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 1tar_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSWWSHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLNC DATA SEQUENCE VRKAEAMIAA KKXMDKEYLP IAGLADFTRA SAELALGENS EAFKSGRYVT DATA SEQUENCE VQGISGTGSL RVGANFLQRF FKFSXXRDXX VYLPKPSWGN HTPIFRDAGL DATA SEQUENCE XQLQAYRYYD PKTCSLDFTG AMEDISKIPE KSIILLHACA HNPTGVDPRQ DATA SEQUENCE EQWKELASVV KKRNLLAYFD MAYQGFASGD INRDAWALRH FIEQGIDVVL DATA SEQUENCE SQSYAKNMGL YGERAGAFTV ICRDAEEAKR VESQLKILIR PMYSNPPMNG DATA SEQUENCE ARIASLILNT PELRKEWLVE VKGMADRIIS MRTQLVSNLK KEGSSHNWQH DATA SEQUENCE ITDQIGMFCF TGLKPEQVER LTKEFSIYMT KDGRISVAGV ASSNVGYLAH DATA SEQUENCE AIHQXVTK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.261 174.600 -0.564 0.000 1.055 3 S CA 0.000 57.881 58.200 -0.532 0.000 1.107 3 S CB 0.000 62.633 63.200 -0.945 0.000 0.593 4 S N 0.596 115.948 115.700 -0.580 0.000 4.183 4 S HA 0.266 4.888 4.470 0.254 0.000 0.195 4 S C 0.297 174.591 174.600 -0.509 0.000 1.421 4 S CA -0.495 57.473 58.200 -0.387 0.000 0.920 4 S CB -1.465 61.588 63.200 -0.245 0.000 1.525 4 S HN 0.634 nan 8.310 nan 0.000 0.447 5 W N 0.571 121.606 121.300 -0.441 0.000 2.494 5 W HA 0.250 5.062 4.660 0.254 0.000 0.286 5 W C 0.841 176.790 176.519 -0.949 0.000 1.218 5 W CA -0.580 56.217 57.345 -0.913 0.000 1.313 5 W CB -0.048 28.380 29.460 -1.721 0.000 1.105 5 W HN 0.676 nan 8.180 nan 0.000 0.561 6 W N 0.395 121.909 121.300 0.357 0.000 3.102 6 W HA 0.153 4.965 4.660 0.255 0.000 0.401 6 W C 2.153 178.792 176.519 0.199 0.000 1.070 6 W CA 0.300 57.793 57.345 0.247 0.000 1.921 6 W CB -0.739 28.802 29.460 0.136 0.000 1.118 6 W HN -0.226 nan 8.180 nan 0.000 0.647 7 S N 0.173 116.068 115.700 0.325 0.000 2.400 7 S HA -0.323 4.299 4.470 0.254 0.000 0.232 7 S C 1.404 176.155 174.600 0.252 0.000 1.025 7 S CA 1.838 60.175 58.200 0.227 0.000 0.993 7 S CB -1.065 62.198 63.200 0.105 0.000 0.808 7 S HN 0.694 nan 8.310 nan 0.000 0.478 8 H N -0.246 118.884 119.070 0.100 0.000 2.547 8 H HA 0.506 5.214 4.556 0.254 0.000 0.266 8 H C -0.011 175.384 175.328 0.113 0.000 0.988 8 H CA -0.134 55.968 56.048 0.090 0.000 1.147 8 H CB -0.288 29.519 29.762 0.075 0.000 1.365 8 H HN 0.215 nan 8.280 nan 0.000 0.589 9 V N 2.537 122.333 119.914 -0.196 0.000 2.439 9 V HA 0.018 4.290 4.120 0.254 0.000 0.271 9 V C 0.323 176.398 176.094 -0.031 0.000 1.040 9 V CA -0.117 62.093 62.300 -0.151 0.000 1.002 9 V CB 0.701 32.470 31.823 -0.090 0.000 1.000 9 V HN 0.466 nan 8.190 nan 0.000 0.477 10 E N 3.103 123.288 120.200 -0.025 0.000 2.318 10 E HA 0.377 4.879 4.350 0.254 0.000 0.265 10 E C -0.135 176.459 176.600 -0.011 0.000 1.069 10 E CA -0.899 55.499 56.400 -0.003 0.000 0.893 10 E CB 1.243 30.946 29.700 0.005 0.000 1.076 10 E HN 0.623 nan 8.360 nan 0.000 0.414 11 M N 1.652 121.250 119.600 -0.003 0.000 2.217 11 M HA 0.189 4.821 4.480 0.254 0.000 0.352 11 M C 0.010 176.304 176.300 -0.010 0.000 1.376 11 M CA 0.213 55.508 55.300 -0.008 0.000 1.107 11 M CB 0.645 33.244 32.600 -0.001 0.000 1.723 11 M HN 0.450 nan 8.290 nan 0.000 0.461 12 G N 5.584 114.373 108.800 -0.017 0.000 2.503 12 G HA2 0.518 4.631 3.960 0.254 0.000 0.257 12 G HA3 0.518 4.631 3.960 0.254 0.000 0.257 12 G C -2.403 172.489 174.900 -0.013 0.000 1.214 12 G CA -1.150 43.939 45.100 -0.018 0.000 0.839 12 G HN 0.670 nan 8.290 nan 0.000 0.559 13 P HA 0.198 nan 4.420 nan 0.000 0.270 13 P C -2.186 175.108 177.300 -0.010 0.000 1.221 13 P CA -0.752 62.343 63.100 -0.009 0.000 0.788 13 P CB -0.169 31.525 31.700 -0.010 0.000 0.904 14 P HA 0.274 nan 4.420 nan 0.000 0.278 14 P C -0.925 176.373 177.300 -0.005 0.000 1.266 14 P CA -0.189 62.910 63.100 -0.003 0.000 0.807 14 P CB 0.490 32.193 31.700 0.005 0.000 1.094 15 D N 0.112 120.510 120.400 -0.003 0.000 2.198 15 D HA 0.227 5.019 4.640 0.254 0.000 0.245 15 D C -1.589 174.717 176.300 0.010 0.000 1.079 15 D CA -2.265 51.733 54.000 -0.003 0.000 0.854 15 D CB 0.936 41.734 40.800 -0.004 0.000 1.148 15 D HN 0.046 nan 8.370 nan 0.000 0.456 16 P HA -0.049 nan 4.420 nan 0.000 0.215 16 P C 1.716 179.039 177.300 0.038 0.000 1.157 16 P CA 0.695 63.811 63.100 0.026 0.000 0.859 16 P CB 0.352 32.065 31.700 0.022 0.000 0.786 17 I N -0.420 120.171 120.570 0.034 0.000 2.127 17 I HA -0.239 4.083 4.170 0.254 0.000 0.241 17 I C 2.559 178.704 176.117 0.045 0.000 1.075 17 I CA 1.444 62.772 61.300 0.046 0.000 1.334 17 I CB -1.041 36.986 38.000 0.044 0.000 1.040 17 I HN -0.073 nan 8.210 nan 0.000 0.405 18 L N 1.139 122.382 121.223 0.033 0.000 2.081 18 L HA -0.168 4.324 4.340 0.254 0.000 0.212 18 L C 2.450 179.341 176.870 0.035 0.000 1.080 18 L CA 1.974 56.832 54.840 0.029 0.000 0.754 18 L CB -0.709 41.361 42.059 0.019 0.000 0.893 18 L HN 0.252 nan 8.230 nan 0.000 0.433 19 G N -0.528 108.296 108.800 0.039 0.000 2.480 19 G HA2 -0.271 3.841 3.960 0.254 0.000 0.216 19 G HA3 -0.271 3.841 3.960 0.254 0.000 0.216 19 G C 1.483 176.425 174.900 0.069 0.000 1.200 19 G CA 1.156 46.285 45.100 0.048 0.000 0.782 19 G HN 0.310 nan 8.290 nan 0.000 0.554 20 V N 0.989 120.956 119.914 0.088 0.000 2.317 20 V HA -0.250 4.023 4.120 0.254 0.000 0.251 20 V C 3.142 179.293 176.094 0.095 0.000 1.065 20 V CA 2.584 64.964 62.300 0.134 0.000 1.049 20 V CB -0.967 30.935 31.823 0.132 0.000 0.651 20 V HN 0.614 nan 8.190 nan 0.000 0.450 21 T N -1.000 113.590 114.554 0.061 0.000 2.857 21 T HA -0.180 4.323 4.350 0.254 0.000 0.266 21 T C 1.754 176.491 174.700 0.063 0.000 1.048 21 T CA 1.738 63.872 62.100 0.057 0.000 1.139 21 T CB -0.199 68.687 68.868 0.030 0.000 0.874 21 T HN 0.654 nan 8.240 nan 0.000 0.455 22 E N 0.803 121.020 120.200 0.028 0.000 2.051 22 E HA -0.032 4.471 4.350 0.254 0.000 0.192 22 E C 2.652 179.221 176.600 -0.052 0.000 0.991 22 E CA 1.055 57.456 56.400 0.002 0.000 0.799 22 E CB -0.360 29.344 29.700 0.008 0.000 0.748 22 E HN 0.653 nan 8.360 nan 0.000 0.449 23 A N 1.350 124.139 122.820 -0.052 0.000 1.908 23 A HA -0.214 4.258 4.320 0.254 0.000 0.218 23 A C 2.005 179.290 177.584 -0.499 0.000 1.181 23 A CA 1.360 53.323 52.037 -0.123 0.000 0.627 23 A CB -0.852 18.190 19.000 0.069 0.000 0.818 23 A HN 0.381 nan 8.150 nan 0.000 0.445 24 F N 0.869 120.349 119.950 -0.783 0.000 2.161 24 F HA -0.185 4.496 4.527 0.257 0.000 0.300 24 F C 2.001 177.542 175.800 -0.432 0.000 1.089 24 F CA 2.187 59.609 58.000 -0.964 0.000 1.282 24 F CB -0.217 38.470 39.000 -0.522 0.000 1.010 24 F HN 0.147 nan 8.300 nan 0.000 0.485 25 K N 0.449 120.675 120.400 -0.291 0.000 2.009 25 K HA -0.178 4.295 4.320 0.254 0.000 0.210 25 K C 2.188 178.623 176.600 -0.275 0.000 1.049 25 K CA 2.069 58.193 56.287 -0.272 0.000 0.929 25 K CB -0.299 32.152 32.500 -0.082 0.000 0.714 25 K HN 0.263 nan 8.250 nan 0.000 0.440 26 R N 1.383 121.764 120.500 -0.197 0.000 2.088 26 R HA -0.112 4.381 4.340 0.254 0.000 0.232 26 R C 0.706 176.914 176.300 -0.154 0.000 1.136 26 R CA 0.904 56.921 56.100 -0.137 0.000 0.926 26 R CB -1.197 29.052 30.300 -0.085 0.000 0.837 26 R HN 0.368 nan 8.270 nan 0.000 0.429 27 D N 1.497 121.798 120.400 -0.165 0.000 3.277 27 D HA -0.131 4.662 4.640 0.254 0.000 0.203 27 D C 0.502 176.730 176.300 -0.121 0.000 1.057 27 D CA 1.179 55.121 54.000 -0.096 0.000 0.751 27 D CB 0.626 41.396 40.800 -0.050 0.000 1.155 27 D HN 0.401 nan 8.370 nan 0.000 0.536 28 T N 0.588 115.109 114.554 -0.054 0.000 3.105 28 T HA 0.034 4.537 4.350 0.254 0.000 0.253 