0.017 0.000 2.133 364 D HA -0.248 4.392 4.640 -0.000 0.000 0.195 364 D C 1.830 178.100 176.300 -0.050 0.000 0.997 364 D CA 1.960 55.933 54.000 -0.046 0.000 0.840 364 D CB -0.375 40.449 40.800 0.040 0.000 0.947 364 D HN 0.796 nan 8.370 nan 0.000 0.452 365 Y N -0.197 120.077 120.300 -0.044 0.000 2.497 365 Y HA -0.099 4.451 4.550 -0.000 0.000 0.292 365 Y C 1.909 177.824 175.900 0.026 0.000 1.137 365 Y CA 1.021 59.114 58.100 -0.011 0.000 1.285 365 Y CB -0.693 37.774 38.460 0.013 0.000 0.991 365 Y HN 0.019 nan 8.280 nan 0.000 0.556 366 H N 0.406 119.079 119.070 -0.662 0.000 2.423 366 H HA -0.075 4.481 4.556 -0.000 0.000 0.297 366 H C 1.966 176.875 175.328 -0.700 0.000 1.075 366 H CA 1.622 57.185 56.048 -0.808 0.000 1.342 366 H CB -0.327 28.953 29.762 -0.804 0.000 1.395 366 H HN 0.495 nan 8.280 nan 0.000 0.530 367 M N -0.436 118.973 119.600 -0.319 0.000 2.086 367 M HA -0.151 4.328 4.480 -0.000 0.000 0.261 367 M C 2.182 178.367 176.300 -0.191 0.000 1.067 367 M CA 1.972 57.108 55.300 -0.273 0.000 1.116 367 M CB -0.354 32.114 32.600 -0.219 0.000 1.348 367 M HN 0.140 nan 8.290 nan 0.000 0.407 368 T N 1.398 115.888 114.554 -0.107 0.000 2.720 368 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 368 T C 1.864 176.534 174.700 -0.051 0.000 1.037 368 T CA 1.195 63.270 62.100 -0.041 0.000 1.144 368 T CB -0.453 68.433 68.868 0.030 0.000 0.864 368 T HN 0.298 nan 8.240 nan 0.000 0.444 369 L N 0.733 121.911 121.223 -0.075 0.000 2.017 369 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 369 L C 3.130 179.932 176.870 -0.114 0.000 1.073 369 L CA 1.314 56.112 54.840 -0.069 0.000 0.745 369 L CB -0.773 41.257 42.059 -0.048 0.000 0.894 369 L HN 0.263 nan 8.230 nan 0.000 0.432 370 A N 0.238 122.912 122.820 -0.243 0.000 1.883 370 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 370 A C 2.243 179.786 177.584 -0.068 0.000 1.186 370 A CA 1.596 53.561 52.037 -0.119 0.000 0.624 370 A CB -0.767 18.103 19.000 -0.217 0.000 0.822 370 A HN 0.364 nan 8.150 nan 0.000 0.444 371 L N -0.889 120.287 121.223 -0.077 0.000 2.017 371 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 371 L C 3.103 179.960 176.870 -0.022 0.000 1.073 371 L CA 1.094 55.912 54.840 -0.036 0.000 0.745 371 L CB -0.647 41.396 42.059 -0.026 0.000 0.894 371 L HN 0.430 nan 8.230 nan 0.000 0.432 372 A N -0.181 122.624 122.820 -0.024 0.000 1.940 372 A HA -0.215 4.104 4.320 -0.000 0.000 0.219 372 A C 2.238 179.811 177.584 -0.019 0.000 1.176 372 A CA 1.726 53.755 52.037 -0.012 0.000 0.631 372 A CB -0.534 18.464 19.000 -0.002 0.000 0.814 372 A HN 0.395 nan 8.150 nan 0.000 0.446 373 M N -1.635 117.943 119.600 -0.037 0.000 2.630 373 M HA 0.094 4.574 4.480 -0.000 0.000 0.254 373 M C 1.453 177.728 176.300 -0.042 0.000 1.092 373 M CA 1.054 56.324 55.300 -0.051 0.000 1.087 373 M CB 0.158 32.712 32.600 -0.076 0.000 1.453 373 M HN 0.653 nan 8.290 nan 0.000 0.509 374 G N -0.460 108.322 108.800 -0.029 0.000 2.296 374 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.188 374 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.188 374 G C 0.174 175.055 174.900 -0.031 0.000 1.000 374 G CA -0.273 44.812 45.100 -0.025 0.000 0.672 374 G HN 0.615 nan 8.290 nan 0.000 0.483 375 A N 0.729 123.520 122.820 -0.049 0.000 2.477 375 A HA 0.516 4.836 4.320 -0.000 0.000 0.246 375 A C 1.124 178.688 177.584 -0.034 0.000 1.078 375 A CA 0.962 52.950 52.037 -0.082 0.000 0.770 375 A CB 0.241 19.183 19.000 -0.096 0.000 1.011 375 A HN 0.248 nan 8.150 nan 0.000 0.494 376 D N 0.662 121.039 120.400 -0.038 0.000 2.183 376 D HA 0.124 4.764 4.640 -0.000 0.000 0.205 376 D C 0.090 176.528 176.300 0.229 0.000 0.962 376 D CA 1.535 55.617 54.000 0.137 0.000 0.849 376 D CB 0.067 41.038 40.800 0.285 0.000 0.978 376 D HN 0.623 nan 8.370 nan 0.000 0.488 377 F N -0.668 119.278 119.950 -0.006 0.000 2.685 377 F HA 0.594 5.120 4.527 -0.000 0.000 0.315 377 F C -1.271 174.515 175.800 -0.023 0.000 1.126 377 F CA -1.487 56.499 58.000 -0.022 0.000 0.950 377 F CB 0.971 39.947 39.000 -0.039 0.000 1.360 377 F HN -0.396 nan 8.300 nan 0.000 0.469 378 I N 2.561 123.234 120.570 0.172 0.000 2.465 378 I HA 0.455 4.625 4.170 -0.000 0.000 0.291 378 I C -0.796 175.417 176.117 0.161 0.000 1.014 378 I CA -0.829 60.507 61.300 0.061 0.000 1.093 378 I CB 2.109 40.098 38.000 -0.019 0.000 1.267 378 I HN 0.743 nan 8.210 nan 0.000 0.431 379 M N 7.046 126.718 119.600 0.119 0.000 2.180 379 M HA 0.622 5.101 4.480 -0.000 0.000 0.350 379 M C -1.907 174.485 176.300 0.154 0.000 1.125 379 M CA -0.429 54.977 55.300 0.176 0.000 1.031 379 M CB 1.028 33.701 32.600 0.122 0.000 1.623 379 M HN 0.441 nan 8.290 nan 0.000 0.451 380 L N 4.153 