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 3huf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWIIEAEGDI LKGKSRILFP GTYIVGRNVS DDSSHIQVIS KSISKRHARF DATA SEQUENCE TILTPSEKDY FTGGPCEFEV KDLDTKFGTK VNEKVVGQNG DSYKEKDLKI DATA SEQUENCE QLGKCPFTIN AYWRSMCIQF DNPEMLSQWA SNLNLLGIPT GLRDSDATTH DATA SEQUENCE FVMNRQAGSS ITVGTMYAFL KKTVIIDDSY LQYLSTVKES VIEDASLMPD DATA SEQUENCE ALECFKNIIK NNDQFPSSPE DCINSLEGFS CAMLNTSSES HHLLELLGLR DATA SEQUENCE ISTFMXXXXX XKELISKTDF VVLNXXXXXX XXXXXXXGIF CLTIEQLWKI DATA SEQUENCE IIERNSRELI SKEIERLKYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.842 176.300 -0.763 0.000 1.140 1 M CA 0.000 54.741 55.300 -0.932 0.000 0.988 1 M CB 0.000 32.425 32.600 -0.292 0.000 1.302 2 W N 2.019 123.266 121.300 -0.087 0.000 2.315 2 W HA 0.695 5.355 4.660 0.000 0.000 0.316 2 W C -0.789 175.619 176.519 -0.185 0.000 1.211 2 W CA -0.192 57.187 57.345 0.057 0.000 1.201 2 W CB 0.855 30.496 29.460 0.302 0.000 1.184 2 W HN 0.329 nan 8.180 nan 0.000 0.544 3 I N 4.833 125.378 120.570 -0.041 0.000 2.647 3 I HA 0.433 4.603 4.170 0.001 0.000 0.295 3 I C -0.266 175.633 176.117 -0.363 0.000 1.078 3 I CA -1.036 60.066 61.300 -0.330 0.000 1.048 3 I CB 1.628 39.244 38.000 -0.639 0.000 1.239 3 I HN 0.220 nan 8.210 nan 0.000 0.421 4 I N 2.107 122.562 120.570 -0.192 0.000 2.646 4 I HA 0.883 5.053 4.170 0.001 0.000 0.299 4 I C -0.874 175.244 176.117 0.003 0.000 1.036 4 I CA -0.338 60.916 61.300 -0.077 0.000 1.074 4 I CB 2.087 40.094 38.000 0.013 0.000 1.258 4 I HN 0.789 nan 8.210 nan 0.000 0.430 5 E N 4.337 124.599 120.200 0.103 0.000 2.454 5 E HA 0.891 5.242 4.350 0.001 0.000 0.279 5 E C -1.677 174.982 176.600 0.099 0.000 1.029 5 E CA -1.343 55.123 56.400 0.111 0.000 0.831 5 E CB 2.138 31.939 29.700 0.169 0.000 1.405 5 E HN 0.930 nan 8.360 nan 0.000 0.463 6 A N 0.576 123.432 122.820 0.061 0.000 2.594 6 A HA 0.606 4.927 4.320 0.001 0.000 0.291 6 A C -1.204 176.383 177.584 0.004 0.000 1.105 6 A CA -0.684 51.383 52.037 0.049 0.000 0.694 6 A CB 1.860 20.885 19.000 0.043 0.000 1.291 6 A HN 0.646 nan 8.150 nan 0.000 0.410 7 E N -0.282 119.927 120.200 0.015 0.000 2.292 7 E HA 0.565 4.915 4.350 0.001 0.000 0.258 7 E C 0.822 177.178 176.600 -0.407 0.000 1.115 7 E CA 1.109 57.469 56.400 -0.067 0.000 0.929 7 E CB 1.073 30.837 29.700 0.106 0.000 1.161 7 E HN 2.009 nan 8.360 nan 0.000 0.453 8 G N 1.447 109.816 108.800 -0.719 0.000 2.692 8 G HA2 -0.297 3.664 3.960 0.001 0.000 0.248 8 G HA3 -0.297 3.664 3.960 0.001 0.000 0.248 8 G C -0.047 174.554 174.900 -0.498 0.000 1.340 8 G CA 0.156 44.595 45.100 -1.102 0.000 0.896 8 G HN 0.642 nan 8.290 nan 0.000 0.570 9 D N -0.037 120.131 120.400 -0.387 0.000 2.525 9 D HA 0.302 4.942 4.640 0.001 0.000 0.229 9 D C 2.231 178.454 176.300 -0.128 0.000 1.202 9 D CA 0.368 54.254 54.000 -0.190 0.000 0.828 9 D CB -0.308 40.412 40.800 -0.132 0.000 1.008 9 D HN 0.643 nan 8.370 nan 0.000 0.493 10 I N -2.755 117.731 120.570 -0.140 0.000 2.676 10 I HA -0.015 4.156 4.170 0.001 0.000 0.259 10 I C 0.989 177.092 176.117 -0.024 0.000 1.194 10 I CA 1.048 62.319 61.300 -0.048 0.000 1.473 10 I CB 0.020 38.026 38.000 0.010 0.000 1.096 10 I HN -0.094 nan 8.210 nan 0.000 0.443 11 L N 1.246 122.451 121.223 -0.031 0.000 2.928 11 L HA 0.312 4.653 4.340 0.001 0.000 0.246 11 L C 0.305 177.163 176.870 -0.019 0.000 1.239 11 L CA -0.185 54.647 54.840 -0.014 0.000 1.035 11 L CB -0.263 41.796 42.059 0.000 0.000 1.360 11 L HN 0.212 nan 8.230 nan 0.000 0.529 12 K N -0.072 120.310 120.400 -0.031 0.000 3.130 12 K HA -0.251 4.070 4.320 0.001 0.000 0.282 12 K C 1.070 177.652 176.600 -0.030 0.000 1.145 12 K CA 0.502 56.772 56.287 -0.029 0.000 0.831 12 K CB -1.776 30.715 32.500 -0.015 0.000 1.226 12 K HN 0.646 nan 8.250 nan 0.000 0.478 13 G N -0.075 108.701 108.800 -0.041 0.000 2.155 13 G HA2 -0.366 3.595 3.960 0.001 0.000 0.257 13 G HA3 -0.366 3.595 3.960 0.001 0.000 0.257 13 G C -0.104 174.789 174.900 -0.013 0.000 0.983 13 G CA 0.974 46.054 45.100 -0.034 0.000 0.676 13 G HN 0.349 nan 8.290 nan 0.000 0.528 14 K N 0.364 120.761 120.400 -0.006 0.000 2.156 14 K HA 0.660 4.981 4.320 0.001 0.000 0.250 14 K C 0.539 177.146 176.600 0.012 0.000 0.955 14 K CA -0.043 56.247 56.287 0.005 0.000 0.855 14 K CB 1.677 34.179 32.500 0.003 0.000 1.101 14 K HN 0.348 nan 8.250 nan 0.000 0.434 15 S N 1.271 116.983 115.700 0.019 0.000 2.722 15 S HA 0.594 5.064 4.470 0.001 0.000 0.292 15 S C -0.483 174.108 174.600 -0.016 0.000 1.135 15 S CA -0.886 57.326 58.200 0.019 0.000 1.003 15 S CB 1.761 64.994 63.200 0.054 0.000 1.067 15 S HN 0.696 nan 8.310 nan 0.000 0.546 16 R N 0.317 120.785 120.500 -0.054 0.000 2.535 16 R HA 0.479 4.820 4.340 0.001 0.000 0.274 16 R C -1.690 174.509 176.300 -0.169 0.000 1.090 16 R CA -0.589 55.452 56.100 -0.098 0.000 0.930 16 R CB 1.048 31.287 30.300 -0.101 0.000 1.223 16 R HN 0.809 nan 8.270 nan 0.000 0.441 17 I N 5.642 126.080 120.570 -0.220 0.000 2.396 17 I HA 0.172 4.342 4.170 0.001 0.000 0.289 17 I C -0.144 175.624 176.117 -0.582 0.000 1.056 17 I CA -0.242 60.853 61.300 -0.342 0.000 1.365 17 I CB 0.826 38.626 38.000 -0.334 0.000 1.407 17 I HN 0.385 nan 8.210 nan 0.000 0.509 18 L N 7.385 128.367 121.223 -0.403 0.000 2.272 18 L HA 0.481 4.821 4.340 0.001 0.000 0.289 18 L C -0.422 176.366 176.870 -0.137 0.000 1.032 18 L CA -0.406 54.216 54.840 -0.364 0.000 0.810 18 L CB 0.644 42.533 42.059 -0.283 0.000 1.205 18 L HN 0.428 nan 8.230 nan 0.000 0.422 19 F N 2.725 122.858 119.950 0.305 0.000 2.378 19 F HA 0.409 4.937 4.527 0.001 0.000 0.325 19 F C -1.708 174.254 175.800 0.269 0.000 1.097 19 F CA -2.526 55.626 58.000 0.254 0.000 1.079 19 F CB 0.224 39.327 39.000 0.172 0.000 1.240 19 F HN 0.271 nan 8.300 nan 0.000 0.519 20 P HA 0.138 nan 4.420 nan 0.000 0.261 20 P C 0.110 177.491 177.300 0.135 0.000 1.165 20 P CA 0.932 64.174 63.100 0.236 0.000 0.759 20 P CB 0.138 31.957 31.700 0.200 0.000 0.772 21 G N 1.723 110.544 108.800 0.036 0.000 2.302 21 G HA2 0.182 4.142 3.960 0.001 0.000 0.276 21 G HA3 0.182 4.142 3.960 0.001 0.000 0.276 21 G C -1.421 173.364 174.900 -0.192 0.000 1.316 21 G CA -0.653 44.386 45.100 -0.101 0.000 0.988 21 G HN 0.446 nan 8.290 nan 0.000 0.479 22 T N 0.251 114.594 114.554 -0.352 0.000 2.863 22 T HA 0.703 5.053 4.350 0.001 0.000 0.285 22 T C -1.442 172.922 174.700 -0.561 0.000 1.009 22 T CA -0.185 61.733 62.100 -0.303 0.000 0.989 22 T CB 1.573 70.335 68.868 -0.176 0.000 1.004 22 T HN 0.499 nan 8.240 nan 0.000 0.455 23 Y N 0.970 121.189 120.300 -0.134 0.000 2.446 23 Y HA 0.646 5.197 4.550 0.001 0.000 0.345 23 Y C -0.250 175.496 175.900 -0.258 0.000 0.984 23 Y CA -1.211 56.767 58.100 -0.204 0.000 1.058 23 Y CB 1.248 39.611 38.460 -0.162 0.000 1.220 23 Y HN 0.470 nan 8.280 nan 0.000 0.455 24 I N 3.196 123.664 120.570 -0.171 0.000 2.359 24 I HA 0.429 4.599 4.170 0.001 0.000 0.294 24 I C -0.838 175.224 176.117 -0.092 0.000 0.987 24 I CA -0.437 60.788 61.300 -0.126 0.000 1.225 24 I CB 1.251 39.212 38.000 -0.065 0.000 1.366 24 I HN 0.278 nan 8.210 nan 0.000 0.466 25 V N 5.458 125.267 119.914 -0.176 0.000 2.448 25 V HA 0.979 5.099 4.120 0.001 0.000 0.295 25 V C 0.258 176.324 176.094 -0.048 0.000 1.025 25 V CA -0.434 61.740 62.300 -0.209 0.000 0.859 25 V CB 1.167 32.639 31.823 -0.585 0.000 0.988 25 V HN 0.939 nan 8.190 nan 0.000 0.431 26 G N 3.180 111.979 108.800 -0.002 0.000 2.387 26 G HA2 0.363 4.323 3.960 0.001 0.000 0.294 26 G HA3 0.363 4.323 3.960 0.001 0.000 0.294 26 G C -0.161 174.762 174.900 0.039 0.000 1.509 26 G CA -0.561 44.571 45.100 0.054 0.000 0.806 26 G HN 0.551 nan 8.290 nan 0.000 0.546 27 R N -0.438 120.094 120.500 0.053 0.000 2.092 27 R HA 0.019 4.359 4.340 0.001 0.000 0.231 27 R C 0.336 176.654 176.300 0.030 0.000 1.119 27 R CA 1.068 57.193 56.100 0.040 0.000 0.970 27 R CB 0.066 30.400 30.300 0.056 0.000 0.864 27 R HN 0.343 nan 8.270 nan 0.000 0.440 28 N N 0.507 119.226 118.700 0.030 0.000 2.990 28 N HA 0.173 4.913 4.740 0.001 0.000 0.288 28 N C -1.944 173.567 175.510 0.001 0.000 1.624 28 N CA 0.006 53.065 53.050 0.014 0.000 0.961 28 N CB 1.272 39.768 38.487 0.015 0.000 1.259 28 N HN -0.097 nan 8.380 nan 0.000 0.489 29 V N 0.693 120.605 119.914 -0.003 0.000 2.969 29 V HA 0.358 4.479 4.120 0.001 0.000 0.304 29 V C -0.654 175.422 176.094 -0.030 0.000 1.192 29 V CA -0.751 61.535 62.300 -0.023 0.000 0.962 29 V CB 2.295 34.150 31.823 0.053 0.000 1.045 29 V HN 0.455 nan 8.190 nan 0.000 0.428 30 S N 2.344 117.992 115.700 -0.087 0.000 2.489 30 S HA 0.488 4.958 4.470 0.001 0.000 0.291 30 S C -0.507 174.099 174.600 0.011 0.000 1.151 30 S CA -0.846 57.330 58.200 -0.041 0.000 1.082 30 S CB 1.364 64.531 63.200 -0.054 0.000 1.019 30 S HN 0.679 nan 8.310 nan 0.000 0.492 31 D N 3.623 124.046 120.400 0.038 0.000 2.376 31 D HA 0.150 4.790 4.640 0.001 0.000 0.278 31 D C -0.064 176.288 176.300 0.086 0.000 1.384 31 D CA 0.815 54.858 54.000 0.070 0.000 1.033 31 D CB -0.050 40.778 40.800 0.045 0.000 1.102 31 D HN 0.793 nan 8.370 nan 0.000 0.530 32 D N -1.975 118.512 120.400 0.145 0.000 2.758 32 D HA 0.084 4.724 4.640 0.001 0.000 0.279 32 D C 1.017 177.431 176.300 0.191 0.000 1.111 32 D CA -0.730 53.358 54.000 0.148 0.000 1.109 32 D CB 0.060 40.939 40.800 0.132 0.000 1.428 32 D HN -0.006 nan 8.370 nan 0.000 0.586 33 S N -1.164 114.633 115.700 0.162 0.000 2.493 33 S HA -0.151 4.319 4.470 0.001 0.000 0.243 33 S C 1.117 175.785 174.600 0.112 0.000 0.991 33 S CA 1.393 59.694 58.200 0.169 0.000 0.957 33 S CB -0.826 62.443 63.200 0.115 0.000 0.756 33 S HN 0.738 nan 8.310 nan 0.000 0.521 34 S N -1.218 114.527 115.700 0.076 0.000 2.960 34 S HA 0.409 4.879 4.470 0.001 0.000 0.256 34 S C -0.367 174.049 174.600 -0.306 0.000 1.017 34 S CA -0.808 57.268 58.200 -0.207 0.000 1.144 34 S CB -0.110 62.899 63.200 -0.319 0.000 1.109 34 S HN 0.608 nan 8.310 nan 0.000 0.638 35 H N 0.180 119.334 119.070 0.140 0.000 2.930 35 H HA 0.684 5.241 4.556 0.001 0.000 0.371 35 H C -1.192 174.185 175.328 0.082 0.000 1.169 35 H CA -0.604 55.498 56.048 0.090 0.000 1.157 35 H CB 1.605 31.387 29.762 0.033 0.000 1.789 35 H HN 0.215 nan 8.280 nan 0.000 0.547 36 I N 1.887 122.534 120.570 0.128 0.000 2.468 36 I HA 0.176 4.346 4.170 0.001 0.000 0.285 36 I C -0.630 175.497 176.117 0.017 0.000 1.039 36 I CA -0.574 60.746 61.300 0.033 0.000 1.074 36 I CB 1.920 39.879 38.000 -0.068 0.000 1.228 36 I HN 0.434 nan 8.210 nan 0.000 0.436 37 Q N 5.717 125.533 119.800 0.025 0.000 2.288 37 Q HA 0.510 4.851 4.340 0.001 