28 T C 0.707 175.386 174.700 -0.036 0.000 1.047 28 T CA -0.736 61.330 62.100 -0.056 0.000 0.944 28 T CB 0.100 68.946 68.868 -0.036 0.000 1.016 28 T HN 0.235 nan 8.240 nan 0.000 0.544 29 N N 2.407 121.100 118.700 -0.012 0.000 2.458 29 N HA 0.114 5.007 4.740 0.254 0.000 0.270 29 N C 1.146 176.649 175.510 -0.011 0.000 1.102 29 N CA 0.104 53.163 53.050 0.014 0.000 0.967 29 N CB 1.568 40.099 38.487 0.073 0.000 1.078 29 N HN 0.364 nan 8.380 nan 0.000 0.471 30 S N 2.840 118.528 115.700 -0.020 0.000 2.607 30 S HA 0.077 4.699 4.470 0.254 0.000 0.224 30 S C 1.059 175.641 174.600 -0.030 0.000 0.969 30 S CA 0.448 58.629 58.200 -0.032 0.000 0.927 30 S CB 0.121 63.301 63.200 -0.034 0.000 0.772 30 S HN 0.556 nan 8.310 nan 0.000 0.533 31 K N 1.635 122.023 120.400 -0.020 0.000 2.374 31 K HA 0.101 4.573 4.320 0.254 0.000 0.196 31 K C 0.440 177.078 176.600 0.063 0.000 1.023 31 K CA -0.081 56.153 56.287 -0.088 0.000 1.103 31 K CB 0.235 32.635 32.500 -0.167 0.000 0.848 31 K HN 0.614 nan 8.250 nan 0.000 0.528 32 K N 1.237 121.731 120.400 0.158 0.000 2.448 32 K HA 0.067 4.539 4.320 0.254 0.000 0.278 32 K C -0.442 176.461 176.600 0.505 0.000 1.009 32 K CA 0.440 56.932 56.287 0.341 0.000 0.995 32 K CB 0.517 33.171 32.500 0.257 0.000 0.917 32 K HN -0.127 nan 8.250 nan 0.000 0.481 33 M N 2.566 122.513 119.600 0.577 0.000 2.393 33 M HA 0.172 4.804 4.480 0.254 0.000 0.316 33 M C -0.735 175.695 176.300 0.217 0.000 1.087 33 M CA -0.949 54.583 55.300 0.386 0.000 0.937 33 M CB 1.997 34.744 32.600 0.245 0.000 1.668 33 M HN 0.613 nan 8.290 nan 0.000 0.438 34 N N 3.286 121.776 118.700 -0.349 0.000 2.589 34 N HA 0.337 5.229 4.740 0.254 0.000 0.232 34 N C -0.651 174.716 175.510 -0.238 0.000 1.015 34 N CA -0.168 52.498 53.050 -0.640 0.000 0.931 34 N CB 0.398 37.958 38.487 -1.545 0.000 1.150 34 N HN 0.759 nan 8.380 nan 0.000 0.512 35 L N 1.812 123.005 121.223 -0.051 0.000 2.688 35 L HA 0.332 4.824 4.340 0.254 0.000 0.234 35 L C 1.644 178.538 176.870 0.041 0.000 1.192 35 L CA -0.115 54.724 54.840 -0.002 0.000 0.984 35 L CB 0.268 42.346 42.059 0.032 0.000 1.232 35 L HN 0.551 nan 8.230 nan 0.000 0.465 36 G N -0.739 108.065 108.800 0.007 0.000 2.833 36 G HA2 -0.023 4.090 3.960 0.254 0.000 0.210 36 G HA3 -0.023 4.090 3.960 0.254 0.000 0.210 36 G C 0.620 175.562 174.900 0.070 0.000 1.139 36 G CA -0.058 45.079 45.100 0.061 0.000 0.771 36 G HN 0.078 nan 8.290 nan 0.000 0.535 37 V N 2.089 121.998 119.914 -0.009 0.000 2.583 37 V HA 0.347 4.619 4.120 0.254 0.000 0.302 37 V C 1.427 177.571 176.094 0.083 0.000 1.033 37 V CA 1.057 63.350 62.300 -0.011 0.000 1.194 37 V CB 0.938 32.706 31.823 -0.091 0.000 0.879 37 V HN 0.155 nan 8.190 nan 0.000 0.482 38 G N 5.154 114.025 108.800 0.117 0.000 3.448 38 G HA2 0.601 4.713 3.960 0.254 0.000 0.261 38 G HA3 0.601 4.713 3.960 0.254 0.000 0.261 38 G C 0.156 175.134 174.900 0.131 0.000 1.173 38 G CA 0.487 45.733 45.100 0.242 0.000 0.835 38 G HN 1.238 nan 8.290 nan 0.000 0.534 39 A N -0.487 122.331 122.820 -0.003 0.000 2.515 39 A HA 0.665 5.137 4.320 0.254 0.000 0.296 39 A C -1.255 176.369 177.584 0.066 0.000 1.094 39 A CA -0.873 51.106 52.037 -0.097 0.000 0.718 39 A CB 1.351 20.024 19.000 -0.545 0.000 1.307 39 A HN 0.217 nan 8.150 nan 0.000 0.408 40 Y N 1.424 121.816 120.300 0.153 0.000 2.457 40 Y HA 0.501 5.204 4.550 0.255 0.000 0.341 40 Y C 0.291 176.273 175.900 0.137 0.000 1.240 40 Y CA 0.647 58.885 58.100 0.229 0.000 1.437 40 Y CB 0.551 39.282 38.460 0.452 0.000 1.328 40 Y HN 0.600 nan 8.280 nan 0.000 0.588 41 R N 3.708 123.811 120.500 -0.662 0.000 2.673 41 R HA 0.207 4.699 4.340 0.254 0.000 0.281 41 R C -0.932 174.866 176.300 -0.836 0.000 0.991 41 R CA -0.895 54.914 56.100 -0.484 0.000 0.896 41 R CB 1.324 31.462 30.300 -0.270 0.000 1.201 41 R HN 0.877 nan 8.270 nan 0.000 0.457 42 D N -0.343 119.838 120.400 -0.365 0.000 2.440 42 D HA -0.012 4.780 4.640 0.254 0.000 0.269 42 D C 0.496 176.668 176.300 -0.213 0.000 1.249 42 D CA -0.341 53.492 54.000 -0.278 0.000 1.055 42 D CB 0.414 41.146 40.800 -0.114 0.000 1.104 42 D HN 0.431 nan 8.370 nan 0.000 0.561 43 D N -1.954 118.364 120.400 -0.137 0.000 2.309 43 D HA -0.094 4.698 4.640 0.254 0.000 0.212 43 D C 0.549 176.809 176.300 -0.067 0.000 0.968 43 D CA 0.904 54.847 54.000 -0.095 0.000 0.882 43 D CB -0.211 40.547 40.800 -0.069 0.000 0.918 43 D HN 0.404 nan 8.370 nan 0.000 0.503 44 N N -1.259 117.409 118.700 -0.054 0.000 2.235 44 N HA 0.217 5.110 4.740 0.254 0.000 0.209 44 N C 0.593 176.088 175.510 -0.025 0.000 1.122 44 N CA 0.265 53.299 53.050 -0.027 0.000 0.845 44 N CB 1.086 39.570 38.487 -0.006 0.000 1.004 44 N HN 0.100 nan 8.380 nan 0.000 0.499 45 G N 1.180 109.947 108.800 -0.054 0.000 2.198 45 G HA2 -0.313 3.799 3.960 0.254 0.000 0.260 45 G HA3 -0.313 3.799 3.960 0.254 0.000 0.260 45 G C -0.161 174.721 174.900 -0.029 0.000 1.025 45 G CA 0.348 45.416 45.100 -0.052 0.000 0.769 45 G HN 0.282 nan 8.290 nan 0.000 0.507 46 K N 0.171 120.561 120.400 -0.015 0.000 2.267 46 K HA 0.539 5.011 4.320 0.254 0.000 0.246 46 K C -2.561 174.080 176.600 0.068 0.000 0.954 46 K CA -2.382 53.922 56.287 0.028 0.000 0.824 46 K CB 2.103 34.634 32.500 0.052 0.000 1.167 46 K HN -0.087 nan 8.250 nan 0.000 0.431 47 P HA -0.110 nan 4.420 nan 0.000 0.267 47 P C -1.408 176.051 177.300 0.266 0.000 1.200 47 P CA 0.217 63.401 63.100 0.140 0.000 0.772 47 P CB 0.209 31.962 31.700 0.088 0.000 0.855 48 Y N 3.061 123.487 120.300 0.211 0.000 2.326 48 Y HA 0.427 5.127 4.550 0.251 0.000 0.331 48 Y C -1.169 174.862 175.900 0.218 0.000 0.962 48 Y CA -1.108 57.133 58.100 0.233 0.000 1.167 48 Y CB 1.081 39.762 38.460 0.368 0.000 1.148 48 Y HN 0.033 nan 8.280 nan 0.000 0.463 49 V N 8.000 127.776 119.914 -0.230 0.000 2.364 49 V HA 0.205 4.478 4.120 0.254 0.000 0.272 49 V C -0.068 175.680 176.094 -0.576 0.000 1.036 49 V CA -0.774 61.359 62.300 -0.279 0.000 0.880 49 V CB 0.494 32.260 31.823 -0.096 0.000 0.991 49 V HN 0.625 nan 8.190 nan 0.000 0.460 50 L N 4.975 125.859 121.223 -0.566 0.000 2.506 50 L HA 0.087 4.579 4.340 0.254 0.000 0.281 50 L C 1.778 178.554 176.870 -0.157 0.000 1.228 50 L CA 0.700 55.291 54.840 -0.414 0.000 0.850 50 L CB -0.006 41.985 42.059 -0.113 0.000 1.110 50 L HN 0.535 nan 8.230 nan 0.000 0.496 51 N N 0.967 119.643 118.700 -0.039 0.000 2.244 51 N HA -0.138 4.755 4.740 0.254 0.000 0.183 51 N C 1.702 177.224 175.510 0.019 0.000 1.016 51 N CA 1.611 54.669 53.050 0.013 0.000 0.866 51 N CB -0.320 38.205 38.487 0.063 0.000 0.980 51 N HN 0.917 nan 8.380 nan 0.000 0.430 52 C N -0.741 118.584 119.300 0.043 0.000 2.446 52 C HA 0.150 4.763 4.460 0.254 0.000 0.279 52 C C 2.670 177.658 174.990 -0.004 0.000 1.366 52 C CA -0.275 58.769 59.018 0.042 0.000 1.763 52 C CB -1.204 26.597 27.740 0.102 0.000 1.929 52 C HN 0.057 nan 8.230 nan 0.000 0.509 53 V N 1.477 121.376 119.914 -0.024 0.000 2.323 53 V HA -0.117 4.156 4.120 0.254 0.000 0.244 53 V C 3.116 179.181 176.094 -0.047 0.000 1.041 53 V CA 1.826 64.093 62.300 -0.055 0.000 1.025 53 V CB -0.657 31.124 31.823 -0.070 0.000 0.656 53 V HN 0.461 nan 8.190 nan 0.000 0.451 54 R N 0.267 120.744 120.500 -0.039 0.000 2.081 54 R HA -0.150 4.342 4.340 0.254 0.000 0.235 54 R C 2.320 178.607 176.300 -0.020 0.000 1.131 54 R CA 1.339 57.422 56.100 -0.028 0.000 0.960 54 R CB -0.443 29.846 30.300 -0.019 0.000 0.856 54 R HN 0.519 nan 8.270 nan 0.000 