125.527 121.223 0.252 0.000 2.401 380 L HA 0.717 5.057 4.340 -0.000 0.000 0.266 380 L C 0.440 177.484 176.870 0.289 0.000 0.991 380 L CA -0.248 54.710 54.840 0.197 0.000 0.818 380 L CB 2.023 44.106 42.059 0.040 0.000 1.321 380 L HN 0.854 nan 8.230 nan 0.000 0.413 381 G N 0.088 108.979 108.800 0.152 0.000 2.805 381 G HA2 0.038 3.998 3.960 -0.000 0.000 0.214 381 G HA3 0.038 3.998 3.960 -0.000 0.000 0.214 381 G C 1.275 176.011 174.900 -0.272 0.000 1.220 381 G CA 0.076 45.244 45.100 0.114 0.000 0.854 381 G HN 0.532 nan 8.290 nan 0.000 0.623 382 R N -0.728 119.512 120.500 -0.434 0.000 2.113 382 R HA -0.210 4.130 4.340 -0.000 0.000 0.244 382 R C 2.218 178.188 176.300 -0.550 0.000 1.142 382 R CA 2.002 57.658 56.100 -0.739 0.000 0.953 382 R CB -0.649 29.463 30.300 -0.312 0.000 0.860 382 R HN 0.395 nan 8.270 nan 0.000 0.438 383 Y N 0.125 120.117 120.300 -0.513 0.000 2.114 383 Y HA -0.279 4.271 4.550 0.000 0.000 0.282 383 Y C 1.686 176.960 175.900 -1.045 0.000 1.165 383 Y CA 2.234 59.931 58.100 -0.673 0.000 1.148 383 Y CB -0.483 37.580 38.460 -0.662 0.000 0.972 383 Y HN 0.070 nan 8.280 nan 0.000 0.504 384 F N -0.990 118.621 119.950 -0.565 0.000 2.416 384 F HA 0.084 4.611 4.527 -0.001 0.000 0.296 384 F C 2.474 177.883 175.800 -0.652 0.000 1.099 384 F CA 0.459 58.060 58.000 -0.665 0.000 1.427 384 F CB -0.587 38.352 39.000 -0.103 0.000 1.079 384 F HN 0.088 nan 8.300 nan 0.000 0.536 385 A N 0.631 123.197 122.820 -0.423 0.000 2.024 385 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 385 A C 2.104 179.502 177.584 -0.310 0.000 1.164 385 A CA 1.302 53.117 52.037 -0.369 0.000 0.643 385 A CB -0.612 17.983 19.000 -0.675 0.000 0.806 385 A HN 0.342 nan 8.150 nan 0.000 0.451 386 R N -1.564 118.622 120.500 -0.524 0.000 2.235 386 R HA 0.070 4.410 4.340 -0.000 0.000 0.213 386 R C -0.437 175.774 176.300 -0.149 0.000 1.059 386 R CA 0.066 55.952 56.100 -0.357 0.000 0.997 386 R CB -0.119 29.878 30.300 -0.507 0.000 0.884 386 R HN 0.452 nan 8.270 nan 0.000 0.462 387 F N 0.704 120.603 119.950 -0.085 0.000 2.380 387 F HA 0.081 4.607 4.527 -0.000 0.000 0.325 387 F C 1.780 177.647 175.800 0.112 0.000 1.136 387 F CA -1.614 56.354 58.000 -0.053 0.000 1.171 387 F CB 0.488 39.455 39.000 -0.055 0.000 1.230 387 F HN -0.191 nan 8.300 nan 0.000 0.554 388 E N 1.015 121.450 120.200 0.391 0.000 2.130 388 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 388 E C 1.415 178.135 176.600 0.201 0.000 0.998 388 E CA 1.836 58.444 56.400 0.346 0.000 0.806 388 E CB -0.060 29.797 29.700 0.261 0.000 0.738 388 E HN 0.624 nan 8.360 nan 0.000 0.459 389 E N 0.197 120.501 120.200 0.174 0.000 2.418 389 E HA -0.005 4.345 4.350 -0.000 0.000 0.197 389 E C 0.347 177.005 176.600 0.096 0.000 1.026 389 E CA 0.637 57.100 56.400 0.105 0.000 0.862 389 E CB -0.115 29.623 29.700 0.063 0.000 0.799 389 E HN 0.281 nan 8.360 nan 0.000 0.518 390 S N 1.123 116.897 115.700 0.124 0.000 2.562 390 S HA 0.076 4.546 4.470 -0.000 0.000 0.281 390 S C -1.556 173.080 174.600 0.060 0.000 1.333 390 S CA -1.098 57.142 58.200 0.067 0.000 1.052 390 S CB 0.879 64.100 63.200 0.035 0.000 0.884 390 S HN -0.055 nan 8.310 nan 0.000 0.506 391 P HA 0.037 nan 4.420 nan 0.000 0.244 391 P C 0.592 177.942 177.300 0.083 0.000 1.211 391 P CA 0.362 63.501 63.100 0.064 0.000 0.760 391 P CB -0.638 31.107 31.700 0.074 0.000 0.961 392 T N -2.406 112.193 114.554 0.076 0.000 2.881 392 T HA 0.469 4.819 4.350 -0.000 0.000 0.278 392 T C 0.339 175.120 174.700 0.135 0.000 0.982 392 T CA -0.867 61.319 62.100 0.144 0.000 0.989 392 T CB 1.332 70.291 68.868 0.152 0.000 1.058 392 T HN -0.098 nan 8.240 nan 0.000 0.529 393 R N 0.534 121.131 120.500 0.161 0.000 2.490 393 R HA 0.411 4.751 4.340 -0.000 0.000 0.278 393 R C 0.106 176.466 176.300 0.100 0.000 1.069 393 R CA -0.605 55.562 56.100 0.112 0.000 1.080 393 R CB 0.645 31.011 30.300 0.111 0.000 1.030 393 R HN 0.539 nan 8.270 nan 0.000 0.491 394 K N 1.546 121.962 120.400 0.026 0.000 2.201 394 K HA 0.356 4.676 4.320 -0.000 0.000 0.278 394 K C -0.877 175.719 176.600 -0.006 0.000 1.027 394 K CA -0.399 55.871 56.287 -0.028 0.000 0.909 394 K CB 1.474 33.862 32.500 -0.187 0.000 1.062 394 K HN 0.196 nan 8.250 nan 0.000 0.465 395 V N 2.029 121.948 119.914 0.008 0.000 2.789 395 V HA 0.218 4.338 4.120 -0.000 0.000 0.311 395 V C -0.377 175.661 176.094 -0.094 0.000 1.073 395 V CA -0.943 61.340 62.300 -0.028 0.000 0.921 395 V CB 2.334 34.163 31.823 0.010 0.000 1.009 395 V HN 0.745 nan 8.190 nan 0.000 0.426 396 T N 5.382 119.877 114.554 -0.097 0.000 2.743 396 T HA 0.629 4.979 4.350 -0.000 0.000 0.293 396 T C -0.467 174.145 174.700 -0.146 0.000 0.945 396 T CA 0.084 62.124 62.100 -0.099 0.000 1.030 396 T CB 0.315 69.146 68.868 -0.063 0.000 0.912 396 T HN 0.320 nan 8.240 nan 0.000 0.483 397 I N 4.614 125.084 120.570 -0.166 0.000 2.420 397 I HA 0.325 4.495 4.170 -0.000 0.000 0.282 397 I C 0.138 176.198 176.117 -0.095 0.000 1.019 397 I CA -0.399 60.790 61.300 -0.185 0.000 1.130 397 I CB 0.837 38.647 38.000 -0.316 0.000 1.262 397 I HN 0.550 nan 8.210 nan 0.000 0.454 398 N N 5.292 123.953 118.700 -0.065 0.000 2.746 398 N HA -0.186 4.553 4.740 -0.000 0.000 0.250 398 N C 1.057 176.552 175.510 -0.024 0.000 1.055 398 N CA 1.052 54.081 53.050 -0.035 0.000 0.699 398 N CB -0.942 37.531 38.487 -0.024 0.000 0.919 398 N HN 1.154 nan 8.380 nan 0.000 0.548 399 G N -1.696 107.088 108.800 -0.026 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 -0.017 174.878 174.900 -0.008 0.000 0.975 399 G CA 0.752 45.844 45.100 -0.014 0.000 0.644 399 G HN 0.589 nan 8.290 nan 0.000 0.537 400 S N -0.406 115.285 115.700 -0.015 0.000 2.454 400 S HA 0.596 5.066 4.470 -0.000 0.000 0.306 400 S C 0.269 174.867 174.600 -0.004 0.000 1.100 400 S CA -0.563 57.638 58.200 0.003 0.000 1.087 400 S CB 2.449 65.654 63.200 0.008 0.000 1.019 400 S HN 0.612 nan 8.310 nan 0.000 0.480 401 V N 5.644 125.575 119.914 0.029 0.000 2.470 401 V HA 0.276 4.396 4.120 -0.000 0.000 0.276 401 V C 0.171 176.311 176.094 0.075 0.000 1.040 401 V CA 0.216 62.529 62.300 0.023 0.000 1.008 401 V CB 0.052 31.893 31.823 0.030 0.000 0.990 401 V HN 0.766 nan 8.190 nan 0.000 0.477 402 M N 4.573 124.195 119.600 0.037 0.000 2.796 402 M HA 0.661 5.141 4.480 -0.000 0.000 0.303 402 M C -0.622 175.763 176.300 0.142 0.000 1.240 402 M CA -0.902 54.460 55.300 0.103 0.000 0.831 402 M CB 2.233 34.869 32.600 0.060 0.000 1.750 402 M HN 0.393 nan 8.290 nan 0.000 0.484 403 K N 0.654 121.182 120.400 0.214 0.000 2.426 403 K HA 0.476 4.796 4.320 -0.000 0.000 0.251 403 K C -0.965 175.814 176.600 0.298 0.000 0.941 403 K CA -0.700 55.716 56.287 0.216 0.000 0.808 403 K CB 2.544 35.147 32.500 0.171 0.000 1.265 403 K HN 0.584 nan 8.250 nan 0.000 0.432 404 E N 1.243 121.626 120.200 0.305 0.000 2.373 404 E HA 0.083 4.432 4.350 -0.000 0.000 0.267 404 E C -1.180 175.595 176.600 0.292 0.000 1.032 404 E CA 0.072 56.664 56.400 0.319 0.000 0.889 404 E CB 0.543 30.494 29.700 0.419 0.000 0.984 404 E HN 0.308 nan 8.360 nan 0.000 0.425 405 Y N 3.209 123.565 120.300 0.094 0.000 2.358 405 Y HA 0.338 4.887 4.550 -0.001 0.000 0.324 405 Y C -2.100 173.835 175.900 0.059 0.000 1.123 405 Y CA -1.267 56.786 58.100 -0.079 0.000 1.067 405 Y CB 0.679 39.090 38.460 -0.081 0.000 1.230 405 Y HN 0.619 nan 8.280 nan 0.000 0.429 406 W N 4.471 125.478 121.300 -0.489 0.000 2.950 406 W HA 0.903 5.565 4.660 0.003 0.000 0.340 406 W C -0.492 175.724 176.519 -0.505 0.000 1.139 406 W CA -1.721 55.349 57.345 -0.458 0.000 1.188 406 W CB 0.957 30.265 29.460 -0.252 0.000 1.426 406 W HN 0.895 nan 8.180 nan 0.000 0.531 407 G N 1.320 110.027 108.800 -0.155 0.000 2.539 407 G HA2 0.178 4.138 3.960 -0.000 0.000 0.258 407 G HA3 0.178 4.138 3.960 -0.000 0.000 0.258 407 G C 0.427 175.361 174.900 0.057 0.000 1.202 407 G CA -0.487 44.539 45.100 -0.123 0.000 0.851 407 G HN 0.689 nan 8.290 nan 0.000 0.556 408 E N 1.273 121.511 120.200 0.063 0.000 2.338 408 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 408 E C 2.223 178.957 176.600 0.224 0.000 1.007 408 E CA 0.856 57.342 56.400 0.145 0.000 0.849 408 E CB 0.106 29.875 29.700 0.114 0.000 0.774 408 E HN 0.542 nan 8.360 nan 0.000 0.506 409 G N 1.266 110.178 108.800 0.188 0.000 3.141 409 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.218 409 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.218 409 G C 0.582 175.430 174.900 -0.087 0.000 1.170 409 G CA 0.144 45.210 45.100 -0.055 0.000 0.769 409 G HN 0.192 nan 8.290 nan 0.000 0.546 410 S N -0.285 115.422 115.700 0.011 0.000 2.632 410 S HA 0.371 4.841 4.470 -0.000 0.000 0.271 410 S C 1.706 176.294 174.600 -0.021 0.000 1.260 410 S CA 0.427 58.622 58.200 -0.010 0.000 1.010 410 S CB 1.720 64.930 63.200 0.017 0.000 0.965 410 S HN 0.354 nan 8.310 nan 0.000 0.534 411 S N 1.000 116.671 115.700 -0.049 0.000 2.442 411 S HA -0.194 4.276 4.470 -0.000 0.000 0.236 411 S C 1.787 176.337 174.600 -0.084 0.000 1.007 411 S CA 0.895 59.063 58.200 -0.053 0.000 0.965 411 S CB -0.615 62.550 63.200 -0.057 0.000 0.773 411 S HN 0.826 nan 8.310 nan 0.000 0.504 412 R N 1.390 121.798 120.500 -0.153 0.000 2.075 412 R HA 0.051 4.391 4.340 -0.000 0.000 0.232 412 R C 2.374 178.544 176.300 -0.217 0.000 1.126 412 R CA 1.313 57.232 56.100 -0.303 0.000 0.963 412 R CB -0.645 29.281 30.300 -0.623 0.000 0.858 412 R HN 0.512 nan 8.270 nan 0.000 0.435 