0.000 0.258 37 Q C -1.455 174.547 176.000 0.004 0.000 0.957 37 Q CA -0.339 55.473 55.803 0.015 0.000 0.919 37 Q CB 1.362 30.109 28.738 0.015 0.000 1.185 37 Q HN 0.548 nan 8.270 nan 0.000 0.408 38 V N 6.614 126.530 119.914 0.002 0.000 2.447 38 V HA 0.373 4.493 4.120 0.001 0.000 0.292 38 V C -0.438 175.661 176.094 0.008 0.000 1.021 38 V CA -0.603 61.698 62.300 0.001 0.000 0.850 38 V CB 1.379 33.197 31.823 -0.009 0.000 1.005 38 V HN 0.729 nan 8.190 nan 0.000 0.426 39 I N 3.677 124.255 120.570 0.013 0.000 2.312 39 I HA 0.675 4.846 4.170 0.001 0.000 0.290 39 I C 0.235 176.372 176.117 0.034 0.000 1.008 39 I CA 0.253 61.565 61.300 0.021 0.000 1.226 39 I CB 1.430 39.439 38.000 0.015 0.000 1.371 39 I HN 0.642 nan 8.210 nan 0.000 0.468 40 S N 4.511 120.235 115.700 0.041 0.000 2.552 40 S HA 0.264 4.734 4.470 0.001 0.000 0.272 40 S C 0.604 175.238 174.600 0.057 0.000 1.150 40 S CA -0.728 57.505 58.200 0.055 0.000 0.849 40 S CB 1.807 65.045 63.200 0.063 0.000 1.113 40 S HN 0.616 nan 8.310 nan 0.000 0.458 41 K N 1.190 121.624 120.400 0.056 0.000 2.059 41 K HA -0.115 4.205 4.320 0.001 0.000 0.212 41 K C 1.772 178.440 176.600 0.113 0.000 1.050 41 K CA 2.140 58.468 56.287 0.068 0.000 0.927 41 K CB -0.474 32.053 32.500 0.045 0.000 0.714 41 K HN 0.720 nan 8.250 nan 0.000 0.447 42 S N -0.067 115.693 115.700 0.101 0.000 2.575 42 S HA 0.156 4.626 4.470 0.001 0.000 0.215 42 S C 0.852 175.633 174.600 0.301 0.000 0.966 42 S CA -0.353 57.974 58.200 0.212 0.000 0.911 42 S CB -0.190 62.979 63.200 -0.050 0.000 0.780 42 S HN 0.090 nan 8.310 nan 0.000 0.514 43 I N 2.845 123.511 120.570 0.160 0.000 2.371 43 I HA 0.203 4.373 4.170 0.001 0.000 0.290 43 I C 0.232 176.502 176.117 0.254 0.000 1.028 43 I CA -0.444 60.928 61.300 0.120 0.000 1.345 43 I CB 1.244 39.224 38.000 -0.032 0.000 1.407 43 I HN 0.095 nan 8.210 nan 0.000 0.501 44 S N 5.574 121.564 115.700 0.483 0.000 2.584 44 S HA 0.085 4.555 4.470 0.001 0.000 0.270 44 S C 1.233 175.931 174.600 0.164 0.000 1.346 44 S CA -0.616 57.727 58.200 0.238 0.000 1.018 44 S CB 1.011 64.277 63.200 0.109 0.000 0.899 44 S HN 0.556 nan 8.310 nan 0.000 0.542 45 K N 1.216 121.670 120.400 0.088 0.000 2.034 45 K HA -0.127 4.193 4.320 0.001 0.000 0.214 45 K C 0.277 176.916 176.600 0.065 0.000 1.051 45 K CA 1.350 57.674 56.287 0.062 0.000 0.931 45 K CB -0.055 32.466 32.500 0.035 0.000 0.715 45 K HN 0.430 nan 8.250 nan 0.000 0.446 46 R N -0.036 120.499 120.500 0.057 0.000 2.337 46 R HA 0.154 4.494 4.340 0.001 0.000 0.319 46 R C 0.103 176.440 176.300 0.061 0.000 0.954 46 R CA -0.174 55.960 56.100 0.057 0.000 0.840 46 R CB 1.228 31.549 30.300 0.035 0.000 1.164 46 R HN 0.257 nan 8.270 nan 0.000 0.472 47 H N 1.588 120.655 119.070 -0.004 0.000 2.393 47 H HA 0.426 4.982 4.556 0.001 0.000 0.301 47 H C -0.251 175.084 175.328 0.010 0.000 1.019 47 H CA 0.812 56.866 56.048 0.010 0.000 1.311 47 H CB 0.900 30.677 29.762 0.025 0.000 1.475 47 H HN 0.614 nan 8.280 nan 0.000 0.572 48 A N 0.118 123.022 122.820 0.141 0.000 2.515 48 A HA 0.588 4.909 4.320 0.001 0.000 0.296 48 A C -1.160 176.400 177.584 -0.039 0.000 1.094 48 A CA -0.805 51.291 52.037 0.098 0.000 0.718 48 A CB 1.521 20.657 19.000 0.227 0.000 1.307 48 A HN 0.382 nan 8.150 nan 0.000 0.408 49 R N 1.249 121.779 120.500 0.050 0.000 2.387 49 R HA 0.609 4.949 4.340 0.001 0.000 0.314 49 R C -1.834 174.624 176.300 0.264 0.000 0.958 49 R CA -0.427 55.697 56.100 0.039 0.000 0.846 49 R CB 0.606 30.928 30.300 0.037 0.000 1.147 49 R HN 0.496 nan 8.270 nan 0.000 0.447 50 F N 2.071 122.038 119.950 0.028 0.000 2.427 50 F HA 0.373 4.900 4.527 0.000 0.000 0.346 50 F C 0.110 175.834 175.800 -0.127 0.000 1.120 50 F CA -0.854 57.100 58.000 -0.077 0.000 1.033 50 F CB 2.232 41.144 39.000 -0.147 0.000 1.126 50 F HN 0.330 nan 8.300 nan 0.000 0.462 51 T N 5.229 119.763 114.554 -0.033 0.000 2.809 51 T HA 0.614 4.964 4.350 0.001 0.000 0.284 51 T C -0.129 174.446 174.700 -0.209 0.000 0.992 51 T CA -0.365 61.690 62.100 -0.076 0.000 0.957 51 T CB 1.055 69.907 68.868 -0.027 0.000 0.942 51 T HN 0.268 nan 8.240 nan 0.000 0.439 52 I N 4.027 124.502 120.570 -0.159 0.000 2.339 52 I HA 0.374 4.544 4.170 0.001 0.000 0.290 52 I C -0.016 176.118 176.117 0.029 0.000 0.994 52 I CA -0.850 60.371 61.300 -0.132 0.000 1.191 52 I CB 1.259 39.206 38.000 -0.088 0.000 1.343 52 I HN 0.360 nan 8.210 nan 0.000 0.458 53 L N 4.639 125.901 121.223 0.065 0.000 2.439 53 L HA 0.293 4.634 4.340 0.001 0.000 0.261 53 L C 0.864 177.816 176.870 0.136 0.000 1.153 53 L CA -0.213 54.677 54.840 0.084 0.000 0.808 53 L CB 0.748 42.849 42.059 0.070 0.000 1.126 53 L HN 0.525 nan 8.230 nan 0.000 0.460 54 T N 2.208 116.831 114.554 0.114 0.000 2.900 54 T HA 0.185 4.535 4.350 0.001 0.000 0.307 54 T C -2.149 172.632 174.700 0.135 0.000 1.065 54 T CA -0.847 61.332 62.100 0.131 0.000 1.105 54 T CB 0.731 69.651 68.868 0.088 0.000 0.979 54 T HN 0.422 nan 8.240 nan 0.000 0.544 55 P HA 0.289 nan 4.420 nan 0.000 0.274 55 P C -0.992 176.376 177.300 0.113 0.000 1.237 55 P CA -0.498 62.689 63.100 0.146 0.000 0.793 55 P CB 0.647 32.462 31.700 0.192 0.000 0.977 56 S N 0.405 116.168 115.700 0.106 0.000 2.713 56 S HA 0.165 4.635 4.470 0.001 0.000 0.283 56 S C 1.184 175.867 174.600 0.138 0.000 1.161 56 S CA -0.468 57.794 58.200 0.104 0.000 0.999 56 S CB 1.125 64.379 63.200 0.089 0.000 1.039 56 S HN 0.454 nan 8.310 nan 0.000 0.548 57 E N 1.909 122.197 120.200 0.146 0.000 2.110 57 E HA -0.185 4.165 4.350 0.001 0.000 0.193 57 E C 1.907 178.708 176.600 0.335 0.000 0.988 57 E CA 1.639 58.163 56.400 0.207 0.000 0.804 57 E CB -0.293 29.525 29.700 0.197 0.000 0.745 57 E HN 0.708 nan 8.360 nan 0.000 0.458 58 K N 0.107 120.674 120.400 0.279 0.000 2.152 58 K HA -0.188 4.133 4.320 0.001 0.000 0.206 58 K C 1.153 177.919 176.600 0.277 0.000 1.048 58 K CA 1.721 58.190 56.287 0.303 0.000 0.933 58 K CB -0.236 32.363 32.500 0.164 0.000 0.721 58 K HN 0.038 nan 8.250 nan 0.000 0.447 59 D N 0.349 120.865 120.400 0.194 0.000 2.224 59 D HA -0.149 4.491 4.640 0.001 0.000 0.205 59 D C 1.722 178.113 176.300 0.152 0.000 0.965 59 D CA 0.809 54.888 54.000 0.133 0.000 0.852 59 D CB -0.272 40.583 40.800 0.092 0.000 0.947 59 D HN 0.358 nan 8.370 nan 0.000 0.494 60 Y N 0.431 120.753 120.300 0.037 0.000 2.274 60 Y HA -0.202 4.348 4.550 0.001 0.000 0.290 60 Y C 1.651 177.422 175.900 -0.214 0.000 1.145 60 Y CA 1.395 59.425 58.100 -0.117 0.000 1.203 60 Y CB -0.436 37.863 38.460 -0.269 0.000 0.984 60 Y HN -0.146 nan 8.280 nan 0.000 0.533 61 F N -0.687 119.240 119.950 -0.039 0.000 2.387 61 F HA -0.029 4.499 4.527 0.001 0.000 0.294 61 F C 2.572 178.327 175.800 -0.074 0.000 1.093 61 F CA 1.331 59.258 58.000 -0.121 0.000 1.420 61 F CB -0.610 38.398 39.000 0.014 0.000 1.086 61 F HN 0.084 nan 8.300 nan 0.000 0.531 62 T N -3.523 111.120 114.554 0.147 0.000 3.054 62 T HA 0.298 4.648 4.350 0.001 0.000 0.259 62 T C 1.870 176.593 174.700 0.038 0.000 1.092 62 T CA 0.658 62.806 62.100 0.080 0.000 1.121 62 T CB -0.074 68.834 68.868 0.066 0.000 0.912 62 T HN 0.405 nan 8.240 nan 0.000 0.489 63 G N 1.118 109.941 108.800 0.038 0.000 2.148 63 G HA2 -0.080 3.880 3.960 0.001 0.000 0.254 63 G HA3 -0.080 3.880 3.960 0.001 0.000 0.254 63 G C 0.449 175.361 174.900 0.020 0.000 0.981 63 G CA -0.031 45.112 45.100 0.073 0.000 0.670 63 G HN 1.031 nan 8.290 nan 0.000 0.528 64 G N 0.333 109.093 108.800 -0.067 0.000 2.594 64 G HA2 0.576 4.536 3.960 0.001 0.000 0.243 64 G HA3 0.576 4.536 3.960 0.001 0.000 0.243 64 G C -1.400 173.146 174.900 -0.591 0.000 1.229 64 G CA -0.178 44.782 45.100 -0.233 0.000 0.843 64 G HN 0.341 nan 8.290 nan 0.000 0.578 65 P HA 0.233 nan 4.420 nan 0.000 0.278 65 P C -0.054 176.790 177.300 -0.760 0.000 1.258 65 P CA -0.595 61.393 63.100 -1.852 0.000 0.811 65 P CB 0.993 31.867 31.700 -1.377 0.000 1.063 66 C N 0.973 119.933 119.300 -0.567 0.000 2.657 66 C HA 0.071 4.531 4.460 0.001 0.000 0.420 66 C C 1.319 176.522 174.990 0.354 0.000 1.323 66 C CA 0.045 59.145 59.018 0.137 0.000 1.894 66 C CB -1.462 26.539 27.740 0.435 0.000 2.681 66 C HN 0.596 nan 8.230 nan 0.000 0.613 67 E N 1.363 121.689 120.200 0.211 0.000 2.415 67 E HA 0.104 4.455 4.350 0.001 0.000 0.263 67 E C -1.050 175.671 176.600 0.201 0.000 0.995 67 E CA 0.105 56.625 56.400 0.201 0.000 0.915 67 E CB 0.385 30.151 29.700 0.111 0.000 0.951 67 E HN 0.583 nan 8.360 nan 0.000 0.449 68 F N 3.978 123.934 119.950 0.010 0.000 2.402 68 F HA 0.295 4.822 4.527 0.001 0.000 0.355 68 F C -0.513 175.236 175.800 -0.084 0.000 1.123 68 F CA -0.614 57.256 58.000 -0.216 0.000 1.021 68 F CB 1.040 39.637 39.000 -0.671 0.000 1.160 68 F HN 0.441 nan 8.300 nan 0.000 0.451 69 E N 4.484 124.727 120.200 0.071 0.000 2.195 69 E HA 0.605 4.955 4.350 0.001 0.000 0.271 69 E C -1.378 175.329 176.600 0.178 0.000 0.923 69 E CA -1.123 55.366 56.400 0.148 0.000 0.790 69 E CB 2.977 32.719 29.700 0.071 0.000 1.155 69 E HN 0.298 nan 8.360 nan 0.000 0.402 70 V N 2.907 122.962 119.914 0.233 0.000 2.483 70 V HA 0.297 4.417 4.120 0.001 0.000 0.297 70 V C -0.472 175.753 176.094 0.219 0.000 1.027 70 V CA -0.856 61.613 62.300 0.281 0.000 0.855 70 V CB 1.649 33.612 31.823 0.234 0.000 0.995 70 V HN 0.542 nan 8.190 nan 0.000 0.424 71 K N 2.487 123.010 120.400 0.206 0.000 2.221 71 K HA 0.454 4.774 4.320 0.001 0.000 0.258 71 K C -0.913 175.766 176.600 0.131 0.000 0.944 71 K CA -0.742 55.626 56.287 0.136 0.000 0.823 71 K CB 2.564 35.116 32.500 0.087 0.000 1.113 71 K HN 0.809 nan 8.250 nan 0.000 0.431 72 D N 2.500 122.956 120.400 0.093 0.000 2.308 72 D HA 0.112 4.752 4.640 0.001 0.000 0.251 72 D C -0.318 175.975 176.300 -0.012 0.000 1.127 72 D CA -0.372 53.655 54.000 0.045 0.000 0.876 72 D CB 0.648 41.469 40.800 0.035 0.000 1.176 72 D HN 0.288 nan 8.370 nan 0.000 0.446 73 L N 3.761 124.943 121.223 -0.067 0.000 2.648 73 L HA 0.228 4.568 4.340 0.001 0.000 0.238 73 L C -0.230 176.582 176.870 -0.098 0.000 1.316 73 L CA -0.495 54.305 54.840 -0.066 0.000 1.241 73 L CB -0.356 41.672 42.059 -0.051 0.000 1.499 73 L HN 0.501 nan 8.230 nan 0.000 0.411 74 D N 0.603 120.955 120.400 -0.081 0.000 2.704 74 D HA -0.158 4.482 4.640 0.001 0.000 0.232 74 D C 0.825 177.051 176.300 -0.123 0.000 1.183 74 D CA 1.294 55.246 54.000 -0.081 0.000 0.647 74 D CB -0.743 40.023 40.800 -0.056 0.000 1.013 74 D HN 0.633 nan 8.370 nan 0.000 0.415 75 T N -3.696 110.749 114.554 -0.182 0.000 2.874 75 T HA 0.328 4.678 4.350 0.001 0.000 0.281 75 T C 1.359 175.940 174.700 -0.199 0.000 0.994 75 