0.436 55 K N 0.292 120.684 120.400 -0.013 0.000 2.002 55 K HA -0.074 4.398 4.320 0.254 0.000 0.209 55 K C 2.194 178.783 176.600 -0.020 0.000 1.048 55 K CA 1.415 57.696 56.287 -0.009 0.000 0.930 55 K CB -0.209 32.291 32.500 0.002 0.000 0.714 55 K HN 0.113 nan 8.250 nan 0.000 0.438 56 A N 1.644 124.445 122.820 -0.031 0.000 1.908 56 A HA -0.245 4.227 4.320 0.254 0.000 0.218 56 A C 1.968 179.524 177.584 -0.046 0.000 1.181 56 A CA 1.666 53.676 52.037 -0.045 0.000 0.627 56 A CB -0.460 18.499 19.000 -0.069 0.000 0.818 56 A HN 0.328 nan 8.150 nan 0.000 0.445 57 E N -0.547 119.626 120.200 -0.045 0.000 2.031 57 E HA -0.149 4.353 4.350 0.254 0.000 0.193 57 E C 2.319 178.901 176.600 -0.032 0.000 0.994 57 E CA 1.025 57.400 56.400 -0.042 0.000 0.800 57 E CB -0.281 29.395 29.700 -0.039 0.000 0.752 57 E HN 0.613 nan 8.360 nan 0.000 0.447 58 A N 0.543 123.349 122.820 -0.024 0.000 2.019 58 A HA -0.176 4.297 4.320 0.254 0.000 0.219 58 A C 2.045 179.618 177.584 -0.018 0.000 1.164 58 A CA 1.263 53.290 52.037 -0.018 0.000 0.644 58 A CB -0.381 18.612 19.000 -0.011 0.000 0.805 58 A HN 0.184 nan 8.150 nan 0.000 0.449 59 M N -1.063 118.525 119.600 -0.021 0.000 2.236 59 M HA 0.043 4.676 4.480 0.254 0.000 0.266 59 M C 1.948 178.234 176.300 -0.024 0.000 1.070 59 M CA 1.134 56.422 55.300 -0.020 0.000 1.137 59 M CB -0.256 32.331 32.600 -0.021 0.000 1.378 59 M HN 0.382 nan 8.290 nan 0.000 0.426 60 I N -0.080 120.472 120.570 -0.030 0.000 2.252 60 I HA -0.233 4.089 4.170 0.254 0.000 0.245 60 I C 2.660 178.760 176.117 -0.028 0.000 1.102 60 I CA 1.037 62.316 61.300 -0.033 0.000 1.385 60 I CB -0.440 37.534 38.000 -0.044 0.000 1.064 60 I HN 0.239 nan 8.210 nan 0.000 0.414 61 A N 0.960 123.764 122.820 -0.026 0.000 1.851 61 A HA -0.231 4.241 4.320 0.254 0.000 0.216 61 A C 2.529 180.103 177.584 -0.018 0.000 1.195 61 A CA 1.984 54.008 52.037 -0.021 0.000 0.622 61 A CB -1.083 17.906 19.000 -0.019 0.000 0.831 61 A HN 0.423 nan 8.150 nan 0.000 0.444 62 A N -0.635 122.175 122.820 -0.016 0.000 2.148 62 A HA -0.212 4.261 4.320 0.254 0.000 0.222 62 A C 1.978 179.554 177.584 -0.013 0.000 1.161 62 A CA 2.004 54.034 52.037 -0.012 0.000 0.662 62 A CB -0.451 18.543 19.000 -0.011 0.000 0.799 62 A HN 0.611 nan 8.150 nan 0.000 0.466 63 K N -1.130 119.261 120.400 -0.015 0.000 2.379 63 K HA 0.053 4.526 4.320 0.254 0.000 0.194 63 K C -0.156 176.435 176.600 -0.016 0.000 1.031 63 K CA -0.020 56.258 56.287 -0.015 0.000 1.037 63 K CB 0.198 32.688 32.500 -0.017 0.000 0.824 63 K HN 0.205 nan 8.250 nan 0.000 0.516 67 D N 0.671 121.055 120.400 -0.027 0.000 2.478 67 D HA 0.363 5.156 4.640 0.254 0.000 0.269 67 D C -0.145 176.132 176.300 -0.038 0.000 1.232 67 D CA -0.294 53.686 54.000 -0.033 0.000 1.059 67 D CB 0.882 41.662 40.800 -0.032 0.000 1.104 67 D HN 0.588 nan 8.370 nan 0.000 0.566 68 K N -0.917 119.453 120.400 -0.050 0.000 2.478 68 K HA 0.113 4.585 4.320 0.254 0.000 0.205 68 K C -0.412 176.144 176.600 -0.074 0.000 1.033 68 K CA -0.431 55.823 56.287 -0.056 0.000 1.091 68 K CB 0.560 33.023 32.500 -0.061 0.000 0.844 68 K HN 0.351 nan 8.250 nan 0.000 0.507 69 E N 0.816 120.976 120.200 -0.067 0.000 2.467 69 E HA -0.105 4.398 4.350 0.254 0.000 0.264 69 E C -0.169 176.429 176.600 -0.004 0.000 1.020 69 E CA 0.630 56.984 56.400 -0.076 0.000 0.945 69 E CB 0.184 29.861 29.700 -0.038 0.000 0.942 69 E HN 0.024 nan 8.360 nan 0.000 0.449 70 Y N 0.993 121.294 120.300 0.002 0.000 2.712 70 Y HA -0.065 4.637 4.550 0.254 0.000 0.333 70 Y C 1.180 177.086 175.900 0.009 0.000 1.225 70 Y CA 0.301 58.406 58.100 0.008 0.000 1.499 70 Y CB 0.040 38.507 38.460 0.012 0.000 1.288 70 Y HN 0.264 nan 8.280 nan 0.000 0.575 71 L N 5.627 126.965 121.223 0.192 0.000 2.479 71 L HA 0.315 4.808 4.340 0.254 0.000 0.249 71 L C -1.838 175.087 176.870 0.091 0.000 1.178 71 L CA -1.953 52.952 54.840 0.107 0.000 0.811 71 L CB 0.425 42.530 42.059 0.077 0.000 1.187 71 L HN 0.433 nan 8.230 nan 0.000 0.480 72 P HA 0.155 nan 4.420 nan 0.000 0.274 72 P C 0.903 178.226 177.300 0.040 0.000 1.237 72 P CA -0.206 62.921 63.100 0.045 0.000 0.793 72 P CB 0.715 32.440 31.700 0.042 0.000 0.977 73 I N 0.915 121.490 120.570 0.009 0.000 2.113 73 I HA -0.343 3.979 4.170 0.254 0.000 0.242 73 I C 2.071 178.215 176.117 0.044 0.000 1.064 73 I CA 2.325 63.623 61.300 -0.003 0.000 1.320 73 I CB -0.725 37.252 38.000 -0.038 0.000 1.028 73 I HN 0.357 nan 8.210 nan 0.000 0.406 74 A N 0.168 123.019 122.820 0.053 0.000 2.209 74 A HA 0.352 4.824 4.320 0.254 0.000 0.212 74 A C 1.211 178.873 177.584 0.129 0.000 1.158 74 A CA 0.956 53.044 52.037 0.085 0.000 0.742 74 A CB -0.786 18.250 19.000 0.060 0.000 0.790 74 A HN 0.653 nan 8.150 nan 0.000 0.472 75 G N -1.796 107.077 108.800 0.122 0.000 2.549 75 G HA2 0.111 4.223 3.960 0.254 0.000 0.404 75 G HA3 0.111 4.223 3.960 0.254 0.000 0.404 75 G C -0.684 174.295 174.900 0.131 0.000 1.292 75 G CA -0.388 44.799 45.100 0.145 0.000 0.935 75 G HN 0.855 nan 8.290 nan 0.000 0.512 76 L N 1.554 122.867 121.223 0.150 0.000 2.418 76 L HA 0.617 5.110 4.340 0.254 0.000 0.274 76 L C 2.033 179.003 176.870 0.167 0.000 1.135 76 L CA 1.371 56.290 54.840 0.131 0.000 0.870 76 L CB 0.521 42.642 42.059 0.103 0.000 1.154 76 L HN 1.632 nan 8.230 nan 0.000 0.462 77 A N 3.584 126.467 122.820 0.105 0.000 1.908 77 A HA -0.166 4.307 4.320 0.254 0.000 0.218 77 A C 1.735 179.373 177.584 0.089 0.000 1.181 77 A CA 1.689 53.778 52.037 0.087 0.000 0.627 77 A CB -0.468 18.565 19.000 0.056 0.000 0.818 77 A HN 0.825 nan 8.150 nan 0.000 0.445 78 D N -1.386 119.067 120.400 0.087 0.000 2.178 78 D HA -0.118 4.675 4.640 0.254 0.000 0.201 78 D C 1.516 177.869 176.300 0.088 0.000 0.980 78 D CA 1.185 55.230 54.000 0.074 0.000 0.842 78 D CB -0.311 40.523 40.800 0.056 0.000 0.948 78 D HN 0.506 nan 8.370 nan 0.000 0.472 79 F N 1.343 121.273 119.950 -0.033 0.000 2.098 79 F HA -0.158 4.522 4.527 0.255 0.000 0.294 79 F C 2.469 178.256 175.800 -0.021 0.000 1.107 79 F CA 2.035 59.993 58.000 -0.069 0.000 1.234 79 F CB -0.857 38.084 39.000 -0.099 0.000 1.002 79 F HN -0.019 nan 8.300 nan 0.000 0.472 80 T N -0.951 113.539 114.554 -0.108 0.000 2.746 80 T HA -0.222 4.280 4.350 0.254 0.000 0.267 80 T C 2.285 176.927 174.700 -0.097 0.000 1.039 80 T CA 1.456 63.449 62.100 -0.178 0.000 1.142 80 T CB -0.714 68.169 68.868 0.025 0.000 0.866 80 T HN 0.344 nan 8.240 nan 0.000 0.444 81 R N 1.316 121.828 120.500 0.020 0.000 2.073 81 R HA 0.039 4.532 4.340 0.254 0.000 0.234 81 R C 2.844 179.166 176.300 0.035 0.000 1.134 81 R CA 1.445 57.623 56.100 0.130 0.000 0.952 81 R CB -0.863 29.536 30.300 0.165 0.000 0.850 81 R HN 0.512 nan 8.270 nan 0.000 0.433 82 A N 0.196 122.984 122.820 -0.054 0.000 1.940 82 A HA -0.161 4.312 4.320 0.254 0.000 0.219 82 A C 2.222 179.702 177.584 -0.173 0.000 1.176 82 A CA 2.005 53.977 52.037 -0.109 0.000 0.631 82 A CB -0.479 18.458 19.000 -0.106 0.000 0.814 82 A HN 0.411 nan 8.150 nan 0.000 0.446 83 S N -0.339 115.208 115.700 -0.255 0.000 2.368 83 S HA -0.009 4.613 4.470 0.254 0.000 0.224 83 S C 2.313 176.790 174.600 -0.206 0.000 1.029 83 S CA 1.160 59.232 58.200 -0.213 0.000 0.988 83 S CB -0.431 62.561 63.200 -0.346 0.000 0.838 83 S HN 0.808 nan 8.310 nan 0.000 0.462 84 A N 1.345 124.024 122.820 -0.235 0.000 1.898 84 A HA -0.116 4.356 4.320 0.254 0.000 0.216 84 A C 2.029 179.366 177.584 -0.412 0.000 1.181 84 A CA 1.563 53.397 