413 A N 0.282 123.083 122.820 -0.031 0.000 1.903 413 A HA 0.062 4.381 4.320 -0.000 0.000 0.213 413 A C 0.916 178.567 177.584 0.112 0.000 1.185 413 A CA 0.828 52.955 52.037 0.150 0.000 0.628 413 A CB 0.006 19.189 19.000 0.304 0.000 0.830 413 A HN 0.468 nan 8.150 nan 0.000 0.446 414 R N -1.075 119.481 120.500 0.093 0.000 3.525 414 R HA -0.154 4.185 4.340 -0.000 0.000 0.276 414 R C -0.353 176.057 176.300 0.184 0.000 1.116 414 R CA 0.604 56.782 56.100 0.131 0.000 0.745 414 R CB -2.031 28.343 30.300 0.123 0.000 1.185 414 R HN 0.531 nan 8.270 nan 0.000 0.454 415 N N 1.424 120.212 118.700 0.146 0.000 3.050 415 N HA -0.046 4.694 4.740 -0.000 0.000 0.289 415 N C 1.179 176.747 175.510 0.096 0.000 1.209 415 N CA -0.295 52.789 53.050 0.058 0.000 1.154 415 N CB -0.010 38.522 38.487 0.075 0.000 1.444 415 N HN 0.474 nan 8.380 nan 0.000 0.529 416 W N 2.010 123.360 121.300 0.084 0.000 2.425 416 W HA -0.107 4.552 4.660 -0.001 0.000 0.277 416 W C 0.546 177.097 176.519 0.053 0.000 1.231 416 W CA 0.129 57.517 57.345 0.071 0.000 1.248 416 W CB -0.506 28.947 29.460 -0.012 0.000 1.117 416 W HN 0.305 nan 8.180 nan 0.000 0.568 417 Q N 1.144 120.449 119.800 -0.825 0.000 2.170 417 Q HA -0.169 4.171 4.340 -0.000 0.000 0.203 417 Q C 2.385 178.186 176.000 -0.331 0.000 0.976 417 Q CA 2.338 57.693 55.803 -0.746 0.000 0.858 417 Q CB -0.711 27.509 28.738 -0.863 0.000 0.907 417 Q HN 0.333 nan 8.270 nan 0.000 0.433 418 R N -0.558 119.769 120.500 -0.288 0.000 2.193 418 R HA -0.141 4.199 4.340 -0.000 0.000 0.229 418 R C 0.428 176.359 176.300 -0.616 0.000 1.110 418 R CA 1.125 56.967 56.100 -0.430 0.000 0.988 418 R CB 0.133 30.128 30.300 -0.507 0.000 0.871 418 R HN 0.345 nan 8.270 nan 0.000 0.458 419 Y N -0.508 119.763 120.300 -0.049 0.000 2.612 419 Y HA 0.229 4.779 4.550 -0.000 0.000 0.250 419 Y C -0.371 175.523 175.900 -0.010 0.000 1.175 419 Y CA -1.094 56.991 58.100 -0.026 0.000 1.205 419 Y CB 0.220 38.647 38.460 -0.054 0.000 1.201 419 Y HN -0.022 nan 8.280 nan 0.000 0.532 420 D N 1.221 121.661 120.400 0.067 0.000 2.450 420 D HA 0.063 4.703 4.640 -0.000 0.000 0.247 420 D C 0.165 176.457 176.300 -0.015 0.000 1.162 420 D CA 0.824 54.856 54.000 0.053 0.000 0.879 420 D CB 0.757 41.545 40.800 -0.020 0.000 1.163 420 D HN 0.286 nan 8.370 nan 0.000 0.472 421 L N 3.238 124.474 121.223 0.021 0.000 3.288 421 L HA 0.323 4.663 4.340 -0.000 0.000 0.293 421 L C 1.371 178.307 176.870 0.110 0.000 1.294 421 L CA -0.116 54.781 54.840 0.096 0.000 1.006 421 L CB 0.312 42.445 42.059 0.123 0.000 1.407 421 L HN 0.784 nan 8.230 nan 0.000 0.592 422 G N -0.261 108.488 108.800 -0.085 0.000 2.143 422 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.249 422 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.249 422 G C 0.541 175.443 174.900 0.004 0.000 0.981 422 G CA 0.092 45.159 45.100 -0.054 0.000 0.665 422 G HN 0.542 nan 8.290 nan 0.000 0.528 423 G N -0.494 108.301 108.800 -0.008 0.000 2.630 423 G HA2 0.567 4.527 3.960 -0.000 0.000 0.223 423 G HA3 0.567 4.527 3.960 -0.000 0.000 0.223 423 G C 0.261 175.103 174.900 -0.097 0.000 1.434 423 G CA -0.401 44.683 45.100 -0.027 0.000 1.057 423 G HN 0.457 nan 8.290 nan 0.000 0.570 424 K N 0.633 120.950 120.400 -0.138 0.000 2.355 424 K HA 0.079 4.398 4.320 -0.000 0.000 0.270 424 K C 0.350 176.665 176.600 -0.474 0.000 1.003 424 K CA 0.146 56.286 56.287 -0.245 0.000 0.957 424 K CB 0.706 33.084 32.500 -0.204 0.000 0.939 424 K HN 0.395 nan 8.250 nan 0.000 0.482 425 Q N 3.773 123.127 119.800 -0.744 0.000 3.047 425 Q HA -0.021 4.319 4.340 -0.000 0.000 0.273 425 Q C -0.443 174.546 176.000 -1.684 0.000 1.243 425 Q CA 0.436 55.197 55.803 -1.737 0.000 0.929 425 Q CB -0.779 27.176 28.738 -1.304 0.000 1.721 425 Q HN 0.432 nan 8.270 nan 0.000 0.471 426 K N -1.246 118.547 120.400 -1.011 0.000 2.579 426 K HA 0.385 4.705 4.320 -0.000 0.000 0.284 426 K C -1.398 175.098 176.600 -0.172 0.000 0.990 426 K CA -1.166 54.805 56.287 -0.527 0.000 0.880 426 K CB 0.941 33.239 32.500 -0.336 0.000 1.488 426 K HN -0.031 nan 8.250 nan 0.000 0.425 427 L N 2.499 123.692 121.223 -0.050 0.000 2.385 427 L HA 0.173 4.513 4.340 -0.000 0.000 0.281 427 L C 0.871 177.634 176.870 -0.179 0.000 1.106 427 L CA 0.644 55.438 54.840 -0.076 0.000 0.856 427 L CB 0.902 42.931 42.059 -0.050 0.000 1.186 427 L HN 0.857 nan 8.230 nan 0.000 0.453 428 S N 4.815 120.328 115.700 -0.311 0.000 2.382 428 S HA 0.009 4.479 4.470 -0.000 0.000 0.228 428 S C -0.088 174.432 174.600 -0.134 0.000 1.027 428 S CA 1.279 59.317 58.200 -0.269 0.000 0.991 428 S CB -0.304 62.671 63.200 -0.374 0.000 0.823 428 S HN 0.597 nan 8.310 nan 0.000 0.469 429 F N -1.083 118.831 119.950 -0.059 