T CA -0.594 61.357 62.100 -0.247 0.000 1.015 75 T CB 2.554 71.101 68.868 -0.535 0.000 1.028 75 T HN 0.117 nan 8.240 nan 0.000 0.523 76 K N 0.106 120.355 120.400 -0.251 0.000 2.009 76 K HA -0.052 4.268 4.320 0.001 0.000 0.210 76 K C 1.187 177.485 176.600 -0.504 0.000 1.049 76 K CA 1.742 57.745 56.287 -0.473 0.000 0.929 76 K CB -0.242 31.815 32.500 -0.739 0.000 0.714 76 K HN 0.740 nan 8.250 nan 0.000 0.440 77 F N -0.127 119.862 119.950 0.065 0.000 2.678 77 F HA 0.284 4.811 4.527 0.001 0.000 0.305 77 F C 0.815 176.676 175.800 0.101 0.000 1.090 77 F CA -0.058 57.992 58.000 0.085 0.000 1.272 77 F CB 1.336 40.395 39.000 0.099 0.000 1.060 77 F HN 0.290 nan 8.300 nan 0.000 0.576 78 G N 0.728 109.652 108.800 0.207 0.000 2.757 78 G HA2 -0.070 3.890 3.960 0.001 0.000 0.638 78 G HA3 -0.070 3.890 3.960 0.001 0.000 0.638 78 G C -0.722 174.356 174.900 0.297 0.000 1.344 78 G CA -0.713 44.489 45.100 0.170 0.000 0.855 78 G HN 0.062 nan 8.290 nan 0.000 0.537 79 T N 1.188 115.876 114.554 0.222 0.000 2.916 79 T HA 0.665 5.016 4.350 0.001 0.000 0.298 79 T C -0.345 174.442 174.700 0.145 0.000 1.031 79 T CA -0.748 61.495 62.100 0.238 0.000 0.993 79 T CB 1.881 70.912 68.868 0.272 0.000 1.045 79 T HN 0.697 nan 8.240 nan 0.000 0.454 80 K N 1.550 122.013 120.400 0.105 0.000 2.371 80 K HA 0.769 5.089 4.320 0.001 0.000 0.251 80 K C -1.301 175.301 176.600 0.004 0.000 0.934 80 K CA -0.981 55.342 56.287 0.060 0.000 0.798 80 K CB 2.656 35.181 32.500 0.042 0.000 1.204 80 K HN 0.269 nan 8.250 nan 0.000 0.427 81 V N 2.967 122.859 119.914 -0.037 0.000 2.409 81 V HA 0.168 4.288 4.120 0.001 0.000 0.291 81 V C -0.186 175.798 176.094 -0.182 0.000 1.020 81 V CA -0.990 61.181 62.300 -0.215 0.000 0.848 81 V CB 1.133 32.667 31.823 -0.480 0.000 0.990 81 V HN 0.839 nan 8.190 nan 0.000 0.430 82 N N 3.926 122.521 118.700 -0.176 0.000 2.725 82 N HA -0.210 4.530 4.740 0.001 0.000 0.251 82 N C 0.698 176.195 175.510 -0.021 0.000 1.031 82 N CA 1.334 54.328 53.050 -0.093 0.000 0.720 82 N CB -0.860 37.572 38.487 -0.092 0.000 0.930 82 N HN 1.043 nan 8.380 nan 0.000 0.543 83 E N -2.949 117.241 120.200 -0.017 0.000 3.673 83 E HA -0.294 4.056 4.350 0.001 0.000 0.309 83 E C 0.049 176.668 176.600 0.032 0.000 0.819 83 E CA 1.296 57.701 56.400 0.008 0.000 1.111 83 E CB -0.584 29.120 29.700 0.007 0.000 1.561 83 E HN 0.568 nan 8.360 nan 0.000 0.450 84 K N 1.637 122.068 120.400 0.052 0.000 2.240 84 K HA 0.355 4.675 4.320 0.001 0.000 0.271 84 K C -0.101 176.550 176.600 0.085 0.000 1.018 84 K CA -0.423 55.912 56.287 0.080 0.000 0.874 84 K CB 1.269 33.846 32.500 0.129 0.000 1.098 84 K HN -0.115 nan 8.250 nan 0.000 0.458 85 V N 4.487 124.445 119.914 0.074 0.000 2.644 85 V HA -0.073 4.047 4.120 0.001 0.000 0.305 85 V C 0.222 176.372 176.094 0.093 0.000 1.053 85 V CA -0.004 62.343 62.300 0.079 0.000 1.186 85 V CB 0.893 32.755 31.823 0.065 0.000 0.895 85 V HN 0.474 nan 8.190 nan 0.000 0.490 86 V N 6.172 126.149 119.914 0.105 0.000 2.470 86 V HA 0.389 4.509 4.120 0.001 0.000 0.276 86 V C 1.052 177.195 176.094 0.082 0.000 1.040 86 V CA 0.371 62.738 62.300 0.113 0.000 1.008 86 V CB 0.771 32.675 31.823 0.136 0.000 0.990 86 V HN 1.029 nan 8.190 nan 0.000 0.477 87 G N 4.420 113.260 108.800 0.068 0.000 2.588 87 G HA2 0.387 4.347 3.960 0.001 0.000 0.281 87 G HA3 0.387 4.347 3.960 0.001 0.000 0.281 87 G C -0.069 174.856 174.900 0.041 0.000 1.236 87 G CA -0.636 44.492 45.100 0.046 0.000 0.969 87 G HN 0.762 nan 8.290 nan 0.000 0.504 88 Q N -0.684 119.132 119.800 0.027 0.000 2.454 88 Q HA 0.124 4.465 4.340 0.001 0.000 0.247 88 Q C -0.020 175.994 176.000 0.023 0.000 1.028 88 Q CA 0.293 56.109 55.803 0.021 0.000 0.910 88 Q CB 0.362 29.107 28.738 0.011 0.000 1.276 88 Q HN 0.568 nan 8.270 nan 0.000 0.489 89 N N -1.004 117.709 118.700 0.022 0.000 2.961 89 N HA -0.211 4.530 4.740 0.001 0.000 0.223 89 N C 0.413 175.943 175.510 0.033 0.000 0.866 89 N CA 1.914 54.977 53.050 0.022 0.000 1.030 89 N CB -1.586 36.910 38.487 0.014 0.000 1.037 89 N HN 1.248 nan 8.380 nan 0.000 0.608 90 G N -0.863 107.965 108.800 0.048 0.000 2.741 90 G HA2 -0.028 3.933 3.960 0.001 0.000 0.222 90 G HA3 -0.028 3.933 3.960 0.001 0.000 0.222 90 G C -1.370 173.571 174.900 0.068 0.000 1.364 90 G CA 0.126 45.270 45.100 0.073 0.000 0.866 90 G HN 0.334 nan 8.290 nan 0.000 0.555 91 D N -0.573 119.887 120.400 0.100 0.000 2.645 91 D HA 0.697 5.337 4.640 0.001 0.000 0.228 91 D C -0.124 176.225 176.300 0.082 0.000 1.148 91 D CA 0.291 54.326 54.000 0.059 0.000 0.860 91 D CB 1.883 42.750 40.800 0.113 0.000 1.548 91 D HN 0.834 nan 8.370 nan 0.000 0.460 92 S N 0.228 115.897 115.700 -0.052 0.000 2.536 92 S HA 0.734 5.205 4.470 0.001 0.000 0.298 92 S C -1.129 173.360 174.600 -0.185 0.000 1.083 92 S CA -0.767 57.437 58.200 0.007 0.000 0.995 92 S CB 1.521 64.728 63.200 0.012 0.000 1.058 92 S HN 0.371 nan 8.310 nan 0.000 0.488 93 Y N 0.126 120.460 120.300 0.056 0.000 2.406 93 Y HA 0.476 5.026 4.550 0.001 0.000 0.340 93 Y C 0.623 176.581 175.900 0.097 0.000 0.975 93 Y CA -0.609 57.518 58.100 0.045 0.000 1.056 93 Y CB 2.348 40.796 38.460 -0.021 0.000 1.210 93 Y HN 0.692 nan 8.280 nan 0.000 0.448 94 K N 1.828 122.345 120.400 0.194 0.000 2.537 94 K HA 0.203 4.523 4.320 0.001 0.000 0.206 94 K C -0.553 176.132 176.600 0.142 0.000 1.041 94 K CA -0.011 56.371 56.287 0.158 0.000 1.090 94 K CB 0.597 33.133 32.500 0.060 0.000 0.833 94 K HN 0.731 nan 8.250 nan 0.000 0.493 95 E N 0.401 120.733 120.200 0.219 0.000 2.345 95 E HA 0.110 4.460 4.350 0.001 0.000 0.259 95 E C 0.291 177.023 176.600 0.220 0.000 1.117 95 E CA 0.012 56.516 56.400 0.173 0.000 0.913 95 E CB 0.965 30.777 29.700 0.186 0.000 1.057 95 E HN -0.053 nan 8.360 nan 0.000 0.432 96 K N 0.650 121.127 120.400 0.129 0.000 2.404 96 K HA 0.115 4.435 4.320 0.001 0.000 0.194 96 K C -0.567 176.165 176.600 0.220 0.000 1.023 96 K CA 0.396 56.744 56.287 0.102 0.000 1.094 96 K CB 0.457 32.991 32.500 0.057 0.000 0.841 96 K HN 0.368 nan 8.250 nan 0.000 0.523 97 D N 1.124 121.649 120.400 0.209 0.000 2.686 97 D HA 0.261 4.901 4.640 0.001 0.000 0.249 97 D C -0.966 175.366 176.300 0.055 0.000 1.260 97 D CA -0.311 53.792 54.000 0.172 0.000 0.910 97 D CB 1.951 42.812 40.800 0.101 0.000 1.323 97 D HN -0.059 nan 8.370 nan 0.000 0.561 98 L N 1.799 123.005 121.223 -0.028 0.000 2.356 98 L HA 0.445 4.785 4.340 0.001 0.000 0.277 98 L C -0.005 176.736 176.870 -0.215 0.000 0.996 98 L CA -0.788 53.888 54.840 -0.273 0.000 0.822 98 L CB 2.510 44.188 42.059 -0.635 0.000 1.256 98 L HN 0.025 nan 8.230 nan 0.000 0.413 99 K N 4.581 124.864 120.400 -0.194 0.000 2.316 99 K HA 0.596 4.917 4.320 0.001 0.000 0.267 99 K C -1.226 175.287 176.600 -0.145 0.000 1.025 99 K CA -0.412 55.804 56.287 -0.118 0.000 0.896 99 K CB 0.915 33.376 32.500 -0.065 0.000 1.124 99 K HN 0.558 nan 8.250 nan 0.000 0.451 100 I N 3.955 124.453 120.570 -0.120 0.000 2.355 100 I HA 0.173 4.344 4.170 0.001 0.000 0.288 100 I C -0.258 175.858 176.117 -0.001 0.000 0.999 100 I CA -0.610 60.636 61.300 -0.090 0.000 1.163 100 I CB 1.792 39.724 38.000 -0.114 0.000 1.316 100 I HN 0.539 nan 8.210 nan 0.000 0.454 101 Q N 7.158 126.963 119.800 0.008 0.000 2.314 101 Q HA 0.524 4.864 4.340 0.001 0.000 0.259 101 Q C -1.443 174.579 176.000 0.036 0.000 0.951 101 Q CA -0.687 55.127 55.803 0.018 0.000 0.909 101 Q CB 1.339 30.081 28.738 0.006 0.000 1.236 101 Q HN 0.627 nan 8.270 nan 0.000 0.444 102 L N 4.517 125.724 121.223 -0.026 0.000 2.265 102 L HA 0.495 4.835 4.340 0.001 0.000 0.289 102 L C 1.002 177.793 176.870 -0.133 0.000 1.033 102 L CA -0.109 54.616 54.840 -0.190 0.000 0.814 102 L CB 0.834 42.626 42.059 -0.446 0.000 1.203 102 L HN 1.055 nan 8.230 nan 0.000 0.423 103 G N 3.792 112.656 108.800 0.107 0.000 2.556 103 G HA2 -0.345 3.615 3.960 0.001 0.000 0.283 103 G HA3 -0.345 3.615 3.960 0.001 0.000 0.283 103 G C 0.413 175.368 174.900 0.092 0.000 1.177 103 G CA 0.239 45.496 45.100 0.263 0.000 0.978 103 G HN 0.680 nan 8.290 nan 0.000 0.554 104 K N -0.353 120.021 120.400 -0.042 0.000 2.498 104 K HA 0.392 4.712 4.320 0.001 0.000 0.207 104 K C 0.621 177.147 176.600 -0.122 0.000 1.033 104 K CA 0.051 56.252 56.287 -0.143 0.000 1.138 104 K CB 0.486 32.788 32.500 -0.331 0.000 0.860 104 K HN 0.601 nan 8.250 nan 0.000 0.490 105 C N 3.293 122.550 119.300 -0.071 0.000 2.638 105 C HA 0.122 4.582 4.460 0.001 0.000 0.410 105 C C -0.782 174.139 174.990 -0.114 0.000 1.404 105 C CA -1.704 57.280 59.018 -0.056 0.000 1.651 105 C CB 0.252 27.994 27.740 0.002 0.000 2.495 105 C HN 0.430 nan 8.230 nan 0.000 0.606 106 P HA 0.005 nan 4.420 nan 0.000 0.230 106 P C -0.209 176.743 177.300 -0.579 0.000 1.158 106 P CA 1.054 63.886 63.100 -0.446 0.000 0.769 106 P CB -0.101 31.232 31.700 -0.612 0.000 0.807 107 F N 0.808 120.745 119.950 -0.022 0.000 2.427 107 F HA 0.304 4.830 4.527 -0.000 0.000 0.346 107 F C 1.251 177.043 175.800 -0.013 0.000 1.120 107 F CA -0.856 57.135 58.000 -0.014 0.000 1.033 107 F CB 1.030 40.025 39.000 -0.010 0.000 1.126 107 F HN -0.316 nan 8.300 nan 0.000 0.462 108 T N 0.811 115.454 114.554 0.149 0.000 2.909 108 T HA 0.600 4.951 4.350 0.001 0.000 0.286 108 T C -0.168 174.585 174.700 0.089 0.000 1.002 108 T CA -0.730 61.418 62.100 0.081 0.000 1.074 108 T CB 1.097 69.985 68.868 0.033 0.000 0.984 108 T HN 0.417 nan 8.240 nan 0.000 0.495 109 I N 3.345 123.956 120.570 0.069 0.000 2.379 109 I HA 0.149 4.319 4.170 0.001 0.000 0.290 109 I C 0.174 176.309 176.117 0.029 0.000 1.063 109 I CA -0.512 60.830 61.300 0.071 0.000 1.351 109 I CB 0.218 38.288 38.000 0.117 0.000 1.410 109 I HN 0.578 nan 8.210 nan 0.000 0.505 110 N N 7.010 125.749 118.700 0.065 0.000 2.485 110 N HA 0.440 5.181 4.740 0.001 0.000 0.243 110 N C -0.474 175.119 175.510 0.138 0.000 0.987 110 N CA -0.322 52.782 53.050 0.091 0.000 0.940 110 N CB 1.856 40.425 38.487 0.137 0.000 1.122 110 N HN 0.581 nan 8.380 nan 0.000 0.509 111 A N 2.695 125.522 122.820 0.013 0.000 2.290 111 A HA 0.648 4.968 4.320 0.001 0.000 0.310 111 A C -0.999 176.782 177.584 0.329 0.000 1.202 111 A CA -0.546 51.490 52.037 -0.002 0.000 0.837 111 A CB 0.165 18.873 19.000 -0.487 0.000 1.139 111 A HN 0.656 nan 8.150 nan 0.000 0.509 112 Y N -0.478 120.045 120.300 0.372 0.000 2.534 112 Y HA 0.645 5.195 4.550 0.001 0.000 0.345 112 Y C -0.781 175.185 175.900 0.110 0.000 1.031 112 Y CA -1.695 56.561 58.100 0.259 0.000 1.022 112 Y CB 1.105 39.625 38.460 0.100 0.000 1.292 112 Y HN 0.762 nan 8.280 nan 0.000 0.459 113 W N 5.441 126.549 