52.037 -0.339 0.000 0.620 84 A CB -0.587 18.087 19.000 -0.543 0.000 0.819 84 A HN 0.583 nan 8.150 nan 0.000 0.442 85 E N -0.414 119.506 120.200 -0.466 0.000 2.058 85 E HA -0.227 4.276 4.350 0.254 0.000 0.194 85 E C 1.924 178.253 176.600 -0.451 0.000 0.997 85 E CA 1.487 57.415 56.400 -0.786 0.000 0.801 85 E CB -0.218 29.024 29.700 -0.764 0.000 0.746 85 E HN 0.476 nan 8.360 nan 0.000 0.450 86 L N 0.497 121.564 121.223 -0.259 0.000 2.083 86 L HA -0.122 4.370 4.340 0.254 0.000 0.209 86 L C 2.150 178.931 176.870 -0.148 0.000 1.083 86 L CA 2.081 56.842 54.840 -0.131 0.000 0.752 86 L CB -0.370 41.681 42.059 -0.013 0.000 0.899 86 L HN 0.190 nan 8.230 nan 0.000 0.433 87 A N -0.629 122.072 122.820 -0.199 0.000 1.843 87 A HA -0.022 4.451 4.320 0.254 0.000 0.213 87 A C 2.125 179.574 177.584 -0.225 0.000 1.202 87 A CA 1.504 53.421 52.037 -0.200 0.000 0.607 87 A CB -0.851 18.025 19.000 -0.207 0.000 0.847 87 A HN 0.418 nan 8.150 nan 0.000 0.445 88 L N -0.907 120.157 121.223 -0.265 0.000 2.141 88 L HA 0.217 4.709 4.340 0.254 0.000 0.209 88 L C 1.247 177.988 176.870 -0.215 0.000 1.094 88 L CA 0.694 55.393 54.840 -0.235 0.000 0.763 88 L CB -0.830 41.104 42.059 -0.208 0.000 0.908 88 L HN 0.668 nan 8.230 nan 0.000 0.437 89 G N -0.045 108.592 108.800 -0.272 0.000 2.784 89 G HA2 -0.142 3.970 3.960 0.254 0.000 0.686 89 G HA3 -0.142 3.970 3.960 0.254 0.000 0.686 89 G C 0.236 174.950 174.900 -0.310 0.000 1.156 89 G CA -0.133 44.831 45.100 -0.227 0.000 0.757 89 G HN 0.326 nan 8.290 nan 0.000 0.642 90 E N 0.583 120.621 120.200 -0.271 0.000 2.106 90 E HA -0.112 4.390 4.350 0.254 0.000 0.192 90 E C 1.297 177.891 176.600 -0.011 0.000 0.984 90 E CA 1.182 57.433 56.400 -0.249 0.000 0.806 90 E CB -0.033 29.568 29.700 -0.166 0.000 0.750 90 E HN 0.444 nan 8.360 nan 0.000 0.458 91 N N 1.499 120.196 118.700 -0.005 0.000 2.327 91 N HA 0.009 4.902 4.740 0.254 0.000 0.231 91 N C -0.307 175.228 175.510 0.041 0.000 1.130 91 N CA 0.104 53.179 53.050 0.042 0.000 0.845 91 N CB 0.817 39.319 38.487 0.024 0.000 1.073 91 N HN 0.021 nan 8.380 nan 0.000 0.496 92 S N 0.753 116.482 115.700 0.049 0.000 2.513 92 S HA 0.051 4.674 4.470 0.254 0.000 0.276 92 S C 1.328 175.981 174.600 0.088 0.000 1.254 92 S CA -0.539 57.682 58.200 0.036 0.000 1.053 92 S CB 1.976 65.172 63.200 -0.006 0.000 0.958 92 S HN 0.198 nan 8.310 nan 0.000 0.491 93 E N 4.354 124.578 120.200 0.040 0.000 2.070 93 E HA -0.214 4.289 4.350 0.254 0.000 0.197 93 E C 1.949 178.584 176.600 0.058 0.000 1.004 93 E CA 1.830 58.252 56.400 0.037 0.000 0.805 93 E CB -0.692 29.011 29.700 0.006 0.000 0.744 93 E HN 0.865 nan 8.360 nan 0.000 0.451 94 A N 0.387 123.242 122.820 0.058 0.000 1.940 94 A HA -0.177 4.295 4.320 0.254 0.000 0.219 94 A C 2.118 179.816 177.584 0.191 0.000 1.176 94 A CA 1.522 53.612 52.037 0.088 0.000 0.631 94 A CB -0.895 18.133 19.000 0.046 0.000 0.814 94 A HN 0.450 nan 8.150 nan 0.000 0.446 95 F N 0.624 120.578 119.950 0.005 0.000 2.098 95 F HA -0.036 4.647 4.527 0.259 0.000 0.294 95 F C 2.203 178.075 175.800 0.120 0.000 1.107 95 F CA 1.832 59.843 58.000 0.018 0.000 1.234 95 F CB -0.239 38.687 39.000 -0.123 0.000 1.002 95 F HN 0.063 nan 8.300 nan 0.000 0.472 96 K N 0.124 120.572 120.400 0.080 0.000 2.044 96 K HA -0.193 4.279 4.320 0.254 0.000 0.210 96 K C 2.093 178.636 176.600 -0.095 0.000 1.049 96 K CA 1.931 58.195 56.287 -0.037 0.000 0.927 96 K CB -0.840 31.695 32.500 0.060 0.000 0.713 96 K HN 0.424 nan 8.250 nan 0.000 0.443 97 S N -0.078 115.600 115.700 -0.037 0.000 2.607 97 S HA 0.060 4.683 4.470 0.254 0.000 0.224 97 S C 1.255 175.800 174.600 -0.093 0.000 0.969 97 S CA 0.477 58.644 58.200 -0.055 0.000 0.927 97 S CB -0.134 63.050 63.200 -0.026 0.000 0.772 97 S HN 0.460 nan 8.310 nan 0.000 0.533 98 G N 3.080 111.816 108.800 -0.106 0.000 2.321 98 G HA2 -0.356 3.757 3.960 0.254 0.000 0.287 98 G HA3 -0.356 3.757 3.960 0.254 0.000 0.287 98 G C 0.566 175.288 174.900 -0.298 0.000 1.018 98 G CA 0.444 45.386 45.100 -0.263 0.000 0.855 98 G HN 0.847 nan 8.290 nan 0.000 0.507 99 R N -0.733 119.707 120.500 -0.100 0.000 2.363 99 R HA 0.343 4.835 4.340 0.254 0.000 0.236 99 R C 0.586 176.862 176.300 -0.040 0.000 0.966 99 R CA 0.119 56.171 56.100 -0.080 0.000 1.100 99 R CB -0.141 30.145 30.300 -0.023 0.000 1.125 99 R HN 0.760 nan 8.270 nan 0.000 0.514 100 Y N -1.908 118.343 120.300 -0.083 0.000 2.487 100 Y HA 0.641 5.347 4.550 0.260 0.000 0.337 100 Y C -0.738 175.101 175.900 -0.102 0.000 1.076 100 Y CA -1.905 56.142 58.100 -0.089 0.000 1.115 100 Y CB 1.493 39.915 38.460 -0.064 0.000 1.235 100 Y HN -0.187 nan 8.280 nan 0.000 0.468 101 V N 3.046 122.961 119.914 0.001 0.000 2.444 101 V HA 0.639 4.912 4.120 0.254 0.000 0.294 101 V C -1.163 174.940 176.094 0.014 0.000 1.022 101 V CA -0.084 62.173 62.300 -0.072 0.000 0.850 101 V CB 1.498 33.240 31.823 -0.134 0.000 0.992 101 V HN 1.037 nan 8.190 nan 0.000 0.426 102 T N 6.717 121.324 114.554 0.088 0.000 2.812 102 T HA 0.632 5.135 4.350 0.254 0.000 0.282 102 T C -0.552 174.188 174.700 0.066 0.000 0.990 102 T CA -0.315 61.822 62.100 0.061 0.000 0.960 102 T CB 1.404 70.326 68.868 0.089 0.000 0.948 102 T HN 1.119 nan 8.240 nan 0.000 0.438 103 V N 2.028 122.002 119.914 0.099 0.000 2.680 103 V HA 0.639 4.911 4.120 0.254 0.000 0.309 103 V C -0.159 176.064 176.094 0.216 0.000 1.052 103 V CA -1.229 61.164 62.300 0.155 0.000 0.908 103 V CB 1.754 33.681 31.823 0.173 0.000 1.001 103 V HN 0.906 nan 8.190 nan 0.000 0.431 104 Q N 2.333 122.283 119.800 0.251 0.000 2.313 104 Q HA 0.584 5.077 4.340 0.254 0.000 0.266 104 Q C 0.067 176.238 176.000 0.286 0.000 0.989 104 Q CA 0.394 56.405 55.803 0.346 0.000 0.890 104 Q CB 1.022 29.997 28.738 0.396 0.000 1.200 104 Q HN 1.221 nan 8.270 nan 0.000 0.396 105 G N 3.115 112.075 108.800 0.266 0.000 2.714 105 G HA2 0.443 4.556 3.960 0.254 0.000 0.292 105 G HA3 0.443 4.556 3.960 0.254 0.000 0.292 105 G C -0.422 174.519 174.900 0.068 0.000 1.308 105 G CA -0.864 44.352 45.100 0.193 0.000 0.964 105 G HN 0.722 nan 8.290 nan 0.000 0.484 106 I N 2.142 122.678 120.570 -0.056 0.000 2.366 106 I HA 0.160 4.482 4.170 0.254 0.000 0.302 106 I C 1.035 177.139 176.117 -0.022 0.000 1.194 106 I CA 0.484 61.710 61.300 -0.124 0.000 1.667 106 I CB -1.296 36.542 38.000 -0.270 0.000 1.501 106 I HN 0.590 nan 8.210 nan 0.000 0.776 107 S N 3.546 119.264 115.700 0.029 0.000 3.513 107 S HA -0.177 4.446 4.470 0.254 0.000 0.636 107 S C 1.549 176.188 174.600 0.064 0.000 2.452 107 S CA 0.621 58.853 58.200 0.053 0.000 2.644 107 S CB -0.931 62.281 63.200 0.020 0.000 0.331 107 S HN 0.835 nan 8.310 nan 0.000 1.787 108 G N 0.129 108.943 108.800 0.023 0.000 2.459 108 G HA2 -0.176 3.937 3.960 0.254 0.000 0.217 108 G HA3 -0.176 3.937 3.960 0.254 0.000 0.217 108 G C 1.446 176.394 174.900 0.080 0.000 1.183 108 G CA 1.952 47.062 45.100 0.016 0.000 0.776 108 G HN 0.923 nan 8.290 nan 0.000 0.552 109 T N 1.068 115.684 114.554 0.103 0.000 2.607 109 T HA -0.110 4.392 4.350 0.254 0.000 0.267 109 T C 2.491 177.233 174.700 0.071 0.000 1.049 109 T CA 1.751 63.940 62.100 0.149 0.000 1.162 109 T CB -0.873 68.101 68.868 0.176 0.000 0.863 109 T HN 0.377 nan 8.240 nan 0.000 0.424 110 G N 0.716 109.542 108.800 0.043 0.000 2.432 110 G HA2 -0.187 3.925 3.960 0.254 0.000 0.219 110 G HA3 -0.187 3.925 3.960 0.254 0.000 0.219 110 G C 1.904 176.838 174.900 0.057 0.000 1.135 110 