0.000 2.744 429 F HA 0.533 5.059 4.527 -0.001 0.000 0.311 429 F C -1.059 174.669 175.800 -0.120 0.000 1.144 429 F CA -1.578 56.378 58.000 -0.073 0.000 0.938 429 F CB 0.656 39.621 39.000 -0.059 0.000 1.292 429 F HN -0.292 nan 8.300 nan 0.000 0.444 430 E N 0.961 121.240 120.200 0.132 0.000 2.373 430 E HA 0.200 4.550 4.350 -0.000 0.000 0.267 430 E C -0.385 176.234 176.600 0.033 0.000 1.032 430 E CA -0.007 56.395 56.400 0.003 0.000 0.889 430 E CB 0.968 30.669 29.700 0.002 0.000 0.984 430 E HN 0.753 nan 8.360 nan 0.000 0.425 431 E N 0.935 121.052 120.200 -0.137 0.000 2.676 431 E HA 0.202 4.552 4.350 -0.000 0.000 0.222 431 E C 0.077 176.646 176.600 -0.051 0.000 0.968 431 E CA -0.313 56.027 56.400 -0.101 0.000 1.090 431 E CB 1.434 30.958 29.700 -0.294 0.000 1.066 431 E HN 0.530 nan 8.360 nan 0.000 0.496 432 G N 0.920 109.690 108.800 -0.050 0.000 2.690 432 G HA2 0.530 4.490 3.960 -0.000 0.000 0.291 432 G HA3 0.530 4.490 3.960 -0.000 0.000 0.291 432 G C -0.843 174.046 174.900 -0.019 0.000 1.403 432 G CA -0.545 44.546 45.100 -0.015 0.000 0.864 432 G HN 0.033 nan 8.290 nan 0.000 0.480 433 V N -1.924 117.976 119.914 -0.024 0.000 3.103 433 V HA 0.844 4.964 4.120 -0.000 0.000 0.318 433 V C -1.084 174.993 176.094 -0.028 0.000 1.114 433 V CA -1.082 61.203 62.300 -0.026 0.000 1.020 433 V CB 2.112 33.924 31.823 -0.019 0.000 1.085 433 V HN 0.617 nan 8.190 nan 0.000 0.446 434 D N 1.222 121.598 120.400 -0.040 0.000 2.193 434 D HA 0.740 5.380 4.640 -0.000 0.000 0.244 434 D C -0.130 176.104 176.300 -0.110 0.000 1.064 434 D CA 0.552 54.523 54.000 -0.049 0.000 0.845 434 D CB 1.741 42.466 40.800 -0.125 0.000 1.148 434 D HN 1.203 nan 8.370 nan 0.000 0.464 435 S N 1.988 117.610 115.700 -0.131 0.000 2.790 435 S HA 0.629 5.098 4.470 -0.000 0.000 0.292 435 S C -1.425 173.004 174.600 -0.284 0.000 1.197 435 S CA -0.844 57.248 58.200 -0.180 0.000 0.851 435 S CB 0.742 63.947 63.200 0.009 0.000 1.217 435 S HN 0.384 nan 8.310 nan 0.000 0.526 436 Y N -0.056 120.328 120.300 0.140 0.000 2.462 436 Y HA 0.692 5.241 4.550 -0.002 0.000 0.346 436 Y C -0.151 175.817 175.900 0.114 0.000 0.976 436 Y CA -0.976 57.203 58.100 0.131 0.000 1.044 436 Y CB 2.339 40.854 38.460 0.092 0.000 1.230 436 Y HN 0.757 nan 8.280 nan 0.000 0.455 437 V N 0.049 120.116 119.914 0.255 0.000 2.914 437 V HA 0.727 4.847 4.120 -0.000 0.000 0.314 437 V C -2.879 173.276 176.094 0.101 0.000 1.084 437 V CA -3.139 59.233 62.300 0.119 0.000 0.963 437 V CB 2.020 33.840 31.823 -0.005 0.000 1.025 437 V HN 0.528 nan 8.190 nan 0.000 0.432 438 P HA 0.071 nan 4.420 nan 0.000 0.268 438 P C -1.110 176.236 177.300 0.076 0.000 1.204 438 P CA 0.221 63.360 63.100 0.066 0.000 0.768 438 P CB 0.326 32.045 31.700 0.032 0.000 0.842 439 Y N 3.254 123.556 120.300 0.003 0.000 2.465 439 Y HA 0.289 4.840 4.550 0.001 0.000 0.331 439 Y C 0.946 176.860 175.900 0.022 0.000 1.102 439 Y CA -0.099 58.009 58.100 0.012 0.000 1.358 439 Y CB 0.526 39.002 38.460 0.027 0.000 1.213 439 Y HN 0.514 nan 8.280 nan 0.000 0.525 440 A N 4.304 126.842 122.820 -0.471 0.000 2.431 440 A HA 0.594 4.913 4.320 -0.000 0.000 0.239 440 A C 1.152 178.445 177.584 -0.485 0.000 1.230 440 A CA 0.508 52.339 52.037 -0.344 0.000 0.928 440 A CB -0.712 18.240 19.000 -0.081 0.000 1.006 440 A HN 1.607 nan 8.150 nan 0.000 0.520 441 G N 0.102 108.275 108.800 -1.045 0.000 2.445 441 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.212 441 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.212 441 G C -0.567 174.173 174.900 -0.266 0.000 1.217 441 G CA -0.404 44.326 45.100 -0.616 0.000 1.002 441 G HN 0.387 nan 8.290 nan 0.000 0.574 442 K N 0.353 120.617 120.400 -0.226 0.000 2.218 442 K HA 0.429 4.749 4.320 -0.000 0.000 0.276 442 K C 1.584 177.838 176.600 -0.578 0.000 1.022 442 K CA -0.137 56.003 56.287 -0.245 0.000 0.946 442 K CB 1.979 34.390 32.500 -0.149 0.000 1.000 442 K HN 0.513 nan 8.250 nan 0.000 0.468 443 L N 3.554 124.400 121.223 -0.628 0.000 2.012 443 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 443 L C 2.585 179.129 176.870 -0.543 0.000 1.073 443 L CA 1.818 56.093 54.840 -0.941 0.000 0.748 443 L CB -0.197 41.690 42.059 -0.287 0.000 0.891 443 L HN 0.695 nan 8.230 nan 0.000 0.431 444 K N -0.259 119.967 120.400 -0.290 0.000 2.034 444 K HA -0.268 4.052 4.320 -0.000 0.000 0.214 444 K C 1.717 178.212 176.600 -0.175 0.000 1.051 444 K CA 2.327 58.509 56.287 -0.175 0.000 0.931 444 K CB -0.275 32.154 32.500 -0.118 0.000 0.715 444 K HN 0.466 nan 8.250 nan 0.000 0.446 445 D N 0.310 120.587 120.400 -0.205 0.000 2.117 445 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 445 D C 1.769 177.969 176.300 -0.167 0.000 0.987 445 D