121.300 -0.320 0.000 2.361 113 W HA 0.559 5.220 4.660 0.000 0.000 0.309 113 W C -1.115 175.290 176.519 -0.190 0.000 1.122 113 W CA -0.844 56.119 57.345 -0.637 0.000 1.208 113 W CB 1.666 30.572 29.460 -0.924 0.000 1.246 113 W HN 0.839 nan 8.180 nan 0.000 0.490 114 R N 4.031 124.129 120.500 -0.671 0.000 2.312 114 R HA 0.253 4.594 4.340 0.001 0.000 0.311 114 R C -0.088 175.730 176.300 -0.804 0.000 1.004 114 R CA -0.307 55.509 56.100 -0.473 0.000 0.902 114 R CB 1.065 31.199 30.300 -0.277 0.000 1.073 114 R HN 0.397 nan 8.270 nan 0.000 0.457 115 S N 4.593 120.086 115.700 -0.345 0.000 2.537 115 S HA 0.129 4.599 4.470 0.001 0.000 0.286 115 S C -0.145 174.377 174.600 -0.130 0.000 1.299 115 S CA 0.303 58.418 58.200 -0.140 0.000 1.067 115 S CB 0.340 63.554 63.200 0.023 0.000 0.864 115 S HN 0.642 nan 8.310 nan 0.000 0.494 116 M N 4.367 123.931 119.600 -0.059 0.000 2.387 116 M HA 0.294 4.774 4.480 0.001 0.000 0.215 116 M C -2.245 174.125 176.300 0.115 0.000 0.973 116 M CA -0.163 55.152 55.300 0.025 0.000 0.924 116 M CB 0.646 33.199 32.600 -0.079 0.000 2.471 116 M HN 0.675 nan 8.290 nan 0.000 0.445 117 C N 4.889 124.290 119.300 0.168 0.000 2.481 117 C HA 0.657 5.118 4.460 0.001 0.000 0.324 117 C C -0.404 174.736 174.990 0.251 0.000 1.170 117 C CA -0.733 58.420 59.018 0.226 0.000 1.361 117 C CB 1.523 29.356 27.740 0.154 0.000 1.977 117 C HN 0.789 nan 8.230 nan 0.000 0.459 118 I N 3.220 123.951 120.570 0.268 0.000 2.355 118 I HA 0.333 4.503 4.170 0.001 0.000 0.288 118 I C 0.049 176.267 176.117 0.169 0.000 0.999 118 I CA -0.066 61.321 61.300 0.144 0.000 1.163 118 I CB 1.239 39.239 38.000 0.000 0.000 1.316 118 I HN 0.670 nan 8.210 nan 0.000 0.454 119 Q N 5.717 125.604 119.800 0.144 0.000 2.243 119 Q HA 0.460 4.800 4.340 0.001 0.000 0.252 119 Q C -1.612 174.211 176.000 -0.296 0.000 0.909 119 Q CA -0.389 55.491 55.803 0.128 0.000 0.922 119 Q CB 1.265 30.233 28.738 0.384 0.000 1.215 119 Q HN 0.431 nan 8.270 nan 0.000 0.427 120 F N 1.681 121.476 119.950 -0.257 0.000 2.458 120 F HA 0.177 4.705 4.527 0.001 0.000 0.330 120 F C 0.742 176.350 175.800 -0.320 0.000 1.082 120 F CA -0.728 57.067 58.000 -0.342 0.000 0.995 120 F CB 1.595 40.491 39.000 -0.174 0.000 1.170 120 F HN 0.650 nan 8.300 nan 0.000 0.478 121 D N 0.465 120.744 120.400 -0.202 0.000 2.339 121 D HA -0.017 4.623 4.640 0.001 0.000 0.217 121 D C -0.421 175.935 176.300 0.093 0.000 1.050 121 D CA 0.639 54.635 54.000 -0.007 0.000 0.856 121 D CB 0.174 40.998 40.800 0.041 0.000 0.922 121 D HN 0.335 nan 8.370 nan 0.000 0.518 122 N N -0.554 118.212 118.700 0.109 0.000 2.369 122 N HA 0.146 4.886 4.740 0.001 0.000 0.287 122 N C -2.450 173.096 175.510 0.059 0.000 1.067 122 N CA -1.442 51.662 53.050 0.090 0.000 0.888 122 N CB 2.411 40.958 38.487 0.099 0.000 1.616 122 N HN -0.297 nan 8.380 nan 0.000 0.482 123 P HA -0.038 nan 4.420 nan 0.000 0.218 123 P C 0.841 178.113 177.300 -0.048 0.000 1.149 123 P CA 1.076 64.166 63.100 -0.017 0.000 0.817 123 P CB 0.560 32.258 31.700 -0.003 0.000 0.785 124 E N -1.146 119.042 120.200 -0.020 0.000 2.152 124 E HA -0.091 4.259 4.350 0.001 0.000 0.192 124 E C 1.964 178.540 176.600 -0.040 0.000 0.983 124 E CA 0.874 57.255 56.400 -0.033 0.000 0.818 124 E CB -0.340 29.354 29.700 -0.011 0.000 0.758 124 E HN 0.018 nan 8.360 nan 0.000 0.467 125 M N 0.097 119.708 119.600 0.018 0.000 2.099 125 M HA -0.129 4.351 4.480 0.001 0.000 0.262 125 M C 2.340 178.524 176.300 -0.193 0.000 1.067 125 M CA 0.851 56.216 55.300 0.108 0.000 1.124 125 M CB -0.554 32.230 32.600 0.306 0.000 1.353 125 M HN 0.282 nan 8.290 nan 0.000 0.410 126 L N 0.857 121.813 121.223 -0.445 0.000 2.012 126 L HA -0.202 4.138 4.340 0.001 0.000 0.210 126 L C 2.683 179.275 176.870 -0.463 0.000 1.073 126 L CA 2.536 56.885 54.840 -0.818 0.000 0.748 126 L CB -0.964 40.814 42.059 -0.468 0.000 0.891 126 L HN 0.425 nan 8.230 nan 0.000 0.431 127 S N -1.122 114.422 115.700 -0.260 0.000 2.423 127 S HA -0.277 4.193 4.470 0.001 0.000 0.231 127 S C 1.905 176.385 174.600 -0.200 0.000 1.014 127 S CA 1.073 59.161 58.200 -0.188 0.000 0.965 127 S CB -0.720 62.402 63.200 -0.129 0.000 0.785 127 S HN 0.784 nan 8.310 nan 0.000 0.495 128 Q N -0.528 119.134 119.800 -0.230 0.000 2.187 128 Q HA 0.017 4.358 4.340 0.001 0.000 0.199 128 Q C 1.483 177.238 176.000 -0.409 0.000 0.957 128 Q CA 0.919 56.522 55.803 -0.334 0.000 0.857 128 Q CB -0.375 28.129 28.738 -0.389 0.000 0.929 128 Q HN 0.755 nan 8.270 nan 0.000 0.453 129 W N -0.431 120.736 121.300 -0.223 0.000 3.013 129 W HA 0.466 5.127 4.660 0.001 0.000 0.280 129 W C 2.164 178.586 176.519 -0.161 0.000 1.249 129 W CA 0.057 57.314 57.345 -0.147 0.000 1.577 129 W CB 0.430 29.885 29.460 -0.007 0.000 1.057 129 W HN 0.257 nan 8.180 nan 0.000 0.613 130 A N 0.046 122.822 122.820 -0.074 0.000 1.877 130 A HA -0.250 4.070 4.320 0.001 0.000 0.216 130 A C 2.045 179.629 177.584 -0.001 0.000 1.186 130 A CA 2.268 54.261 52.037 -0.073 0.000 0.620 130 A CB -1.284 17.623 19.000 -0.156 0.000 0.822 130 A HN 0.145 nan 8.150 nan 0.000 0.443 131 S N 0.133 115.818 115.700 -0.025 0.000 2.370 131 S HA -0.259 4.211 4.470 0.001 0.000 0.226 131 S C 2.123 176.728 174.600 0.008 0.000 1.033 131 S CA 1.759 59.950 58.200 -0.015 0.000 1.011 131 S CB -0.709 62.466 63.200 -0.043 0.000 0.852 131 S HN 0.684 nan 8.310 nan 0.000 0.457 132 N N 0.958 119.676 118.700 0.030 0.000 2.036 132 N HA -0.116 4.625 4.740 0.001 0.000 0.195 132 N C 1.885 177.426 175.510 0.051 0.000 1.037 132 N CA 2.020 55.104 53.050 0.057 0.000 0.855 132 N CB -0.407 38.192 38.487 0.187 0.000 1.033 132 N HN 0.507 nan 8.380 nan 0.000 0.423 133 L N 0.557 121.840 121.223 0.100 0.000 2.109 133 L HA -0.068 4.272 4.340 0.001 0.000 0.207 133 L C 1.961 178.878 176.870 0.078 0.000 1.086 133 L CA 0.606 55.495 54.840 0.083 0.000 0.760 133 L CB -0.632 41.511 42.059 0.140 0.000 0.910 133 L HN 0.114 nan 8.230 nan 0.000 0.437 134 N N 0.839 119.587 118.700 0.079 0.000 2.149 134 N HA -0.160 4.580 4.740 0.001 0.000 0.188 134 N C 1.917 177.481 175.510 0.091 0.000 1.019 134 N CA 1.287 54.392 53.050 0.092 0.000 0.857 134 N CB -0.420 38.107 38.487 0.068 0.000 0.997 134 N HN 0.303 nan 8.380 nan 0.000 0.426 135 L N 0.384 121.633 121.223 0.044 0.000 2.362 135 L HA -0.024 4.316 4.340 0.001 0.000 0.219 135 L C 1.698 178.572 176.870 0.008 0.000 1.134 135 L CA 0.498 55.351 54.840 0.022 0.000 0.807 135 L CB -0.218 41.825 42.059 -0.028 0.000 0.927 135 L HN 0.128 nan 8.230 nan 0.000 0.447 136 L N -0.703 120.513 121.223 -0.012 0.000 2.558 136 L HA 0.179 4.519 4.340 0.001 0.000 0.225 136 L C 1.402 178.445 176.870 0.289 0.000 1.128 136 L CA 0.557 55.403 54.840 0.010 0.000 0.868 136 L CB -0.298 41.700 42.059 -0.102 0.000 1.006 136 L HN 0.441 nan 8.230 nan 0.000 0.454 137 G N 1.123 110.077 108.800 0.258 0.000 2.131 137 G HA2 -0.247 3.713 3.960 0.001 0.000 0.223 137 G HA3 -0.247 3.713 3.960 0.001 0.000 0.223 137 G C 0.023 175.115 174.900 0.319 0.000 0.990 137 G CA -0.387 44.923 45.100 0.350 0.000 0.671 137 G HN 0.271 nan 8.290 nan 0.000 0.521 138 I N 1.857 122.554 120.570 0.213 0.000 2.330 138 I HA 0.308 4.478 4.170 0.001 0.000 0.286 138 I C -2.098 174.141 176.117 0.203 0.000 1.025 138 I CA -2.462 58.949 61.300 0.184 0.000 1.197 138 I CB 1.717 39.781 38.000 0.106 0.000 1.358 138 I HN -0.145 nan 8.210 nan 0.000 0.467 139 P HA 0.167 nan 4.420 nan 0.000 0.271 139 P C -0.501 176.934 177.300 0.224 0.000 1.218 139 P CA -0.083 63.158 63.100 0.236 0.000 0.780 139 P CB 0.764 32.639 31.700 0.292 0.000 0.901 140 T N -0.972 113.618 114.554 0.060 0.000 2.883 140 T HA 0.882 5.233 4.350 0.001 0.000 0.296 140 T C -0.325 173.944 174.700 -0.718 0.000 1.117 140 T CA -0.806 61.223 62.100 -0.119 0.000 1.006 140 T CB 2.077 70.977 68.868 0.052 0.000 1.191 140 T HN 0.582 nan 8.240 nan 0.000 0.508 141 G N -0.378 107.833 108.800 -0.983 0.000 2.441 141 G HA2 0.498 4.459 3.960 0.001 0.000 0.294 141 G HA3 0.498 4.459 3.960 0.001 0.000 0.294 141 G C -0.660 173.986 174.900 -0.423 0.000 1.393 141 G CA -0.547 43.928 45.100 -1.042 0.000 0.796 141 G HN 0.727 nan 8.290 nan 0.000 0.494 142 L N -0.966 120.172 121.223 -0.142 0.000 2.526 142 L HA 0.387 4.727 4.340 0.001 0.000 0.210 142 L C 1.106 178.104 176.870 0.214 0.000 1.048 142 L CA 0.572 55.455 54.840 0.072 0.000 0.852 142 L CB -0.205 41.895 42.059 0.070 0.000 1.128 142 L HN 0.405 nan 8.230 nan 0.000 0.482 143 R N 1.048 121.727 120.500 0.299 0.000 2.637 143 R HA 0.071 4.412 4.340 0.001 0.000 0.269 143 R C -0.586 176.002 176.300 0.480 0.000 1.089 143 R CA -0.408 55.929 56.100 0.395 0.000 1.177 143 R CB 0.019 30.606 30.300 0.479 0.000 1.091 143 R HN 0.078 nan 8.270 nan 0.000 0.540 144 D N -0.363 120.276 120.400 0.398 0.000 2.414 144 D HA 0.044 4.685 4.640 0.001 0.000 0.242 144 D C -0.619 175.892 176.300 0.350 0.000 1.129 144 D CA 0.649 54.865 54.000 0.359 0.000 0.885 144 D CB 0.703 41.688 40.800 0.309 0.000 1.198 144 D HN 0.359 nan 8.370 nan 0.000 0.437 145 S N 2.017 117.808 115.700 0.152 0.000 2.546 145 S HA 0.263 4.733 4.470 0.001 0.000 0.274 145 S C -0.212 174.372 174.600 -0.027 0.000 1.121 145 S CA -0.835 57.360 58.200 -0.008 0.000 0.887 145 S CB 1.515 64.304 63.200 -0.685 0.000 1.094 145 S HN 0.404 nan 8.310 nan 0.000 0.474 146 D N 2.605 123.007 120.400 0.003 0.000 2.355 146 D HA 0.167 4.808 4.640 0.001 0.000 0.218 146 D C 1.495 177.765 176.300 -0.050 0.000 1.004 146 D CA 0.825 54.817 54.000 -0.012 0.000 0.880 146 D CB 0.216 41.020 40.800 0.007 0.000 0.911 146 D HN 0.578 nan 8.370 nan 0.000 0.528 147 A N 0.144 122.901 122.820 -0.106 0.000 2.267 147 A HA 0.083 4.403 4.320 0.001 0.000 0.213 147 A C 1.119 178.637 177.584 -0.110 0.000 1.192 147 A CA -0.028 51.953 52.037 -0.093 0.000 0.851 147 A CB -0.015 18.935 19.000 -0.083 0.000 0.881 147 A HN -0.023 nan 8.150 nan 0.000 0.494 148 T N 1.715 116.170 114.554 -0.166 0.000 2.871 148 T HA 0.204 4.554 4.350 0.001 0.000 0.296 148 T C 1.569 176.249 174.700 -0.033 0.000 0.998 148 T CA 1.157 63.217 62.100 -0.066 0.000 1.162 148 T CB 0.819 69.683 68.868 -0.007 0.000 0.947 148 T HN 0.574 nan 8.240 nan 0.000 0.536 149 T N 0.367 114.931 114.554 0.017 0.000 3.000 149 T HA 0.164 4.514 4.350 0.001 0.000 0.248 149 T C 0.301 174.821 174.700 -0.300 0.000 1.034 149 T CA 0.121 62.168 62.100 -0.088 0.000 1.060 149 T CB 0.090 68.972 68.868 0.023 0.000 0.983 149 T HN 0.638 nan 8.240 nan 0.000 0.482 150 H N -0.414 118.626 119.070 -0.051 0.000 2.851 150 H HA 0.654 5.210 4.556 0.000 0.000 0.372 150 H C -1.996 