G CA 1.111 46.227 45.100 0.027 0.000 0.767 110 G HN 0.490 nan 8.290 nan 0.000 0.550 111 S N 0.367 116.125 115.700 0.096 0.000 2.356 111 S HA -0.037 4.585 4.470 0.254 0.000 0.223 111 S C 2.305 176.953 174.600 0.080 0.000 1.032 111 S CA 0.906 59.195 58.200 0.149 0.000 1.005 111 S CB -0.284 63.057 63.200 0.234 0.000 0.867 111 S HN 0.313 nan 8.310 nan 0.000 0.449 112 L N 0.881 122.169 121.223 0.107 0.000 2.042 112 L HA -0.144 4.349 4.340 0.254 0.000 0.210 112 L C 2.683 179.485 176.870 -0.113 0.000 1.076 112 L CA 1.287 56.167 54.840 0.065 0.000 0.749 112 L CB -0.344 41.725 42.059 0.017 0.000 0.893 112 L HN 0.179 nan 8.230 nan 0.000 0.432 113 R N -0.078 120.355 120.500 -0.111 0.000 2.073 113 R HA -0.125 4.367 4.340 0.254 0.000 0.234 113 R C 2.067 178.301 176.300 -0.109 0.000 1.134 113 R CA 1.715 57.734 56.100 -0.135 0.000 0.952 113 R CB -0.952 29.301 30.300 -0.078 0.000 0.850 113 R HN 0.108 nan 8.270 nan 0.000 0.433 114 V N 0.169 120.019 119.914 -0.106 0.000 2.332 114 V HA -0.174 4.099 4.120 0.254 0.000 0.248 114 V C 2.225 178.144 176.094 -0.292 0.000 1.055 114 V CA 2.199 64.419 62.300 -0.133 0.000 1.038 114 V CB -1.048 30.721 31.823 -0.090 0.000 0.651 114 V HN 0.667 nan 8.190 nan 0.000 0.450 115 G N -0.825 107.577 108.800 -0.663 0.000 2.408 115 G HA2 -0.170 3.943 3.960 0.254 0.000 0.217 115 G HA3 -0.170 3.943 3.960 0.254 0.000 0.217 115 G C 1.757 176.673 174.900 0.027 0.000 1.150 115 G CA 0.959 45.572 45.100 -0.810 0.000 0.776 115 G HN 0.610 nan 8.290 nan 0.000 0.542 116 A N 1.413 124.270 122.820 0.062 0.000 1.902 116 A HA -0.083 4.390 4.320 0.254 0.000 0.217 116 A C 2.227 179.892 177.584 0.136 0.000 1.181 116 A CA 1.852 53.989 52.037 0.167 0.000 0.623 116 A CB -0.380 18.548 19.000 -0.121 0.000 0.818 116 A HN 0.344 nan 8.150 nan 0.000 0.443 117 N N -1.227 117.510 118.700 0.063 0.000 2.396 117 N HA -0.052 4.840 4.740 0.254 0.000 0.180 117 N C 1.263 176.846 175.510 0.121 0.000 1.028 117 N CA 1.015 54.103 53.050 0.063 0.000 0.893 117 N CB -0.524 37.983 38.487 0.034 0.000 0.967 117 N HN 0.562 nan 8.380 nan 0.000 0.440 118 F N 1.798 121.776 119.950 0.047 0.000 2.113 118 F HA 0.008 4.687 4.527 0.253 0.000 0.297 118 F C 1.859 177.802 175.800 0.238 0.000 1.103 118 F CA 1.038 59.146 58.000 0.181 0.000 1.248 118 F CB -0.341 38.778 39.000 0.198 0.000 0.999 118 F HN -0.109 nan 8.300 nan 0.000 0.475 119 L N 0.142 121.465 121.223 0.167 0.000 2.083 119 L HA -0.218 4.275 4.340 0.254 0.000 0.209 119 L C 2.642 179.553 176.870 0.069 0.000 1.083 119 L CA 1.427 56.331 54.840 0.107 0.000 0.752 119 L CB -1.081 41.096 42.059 0.197 0.000 0.899 119 L HN 0.271 nan 8.230 nan 0.000 0.433 120 Q N 0.979 120.810 119.800 0.051 0.000 2.124 120 Q HA -0.239 4.254 4.340 0.254 0.000 0.202 120 Q C 2.292 178.220 176.000 -0.121 0.000 0.977 120 Q CA 1.734 57.540 55.803 0.004 0.000 0.850 120 Q CB -0.019 28.727 28.738 0.015 0.000 0.901 120 Q HN 0.459 nan 8.270 nan 0.000 0.429 121 R N -1.463 118.883 120.500 -0.257 0.000 2.080 121 R HA -0.035 4.458 4.340 0.254 0.000 0.222 121 R C 1.568 177.365 176.300 -0.838 0.000 1.107 121 R CA 1.145 56.899 56.100 -0.576 0.000 0.980 121 R CB 0.059 29.905 30.300 -0.755 0.000 0.879 121 R HN 0.190 nan 8.270 nan 0.000 0.439 122 F N -1.491 118.314 119.950 -0.242 0.000 2.694 122 F HA 0.216 4.895 4.527 0.253 0.000 0.292 122 F C 0.325 176.037 175.800 -0.146 0.000 1.121 122 F CA -0.579 57.264 58.000 -0.261 0.000 1.352 122 F CB 0.131 38.853 39.000 -0.464 0.000 1.107 122 F HN -0.149 nan 8.300 nan 0.000 0.597 123 F N 4.139 124.044 119.950 -0.075 0.000 2.541 123 F HA 0.142 4.823 4.527 0.258 0.000 0.347 123 F C 1.676 177.430 175.800 -0.076 0.000 1.242 123 F CA -0.832 57.192 58.000 0.041 0.000 1.123 123 F CB -0.000 39.097 39.000 0.161 0.000 1.354 123 F HN 0.005 nan 8.300 nan 0.000 0.621 124 K N 2.411 122.497 120.400 -0.524 0.000 2.439 124 K HA -0.133 4.339 4.320 0.254 0.000 0.197 124 K C 1.227 177.443 176.600 -0.640 0.000 1.041 124 K CA 1.158 57.099 56.287 -0.577 0.000 0.970 124 K CB -0.432 31.698 32.500 -0.617 0.000 0.773 124 K HN 0.446 nan 8.250 nan 0.000 0.479 125 F N 1.554 121.185 119.950 -0.532 0.000 2.186 125 F HA 0.003 4.683 4.527 0.255 0.000 0.299 125 F C 1.528 177.264 175.800 -0.106 0.000 1.090 125 F CA 0.305 58.047 58.000 -0.430 0.000 1.307 125 F CB -0.433 38.210 39.000 -0.596 0.000 1.019 125 F HN 0.148 nan 8.300 nan 0.000 0.489 134 Y N 5.054 125.324 120.300 -0.051 0.000 2.365 134 Y HA 0.713 5.414 4.550 0.252 0.000 0.340 134 Y C 0.352 176.331 175.900 0.132 0.000 1.016 134 Y CA -0.336 57.822 58.100 0.097 0.000 1.196 134 Y CB 1.175 39.761 38.460 0.210 0.000 1.167 134 Y HN 0.484 nan 8.280 nan 0.000 0.509 135 L N 6.314 127.606 121.223 0.114 0.000 2.342 135 L HA 0.603 5.095 4.340 0.254 0.000 0.271 135 L C -2.389 174.277 176.870 -0.340 0.000 1.008 135 L CA -2.500 52.335 54.840 -0.010 0.000 0.818 135 L CB 2.081 44.111 42.059 -0.047 0.000 1.296 135 L HN 0.374 nan 8.230 nan 0.000 0.427 136 P HA 0.134 nan 4.420 nan 0.000 0.274 136 P C -1.331 175.762 177.300 -0.346 0.000 1.237 136 P CA -0.463 62.064 63.100 -0.956 0.000 0.793 136 P CB 0.835 32.111 31.700 -0.705 0.000 0.977 137 K N 2.389 122.655 120.400 -0.222 0.000 2.334 137 K HA 0.402 4.874 4.320 0.254 0.000 0.265 137 K C -2.149 174.485 176.600 0.056 0.000 1.039 137 K CA -1.672 54.593 56.287 -0.036 0.000 0.920 137 K CB 1.129 33.638 32.500 0.014 0.000 1.160 137 K HN 0.420 nan 8.250 nan 0.000 0.451 138 P HA 0.301 nan 4.420 nan 0.000 0.301 138 P C -0.767 176.558 177.300 0.042 0.000 1.309 138 P CA -0.701 62.412 63.100 0.021 0.000 0.782 138 P CB 1.465 33.171 31.700 0.009 0.000 1.282 139 S N -1.837 113.898 115.700 0.059 0.000 2.651 139 S HA 0.472 5.095 4.470 0.254 0.000 0.279 139 S C -1.668 173.018 174.600 0.143 0.000 1.148 139 S CA -0.631 57.654 58.200 0.141 0.000 0.837 139 S CB 0.221 63.613 63.200 0.320 0.000 1.138 139 S HN 0.399 nan 8.310 nan 0.000 0.478 140 W N 2.938 124.207 121.300 -0.051 0.000 2.343 140 W HA 0.300 5.121 4.660 0.267 0.000 0.337 140 W C 1.333 177.731 176.519 -0.202 0.000 1.320 140 W CA 0.330 57.524 57.345 -0.251 0.000 1.290 140 W CB -0.267 28.867 29.460 -0.543 0.000 1.206 140 W HN 0.841 nan 8.180 nan 0.000 0.565 141 G N 4.004 112.576 108.800 -0.379 0.000 2.505 141 G HA2 -0.431 3.681 3.960 0.254 0.000 0.220 141 G HA3 -0.431 3.681 3.960 0.254 0.000 0.220 141 G C 1.432 175.973 174.900 -0.597 0.000 1.145 141 G CA 1.328 46.184 45.100 -0.407 0.000 0.761 141 G HN 0.588 nan 8.290 nan 0.000 0.571 142 N N 0.104 118.069 118.700 -1.225 0.000 2.453 142 N HA -0.037 4.856 4.740 0.254 0.000 0.183 142 N C 1.767 176.885 175.510 -0.654 0.000 1.041 142 N CA 0.665 53.066 53.050 -1.083 0.000 0.900 142 N CB -0.437 37.131 38.487 -1.532 0.000 0.961 142 N HN 0.653 nan 8.380 nan 0.000 0.443 143 H N -1.346 117.446 119.070 -0.463 0.000 2.352 143 H HA -0.099 4.607 4.556 0.249 0.000 0.299 143 H C 1.576 176.912 175.328 0.014 0.000 1.097 143 H CA 1.683 57.686 56.048 -0.074 0.000 1.311 143 H CB 0.150 29.991 29.762 0.131 0.000 1.377 143 H HN 0.199 nan 8.280 nan 0.000 0.504 144 T N 1.245 115.841 114.554 0.070 0.000 2.595 144 T HA -0.117 4.385 4.350 0.254 0.000 0.264 144 T C -0.688 174.027 174.700 0.024 0.000 1.058 144 T CA 1.758 63.891 62.100 0.055 0.000 1.166 144 T CB -1.013 67.854 68.868 -0.002 0.000 0.863 144 T HN 0.407 nan 8.240 nan 0.000 0.415 145 P HA 0.042 nan 4.420 nan 0.000 