CA 0.929 54.833 54.000 -0.159 0.000 0.829 445 D CB -0.384 40.327 40.800 -0.148 0.000 0.961 445 D HN 0.339 nan 8.370 nan 0.000 0.460 446 N N 0.547 119.068 118.700 -0.297 0.000 2.106 446 N HA -0.090 4.650 4.740 -0.000 0.000 0.188 446 N C 2.106 177.593 175.510 -0.037 0.000 1.029 446 N CA 0.551 53.470 53.050 -0.217 0.000 0.848 446 N CB -0.045 38.170 38.487 -0.452 0.000 1.007 446 N HN 0.037 nan 8.380 nan 0.000 0.423 447 V N 1.919 121.796 119.914 -0.062 0.000 2.407 447 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 447 V C 2.435 178.557 176.094 0.047 0.000 1.055 447 V CA 1.570 63.932 62.300 0.104 0.000 1.049 447 V CB -0.503 31.386 31.823 0.110 0.000 0.662 447 V HN 0.386 nan 8.190 nan 0.000 0.455 448 E N 0.384 120.579 120.200 -0.008 0.000 2.051 448 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 448 E C 2.242 178.844 176.600 0.003 0.000 0.991 448 E CA 1.464 57.859 56.400 -0.008 0.000 0.799 448 E CB -0.243 29.440 29.700 -0.028 0.000 0.748 448 E HN 0.552 nan 8.360 nan 0.000 0.449 449 A N 0.536 123.357 122.820 0.002 0.000 1.902 449 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 449 A C 2.399 180.004 177.584 0.034 0.000 1.181 449 A CA 1.837 53.882 52.037 0.013 0.000 0.623 449 A CB -0.628 18.377 19.000 0.008 0.000 0.818 449 A HN 0.301 nan 8.150 nan 0.000 0.443 450 S N 0.008 115.747 115.700 0.065 0.000 2.348 450 S HA -0.101 4.369 4.470 -0.000 0.000 0.221 450 S C 1.792 176.403 174.600 0.017 0.000 1.033 450 S CA 1.552 59.788 58.200 0.060 0.000 1.010 450 S CB -0.494 62.762 63.200 0.094 0.000 0.891 450 S HN 0.510 nan 8.310 nan 0.000 0.442 451 L N 1.717 122.949 121.223 0.015 0.000 2.275 451 L HA -0.076 4.264 4.340 -0.000 0.000 0.215 451 L C 2.016 178.888 176.870 0.004 0.000 1.119 451 L CA 0.632 55.474 54.840 0.003 0.000 0.790 451 L CB -0.674 41.389 42.059 0.007 0.000 0.919 451 L HN 0.273 nan 8.230 nan 0.000 0.443 452 N N 0.576 119.281 118.700 0.008 0.000 2.244 452 N HA -0.136 4.603 4.740 -0.000 0.000 0.183 452 N C 1.742 177.256 175.510 0.007 0.000 1.016 452 N CA 1.111 54.163 53.050 0.005 0.000 0.866 452 N CB 0.001 38.490 38.487 0.003 0.000 0.980 452 N HN 0.395 nan 8.380 nan 0.000 0.430 453 K N 0.362 120.769 120.400 0.012 0.000 2.062 453 K HA 0.023 4.343 4.320 -0.000 0.000 0.205 453 K C 2.015 178.625 176.600 0.016 0.000 1.051 453 K CA 0.618 56.915 56.287 0.016 0.000 0.941 453 K CB -0.059 32.459 32.500 0.029 0.000 0.719 453 K HN -0.069 nan 8.250 nan 0.000 0.440 454 V N 2.175 122.095 119.914 0.010 0.000 2.295 454 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 454 V C 2.069 178.167 176.094 0.005 0.000 1.049 454 V CA 1.781 64.084 62.300 0.005 0.000 1.024 454 V CB -0.411 31.405 31.823 -0.012 0.000 0.648 454 V HN 0.294 nan 8.190 nan 0.000 0.447 455 K N 0.014 120.416 120.400 0.003 0.000 2.057 455 K HA -0.141 4.179 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 1.718 58.007 56.287 0.002 0.000 0.931 455 K CB -0.340 32.161 32.500 0.001 0.000 0.714 455 K HN 0.375 nan 8.250 nan 0.000 0.440 456 S N 0.443 116.145 115.700 0.004 0.000 2.356 456 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 456 S C 2.035 176.637 174.600 0.004 0.000 1.032 456 S CA 1.719 59.920 58.200 0.002 0.000 1.005 456 S CB -0.330 62.871 63.200 0.001 0.000 0.867 456 S HN 0.347 nan 8.310 nan 0.000 0.449 457 T N 2.495 117.054 114.554 0.008 0.000 2.746 457 T HA -0.005 4.345 4.350 -0.000 0.000 0.267 457 T C 1.828 176.535 174.700 0.011 0.000 1.039 457 T CA 1.176 63.283 62.100 0.012 0.000 1.142 457 T CB -0.332 68.550 68.868 0.025 0.000 0.866 457 T HN 0.309 nan 8.240 nan 0.000 0.444 458 M N 0.463 120.069 119.600 0.010 0.000 2.149 458 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 458 M C 2.595 178.899 176.300 0.006 0.000 1.064 458 M CA 1.242 56.547 55.300 0.008 0.000 1.102 458 M CB -0.696 31.907 32.600 0.006 0.000 1.369 458 M HN 0.343 nan 8.290 nan 0.000 0.408 459 C N 0.375 119.678 119.300 0.004 0.000 2.440 459 C HA -0.116 4.344 4.460 -0.000 0.000 0.278 459 C C 2.214 177.206 174.990 0.003 0.000 1.295 459 C CA 1.073 60.093 59.018 0.003 0.000 1.738 459 C CB -1.575 26.166 27.740 0.001 0.000 1.987 459 C HN 0.603 nan 8.230 nan 0.000 0.492 460 N N -0.214 118.488 118.700 0.003 0.000 2.223 460 N HA -0.131 4.609 4.740 -0.000 0.000 0.185 460 N C 1.213 176.726 175.510 0.005 0.000 1.016 460 N CA 1.498 54.549 53.050 0.003 0.000 0.863 460 N CB -0.183 38.304 38.487 0.001 0.000 0.983 460 N HN 0.478 nan 8.380 nan 0.000 0.429 461 C N -0.153 119.152 119.300 0.008 0.000 2.626 461 C HA 0.333 4.793 4.460 -0.000 0.000 0.266 461 C C 1.592 176.588 174.990 0.009 0.000 1.317 461 C CA 0.110 59.134 59.018 0.011 0.000 1.716 461 C CB -1.224 26.525 