173.307 175.328 -0.041 0.000 1.158 150 H CA -1.192 54.794 56.048 -0.102 0.000 1.159 150 H CB 1.849 31.522 29.762 -0.149 0.000 1.757 150 H HN 0.230 nan 8.280 nan 0.000 0.546 151 F N 2.245 122.114 119.950 -0.134 0.000 2.536 151 F HA 0.502 5.029 4.527 0.000 0.000 0.322 151 F C -1.324 174.350 175.800 -0.210 0.000 1.144 151 F CA -0.830 57.079 58.000 -0.152 0.000 0.924 151 F CB 1.179 40.108 39.000 -0.120 0.000 1.181 151 F HN 0.308 nan 8.300 nan 0.000 0.438 152 V N 7.955 127.345 119.914 -0.874 0.000 2.353 152 V HA 0.207 4.327 4.120 0.001 0.000 0.264 152 V C 0.382 176.090 176.094 -0.643 0.000 1.049 152 V CA -0.539 61.340 62.300 -0.701 0.000 0.896 152 V CB 0.454 31.693 31.823 -0.973 0.000 1.025 152 V HN 0.814 nan 8.190 nan 0.000 0.475 153 M N 3.294 122.791 119.600 -0.171 0.000 2.241 153 M HA 0.513 4.993 4.480 0.001 0.000 0.335 153 M C 0.166 176.481 176.300 0.025 0.000 1.122 153 M CA -0.235 55.105 55.300 0.067 0.000 1.164 153 M CB 0.156 32.916 32.600 0.265 0.000 1.459 153 M HN 0.392 nan 8.290 nan 0.000 0.461 154 N N 1.568 120.311 118.700 0.071 0.000 2.381 154 N HA 0.066 4.806 4.740 0.001 0.000 0.241 154 N C -0.412 175.151 175.510 0.088 0.000 1.279 154 N CA -0.204 52.894 53.050 0.080 0.000 0.896 154 N CB 0.315 38.852 38.487 0.083 0.000 1.118 154 N HN 0.632 nan 8.380 nan 0.000 0.438 155 R N 1.186 121.738 120.500 0.087 0.000 2.526 155 R HA -0.164 4.176 4.340 0.001 0.000 0.319 155 R C 0.138 176.486 176.300 0.080 0.000 0.888 155 R CA 0.406 56.556 56.100 0.084 0.000 1.127 155 R CB -0.005 30.343 30.300 0.080 0.000 0.888 155 R HN 0.496 nan 8.270 nan 0.000 0.410 156 Q N 3.865 123.718 119.800 0.088 0.000 3.107 156 Q HA 0.049 4.389 4.340 0.001 0.000 0.268 156 Q C -0.055 175.985 176.000 0.067 0.000 1.382 156 Q CA -0.128 55.726 55.803 0.086 0.000 0.927 156 Q CB 0.273 29.079 28.738 0.114 0.000 1.755 156 Q HN 0.708 nan 8.270 nan 0.000 0.545 157 A N 2.041 124.895 122.820 0.057 0.000 2.626 157 A HA 0.233 4.553 4.320 0.001 0.000 0.238 157 A C 1.245 178.853 177.584 0.041 0.000 1.641 157 A CA 0.517 52.583 52.037 0.048 0.000 1.449 157 A CB -1.044 17.982 19.000 0.044 0.000 0.888 157 A HN 0.891 nan 8.150 nan 0.000 0.628 158 G N -0.344 108.482 108.800 0.044 0.000 2.198 158 G HA2 -0.195 3.765 3.960 0.001 0.000 0.260 158 G HA3 -0.195 3.765 3.960 0.001 0.000 0.260 158 G C 0.345 175.264 174.900 0.031 0.000 1.025 158 G CA 0.884 46.007 45.100 0.037 0.000 0.769 158 G HN 1.908 nan 8.290 nan 0.000 0.507 159 S N -1.700 114.019 115.700 0.031 0.000 2.709 159 S HA 0.832 5.303 4.470 0.001 0.000 0.302 159 S C 0.195 174.803 174.600 0.013 0.000 1.127 159 S CA 0.136 58.349 58.200 0.021 0.000 0.905 159 S CB 1.724 64.937 63.200 0.020 0.000 1.151 159 S HN 0.812 nan 8.310 nan 0.000 0.510 160 S N 1.017 116.717 115.700 0.000 0.000 2.568 160 S HA 0.269 4.739 4.470 0.001 0.000 0.282 160 S C 0.647 175.218 174.600 -0.049 0.000 1.338 160 S CA -0.429 57.758 58.200 -0.023 0.000 1.045 160 S CB -0.571 62.615 63.200 -0.023 0.000 0.873 160 S HN 0.693 nan 8.310 nan 0.000 0.516 161 I N 0.442 120.943 120.570 -0.116 0.000 2.823 161 I HA 0.434 4.605 4.170 0.001 0.000 0.290 161 I C 0.786 176.787 176.117 -0.193 0.000 1.091 161 I CA -0.891 60.314 61.300 -0.159 0.000 1.365 161 I CB 0.440 38.257 38.000 -0.305 0.000 1.427 161 I HN 0.558 nan 8.210 nan 0.000 0.583 162 T N 1.407 115.886 114.554 -0.125 0.000 2.849 162 T HA 0.266 4.616 4.350 0.001 0.000 0.284 162 T C 1.213 175.785 174.700 -0.215 0.000 1.004 162 T CA -0.735 61.301 62.100 -0.107 0.000 1.021 162 T CB 1.599 70.475 68.868 0.014 0.000 1.013 162 T HN 0.481 nan 8.240 nan 0.000 0.527 163 V N 1.900 121.711 119.914 -0.172 0.000 2.469 163 V HA -0.069 4.052 4.120 0.001 0.000 0.251 163 V C 2.911 178.906 176.094 -0.165 0.000 1.064 163 V CA 2.230 64.410 62.300 -0.199 0.000 1.066 163 V CB -1.710 30.040 31.823 -0.122 0.000 0.667 163 V HN 1.117 nan 8.190 nan 0.000 0.461 164 G N -0.160 108.596 108.800 -0.072 0.000 2.422 164 G HA2 -0.233 3.727 3.960 0.001 0.000 0.218 164 G HA3 -0.233 3.727 3.960 0.001 0.000 0.218 164 G C 1.671 176.256 174.900 -0.524 0.000 1.146 164 G CA 1.549 46.607 45.100 -0.070 0.000 0.769 164 G HN 0.491 nan 8.290 nan 0.000 0.547 165 T N 1.349 115.674 114.554 -0.383 0.000 2.737 165 T HA -0.066 4.284 4.350 0.001 0.000 0.265 165 T C 2.549 177.008 174.700 -0.402 0.000 1.038 165 T CA 1.387 63.224 62.100 -0.437 0.000 1.144 165 T CB -0.219 68.605 68.868 -0.074 0.000 0.866 165 T HN 0.211 nan 8.240 nan 0.000 0.434 166 M N -0.078 119.182 119.600 -0.567 0.000 2.108 166 M HA -0.111 4.369 4.480 0.001 0.000 0.261 166 M C 2.220 178.382 176.300 -0.230 0.000 1.066 166 M CA 1.741 56.537 55.300 -0.840 0.000 1.107 166 M CB -0.528 31.315 32.600 -1.263 0.000 1.356 166 M HN 0.193 nan 8.290 nan 0.000 0.406 167 Y N 1.024 121.141 120.300 -0.305 0.000 2.145 167 Y HA -0.180 4.370 4.550 0.001 0.000 0.286 167 Y C 2.469 178.277 175.900 -0.153 0.000 1.145 167 Y CA 1.341 59.338 58.100 -0.171 0.000 1.148 167 Y CB -0.747 37.621 38.460 -0.155 0.000 0.981 167 Y HN 0.166 nan 8.280 nan 0.000 0.507 168 A N -0.199 122.397 122.820 -0.374 0.000 1.883 168 A HA -0.250 4.070 4.320 0.001 0.000 0.217 168 A C 2.244 179.715 177.584 -0.188 0.000 1.186 168 A CA 1.705 53.485 52.037 -0.429 0.000 0.624 168 A CB -1.633 16.940 19.000 -0.713 0.000 0.822 168 A HN 0.563 nan 8.150 nan 0.000 0.444 169 F N 0.415 120.279 119.950 -0.143 0.000 2.091 169 F HA -0.188 4.340 4.527 0.001 0.000 0.299 169 F C 1.963 177.818 175.800 0.092 0.000 1.103 169 F CA 1.936 60.001 58.000 0.108 0.000 1.228 169 F CB -0.281 38.946 39.000 0.378 0.000 0.984 169 F HN 0.150 nan 8.300 nan 0.000 0.477 170 L N 0.267 121.572 121.223 0.137 0.000 2.093 170 L HA -0.192 4.148 4.340 0.001 0.000 0.208 170 L C 2.056 178.846 176.870 -0.134 0.000 1.085 170 L CA 1.605 56.467 54.840 0.037 0.000 0.755 170 L CB -0.622 41.531 42.059 0.157 0.000 0.904 170 L HN 0.150 nan 8.230 nan 0.000 0.435 171 K N 0.071 120.322 120.400 -0.249 0.000 2.546 171 K HA 0.054 4.375 4.320 0.001 0.000 0.198 171 K C 0.181 176.669 176.600 -0.186 0.000 1.028 171 K CA -0.011 56.135 56.287 -0.235 0.000 1.150 171 K CB -0.008 32.284 32.500 -0.348 0.000 0.876 171 K HN 0.034 nan 8.250 nan 0.000 0.508 172 K N 0.235 120.517 120.400 -0.196 0.000 3.230 172 K HA -0.128 4.192 4.320 0.001 0.000 0.285 172 K C -0.780 175.714 176.600 -0.176 0.000 1.196 172 K CA 0.886 57.070 56.287 -0.171 0.000 0.838 172 K CB -2.306 30.118 32.500 -0.126 0.000 1.262 172 K HN 0.364 nan 8.250 nan 0.000 0.492 173 T N 0.714 115.131 114.554 -0.229 0.000 2.918 173 T HA 0.243 4.594 4.350 0.001 0.000 0.302 173 T C 0.624 175.058 174.700 -0.443 0.000 1.045 173 T CA -0.594 61.337 62.100 -0.281 0.000 1.114 173 T CB 1.279 70.005 68.868 -0.238 0.000 0.965 173 T HN 0.019 nan 8.240 nan 0.000 0.540 174 V N 4.101 123.683 119.914 -0.553 0.000 2.470 174 V HA 0.216 4.336 4.120 0.001 0.000 0.276 174 V C 0.422 176.024 176.094 -0.821 0.000 1.040 174 V CA -0.266 61.545 62.300 -0.816 0.000 1.008 174 V CB 0.064 31.525 31.823 -0.603 0.000 0.990 174 V HN 0.679 nan 8.190 nan 0.000 0.477 175 I N 6.844 126.562 120.570 -1.420 0.000 2.331 175 I HA 0.472 4.642 4.170 0.001 0.000 0.292 175 I C 0.201 176.148 176.117 -0.284 0.000 0.998 175 I CA -0.069 60.882 61.300 -0.582 0.000 1.267 175 I CB 0.890 38.672 38.000 -0.364 0.000 1.386 175 I HN 0.613 nan 8.210 nan 0.000 0.476 176 I N 2.783 123.268 120.570 -0.141 0.000 3.264 176 I HA 0.766 4.936 4.170 0.001 0.000 0.309 176 I C -1.262 174.814 176.117 -0.068 0.000 1.099 176 I CA -0.801 60.432 61.300 -0.111 0.000 0.989 176 I CB 2.130 40.016 38.000 -0.189 0.000 1.250 176 I HN 0.449 nan 8.210 nan 0.000 0.478 177 D N -0.590 119.789 120.400 -0.035 0.000 2.798 177 D HA 0.218 4.859 4.640 0.001 0.000 0.308 177 D C 0.166 176.429 176.300 -0.063 0.000 1.187 177 D CA -0.449 53.528 54.000 -0.039 0.000 1.033 177 D CB 0.647 41.461 40.800 0.023 0.000 1.445 177 D HN 0.723 nan 8.370 nan 0.000 0.550 178 D N -0.541 119.832 120.400 -0.045 0.000 2.191 178 D HA -0.276 4.364 4.640 0.001 0.000 0.190 178 D C 1.847 178.126 176.300 -0.036 0.000 1.007 178 D CA 3.311 57.288 54.000 -0.038 0.000 0.865 178 D CB 0.056 40.916 40.800 0.099 0.000 0.929 178 D HN 0.367 nan 8.370 nan 0.000 0.447 179 S N -1.292 114.426 115.700 0.030 0.000 2.382 179 S HA -0.257 4.213 4.470 0.001 0.000 0.228 179 S C 2.115 176.752 174.600 0.062 0.000 1.027 179 S CA 0.996 59.228 58.200 0.054 0.000 0.991 179 S CB -0.878 62.360 63.200 0.064 0.000 0.823 179 S HN 0.531 nan 8.310 nan 0.000 0.469 180 Y N 2.336 122.598 120.300 -0.063 0.000 2.263 180 Y HA 0.144 4.694 4.550 0.000 0.000 0.292 180 Y C 1.971 177.812 175.900 -0.099 0.000 1.130 180 Y CA 1.050 59.129 58.100 -0.035 0.000 1.179 180 Y CB -0.386 38.037 38.460 -0.062 0.000 0.998 180 Y HN 0.212 nan 8.280 nan 0.000 0.532 181 L N -0.136 120.877 121.223 -0.349 0.000 2.046 181 L HA -0.280 4.060 4.340 0.001 0.000 0.208 181 L C 2.471 178.993 176.870 -0.580 0.000 1.077 181 L CA 1.674 56.056 54.840 -0.762 0.000 0.747 181 L CB -0.723 40.435 42.059 -1.503 0.000 0.896 181 L HN 0.271 nan 8.230 nan 0.000 0.432 182 Q N -0.986 118.667 119.800 -0.244 0.000 2.096 182 Q HA -0.276 4.064 4.340 0.001 0.000 0.204 182 Q C 2.132 178.144 176.000 0.020 0.000 0.982 182 Q CA 2.077 57.920 55.803 0.067 0.000 0.850 182 Q CB -0.388 28.432 28.738 0.136 0.000 0.901 182 Q HN 0.459 nan 8.270 nan 0.000 0.422 183 Y N 1.431 121.622 120.300 -0.182 0.000 2.097 183 Y HA -0.246 4.304 4.550 0.000 0.000 0.282 183 Y C 1.789 177.531 175.900 -0.263 0.000 1.152 183 Y CA 1.507 59.480 58.100 -0.211 0.000 1.136 183 Y CB -0.435 37.869 38.460 -0.260 0.000 0.975 183 Y HN 0.019 nan 8.280 nan 0.000 0.498 184 L N 0.226 121.078 121.223 -0.618 0.000 2.187 184 L HA -0.231 4.110 4.340 0.001 0.000 0.213 184 L C 2.574 179.248 176.870 -0.328 0.000 1.100 184 L CA 1.683 56.169 54.840 -0.591 0.000 0.765 184 L CB -0.953 40.804 42.059 -0.503 0.000 0.904 184 L HN 0.439 nan 8.230 nan 0.000 0.437 185 S N -2.283 113.329 115.700 -0.145 0.000 2.555 185 S HA -0.113 4.358 4.470 0.001 0.000 0.230 185 S C 1.726 176.276 174.600 -0.084 0.000 0.978 185 S CA 1.172 59.364 58.200 -0.013 0.000 0.934 185 S CB -0.312 63.004 63.200 0.193 0.000 0.766 185 S HN 0.316 nan 8.310 nan 0.000 0.533 186 T N 1.840 116.300 114.554 -0.157 0.000 3.014 186 T HA 0.073 4.424 4.350 0.001 0.000 0.263 186 T C 1.646 176.257 174.700 -0.150 0.000 1.078 186 T CA 1.181 63.204 62.100 -0.128 0.000 1.135 186 T CB -0.015 68.787 68.868 -0.110 0.000 0.895 186 T HN 0.575 