0.222 145 P C 1.426 178.680 177.300 -0.076 0.000 1.147 145 P CA 0.905 63.966 63.100 -0.064 0.000 0.790 145 P CB -0.291 31.346 31.700 -0.105 0.000 0.780 146 I N -1.345 119.150 120.570 -0.125 0.000 2.090 146 I HA -0.244 4.078 4.170 0.254 0.000 0.236 146 I C 2.313 178.308 176.117 -0.204 0.000 1.064 146 I CA 1.604 62.771 61.300 -0.221 0.000 1.324 146 I CB -0.827 36.949 38.000 -0.374 0.000 1.044 146 I HN -0.185 nan 8.210 nan 0.000 0.399 147 F N 0.504 120.441 119.950 -0.023 0.000 2.216 147 F HA -0.145 4.532 4.527 0.250 0.000 0.300 147 F C 2.682 178.473 175.800 -0.015 0.000 1.085 147 F CA 1.246 59.237 58.000 -0.016 0.000 1.326 147 F CB -0.578 38.404 39.000 -0.030 0.000 1.027 147 F HN -0.065 nan 8.300 nan 0.000 0.497 148 R N 0.520 121.094 120.500 0.123 0.000 2.075 148 R HA -0.142 4.351 4.340 0.254 0.000 0.232 148 R C 1.663 177.981 176.300 0.030 0.000 1.126 148 R CA 1.832 57.968 56.100 0.061 0.000 0.963 148 R CB -0.307 30.012 30.300 0.032 0.000 0.858 148 R HN 0.110 nan 8.270 nan 0.000 0.435 149 D N 0.219 120.621 120.400 0.003 0.000 2.178 149 D HA -0.075 4.717 4.640 0.254 0.000 0.202 149 D C 1.473 177.772 176.300 -0.002 0.000 0.974 149 D CA 1.259 55.253 54.000 -0.010 0.000 0.841 149 D CB -0.080 40.701 40.800 -0.032 0.000 0.953 149 D HN 0.363 nan 8.370 nan 0.000 0.478 150 A N -0.125 122.698 122.820 0.006 0.000 2.168 150 A HA 0.303 4.776 4.320 0.254 0.000 0.215 150 A C 1.675 179.279 177.584 0.034 0.000 1.152 150 A CA 1.259 53.307 52.037 0.017 0.000 0.716 150 A CB -0.316 18.702 19.000 0.029 0.000 0.794 150 A HN 0.273 nan 8.150 nan 0.000 0.465 151 G N -1.596 107.229 108.800 0.040 0.000 2.164 151 G HA2 -0.157 3.956 3.960 0.254 0.000 0.212 151 G HA3 -0.157 3.956 3.960 0.254 0.000 0.212 151 G C -0.082 174.850 174.900 0.054 0.000 1.031 151 G CA 0.273 45.395 45.100 0.035 0.000 0.730 151 G HN 0.404 nan 8.290 nan 0.000 0.501 155 L N 1.456 122.622 121.223 -0.096 0.000 2.325 155 L HA 0.571 5.063 4.340 0.254 0.000 0.278 155 L C 0.091 176.814 176.870 -0.245 0.000 1.023 155 L CA -0.560 54.182 54.840 -0.164 0.000 0.811 155 L CB 1.260 43.267 42.059 -0.086 0.000 1.249 155 L HN 0.461 nan 8.230 nan 0.000 0.431 156 Q N 1.770 121.319 119.800 -0.417 0.000 2.991 156 Q HA 0.911 5.403 4.340 0.254 0.000 0.322 156 Q C -1.255 174.575 176.000 -0.283 0.000 0.978 156 Q CA -1.011 54.489 55.803 -0.504 0.000 0.787 156 Q CB 2.536 30.537 28.738 -1.228 0.000 1.492 156 Q HN 0.694 nan 8.270 nan 0.000 0.498 157 A N 0.146 122.962 122.820 -0.006 0.000 2.604 157 A HA 0.701 5.173 4.320 0.254 0.000 0.295 157 A C -2.059 175.740 177.584 0.359 0.000 1.067 157 A CA -0.700 51.422 52.037 0.141 0.000 0.683 157 A CB 1.179 20.192 19.000 0.022 0.000 1.281 157 A HN 0.637 nan 8.150 nan 0.000 0.407 158 Y N -0.543 119.890 120.300 0.223 0.000 2.499 158 Y HA 0.826 5.524 4.550 0.246 0.000 0.347 158 Y C 0.086 176.080 175.900 0.156 0.000 0.987 158 Y CA -1.191 57.016 58.100 0.178 0.000 1.044 158 Y CB 1.123 39.675 38.460 0.153 0.000 1.245 158 Y HN 0.726 nan 8.280 nan 0.000 0.461 159 R N 1.589 122.227 120.500 0.230 0.000 2.623 159 R HA 0.090 4.583 4.340 0.254 0.000 0.271 159 R C -0.834 175.611 176.300 0.241 0.000 1.043 159 R CA 0.571 56.762 56.100 0.151 0.000 1.083 159 R CB 0.298 30.661 30.300 0.105 0.000 0.974 159 R HN 0.983 nan 8.270 nan 0.000 0.436 160 Y N 1.850 122.150 120.300 0.001 0.000 3.032 160 Y HA 0.092 4.783 4.550 0.235 0.000 0.232 160 Y C -0.871 175.028 175.900 -0.002 0.000 1.099 160 Y CA -0.292 57.806 58.100 -0.003 0.000 1.328 160 Y CB 0.279 38.663 38.460 -0.126 0.000 1.432 160 Y HN 0.568 nan 8.280 nan 0.000 0.433 161 Y N 2.938 123.260 120.300 0.036 0.000 2.310 161 Y HA 0.442 5.142 4.550 0.250 0.000 0.326 161 Y C -0.902 174.975 175.900 -0.038 0.000 1.151 161 Y CA -0.978 57.090 58.100 -0.053 0.000 1.195 161 Y CB 0.941 39.393 38.460 -0.013 0.000 1.210 161 Y HN 0.203 nan 8.280 nan 0.000 0.483 162 D N 7.529 127.466 120.400 -0.773 0.000 2.381 162 D HA 0.362 5.155 4.640 0.254 0.000 0.235 162 D C -2.247 173.501 176.300 -0.919 0.000 1.068 162 D CA -2.642 50.981 54.000 -0.629 0.000 0.832 162 D CB 1.975 42.566 40.800 -0.348 0.000 1.101 162 D HN 0.286 nan 8.370 nan 0.000 0.515 163 P HA -0.050 nan 4.420 nan 0.000 0.222 163 P C 0.678 177.850 177.300 -0.214 0.000 1.153 163 P CA 0.917 63.836 63.100 -0.302 0.000 0.798 163 P CB 0.347 32.023 31.700 -0.041 0.000 0.796 164 K N -0.218 120.061 120.400 -0.202 0.000 2.025 164 K HA -0.043 4.429 4.320 0.254 0.000 0.207 164 K C 1.852 178.344 176.600 -0.180 0.000 1.049 164 K CA 2.030 58.224 56.287 -0.154 0.000 0.933 164 K CB -0.987 31.442 32.500 -0.117 0.000 0.714 164 K HN 0.241 nan 8.250 nan 0.000 0.438 165 T N -2.573 111.855 114.554 -0.210 0.000 3.069 165 T HA 0.130 4.633 4.350 0.254 0.000 0.252 165 T C 0.733 175.296 174.700 -0.228 0.000 1.053 165 T CA -0.212 61.773 62.100 -0.191 0.000 0.964 165 T CB -0.564 68.220 68.868 -0.139 0.000 1.005 165 T HN 0.277 nan 8.240 nan 0.000 0.532 166 C N 2.626 121.751 119.300 -0.293 0.000 4.365 166 C HA -0.104 4.508 4.460 0.254 0.000 0.299 166 C C 1.083 176.108 174.990 0.058 0.000 1.409 166 C CA 0.421 59.367 59.018 -0.121 0.000 2.007 166 C CB -3.154 24.474 27.740 -0.187 0.000 1.264 166 C HN 1.003 nan 8.230 nan 0.000 0.777 167 S N -1.569 114.051 115.700 -0.133 0.000 2.998 167 S HA 0.847 5.470 4.470 0.254 0.000 0.323 167 S C -0.732 173.772 174.600 -0.161 0.000 1.141 167 S CA -1.010 57.162 58.200 -0.047 0.000 0.873 167 S CB 1.080 64.244 63.200 -0.060 0.000 1.315 167 S HN 0.631 nan 8.310 nan 0.000 0.637 168 L N 1.902 123.015 121.223 -0.183 0.000 2.331 168 L HA 0.487 4.979 4.340 0.254 0.000 0.278 168 L C -0.571 176.177 176.870 -0.203 0.000 1.106 168 L CA 0.097 54.758 54.840 -0.299 0.000 0.824 168 L CB 0.605 42.440 42.059 -0.374 0.000 1.142 168 L HN 0.765 nan 8.230 nan 0.000 0.443 169 D N 3.791 124.065 120.400 -0.210 0.000 2.631 169 D HA -0.021 4.771 4.640 0.254 0.000 0.227 169 D C 0.947 177.227 176.300 -0.034 0.000 1.146 169 D CA -0.064 53.871 54.000 -0.107 0.000 1.009 169 D CB -0.079 40.662 40.800 -0.098 0.000 1.057 169 D HN 0.502 nan 8.370 nan 0.000 0.509 170 F N 1.870 121.721 119.950 -0.165 0.000 2.065 170 F HA -0.227 4.456 4.527 0.261 0.000 0.298 170 F C 2.379 178.135 175.800 -0.074 0.000 1.112 170 F CA 1.957 59.880 58.000 -0.128 0.000 1.212 170 F CB -0.770 38.159 39.000 -0.118 0.000 0.975 170 F HN 0.304 nan 8.300 nan 0.000 0.476 171 T N -0.703 113.797 114.554 -0.090 0.000 2.699 171 T HA -0.177 4.326 4.350 0.254 0.000 0.268 171 T C 2.220 176.829 174.700 -0.151 0.000 1.036 171 T CA 2.031 64.033 62.100 -0.164 0.000 1.147 171 T CB -1.153 67.671 68.868 -0.074 0.000 0.862 171 T HN 0.390 nan 8.240 nan 0.000 0.446 172 G N -0.164 108.584 108.800 -0.086 0.000 2.422 172 G HA2 0.142 4.254 3.960 0.254 0.000 0.218 172 G HA3 0.142 4.254 3.960 0.254 0.000 0.218 172 G C 1.859 176.749 174.900 -0.016 0.000 1.140 172 G CA 0.880 45.954 45.100 -0.044 0.000 0.775 172 G HN 0.696 nan 8.290 nan 0.000 0.545 173 A N 0.369 123.176 122.820 -0.022 0.000 1.930 173 A HA 0.210 4.683 4.320 0.254 0.000 0.215 173 A C 2.404 179.946 177.584 -0.070 0.000 1.176 173 A CA 1.308 53.381 52.037 0.059 0.000 0.632 173 A CB -0.260 18.829 19.000 0.148 0.000 0.819 173 A HN 0.254 nan 8.150 nan 0.000 0.445 174 M N -0.274 119.177 119.600 -0.248 0.000 2.086 174 M HA -0.160 4.473 4.480 0.254 0.000 0.261 174 M C 2.105 178.300 176.300 -0.175 