27.740 0.014 0.000 1.819 461 C HN 0.659 nan 8.230 nan 0.000 0.578 462 G N 0.765 109.569 108.800 0.007 0.000 2.176 462 G HA2 0.017 3.977 3.960 -0.000 0.000 0.252 462 G HA3 0.017 3.977 3.960 -0.000 0.000 0.252 462 G C -0.074 174.830 174.900 0.006 0.000 1.024 462 G CA 0.294 45.398 45.100 0.006 0.000 0.755 462 G HN 0.970 nan 8.290 nan 0.000 0.507 463 A N -0.680 122.143 122.820 0.006 0.000 2.342 463 A HA 0.845 5.165 4.320 -0.000 0.000 0.323 463 A C 0.791 178.376 177.584 0.003 0.000 1.125 463 A CA -0.509 51.531 52.037 0.005 0.000 0.785 463 A CB 1.140 20.143 19.000 0.006 0.000 1.221 463 A HN 0.628 nan 8.150 nan 0.000 0.463 464 L N 1.468 122.692 121.223 0.001 0.000 2.766 464 L HA 0.208 4.548 4.340 -0.000 0.000 0.242 464 L C 0.736 177.604 176.870 -0.003 0.000 1.136 464 L CA 0.687 55.527 54.840 -0.001 0.000 0.933 464 L CB 0.307 42.364 42.059 -0.002 0.000 1.241 464 L HN 0.918 nan 8.230 nan 0.000 0.522 465 T N -5.270 109.283 114.554 -0.002 0.000 2.843 465 T HA 0.417 4.767 4.350 -0.000 0.000 0.302 465 T C 0.892 175.592 174.700 0.000 0.000 1.232 465 T CA -0.656 61.442 62.100 -0.004 0.000 1.009 465 T CB 1.631 70.493 68.868 -0.010 0.000 1.254 465 T HN -0.110 nan 8.240 nan 0.000 0.504 466 I N 0.765 121.337 120.570 0.003 0.000 2.226 466 I HA 0.009 4.179 4.170 -0.000 0.000 0.245 466 I C -0.873 175.250 176.117 0.010 0.000 1.100 466 I CA 0.694 62.001 61.300 0.011 0.000 1.374 466 I CB -0.990 37.024 38.000 0.023 0.000 1.057 466 I HN 0.510 nan 8.210 nan 0.000 0.413 467 P HA -0.171 nan 4.420 nan 0.000 0.217 467 P C 1.576 178.878 177.300 0.003 0.000 1.150 467 P CA 1.311 64.409 63.100 -0.003 0.000 0.832 467 P CB -0.024 31.659 31.700 -0.028 0.000 0.787 468 Q N -1.007 118.794 119.800 0.002 0.000 2.084 468 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 468 Q C 2.074 178.080 176.000 0.009 0.000 0.978 468 Q CA 1.156 56.962 55.803 0.005 0.000 0.844 468 Q CB -0.804 27.936 28.738 0.003 0.000 0.898 468 Q HN 0.177 nan 8.270 nan 0.000 0.426 469 L N 1.053 122.281 121.223 0.009 0.000 2.017 469 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 469 L C 2.049 178.927 176.870 0.012 0.000 1.073 469 L CA 1.825 56.671 54.840 0.010 0.000 0.745 469 L CB -0.365 41.699 42.059 0.009 0.000 0.894 469 L HN 0.171 nan 8.230 nan 0.000 0.432 470 Q N -1.398 118.410 119.800 0.013 0.000 2.226 470 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 470 Q C 2.344 178.355 176.000 0.018 0.000 0.975 470 Q CA 1.510 57.322 55.803 0.015 0.000 0.866 470 Q CB -0.193 28.559 28.738 0.023 0.000 0.915 470 Q HN 0.633 nan 8.270 nan 0.000 0.440 471 S N 0.425 116.136 115.700 0.019 0.000 2.404 471 S HA -0.021 4.449 4.470 -0.000 0.000 0.223 471 S C 1.611 176.223 174.600 0.020 0.000 1.040 471 S CA 0.610 58.824 58.200 0.022 0.000 0.957 471 S CB 0.211 63.425 63.200 0.022 0.000 0.826 471 S HN 0.193 nan 8.310 nan 0.000 0.491 472 K N 1.204 121.615 120.400 0.017 0.000 2.314 472 K HA 0.338 4.658 4.320 -0.000 0.000 0.198 472 K C 0.743 177.354 176.600 0.019 0.000 1.045 472 K CA 0.345 56.642 56.287 0.017 0.000 0.988 472 K CB -0.061 32.448 32.500 0.014 0.000 0.783 472 K HN 0.400 nan 8.250 nan 0.000 0.484 473 A N 2.425 125.256 122.820 0.019 0.000 2.565 473 A HA -0.025 4.295 4.320 -0.000 0.000 0.237 473 A C -0.390 177.210 177.584 0.027 0.000 1.053 473 A CA 0.559 52.610 52.037 0.023 0.000 0.755 473 A CB 0.059 19.070 19.000 0.020 0.000 0.980 473 A HN 0.149 nan 8.150 nan 0.000 0.506 474 K N 2.335 122.755 120.400 0.033 0.000 2.425 474 K HA 0.532 4.851 4.320 -0.000 0.000 0.259 474 K C -1.326 175.307 176.600 0.055 0.000 0.978 474 K CA 0.042 56.352 56.287 0.038 0.000 0.883 474 K CB 1.475 33.994 32.500 0.031 0.000 1.110 474 K HN 0.646 nan 8.250 nan 0.000 0.436 475 I N 1.765 122.378 120.570 0.071 0.000 2.389 475 I HA 0.235 4.405 4.170 -0.000 0.000 0.288 475 I C 0.051 176.257 176.117 0.148 0.000 0.999 475 I CA -0.687 60.685 61.300 0.119 0.000 1.129 475 I CB 2.062 40.128 38.000 0.110 0.000 1.288 475 I HN 0.432 nan 8.210 nan 0.000 0.444 476 T N 6.506 121.151 114.554 0.150 0.000 2.912 476 T HA 0.634 4.984 4.350 -0.000 0.000 0.288 476 T C -0.429 174.278 174.700 0.013 0.000 1.030 476 T CA -0.453 61.694 62.100 0.078 0.000 1.020 476 T CB 1.133 70.017 68.868 0.027 0.000 1.056 476 T HN 0.341 nan 8.240 nan 0.000 0.480 477 L N 3.206 124.334 121.223 -0.159 0.000 2.439 477 L HA 0.647 4.986 4.340 -0.000 0.000 0.261 477 L C -0.541 176.198 176.870 -0.219 0.000 1.153 477 L CA -0.741 53.852 54.840 -0.412 0.000 0.808 477 L CB 1.474 43.223 42.059 -0.515 0.000 1.126 477 L HN 0.377 nan 8.230 nan 0.000 0.460 478 V N 0.647 120.435 119.914 -0.211 0.000 2.588 478 V HA 0.280 4.400 4.120 -0.000 0.000 0.304 