nan 8.240 nan 0.000 0.480 187 V N -1.637 118.136 119.914 -0.235 0.000 3.621 187 V HA 0.390 4.510 4.120 0.001 0.000 0.285 187 V C 2.058 178.024 176.094 -0.213 0.000 1.346 187 V CA 0.120 62.301 62.300 -0.199 0.000 1.104 187 V CB -0.224 31.453 31.823 -0.243 0.000 0.913 187 V HN 0.047 nan 8.190 nan 0.000 0.432 188 K N 1.485 121.695 120.400 -0.316 0.000 2.057 188 K HA -0.130 4.190 4.320 0.001 0.000 0.207 188 K C 1.830 178.376 176.600 -0.089 0.000 1.049 188 K CA 1.998 58.011 56.287 -0.456 0.000 0.931 188 K CB -0.050 32.252 32.500 -0.329 0.000 0.714 188 K HN 0.595 nan 8.250 nan 0.000 0.440 189 E N 0.309 120.501 120.200 -0.013 0.000 2.511 189 E HA 0.030 4.380 4.350 0.001 0.000 0.196 189 E C -0.014 176.665 176.600 0.133 0.000 1.066 189 E CA 0.019 56.459 56.400 0.066 0.000 0.871 189 E CB 0.318 30.034 29.700 0.027 0.000 0.863 189 E HN 0.019 nan 8.360 nan 0.000 0.520 190 S N -0.054 115.748 115.700 0.171 0.000 2.584 190 S HA 0.277 4.747 4.470 0.001 0.000 0.273 190 S C -0.464 174.262 174.600 0.210 0.000 1.311 190 S CA -0.728 57.573 58.200 0.168 0.000 1.034 190 S CB 1.704 64.986 63.200 0.137 0.000 0.939 190 S HN 0.121 nan 8.310 nan 0.000 0.513 191 V N 5.828 125.820 119.914 0.129 0.000 2.294 191 V HA 0.668 4.788 4.120 0.001 0.000 0.272 191 V C -0.543 175.587 176.094 0.061 0.000 1.027 191 V CA -0.494 61.858 62.300 0.087 0.000 0.823 191 V CB -0.606 31.260 31.823 0.072 0.000 1.030 191 V HN 0.729 nan 8.190 nan 0.000 0.457 192 I N 2.405 123.001 120.570 0.044 0.000 2.892 192 I HA 0.733 4.903 4.170 0.001 0.000 0.306 192 I C -0.234 175.885 176.117 0.003 0.000 1.078 192 I CA -0.940 60.386 61.300 0.043 0.000 1.032 192 I CB 2.353 40.404 38.000 0.084 0.000 1.229 192 I HN 0.429 nan 8.210 nan 0.000 0.435 193 E N 1.355 121.566 120.200 0.018 0.000 2.312 193 E HA 0.125 4.476 4.350 0.001 0.000 0.259 193 E C -0.956 175.651 176.600 0.012 0.000 1.122 193 E CA -0.738 55.668 56.400 0.009 0.000 0.922 193 E CB 0.784 30.500 29.700 0.025 0.000 1.109 193 E HN 0.593 nan 8.360 nan 0.000 0.442 194 D N 0.087 120.496 120.400 0.015 0.000 2.629 194 D HA -0.073 4.567 4.640 0.001 0.000 0.228 194 D C 0.251 176.581 176.300 0.050 0.000 1.127 194 D CA 1.470 55.490 54.000 0.032 0.000 0.855 194 D CB 0.335 41.197 40.800 0.104 0.000 1.180 194 D HN 0.632 nan 8.370 nan 0.000 0.484 195 A N 2.655 125.502 122.820 0.046 0.000 2.979 195 A HA -0.258 4.063 4.320 0.001 0.000 0.260 195 A C 2.039 179.670 177.584 0.078 0.000 1.282 195 A CA 1.432 53.504 52.037 0.058 0.000 0.971 195 A CB -2.056 16.979 19.000 0.058 0.000 1.124 195 A HN 0.465 nan 8.150 nan 0.000 0.826 196 S N -1.073 114.679 115.700 0.085 0.000 2.419 196 S HA -0.027 4.444 4.470 0.001 0.000 0.233 196 S C 1.548 176.269 174.600 0.200 0.000 1.016 196 S CA 1.604 59.878 58.200 0.124 0.000 0.974 196 S CB -0.248 63.022 63.200 0.117 0.000 0.786 196 S HN 0.710 nan 8.310 nan 0.000 0.492 197 L N -0.210 121.137 121.223 0.205 0.000 2.590 197 L HA 0.201 4.541 4.340 0.001 0.000 0.227 197 L C 1.953 179.027 176.870 0.340 0.000 1.099 197 L CA -0.005 55.039 54.840 0.338 0.000 0.872 197 L CB -0.257 41.926 42.059 0.208 0.000 1.088 197 L HN 0.247 nan 8.230 nan 0.000 0.479 198 M N 0.336 120.049 119.600 0.188 0.000 2.160 198 M HA 0.019 4.500 4.480 0.001 0.000 0.264 198 M C -0.194 176.167 176.300 0.101 0.000 1.073 198 M CA 1.462 56.843 55.300 0.135 0.000 1.142 198 M CB -2.081 30.578 32.600 0.098 0.000 1.358 198 M HN -0.017 nan 8.290 nan 0.000 0.422 199 P HA -0.111 nan 4.420 nan 0.000 0.220 199 P C 0.925 178.240 177.300 0.024 0.000 1.148 199 P CA 1.126 64.253 63.100 0.045 0.000 0.803 199 P CB -0.070 31.652 31.700 0.037 0.000 0.782 200 D N -0.669 119.763 120.400 0.053 0.000 2.183 200 D HA -0.063 4.577 4.640 0.001 0.000 0.203 200 D C 1.945 178.222 176.300 -0.038 0.000 0.969 200 D CA 1.166 55.169 54.000 0.006 0.000 0.842 200 D CB -0.256 40.494 40.800 -0.084 0.000 0.957 200 D HN 0.070 nan 8.370 nan 0.000 0.484 201 A N 0.883 123.586 122.820 -0.194 0.000 1.902 201 A HA -0.121 4.199 4.320 0.001 0.000 0.217 201 A C 2.363 179.850 177.584 -0.161 0.000 1.181 201 A CA 0.854 52.540 52.037 -0.585 0.000 0.623 201 A CB -0.676 17.928 19.000 -0.660 0.000 0.818 201 A HN 0.182 nan 8.150 nan 0.000 0.443 202 L N -0.858 120.347 121.223 -0.029 0.000 2.093 202 L HA -0.121 4.220 4.340 0.001 0.000 0.208 202 L C 2.602 179.489 176.870 0.029 0.000 1.085 202 L CA 1.014 55.886 54.840 0.054 0.000 0.755 202 L CB -0.444 41.635 42.059 0.034 0.000 0.904 202 L HN 0.280 nan 8.230 nan 0.000 0.435 203 E N -0.498 119.695 120.200 -0.011 0.000 2.072 203 E HA -0.236 4.114 4.350 0.001 0.000 0.191 203 E C 2.285 178.878 176.600 -0.012 0.000 0.985 203 E CA 1.325 57.711 56.400 -0.024 0.000 0.801 203 E CB -0.612 29.069 29.700 -0.033 0.000 0.750 203 E HN 0.503 nan 8.360 nan 0.000 0.452 204 C N 0.701 119.997 119.300 -0.006 0.000 2.413 204 C HA -0.175 4.285 4.460 0.001 0.000 0.276 204 C C 2.561 177.595 174.990 0.074 0.000 1.236 204 C CA 0.759 59.786 59.018 0.016 0.000 1.735 204 C CB -1.364 26.368 27.740 -0.013 0.000 2.031 204 C HN 0.397 nan 8.230 nan 0.000 0.474 205 F N 2.074 121.956 119.950 -0.112 0.000 2.069 205 F HA -0.070 4.458 4.527 0.000 0.000 0.298 205 F C 2.314 178.046 175.800 -0.114 0.000 1.113 205 F CA 2.137 60.069 58.000 -0.114 0.000 1.214 205 F CB -1.006 37.927 39.000 -0.111 0.000 0.978 205 F HN 0.274 nan 8.300 nan 0.000 0.474 206 K N -0.250 120.052 120.400 -0.163 0.000 2.152 206 K HA -0.240 4.081 4.320 0.001 0.000 0.206 206 K C 1.906 178.412 176.600 -0.157 0.000 1.048 206 K CA 1.607 57.732 56.287 -0.270 0.000 0.933 206 K CB -0.409 31.977 32.500 -0.189 0.000 0.721 206 K HN 0.275 nan 8.250 nan 0.000 0.447 207 N N 1.066 119.721 118.700 -0.075 0.000 2.250 207 N HA -0.031 4.710 4.740 0.001 0.000 0.181 207 N C 1.611 177.099 175.510 -0.037 0.000 1.017 207 N CA 0.637 53.660 53.050 -0.045 0.000 0.866 207 N CB 0.056 38.532 38.487 -0.019 0.000 0.985 207 N HN 0.053 nan 8.380 nan 0.000 0.429 208 I N 1.122 121.678 120.570 -0.024 0.000 2.118 208 I HA -0.295 3.875 4.170 0.001 0.000 0.241 208 I C 2.031 178.092 176.117 -0.094 0.000 1.070 208 I CA 1.312 62.599 61.300 -0.021 0.000 1.327 208 I CB -0.447 37.562 38.000 0.015 0.000 1.034 208 I HN 0.321 nan 8.210 nan 0.000 0.405 209 I N -1.194 119.241 120.570 -0.225 0.000 2.928 209 I HA -0.053 4.117 4.170 0.001 0.000 0.266 209 I C 1.086 177.161 176.117 -0.070 0.000 1.234 209 I CA 0.341 61.478 61.300 -0.272 0.000 1.483 209 I CB -0.330 37.428 38.000 -0.403 0.000 1.097 209 I HN -0.050 nan 8.210 nan 0.000 0.455 210 K N 2.580 122.941 120.400 -0.065 0.000 2.489 210 K HA 0.013 4.334 4.320 0.001 0.000 0.278 210 K C 0.374 176.981 176.600 0.011 0.000 1.000 210 K CA 0.468 56.739 56.287 -0.026 0.000 1.012 210 K CB 0.100 32.581 32.500 -0.032 0.000 0.903 210 K HN 0.317 nan 8.250 nan 0.000 0.485 211 N N 1.438 120.148 118.700 0.017 0.000 2.696 211 N HA -0.287 4.454 4.740 0.001 0.000 0.249 211 N C -1.164 174.378 175.510 0.053 0.000 1.090 211 N CA 0.835 53.902 53.050 0.029 0.000 0.716 211 N CB -1.301 37.199 38.487 0.021 0.000 1.020 211 N HN 0.527 nan 8.380 nan 0.000 0.548 212 N N 1.287 120.037 118.700 0.084 0.000 2.479 212 N HA 0.103 4.843 4.740 0.001 0.000 0.261 212 N C 0.117 175.708 175.510 0.135 0.000 0.979 212 N CA -0.493 52.642 53.050 0.142 0.000 0.930 212 N CB 0.853 39.487 38.487 0.245 0.000 1.172 212 N HN 0.092 nan 8.380 nan 0.000 0.499 213 D N 2.087 122.536 120.400 0.081 0.000 2.358 213 D HA -0.062 4.578 4.640 0.001 0.000 0.241 213 D C 0.328 176.638 176.300 0.017 0.000 1.094 213 D CA 0.728 54.751 54.000 0.038 0.000 0.907 213 D CB 0.375 41.186 40.800 0.018 0.000 0.893 213 D HN 0.381 nan 8.370 nan 0.000 0.528 214 Q N -0.771 119.047 119.800 0.030 0.000 2.319 214 Q HA 0.211 4.551 4.340 0.001 0.000 0.209 214 Q C -0.446 175.387 176.000 -0.278 0.000 0.884 214 Q CA 0.125 55.877 55.803 -0.086 0.000 0.938 214 Q CB 0.655 29.289 28.738 -0.174 0.000 1.098 214 Q HN 0.310 nan 8.270 nan 0.000 0.517 215 F N 1.189 121.134 119.950 -0.008 0.000 2.563 215 F HA 0.453 4.981 4.527 0.001 0.000 0.316 215 F C -1.910 173.792 175.800 -0.162 0.000 1.076 215 F CA -2.155 55.745 58.000 -0.167 0.000 0.921 215 F CB 1.855 40.720 39.000 -0.226 0.000 1.209 215 F HN -0.155 nan 8.300 nan 0.000 0.462 216 P HA 0.280 nan 4.420 nan 0.000 0.317 216 P C 0.180 177.571 177.300 0.151 0.000 1.307 216 P CA -0.338 62.785 63.100 0.037 0.000 0.749 216 P CB 0.866 32.559 31.700 -0.012 0.000 1.377 217 S N -1.162 114.603 115.700 0.108 0.000 2.368 217 S HA -0.018 4.452 4.470 0.001 0.000 0.225 217 S C 1.083 175.767 174.600 0.139 0.000 1.030 217 S CA 1.425 59.678 58.200 0.087 0.000 0.999 217 S CB -0.479 62.740 63.200 0.032 0.000 0.844 217 S HN 0.787 nan 8.310 nan 0.000 0.459 218 S N -1.264 114.564 115.700 0.213 0.000 2.570 218 S HA 0.470 4.940 4.470 0.001 0.000 0.270 218 S C -2.962 171.700 174.600 0.104 0.000 1.149 218 S CA -1.269 57.000 58.200 0.115 0.000 0.837 218 S CB 1.488 64.686 63.200 -0.004 0.000 1.124 218 S HN -0.186 nan 8.310 nan 0.000 0.465 219 P HA -0.000 nan 4.420 nan 0.000 0.216 219 P C 1.814 179.077 177.300 -0.063 0.000 1.150 219 P CA 2.453 65.361 63.100 -0.320 0.000 0.837 219 P CB -0.242 31.193 31.700 -0.442 0.000 0.786 220 E N 0.693 120.859 120.200 -0.058 0.000 2.118 220 E HA -0.258 4.092 4.350 0.001 0.000 0.195 220 E C 1.441 178.042 176.600 0.002 0.000 0.992 220 E CA 1.882 58.266 56.400 -0.026 0.000 0.804 220 E CB -1.917 27.764 29.700 -0.031 0.000 0.741 220 E HN 0.560 nan 8.360 nan 0.000 0.458 221 D N -1.331 119.081 120.400 0.020 0.000 2.277 221 D HA -0.008 4.633 4.640 0.001 0.000 0.208 221 D C 1.827 178.137 176.300 0.016 0.000 0.962 221 D CA 0.680 54.690 54.000 0.018 0.000 0.865 221 D CB -0.611 40.198 40.800 0.015 0.000 0.939 221 D HN 0.429 nan 8.370 nan 0.000 0.510 222 C N 0.252 119.579 119.300 0.045 0.000 2.475 222 C HA 0.238 4.699 4.460 0.001 0.000 0.279 222 C C 1.141 176.154 174.990 0.038 0.000 1.322 222 C CA -0.412 58.625 59.018 0.032 0.000 1.734 222 C CB -0.740 27.073 27.740 0.122 0.000 2.005 222 C HN 0.285 nan 8.230 nan 0.000 0.495 223 I N 2.486 123.080 120.570 0.040 0.000 2.598 223 I HA 0.022 4.192 4.170 0.001 0.000 0.284 223 I C 0.488 176.621 176.117 0.027 0.000 1.140 223 I CA 0.744 62.062 61.300 0.029 0.000 1.420 223 I CB 0.049 38.055 38.000 0.009 0.000 1.387 223 I HN 0.416 nan 8.210 nan 0.000 0.553 224 N N 2.828 121.549 118.700 0.034 0.000 2.741 224 N HA -0.210 4.530 4.740 0.001 0.000 0.250 224 N C 1.116 176.659 175.510 0.054 0.000 1.115 224 N CA 1.052 