0.000 1.067 174 M CA 2.006 57.128 55.300 -0.296 0.000 1.116 174 M CB -1.249 31.022 32.600 -0.547 0.000 1.348 174 M HN 0.741 nan 8.290 nan 0.000 0.407 175 E N 0.319 120.430 120.200 -0.148 0.000 2.085 175 E HA -0.245 4.257 4.350 0.254 0.000 0.194 175 E C 1.395 177.961 176.600 -0.056 0.000 0.994 175 E CA 1.693 58.039 56.400 -0.090 0.000 0.801 175 E CB 0.069 29.727 29.700 -0.070 0.000 0.743 175 E HN 0.359 nan 8.360 nan 0.000 0.453 176 D N 0.260 120.641 120.400 -0.031 0.000 2.123 176 D HA -0.088 4.705 4.640 0.254 0.000 0.200 176 D C 2.081 178.343 176.300 -0.063 0.000 0.976 176 D CA 0.981 54.982 54.000 0.002 0.000 0.831 176 D CB -0.094 40.765 40.800 0.098 0.000 0.974 176 D HN 0.338 nan 8.370 nan 0.000 0.469 177 I N 0.602 121.109 120.570 -0.105 0.000 2.252 177 I HA -0.206 4.116 4.170 0.254 0.000 0.245 177 I C 2.164 178.199 176.117 -0.137 0.000 1.102 177 I CA 0.696 61.893 61.300 -0.172 0.000 1.385 177 I CB -0.255 37.630 38.000 -0.193 0.000 1.064 177 I HN -0.144 nan 8.210 nan 0.000 0.414 178 S N 0.598 116.236 115.700 -0.103 0.000 2.440 178 S HA -0.155 4.467 4.470 0.254 0.000 0.238 178 S C 1.703 176.261 174.600 -0.071 0.000 1.010 178 S CA 1.280 59.432 58.200 -0.080 0.000 0.972 178 S CB -0.217 62.939 63.200 -0.073 0.000 0.774 178 S HN 0.443 nan 8.310 nan 0.000 0.501 179 K N 0.161 120.515 120.400 -0.077 0.000 2.358 179 K HA 0.291 4.764 4.320 0.254 0.000 0.197 179 K C -0.149 176.400 176.600 -0.085 0.000 1.025 179 K CA -0.038 56.213 56.287 -0.060 0.000 1.104 179 K CB 0.316 32.797 32.500 -0.031 0.000 0.855 179 K HN 0.317 nan 8.250 nan 0.000 0.531 180 I N 3.569 124.042 120.570 -0.161 0.000 2.496 180 I HA 0.070 4.392 4.170 0.254 0.000 0.285 180 I C -2.181 173.862 176.117 -0.123 0.000 1.080 180 I CA -2.414 58.736 61.300 -0.251 0.000 1.404 180 I CB 0.618 38.303 38.000 -0.525 0.000 1.403 180 I HN -0.180 nan 8.210 nan 0.000 0.539 181 P HA -0.039 nan 4.420 nan 0.000 0.264 181 P C -0.488 176.822 177.300 0.017 0.000 1.193 181 P CA -0.181 62.925 63.100 0.009 0.000 0.763 181 P CB 0.235 31.974 31.700 0.063 0.000 0.810 182 E N 4.041 124.250 120.200 0.016 0.000 2.604 182 E HA -0.168 4.334 4.350 0.254 0.000 0.267 182 E C -0.063 176.571 176.600 0.057 0.000 0.970 182 E CA 0.109 56.521 56.400 0.019 0.000 0.956 182 E CB -0.132 29.572 29.700 0.006 0.000 0.939 182 E HN 0.363 nan 8.360 nan 0.000 0.465 183 K N 0.783 121.219 120.400 0.060 0.000 3.341 183 K HA -0.157 4.315 4.320 0.254 0.000 0.305 183 K C -0.422 176.350 176.600 0.287 0.000 1.270 183 K CA 0.713 57.074 56.287 0.124 0.000 0.897 183 K CB -2.104 30.416 32.500 0.033 0.000 1.264 183 K HN 0.515 nan 8.250 nan 0.000 0.468 184 S N 0.123 115.946 115.700 0.205 0.000 2.686 184 S HA 0.562 5.185 4.470 0.254 0.000 0.270 184 S C 0.567 175.299 174.600 0.221 0.000 1.194 184 S CA -0.577 57.781 58.200 0.263 0.000 0.990 184 S CB 0.904 64.220 63.200 0.195 0.000 1.029 184 S HN 0.224 nan 8.310 nan 0.000 0.560 185 I N 1.500 122.193 120.570 0.204 0.000 2.354 185 I HA 0.474 4.796 4.170 0.254 0.000 0.292 185 I C -0.542 175.653 176.117 0.130 0.000 0.989 185 I CA -0.194 61.147 61.300 0.069 0.000 1.188 185 I CB 1.254 39.235 38.000 -0.032 0.000 1.342 185 I HN 0.427 nan 8.210 nan 0.000 0.457 186 I N 7.166 127.780 120.570 0.073 0.000 2.433 186 I HA 0.439 4.761 4.170 0.254 0.000 0.292 186 I C -1.197 174.942 176.117 0.037 0.000 1.001 186 I CA -0.806 60.538 61.300 0.073 0.000 1.119 186 I CB 1.671 39.650 38.000 -0.035 0.000 1.289 186 I HN 0.518 nan 8.210 nan 0.000 0.438 187 L N 8.285 129.536 121.223 0.047 0.000 2.275 187 L HA 0.605 5.098 4.340 0.254 0.000 0.288 187 L C -1.536 175.355 176.870 0.036 0.000 1.046 187 L CA -0.164 54.645 54.840 -0.052 0.000 0.805 187 L CB 0.958 42.866 42.059 -0.252 0.000 1.193 187 L HN 0.594 nan 8.230 nan 0.000 0.426 188 L N 4.559 125.716 121.223 -0.109 0.000 2.381 188 L HA 0.497 4.990 4.340 0.254 0.000 0.268 188 L C -0.581 176.327 176.870 0.063 0.000 0.997 188 L CA -0.710 54.102 54.840 -0.047 0.000 0.818 188 L CB 1.871 43.686 42.059 -0.406 0.000 1.310 188 L HN 0.533 nan 8.230 nan 0.000 0.416 189 H N 1.570 120.748 119.070 0.180 0.000 2.604 189 H HA 0.204 4.904 4.556 0.240 0.000 0.306 189 H C 0.556 176.164 175.328 0.467 0.000 1.075 189 H CA -0.142 56.071 56.048 0.275 0.000 1.357 189 H CB 2.047 31.967 29.762 0.263 0.000 1.426 189 H HN 0.888 nan 8.280 nan 0.000 0.470 190 A N 3.766 126.917 122.820 0.552 0.000 1.940 190 A HA -0.098 4.375 4.320 0.254 0.000 0.219 190 A C 1.069 178.939 177.584 0.477 0.000 1.176 190 A CA 1.465 53.808 52.037 0.509 0.000 0.631 190 A CB -0.379 18.779 19.000 0.263 0.000 0.814 190 A HN 0.851 nan 8.150 nan 0.000 0.446 191 C N -6.733 112.853 119.300 0.477 0.000 3.197 191 C HA 0.639 5.251 4.460 0.254 0.000 0.343 191 C C 0.424 175.669 174.990 0.425 0.000 1.291 191 C CA -0.797 58.487 59.018 0.443 0.000 1.191 191 C CB 0.745 28.684 27.740 0.332 0.000 1.444 191 C HN 2.253 nan 8.230 nan 0.000 0.468 192 A N 1.183 124.208 122.820 0.341 0.000 2.519 192 A HA -0.097 4.376 4.320 0.254 0.000 0.297 192 A C 0.326 178.093 177.584 0.306 0.000 1.472 192 A CA 1.302 53.486 52.037 0.246 0.000 0.739 192 A CB -2.260 16.790 19.000 0.084 0.000 1.096 192 A HN 2.280 nan 8.150 nan 0.000 0.414 193 H N 0.587 119.783 119.070 0.209 0.000 3.115 193 H HA 0.154 4.854 4.556 0.240 0.000 0.324 193 H C 0.272 175.624 175.328 0.040 0.000 1.007 193 H CA 1.737 57.810 56.048 0.041 0.000 1.385 193 H CB 0.426 30.119 29.762 -0.116 0.000 1.351 193 H HN 0.737 nan 8.280 nan 0.000 0.592 194 N N 6.035 124.459 118.700 -0.460 0.000 2.399 194 N HA 0.198 5.090 4.740 0.254 0.000 0.280 194 N C -2.491 172.747 175.510 -0.454 0.000 1.008 194 N CA -2.280 50.635 53.050 -0.226 0.000 0.894 194 N CB 1.931 40.422 38.487 0.007 0.000 1.273 194 N HN 0.342 nan 8.380 nan 0.000 0.486 195 P HA 0.167 nan 4.420 nan 0.000 0.272 195 P C 0.632 177.778 177.300 -0.258 0.000 1.408 195 P CA 0.134 63.055 63.100 -0.299 0.000 0.996 195 P CB 0.227 31.787 31.700 -0.233 0.000 1.481 196 T N -4.688 109.692 114.554 -0.290 0.000 2.976 196 T HA 0.235 4.738 4.350 0.254 0.000 0.257 196 T C 1.689 176.393 174.700 0.007 0.000 1.051 196 T CA 1.283 63.087 62.100 -0.492 0.000 1.141 196 T CB -0.959 67.407 68.868 -0.836 0.000 0.881 196 T HN 0.166 nan 8.240 nan 0.000 0.461 197 G N 0.575 109.463 108.800 0.147 0.000 2.175 197 G HA2 -0.201 3.912 3.960 0.254 0.000 0.244 197 G HA3 -0.201 3.912 3.960 0.254 0.000 0.244 197 G C 0.056 175.064 174.900 0.181 0.000 0.982 197 G CA -0.078 45.134 45.100 0.186 0.000 0.641 197 G HN 0.760 nan 8.290 nan 0.000 0.527 198 V N 1.965 121.978 119.914 0.166 0.000 2.408 198 V HA 0.528 4.801 4.120 0.254 0.000 0.267 198 V C -0.328 175.877 176.094 0.185 0.000 1.047 198 V CA -0.339 62.047 62.300 0.143 0.000 0.937 198 V CB 1.415 33.308 31.823 0.117 0.000 0.999 198 V HN 0.263 nan 8.190 nan 0.000 0.472 199 D N 5.693 126.183 120.400 0.149 0.000 2.457 199 D HA 0.549 5.342 4.640 0.254 0.000 0.240 199 D C -2.494 173.809 176.300 0.005 0.000 1.041 199 D CA -1.317 52.799 54.000 0.194 0.000 0.861 199 D CB 2.219 43.189 40.800 0.284 0.000 1.394 199 D HN 0.267 nan 8.370 nan 0.000 0.473 200 P HA 0.252 nan 4.420 nan 0.000 0.274 200 P C 0.288 177.471 177.300 -0.196 0.000 1.246 200 P CA -0.556 62.301 63.100 -0.405 0.000 0.795 200 P CB 1.150 32.295 31.700 -0.926 0.000 1.006 201 R N 0.660 121.044 120.500 -0.194 0.000 2.571 201 R HA 0.197 4.690 4.340 