478 V C 0.057 176.099 176.094 -0.086 0.000 1.042 478 V CA -0.801 61.438 62.300 -0.102 0.000 0.877 478 V CB 1.845 33.640 31.823 -0.047 0.000 0.996 478 V HN 0.902 nan 8.190 nan 0.000 0.425 479 S N 2.680 118.345 115.700 -0.060 0.000 2.584 479 S HA 0.104 4.574 4.470 -0.000 0.000 0.270 479 S C 1.534 176.119 174.600 -0.024 0.000 1.346 479 S CA 0.211 58.386 58.200 -0.041 0.000 1.018 479 S CB 1.176 64.356 63.200 -0.034 0.000 0.899 479 S HN 1.207 nan 8.310 nan 0.000 0.542 480 S N 1.314 117.007 115.700 -0.012 0.000 2.382 480 S HA -0.120 4.349 4.470 -0.000 0.000 0.228 480 S C 1.657 176.251 174.600 -0.009 0.000 1.027 480 S CA 1.129 59.329 58.200 -0.000 0.000 0.991 480 S CB -1.075 62.129 63.200 0.007 0.000 0.823 480 S HN 0.627 nan 8.310 nan 0.000 0.469 481 V N 1.893 121.794 119.914 -0.020 0.000 2.515 481 V HA -0.088 4.032 4.120 -0.000 0.000 0.250 481 V C 2.779 178.845 176.094 -0.047 0.000 1.058 481 V CA 1.886 64.165 62.300 -0.035 0.000 1.064 481 V CB -1.018 30.783 31.823 -0.037 0.000 0.675 481 V HN 0.545 nan 8.190 nan 0.000 0.461 482 S N -0.068 115.609 115.700 -0.038 0.000 2.402 482 S HA -0.054 4.416 4.470 -0.000 0.000 0.229 482 S C 1.928 176.510 174.600 -0.029 0.000 1.021 482 S CA 0.961 59.137 58.200 -0.039 0.000 0.974 482 S CB -0.188 62.992 63.200 -0.033 0.000 0.800 482 S HN 0.379 nan 8.310 nan 0.000 0.484 483 I N 1.353 121.914 120.570 -0.014 0.000 2.226 483 I HA -0.099 4.071 4.170 -0.000 0.000 0.245 483 I C 2.267 178.384 176.117 -0.000 0.000 1.100 483 I CA 1.031 62.334 61.300 0.005 0.000 1.374 483 I CB -1.424 36.594 38.000 0.030 0.000 1.057 483 I HN 0.152 nan 8.210 nan 0.000 0.413 484 V N 0.937 120.842 119.914 -0.015 0.000 2.332 484 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 484 V C 2.564 178.632 176.094 -0.043 0.000 1.055 484 V CA 2.065 64.351 62.300 -0.023 0.000 1.038 484 V CB -0.712 31.083 31.823 -0.047 0.000 0.651 484 V HN 0.484 nan 8.190 nan 0.000 0.450 485 E N 0.360 120.500 120.200 -0.101 0.000 2.204 485 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 485 E C 2.198 178.837 176.600 0.065 0.000 0.990 485 E CA 1.189 57.507 56.400 -0.136 0.000 0.821 485 E CB -0.360 29.257 29.700 -0.140 0.000 0.750 485 E HN 0.595 nan 8.360 nan 0.000 0.477 486 G N 0.505 109.318 108.800 0.022 0.000 2.443 486 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.219 486 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.219 486 G C 0.724 175.632 174.900 0.014 0.000 1.131 486 G CA 0.528 45.632 45.100 0.008 0.000 0.775 486 G HN 0.356 nan 8.290 nan 0.000 0.547 487 G N -0.722 108.105 108.800 0.046 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 0.016 174.957 174.900 0.069 0.000 1.311 487 G CA -0.014 45.102 45.100 0.026 0.000 1.030 487 G HN 0.494 nan 8.290 nan 0.000 0.509 488 A N -0.239 122.584 122.820 0.005 0.000 2.462 488 A HA 0.585 4.905 4.320 -0.000 0.000 0.243 488 A C -0.000 177.595 177.584 0.019 0.000 1.076 488 A CA 0.249 52.254 52.037 -0.053 0.000 0.773 488 A CB -0.249 18.718 19.000 -0.054 0.000 1.010 488 A HN 1.389 nan 8.150 nan 0.000 0.493 489 H N -1.694 117.367 119.070 -0.015 0.000 3.046 489 H HA 0.555 5.110 4.556 -0.000 0.000 0.363 489 H C -0.660 174.664 175.328 -0.008 0.000 1.203 489 H CA -0.532 55.510 56.048 -0.010 0.000 1.169 489 H CB 0.881 30.637 29.762 -0.010 0.000 1.851 489 H HN 0.607 nan 8.280 nan 0.000 0.546 490 D N 0.025 120.503 120.400 0.130 0.000 2.945 490 D HA -0.142 4.498 4.640 -0.000 0.000 0.225 490 D C -0.338 175.967 176.300 0.009 0.000 1.158 490 D CA 1.421 55.469 54.000 0.081 0.000 0.805 490 D CB -1.389 39.502 40.800 0.152 0.000 1.098 490 D HN 0.619 nan 8.370 nan 0.000 0.426 491 V N -3.218 116.688 119.914 -0.013 0.000 3.049 491 V HA 0.641 4.761 4.120 -0.000 0.000 0.309 491 V C -0.067 176.018 176.094 -0.015 0.000 1.148 491 V CA -1.145 61.138 62.300 -0.028 0.000 0.990 491 V CB 2.847 34.633 31.823 -0.062 0.000 1.039 491 V HN 0.005 nan 8.190 nan 0.000 0.430 492 I N 2.860 123.423 120.570 -0.013 0.000 2.297 492 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 492 I C -0.093 176.017 176.117 -0.012 0.000 1.033 492 I CA -0.795 60.500 61.300 -0.007 0.000 1.253 492 I CB 1.645 39.643 38.000 -0.003 0.000 1.396 492 I HN 0.501 nan 8.210 nan 0.000 0.476 493 V N 7.615 127.522 119.914 -0.011 0.000 2.485 493 V HA 0.006 4.126 4.120 -0.000 0.000 0.287 493 V C 0.720 176.808 176.094 -0.009 0.000 1.022 493 V CA 0.020 62.312 62.300 -0.014 0.000 1.067 493 V CB 0.478 32.293 31.823 -0.013 0.000 0.967 493 V HN 0.704 nan 8.190 nan 0.000 0.479 494 K N 0.000 120.393 120.400 -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 56.282 56.287 -0.008 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