54.128 53.050 0.044 0.000 0.724 224 N CB -0.726 37.783 38.487 0.037 0.000 1.090 224 N HN 0.786 nan 8.380 nan 0.000 0.558 225 S N -1.439 114.289 115.700 0.046 0.000 2.489 225 S HA 0.037 4.508 4.470 0.001 0.000 0.228 225 S C 1.081 175.737 174.600 0.093 0.000 0.995 225 S CA 0.385 58.612 58.200 0.046 0.000 0.934 225 S CB 0.198 63.399 63.200 0.002 0.000 0.771 225 S HN 0.440 nan 8.310 nan 0.000 0.522 226 L N 2.314 123.607 121.223 0.118 0.000 3.017 226 L HA 0.312 4.652 4.340 0.001 0.000 0.255 226 L C 0.536 177.617 176.870 0.351 0.000 1.247 226 L CA -0.370 54.609 54.840 0.231 0.000 1.038 226 L CB -0.220 41.898 42.059 0.097 0.000 1.380 226 L HN 0.450 nan 8.230 nan 0.000 0.548 227 E N 0.391 120.718 120.200 0.213 0.000 2.413 227 E HA 0.215 4.565 4.350 0.001 0.000 0.263 227 E C 0.966 177.640 176.600 0.123 0.000 1.015 227 E CA 0.626 57.112 56.400 0.144 0.000 0.916 227 E CB 0.997 30.745 29.700 0.080 0.000 0.947 227 E HN 0.261 nan 8.360 nan 0.000 0.440 228 G N 2.600 111.428 108.800 0.046 0.000 2.284 228 G HA2 -0.289 3.671 3.960 0.001 0.000 0.230 228 G HA3 -0.289 3.671 3.960 0.001 0.000 0.230 228 G C -0.038 174.772 174.900 -0.149 0.000 1.021 228 G CA 0.070 45.120 45.100 -0.083 0.000 0.619 228 G HN 0.504 nan 8.290 nan 0.000 0.510 229 F N 2.105 122.077 119.950 0.036 0.000 2.375 229 F HA 0.628 5.155 4.527 0.001 0.000 0.313 229 F C 1.111 176.891 175.800 -0.033 0.000 1.176 229 F CA 0.429 58.452 58.000 0.037 0.000 1.142 229 F CB 1.661 40.733 39.000 0.120 0.000 1.275 229 F HN 0.414 nan 8.300 nan 0.000 0.544 230 S N -0.173 115.595 115.700 0.113 0.000 2.588 230 S HA 0.824 5.295 4.470 0.001 0.000 0.275 230 S C -0.897 173.498 174.600 -0.343 0.000 1.130 230 S CA -0.878 57.279 58.200 -0.071 0.000 0.855 230 S CB 1.309 64.483 63.200 -0.042 0.000 1.116 230 S HN 1.081 nan 8.310 nan 0.000 0.472 231 C N -0.202 118.892 119.300 -0.344 0.000 3.335 231 C HA 1.047 5.507 4.460 0.001 0.000 0.356 231 C C -0.607 174.277 174.990 -0.177 0.000 1.570 231 C CA -0.219 58.497 59.018 -0.503 0.000 1.271 231 C CB 0.701 28.011 27.740 -0.718 0.000 1.873 231 C HN 1.828 nan 8.230 nan 0.000 0.439 232 A N 1.011 123.782 122.820 -0.081 0.000 2.520 232 A HA 0.924 5.244 4.320 0.001 0.000 0.298 232 A C -0.815 176.831 177.584 0.102 0.000 1.051 232 A CA -0.161 51.939 52.037 0.104 0.000 0.690 232 A CB 1.331 20.512 19.000 0.301 0.000 1.281 232 A HN 1.958 nan 8.150 nan 0.000 0.402 233 M N 1.610 121.141 119.600 -0.115 0.000 2.618 233 M HA 0.706 5.186 4.480 0.001 0.000 0.281 233 M C -1.414 174.316 176.300 -0.950 0.000 1.267 233 M CA -0.810 54.279 55.300 -0.352 0.000 0.845 233 M CB 1.605 34.116 32.600 -0.147 0.000 1.732 233 M HN 0.505 nan 8.290 nan 0.000 0.461 234 L N 3.749 124.473 121.223 -0.833 0.000 2.313 234 L HA 0.310 4.650 4.340 0.001 0.000 0.282 234 L C -0.005 176.658 176.870 -0.346 0.000 1.092 234 L CA 0.493 54.892 54.840 -0.734 0.000 0.831 234 L CB 0.281 42.184 42.059 -0.260 0.000 1.159 234 L HN 1.109 nan 8.230 nan 0.000 0.442 235 N N 2.991 121.518 118.700 -0.289 0.000 2.689 235 N HA -0.221 4.519 4.740 0.001 0.000 0.263 235 N C -0.105 175.328 175.510 -0.129 0.000 0.987 235 N CA 1.156 54.113 53.050 -0.155 0.000 0.782 235 N CB -0.768 37.664 38.487 -0.091 0.000 0.903 235 N HN 0.864 nan 8.380 nan 0.000 0.547 236 T N -0.671 113.799 114.554 -0.140 0.000 2.871 236 T HA 0.281 4.631 4.350 0.001 0.000 0.296 236 T C 0.871 175.540 174.700 -0.051 0.000 0.998 236 T CA 0.084 62.136 62.100 -0.079 0.000 1.162 236 T CB 0.206 69.058 68.868 -0.026 0.000 0.947 236 T HN 0.544 nan 8.240 nan 0.000 0.536 237 S N 3.597 119.271 115.700 -0.043 0.000 2.576 237 S HA 0.110 4.580 4.470 0.001 0.000 0.272 237 S C 1.654 176.249 174.600 -0.008 0.000 1.352 237 S CA -0.269 57.912 58.200 -0.032 0.000 1.021 237 S CB 0.689 63.867 63.200 -0.037 0.000 0.887 237 S HN 1.188 nan 8.310 nan 0.000 0.542 238 S N 0.684 116.379 115.700 -0.007 0.000 2.447 238 S HA -0.094 4.376 4.470 0.001 0.000 0.233 238 S C 1.195 175.849 174.600 0.089 0.000 1.006 238 S CA 0.836 59.050 58.200 0.022 0.000 0.957 238 S CB -0.578 62.615 63.200 -0.013 0.000 0.773 238 S HN 0.778 nan 8.310 nan 0.000 0.507 239 E N 2.364 122.569 120.200 0.008 0.000 2.046 239 E HA -0.041 4.310 4.350 0.001 0.000 0.190 239 E C 2.513 178.930 176.600 -0.305 0.000 0.982 239 E CA 1.494 57.810 56.400 -0.141 0.000 0.800 239 E CB -0.439 29.125 29.700 -0.226 0.000 0.756 239 E HN 0.762 nan 8.360 nan 0.000 0.449 240 S N -0.130 115.458 115.700 -0.186 0.000 2.383 240 S HA -0.200 4.271 4.470 0.001 0.000 0.227 240 S C 1.984 176.563 174.600 -0.035 0.000 1.026 240 S CA 1.340 59.448 58.200 -0.153 0.000 0.981 240 S CB -0.553 62.584 63.200 -0.105 0.000 0.818 240 S HN 0.388 nan 8.310 nan 0.000 0.472 241 H N 1.226 120.269 119.070 -0.044 0.000 2.319 241 H HA -0.183 4.374 4.556 0.001 0.000 0.299 241 H C 2.266 177.647 175.328 0.087 0.000 1.092 241 H CA 2.253 58.309 56.048 0.013 0.000 1.302 241 H CB -0.463 29.309 29.762 0.017 0.000 1.373 241 H HN 0.551 nan 8.280 nan 0.000 0.497 242 H N -0.449 118.708 119.070 0.145 0.000 2.389 242 H HA -0.087 4.469 4.556 0.001 0.000 0.299 242 H C 2.133 177.564 175.328 0.171 0.000 1.081 242 H CA 1.367 57.517 56.048 0.170 0.000 1.345 242 H CB -0.422 29.498 29.762 0.264 0.000 1.393 242 H HN 0.401 nan 8.280 nan 0.000 0.520 243 L N 0.422 121.673 121.223 0.045 0.000 1.989 243 L HA -0.153 4.188 4.340 0.001 0.000 0.211 243 L C 2.056 178.926 176.870 0.000 0.000 1.071 243 L CA 1.736 56.610 54.840 0.056 0.000 0.749 243 L CB -1.115 40.907 42.059 -0.062 0.000 0.890 243 L HN 0.423 nan 8.230 nan 0.000 0.431 244 L N -0.895 120.304 121.223 -0.040 0.000 2.093 244 L HA -0.163 4.177 4.340 0.001 0.000 0.208 244 L C 2.529 179.355 176.870 -0.073 0.000 1.085 244 L CA 1.198 56.013 54.840 -0.041 0.000 0.755 244 L CB -0.688 41.334 42.059 -0.062 0.000 0.904 244 L HN 0.353 nan 8.230 nan 0.000 0.435 245 E N 0.620 120.735 120.200 -0.141 0.000 2.049 245 E HA -0.255 4.095 4.350 0.001 0.000 0.198 245 E C 2.314 178.887 176.600 -0.045 0.000 1.007 245 E CA 1.404 57.748 56.400 -0.094 0.000 0.809 245 E CB -0.200 29.486 29.700 -0.023 0.000 0.749 245 E HN 0.448 nan 8.360 nan 0.000 0.450 246 L N 0.577 121.741 121.223 -0.098 0.000 2.261 246 L HA -0.196 4.144 4.340 0.001 0.000 0.216 246 L C 2.140 179.012 176.870 0.003 0.000 1.114 246 L CA 0.654 55.449 54.840 -0.075 0.000 0.777 246 L CB -0.276 41.698 42.059 -0.141 0.000 0.910 246 L HN 0.213 nan 8.230 nan 0.000 0.440 247 L N -0.641 120.596 121.223 0.024 0.000 2.591 247 L HA 0.146 4.486 4.340 0.001 0.000 0.228 247 L C 1.493 178.397 176.870 0.057 0.000 1.133 247 L CA 0.507 55.379 54.840 0.052 0.000 0.880 247 L CB -0.388 41.714 42.059 0.070 0.000 1.033 247 L HN 0.449 nan 8.230 nan 0.000 0.450 248 G N 0.541 109.366 108.800 0.042 0.000 2.143 248 G HA2 -0.265 3.695 3.960 0.001 0.000 0.249 248 G HA3 -0.265 3.695 3.960 0.001 0.000 0.249 248 G C 0.171 175.112 174.900 0.068 0.000 0.981 248 G CA -0.182 44.951 45.100 0.055 0.000 0.665 248 G HN 0.217 nan 8.290 nan 0.000 0.528 249 L N -0.285 120.967 121.223 0.049 0.000 2.453 249 L HA 0.530 4.870 4.340 0.001 0.000 0.261 249 L C 1.210 178.076 176.870 -0.006 0.000 1.179 249 L CA -0.795 54.072 54.840 0.044 0.000 0.813 249 L CB 0.832 42.905 42.059 0.022 0.000 1.110 249 L HN 0.280 nan 8.230 nan 0.000 0.466 250 R N 2.220 122.715 120.500 -0.008 0.000 2.255 250 R HA 0.587 4.928 4.340 0.001 0.000 0.326 250 R C -1.246 175.027 176.300 -0.046 0.000 0.986 250 R CA -0.424 55.664 56.100 -0.019 0.000 0.847 250 R CB 0.627 30.926 30.300 -0.001 0.000 1.111 250 R HN 0.495 nan 8.270 nan 0.000 0.452 251 I N 2.592 123.142 120.570 -0.034 0.000 2.441 251 I HA 0.301 4.471 4.170 0.001 0.000 0.295 251 I C -0.478 175.667 176.117 0.046 0.000 0.994 251 I CA -0.599 60.687 61.300 -0.023 0.000 1.144 251 I CB 2.376 40.339 38.000 -0.062 0.000 1.314 251 I HN 0.533 nan 8.210 nan 0.000 0.445 252 S N 3.177 118.904 115.700 0.046 0.000 2.596 252 S HA 0.418 4.889 4.470 0.001 0.000 0.318 252 S C -0.307 174.347 174.600 0.089 0.000 1.097 252 S CA -0.674 57.575 58.200 0.081 0.000 1.080 252 S CB 1.398 64.653 63.200 0.091 0.000 0.991 252 S HN 0.569 nan 8.310 nan 0.000 0.471 253 T N 4.703 119.287 114.554 0.049 0.000 2.771 253 T HA 0.507 4.858 4.350 0.001 0.000 0.291 253 T C -0.112 174.594 174.700 0.010 0.000 0.954 253 T CA -0.303 61.762 62.100 -0.057 0.000 1.045 253 T CB -0.267 68.566 68.868 -0.058 0.000 0.917 253 T HN 0.490 nan 8.240 nan 0.000 0.484 254 F N 1.185 121.140 119.950 0.009 0.000 2.541 254 F HA 0.817 5.345 4.527 0.001 0.000 0.331 254 F C -0.078 175.725 175.800 0.004 0.000 1.057 254 F CA -1.686 56.317 58.000 0.005 0.000 0.975 254 F CB 0.881 39.883 39.000 0.004 0.000 1.246 254 F HN 0.274 nan 8.300 nan 0.000 0.484 263 E N 0.010 120.202 120.200 -0.012 0.000 2.572 263 E HA 0.363 4.714 4.350 0.001 0.000 0.220 263 E C 1.254 177.852 176.600 -0.005 0.000 0.945 263 E CA 0.137 56.534 56.400 -0.004 0.000 1.070 263 E CB 0.525 30.226 29.700 0.002 0.000 1.090 263 E HN 0.418 nan 8.360 nan 0.000 0.506 264 L N 0.749 121.958 121.223 -0.024 0.000 2.509 264 L HA 0.109 4.450 4.340 0.001 0.000 0.222 264 L C 1.539 178.385 176.870 -0.039 0.000 1.123 264 L CA 0.340 55.155 54.840 -0.041 0.000 0.856 264 L CB 0.089 42.074 42.059 -0.123 0.000 0.985 264 L HN 0.183 nan 8.230 nan 0.000 0.456 265 I N -1.592 118.963 120.570 -0.025 0.000 3.366 265 I HA 0.026 4.196 4.170 0.001 0.000 0.267 265 I C 2.321 178.448 176.117 0.018 0.000 1.149 265 I CA 1.037 62.332 61.300 -0.009 0.000 1.436 265 I CB -0.940 37.051 38.000 -0.015 0.000 1.379 265 I HN 0.168 nan 8.210 nan 0.000 0.460 266 S N 0.970 116.678 115.700 0.013 0.000 2.503 266 S HA 0.101 4.572 4.470 0.001 0.000 0.217 266 S C 1.963 176.575 174.600 0.021 0.000 0.999 266 S CA 0.681 58.894 58.200 0.022 0.000 0.914 266 S CB -0.260 62.949 63.200 0.015 0.000 0.782 266 S HN 0.381 nan 8.310 nan 0.000 0.520 267 K N 1.300 121.708 120.400 0.013 0.000 2.262 267 K HA 0.287 4.608 4.320 0.001 0.000 0.200 267 K C 1.094 177.699 176.600 0.009 0.000 1.049 267 K CA 1.011 57.304 56.287 0.010 0.000 0.979 267 K CB -0.907 31.597 32.500 0.006 0.000 0.773 267 K HN 0.405 nan 8.250 nan 0.000 0.474 268 T N 1.943 116.503 114.554 0.009 0.000 2.744 268 T HA 0.200 4.550 4.350 0.001 0.000 0.291 268 T C -0.129 174.583 174.700 0.021 0.000 0.957 268 T CA -0.543 61.550 62.100 -0.012 0.000 1.002 268 T CB 1.334 70.192 68.868 -0.017 0.000 0.919 268 T HN 0.287 nan 8.240 nan 0.000 0.468 269 D N 2.247 122.649 120.400 0.004 0.000 2.149 269 D HA 0.063 4.704 4.640 0.001 0.000 0.201 269 D C 0.458 176.951 176.300 0.321 0.000 0.972 269 D CA 1.292 55.396 54.000 0.172 0.000 0.835 269 D CB 0.203 41.185 40.800 0.305 0.000 0.966 269 D HN 0.631 nan 8.370 nan 0.000 0.476 270 F N -2.287 117.730 119.950 0.113 0.000 2.713 270 F HA 0.483 5.011 4.527 0.001 0.000 0.311 270 F C -1.270 174.488 175.800 -0.070 0.000 1.141 270 F CA -1.482 56.491 58.000 -0.045 0.000 0.939 270 F CB 1.015 39.840 39.000 -0.290 0.000 1.325 270 F HN -0.420 nan 8.300 nan 0.000 0.453 271 V N 2.736 122.714 119.914 0.107 0.000 2.407 271 V HA 0.512 4.633 4.120 0.001 0.000 0.278 271 V C -0.243 175.941 176.094 0.150 0.000 1.037 271 V CA -0.821 61.548 62.300 0.116 0.000 0.900 271 V CB 1.236 33.128 31.823 0.115 0.000 0.983 271 V HN 0.705 nan 8.190 nan 0.000 0.459 272 V N 6.544 126.552 119.914 0.156 0.000 2.465 272 V HA 0.416 4.537 4.120 0.001 0.000 0.279 272 V C -0.113 176.011 176.094 0.050 0.000 1.045 272 V CA -0.537 61.829 62.300 0.111 0.000 0.938 272 V CB 1.200 33.091 31.823 0.114 0.000 0.986 272 V HN 0.763 nan 8.190 nan 0.000 0.467 273 L N 3.053 124.290 121.223 0.023 0.000 2.329 273 L HA 0.676 5.016 4.340 0.001 0.000 0.279 273 L C 0.141 177.008 176.870 -0.005 0.000 1.014 273 L CA -0.130 54.719 54.840 0.015 0.000 0.814 273 L CB 1.011 43.084 42.059 0.023 0.000 1.257 273 L HN 0.716 nan 8.230 nan 0.000 0.424 289 I N 0.527 121.137 120.570 0.066 0.000 2.892 289 I HA 0.680 4.850 4.170 0.001 0.000 0.287 289 I C 0.338 176.567 176.117 0.186 0.000 1.205 289 I CA -0.763 60.599 61.300 0.104 0.000 1.409 289 I CB 0.039 38.069 38.000 0.050 0.000 1.367 289 I HN 0.338 nan 8.210 nan 0.000 0.597 290 F N 6.265 126.260 119.950 0.075 0.000 2.411 290 F HA 0.623 5.151 4.527 0.001 0.000 0.355 290 F C 0.104 175.979 175.800 0.125 0.000 1.117 290 F CA -1.682 56.371 58.000 0.089 0.000 1.139 290 F CB 0.341 39.400 39.000 0.098 0.000 1.120 290 F HN 0.661 nan 8.300 nan 0.000 0.493 291 C N 6.781 125.959 119.300 -0.204 0.000 2.454 291 C HA 0.821 5.282 4.460 0.001 0.000 0.336 291 C C -0.301 174.443 174.990 -0.411 0.000 1.189 291 C CA -1.030 57.820 59.018 -0.280 0.000 1.877 291 C CB 1.059 28.771 27.740 -0.046 0.000 2.348 291 C HN 0.839 nan 8.230 nan 0.000 0.508 292 L N 1.587 122.622 121.223 -0.313 0.000 2.434 292 L HA 0.582 4.922 4.340 0.001 0.000 0.260 292 L C 0.329 177.134 176.870 -0.108 0.000 0.983 292 L CA -0.205 54.486 54.840 -0.248 0.000 0.820 292 L CB 2.537 44.335 42.059 -0.436 0.000 1.361 292 L HN 0.826 nan 8.230 nan 0.000 0.410 293 T N -2.270 112.242 114.554 -0.071 0.000 2.874 293 T HA 0.454 4.804 4.350 0.001 0.000 0.281 293 T C 1.313 175.993 174.700 -0.033 0.000 0.994 293 T CA -0.693 61.385 62.100 -0.036 0.000 1.015 293 T CB 1.119 69.973 68.868 -0.023 0.000 1.028 293 T HN 0.457 nan 8.240 nan 0.000 0.523 294 I N 0.362 120.924 120.570 -0.014 0.000 2.286 294 I HA -0.158 4.012 4.170 0.001 0.000 0.248 294 I C 2.568 178.703 176.117 0.030 0.000 1.115 294 I CA 1.349 62.654 61.300 0.009 0.000 1.392 294 I CB -0.597 37.398 38.000 -0.009 0.000 1.065 294 I HN 0.691 nan 8.210 nan 0.000 0.418 295 E N 0.975 121.174 120.200 -0.002 0.000 2.097 295 E HA -0.272 4.079 4.350 0.001 0.000 0.196 295 E C 2.222 178.851 176.600 0.048 0.000 1.000 295 E CA 1.407 57.812 56.400 0.008 0.000 0.804 295 E CB -0.199 29.489 29.700 -0.020 0.000 0.740 295 E HN 0.517 nan 8.360 nan 0.000 0.454 296 Q N -0.254 119.552 119.800 0.009 0.000 2.123 296 Q HA -0.023 4.318 4.340 0.001 0.000 0.199 296 Q C 2.224 178.209 176.000 -0.025 0.000 0.966 296 Q CA 0.642 56.439 55.803 -0.009 0.000 0.845 296 Q CB -0.021 28.695 28.738 -0.036 0.000 0.907 296 Q HN 0.294 nan 8.270 nan 0.000 0.439 297 L N -0.085 121.118 121.223 -0.033 0.000 2.093 297 L HA -0.161 4.180 4.340 0.001 0.000 0.208 297 L C 2.103 178.987 176.870 0.024 0.000 1.085 297 L CA 0.995 55.797 54.840 -0.063 0.000 0.755 297 L CB -0.323 41.703 42.059 -0.055 0.000 0.904 297 L HN 0.587 nan 8.230 nan 0.000 0.435 298 W N 1.315 122.554 121.300 -0.101 0.000 2.358 298 W HA -0.230 4.430 4.660 0.000 0.000 0.303 298 W C 2.232 178.689 176.519 -0.103 0.000 1.208 298 W CA 1.320 58.606 57.345 -0.098 0.000 1.274 298 W CB -0.005 29.389 29.460 -0.111 0.000 1.138 298 W HN 0.130 nan 8.180 nan 0.000 0.515 299 K N 0.132 120.558 120.400 0.043 0.000 2.103 299 K HA -0.205 4.116 4.320 0.001 0.000 0.207 299 K C 1.775 178.299 176.600 -0.128 0.000 1.048 299 K CA 1.969 58.226 56.287 -0.051 0.000 0.930 299 K CB -0.468 32.028 32.500 -0.006 0.000 0.716 299 K HN 0.277 nan 8.250 nan 0.000 0.444 300 I N 0.237 120.732 120.570 -0.125 0.000 2.500 300 I HA -0.165 4.006 4.170 0.001 0.000 0.252 300 I C 2.182 178.188 176.117 -0.185 0.000 1.142 300 I CA 0.663 61.879 61.300 -0.140 0.000 1.451 300 I CB -0.089 37.826 38.000 -0.142 0.000 1.093 300 I HN 0.016 nan 8.210 nan 0.000 0.430 301 I N 0.653 121.079 120.570 -0.241 0.000 2.614 301 I HA -0.229 3.941 4.170 0.001 0.000 0.258 301 I C 2.175 178.073 176.117 -0.364 0.000 1.189 301 I CA 1.388 62.515 61.300 -0.287 0.000 1.462 301 I CB 0.099 37.919 38.000 -0.300 0.000 1.092 301 I HN 0.131 nan 8.210 nan 0.000 0.442 302 I N -0.224 120.086 120.570 -0.433 0.000 2.405 302 I HA -0.126 4.044 4.170 0.001 0.000 0.236 302 I C 2.793 178.789 176.117 -0.202 0.000 1.071 302 I CA 1.053 62.137 61.300 -0.359 0.000 1.398 302 I CB -1.050 36.709 38.000 -0.401 0.000 1.162 302 I HN 0.199 nan 8.210 nan 0.000 0.432 303 E N 1.458 121.557 120.200 -0.169 0.000 2.090 303 E HA -0.309 4.042 4.350 0.001 0.000 0.242 303 E C 1.731 178.283 176.600 -0.080 0.000 0.988 303 E CA 2.352 58.688 56.400 -0.106 0.000 0.921 303 E CB -1.503 28.144 29.700 -0.087 0.000 0.848 303 E HN 0.490 nan 8.360 nan 0.000 0.553 304 R N -0.483 119.976 120.500 -0.068 0.000 2.652 304 R HA 0.545 4.885 4.340 0.001 0.000 0.272 304 R C 1.782 178.057 176.300 -0.041 0.000 1.162 304 R CA 1.385 57.457 56.100 -0.046 0.000 1.199 304 R CB -1.392 28.888 30.300 -0.034 0.000 1.166 304 R HN 1.158 nan 8.270 nan 0.000 0.597 305 N N -0.179 118.506 118.700 -0.026 0.000 2.174 305 N HA 0.241 4.981 4.740 0.001 0.000 0.191 305 N C 1.918 177.420 175.510 -0.014 0.000 1.059 305 N CA 1.918 54.956 53.050 -0.020 0.000 0.889 305 N CB -0.997 37.482 38.487 -0.013 0.000 1.069 305 N HN 1.288 nan 8.380 nan 0.000 0.461 306 S N -0.862 114.836 115.700 -0.004 0.000 2.423 306 S HA 0.510 4.980 4.470 0.001 0.000 0.244 306 S C 2.077 176.686 174.600 0.016 0.000 1.267 306 S CA 1.384 59.587 58.200 0.005 0.000 0.988 306 S CB -0.485 62.720 63.200 0.009 0.000 0.978 306 S HN 1.117 nan 8.310 nan 0.000 0.506 307 R N -0.970 119.547 120.500 0.028 0.000 2.265 307 R HA 0.542 4.882 4.340 0.001 0.000 0.194 307 R C 1.536 177.877 176.300 0.068 0.000 0.931 307 R CA 1.426 57.558 56.100 0.052 0.000 1.032 307 R CB -1.550 28.779 30.300 0.049 0.000 0.980 307 R HN 0.971 nan 8.270 nan 0.000 0.497 308 E N -0.323 119.904 120.200 0.046 0.000 2.496 308 E HA 0.654 5.005 4.350 0.001 0.000 0.200 308 E C 1.229 177.853 176.600 0.039 0.000 1.016 308 E CA 0.640 57.069 56.400 0.047 0.000 0.962 308 E CB -0.390 29.328 29.700 0.030 0.000 1.071 308 E HN 0.863 nan 8.360 nan 0.000 0.457 309 L N -1.640 119.604 121.223 0.034 0.000 2.603 309 L HA 0.622 4.962 4.340 0.001 0.000 0.189 309 L C 2.710 179.584 176.870 0.007 0.000 1.082 309 L CA 0.913 55.763 54.840 0.017 0.000 0.921 309 L CB -0.761 41.300 42.059 0.004 0.000 1.694 309 L HN 0.668 nan 8.230 nan 0.000 0.491 310 I N -0.106 120.463 120.570 -0.001 0.000 2.830 310 I HA 0.510 4.680 4.170 0.001 0.000 0.263 310 I C 2.178 178.280 176.117 -0.025 0.000 1.230 310 I CA 2.266 63.550 61.300 -0.027 0.000 1.480 310 I CB -1.331 36.644 38.000 -0.043 0.000 1.095 310 I HN 0.912 nan 8.210 nan 0.000 0.455 311 S N -0.315 115.407 115.700 0.037 0.000 2.602 311 S HA 0.524 4.994 4.470 0.001 0.000 0.240 311 S C 1.826 176.527 174.600 0.168 0.000 0.992 311 S CA 0.608 58.863 58.200 0.092 0.000 0.971 311 S CB -0.341 63.027 63.200 0.281 0.000 0.855 311 S HN 0.838 nan 8.310 nan 0.000 0.481 312 K N 0.010 120.461 120.400 0.086 0.000 2.335 312 K HA 0.547 4.867 4.320 0.001 0.000 0.195 312 K C 1.831 178.456 176.600 0.041 0.000 1.058 312 K CA 1.197 57.533 56.287 0.082 0.000 0.988 312 K CB -1.107 31.424 32.500 0.052 0.000 0.880 312 K HN 0.554 nan 8.250 nan 0.000 0.513 313 E N 0.384 120.586 120.200 0.005 0.000 2.152 313 E HA 0.191 4.542 4.350 0.001 0.000 0.192 313 E C 2.294 178.875 176.600 -0.032 0.000 0.983 313 E CA 1.430 57.818 56.400 -0.020 0.000 0.818 313 E CB -1.092 28.585 29.700 -0.038 0.000 0.758 313 E HN 0.905 nan 8.360 nan 0.000 0.467 314 I N 0.832 121.369 120.570 -0.054 0.000 2.546 314 I HA 0.316 4.487 4.170 0.001 0.000 0.255 314 I C 2.502 178.642 176.117 0.037 0.000 1.163 314 I CA 2.211 63.453 61.300 -0.096 0.000 1.457 314 I CB -1.380 36.434 38.000 -0.310 0.000 1.092 314 I HN 0.619 nan 8.210 nan 0.000 0.434 315 E N 0.663 120.937 120.200 0.125 0.000 2.442 315 E HA 0.161 4.511 4.350 0.001 0.000 0.195 315 E C 2.317 178.965 176.600 0.079 0.000 1.030 315 E CA 1.096 57.619 56.400 0.205 0.000 0.869 315 E CB -0.881 28.977 29.700 0.264 0.000 0.857 315 E HN 0.908 nan 8.360 nan 0.000 0.505 316 R N -0.274 120.239 120.500 0.021 0.000 2.112 316 R HA 0.496 4.837 4.340 0.001 0.000 0.216 316 R C 2.719 178.960 176.300 -0.099 0.000 1.080 316 R CA 1.334 57.417 56.100 -0.028 0.000 0.996 316 R CB -1.494 28.791 30.300 -0.027 0.000 0.902 316 R HN 0.960 nan 8.270 nan 0.000 0.449 317 L N 0.382 121.527 121.223 -0.130 0.000 2.376 317 L HA 0.329 4.669 4.340 0.001 0.000 0.219 317 L C 2.741 179.154 176.870 -0.762 0.000 1.133 317 L CA 2.362 57.009 54.840 -0.321 0.000 0.816 317 L CB -1.714 40.263 42.059 -0.136 0.000 0.933 317 L HN 0.698 nan 8.230 nan 0.000 0.449 318 K N -1.725 118.480 120.400 -0.325 0.000 2.067 318 K HA 0.077 4.398 4.320 0.001 0.000 0.203 318 K C 2.370 178.873 176.600 -0.162 0.000 1.048 318 K CA 1.797 57.953 56.287 -0.219 0.000 0.954 318 K CB -1.624 30.989 32.500 0.187 0.000 0.737 318 K HN 1.165 nan 8.250 nan 0.000 0.444 319 Y N 0.638 120.885 120.300 -0.087 0.000 2.181 319 Y HA 0.437 4.987 4.550 0.001 0.000 0.288 319 Y C 2.194 178.040 175.900 -0.090 0.000 1.146 319 Y CA 0.669 58.735 58.100 -0.056 0.000 1.164 319 Y CB -1.140 37.305 38.460 -0.025 0.000 0.982 319 Y HN 0.617 nan 8.280 nan 0.000 0.515 320 A N 0.000 122.740 122.820 -0.134 0.000 2.254 320 A HA 0.000 4.320 4.320 0.001 0.000 0.244 320 A CA 0.000 51.959 52.037 -0.129 0.000 0.836 320 A CB 0.000 18.922 19.000 -0.130 0.000 0.831 320 A HN 0.000 nan 8.150 nan 0.000 0.486