0.254 0.000 0.259 201 R C 1.629 177.963 176.300 0.057 0.000 1.226 201 R CA -0.375 55.683 56.100 -0.070 0.000 1.157 201 R CB -0.040 30.174 30.300 -0.143 0.000 1.220 201 R HN 0.530 nan 8.270 nan 0.000 0.605 202 Q N 0.737 120.518 119.800 -0.032 0.000 1.994 202 Q HA -0.125 4.367 4.340 0.254 0.000 0.198 202 Q C 1.685 177.710 176.000 0.041 0.000 0.976 202 Q CA 1.166 56.904 55.803 -0.108 0.000 0.828 202 Q CB 0.113 28.485 28.738 -0.610 0.000 0.894 202 Q HN 0.403 nan 8.270 nan 0.000 0.432 203 E N 0.976 121.145 120.200 -0.053 0.000 2.130 203 E HA -0.239 4.263 4.350 0.254 0.000 0.196 203 E C 1.883 178.464 176.600 -0.031 0.000 0.998 203 E CA 1.368 57.752 56.400 -0.027 0.000 0.806 203 E CB -0.173 29.490 29.700 -0.061 0.000 0.738 203 E HN 0.496 nan 8.360 nan 0.000 0.459 204 Q N -1.025 118.659 119.800 -0.193 0.000 2.230 204 Q HA -0.106 4.386 4.340 0.254 0.000 0.202 204 Q C 1.978 177.993 176.000 0.026 0.000 0.963 204 Q CA 0.910 56.449 55.803 -0.440 0.000 0.866 204 Q CB -0.197 27.968 28.738 -0.954 0.000 0.931 204 Q HN 0.394 nan 8.270 nan 0.000 0.452 205 W N 1.314 122.704 121.300 0.150 0.000 2.453 205 W HA -0.030 4.728 4.660 0.163 0.000 0.289 205 W C 2.084 178.783 176.519 0.300 0.000 1.215 205 W CA 0.262 57.822 57.345 0.359 0.000 1.297 205 W CB 0.328 30.093 29.460 0.509 0.000 1.113 205 W HN 0.006 nan 8.180 nan 0.000 0.551 206 K N 0.361 121.007 120.400 0.411 0.000 2.001 206 K HA -0.225 4.248 4.320 0.254 0.000 0.214 206 K C 1.736 178.498 176.600 0.270 0.000 1.050 206 K CA 1.633 58.057 56.287 0.228 0.000 0.934 206 K CB -0.447 32.145 32.500 0.153 0.000 0.718 206 K HN 0.072 nan 8.250 nan 0.000 0.443 207 E N 0.956 121.323 120.200 0.279 0.000 2.097 207 E HA -0.197 4.306 4.350 0.254 0.000 0.196 207 E C 2.166 178.915 176.600 0.249 0.000 1.000 207 E CA 1.058 57.627 56.400 0.282 0.000 0.804 207 E CB -0.228 29.727 29.700 0.424 0.000 0.740 207 E HN 0.318 nan 8.360 nan 0.000 0.454 208 L N 0.305 121.737 121.223 0.348 0.000 2.141 208 L HA -0.160 4.333 4.340 0.254 0.000 0.209 208 L C 2.490 179.474 176.870 0.190 0.000 1.094 208 L CA 0.947 55.981 54.840 0.324 0.000 0.763 208 L CB -0.351 42.022 42.059 0.523 0.000 0.908 208 L HN 0.074 nan 8.230 nan 0.000 0.437 209 A N -1.230 121.620 122.820 0.050 0.000 1.854 209 A HA -0.195 4.278 4.320 0.254 0.000 0.214 209 A C 2.486 179.962 177.584 -0.179 0.000 1.192 209 A CA 1.784 53.564 52.037 -0.428 0.000 0.611 209 A CB -0.773 17.917 19.000 -0.518 0.000 0.832 209 A HN 0.287 nan 8.150 nan 0.000 0.442 210 S N -0.840 114.843 115.700 -0.027 0.000 2.369 210 S HA -0.215 4.408 4.470 0.254 0.000 0.225 210 S C 2.046 176.633 174.600 -0.021 0.000 1.043 210 S CA 1.986 60.181 58.200 -0.009 0.000 1.074 210 S CB -0.684 62.538 63.200 0.037 0.000 0.962 210 S HN 0.787 nan 8.310 nan 0.000 0.433 211 V N 1.105 121.018 119.914 -0.002 0.000 2.407 211 V HA -0.074 4.198 4.120 0.254 0.000 0.248 211 V C 2.039 178.118 176.094 -0.024 0.000 1.055 211 V CA 2.102 64.393 62.300 -0.016 0.000 1.049 211 V CB -0.441 31.368 31.823 -0.022 0.000 0.662 211 V HN 0.410 nan 8.190 nan 0.000 0.455 212 V N 0.377 120.280 119.914 -0.018 0.000 2.427 212 V HA -0.220 4.052 4.120 0.254 0.000 0.248 212 V C 2.510 178.594 176.094 -0.016 0.000 1.051 212 V CA 2.480 64.781 62.300 0.002 0.000 1.048 212 V CB -0.708 31.164 31.823 0.082 0.000 0.666 212 V HN 0.682 nan 8.190 nan 0.000 0.456 213 K N 0.328 120.694 120.400 -0.057 0.000 1.985 213 K HA -0.274 4.198 4.320 0.254 0.000 0.210 213 K C 2.264 178.845 176.600 -0.032 0.000 1.047 213 K CA 1.948 58.204 56.287 -0.052 0.000 0.932 213 K CB -0.188 32.263 32.500 -0.081 0.000 0.716 213 K HN 0.185 nan 8.250 nan 0.000 0.439 214 K N 1.005 121.387 120.400 -0.031 0.000 2.015 214 K HA -0.168 4.304 4.320 0.254 0.000 0.220 214 K C 1.772 178.359 176.600 -0.023 0.000 1.055 214 K CA 2.031 58.304 56.287 -0.024 0.000 0.951 214 K CB -0.126 32.361 32.500 -0.022 0.000 0.725 214 K HN 0.219 nan 8.250 nan 0.000 0.449 215 R N 0.441 120.925 120.500 -0.026 0.000 2.328 215 R HA 0.035 4.528 4.340 0.254 0.000 0.206 215 R C 0.070 176.359 176.300 -0.017 0.000 0.990 215 R CA 0.427 56.512 56.100 -0.025 0.000 1.085 215 R CB -0.756 29.521 30.300 -0.039 0.000 0.998 215 R HN 0.322 nan 8.270 nan 0.000 0.484 216 N N 1.236 119.927 118.700 -0.015 0.000 2.642 216 N HA -0.174 4.719 4.740 0.254 0.000 0.269 216 N C -1.218 174.299 175.510 0.012 0.000 1.073 216 N CA 0.507 53.550 53.050 -0.011 0.000 0.748 216 N CB -0.883 37.587 38.487 -0.029 0.000 0.894 216 N HN 0.261 nan 8.380 nan 0.000 0.548 217 L N 0.223 121.464 121.223 0.030 0.000 2.332 217 L HA 0.590 5.082 4.340 0.254 0.000 0.269 217 L C 0.574 177.496 176.870 0.086 0.000 1.016 217 L CA -1.342 53.534 54.840 0.060 0.000 0.809 217 L CB 1.128 43.205 42.059 0.030 0.000 1.280 217 L HN 0.224 nan 8.230 nan 0.000 0.447 218 L N 1.907 123.182 121.223 0.087 0.000 2.260 218 L HA 0.554 5.046 4.340 0.254 0.000 0.289 218 L C 0.119 177.021 176.870 0.052 0.000 1.057 218 L CA 0.036 54.898 54.840 0.038 0.000 0.811 218 L CB 0.942 42.904 42.059 -0.161 0.000 1.184 218 L HN 0.677 nan 8.230 nan 0.000 0.429 219 A N 4.887 127.782 122.820 0.125 0.000 2.309 219 A HA 0.293 4.765 4.320 0.254 0.000 0.290 219 A C -1.198 176.488 177.584 0.169 0.000 1.206 219 A CA -0.222 51.903 52.037 0.145 0.000 0.850 219 A CB 0.010 19.173 19.000 0.272 0.000 1.118 219 A HN 0.652 nan 8.150 nan 0.000 0.523 220 Y N 3.576 123.864 120.300 -0.021 0.000 2.587 220 Y HA 0.506 5.206 4.550 0.249 0.000 0.328 220 Y C -1.237 174.660 175.900 -0.006 0.000 0.980 220 Y CA -1.921 56.211 58.100 0.052 0.000 1.272 220 Y CB 0.147 38.647 38.460 0.067 0.000 1.094 220 Y HN 0.556 nan 8.280 nan 0.000 0.503 221 F N 4.147 124.310 119.950 0.354 0.000 2.438 221 F HA 0.183 4.850 4.527 0.232 0.000 0.356 221 F C 0.528 176.446 175.800 0.196 0.000 1.099 221 F CA -0.064 58.034 58.000 0.164 0.000 1.185 221 F CB 0.665 39.656 39.000 -0.015 0.000 1.115 221 F HN 0.376 nan 8.300 nan 0.000 0.526 222 D N 5.712 126.236 120.400 0.206 0.000 2.454 222 D HA 0.148 4.941 4.640 0.254 0.000 0.225 222 D C -0.792 175.554 176.300 0.077 0.000 1.081 222 D CA -0.364 53.693 54.000 0.093 0.000 0.864 222 D CB 0.762 41.509 40.800 -0.087 0.000 1.040 222 D HN 0.500 nan 8.370 nan 0.000 0.517 223 M N 3.802 123.439 119.600 0.061 0.000 2.754 223 M HA 0.420 5.053 4.480 0.254 0.000 0.327 223 M C 0.115 176.323 176.300 -0.155 0.000 1.288 223 M CA -0.418 54.882 55.300 -0.000 0.000 1.324 223 M CB 0.742 33.334 32.600 -0.012 0.000 1.169 223 M HN 0.386 nan 8.290 nan 0.000 0.494 224 A N 3.230 125.885 122.820 -0.276 0.000 2.308 224 A HA 0.178 4.651 4.320 0.254 0.000 0.217 224 A C -0.057 176.978 177.584 -0.914 0.000 1.216 224 A CA 0.282 51.926 52.037 -0.654 0.000 0.864 224 A CB -0.035 18.401 19.000 -0.939 0.000 0.902 224 A HN 0.846 nan 8.150 nan 0.000 0.499 225 Y N -0.547 119.730 120.300 -0.038 0.000 2.742 225 Y HA 0.267 4.955 4.550 0.230 0.000 0.248 225 Y C 0.505 176.454 175.900 0.082 0.000 1.132 225 Y CA -0.939 57.167 58.100 0.010 0.000 1.142 225 Y CB -0.191 38.331 38.460 0.103 0.000 1.222 225 Y HN 0.373 nan 8.280 nan 0.000 0.575 226 Q N 1.037 120.900 119.800 0.104 0.000 2.263 226 Q HA 0.286 4.778 4.340 0.254 0.000 0.289 226 Q C 1.294 177.373 176.000 0.131 0.000 1.061 226 Q CA 1.789 57.650 55.803 0.096 0.000 0.927 226 Q CB 0.403 29.149 28.738 0.014 0.000 1.154 226 Q HN 0.813 nan 8.270 nan 0.000 0.378 227 G N 3.997 112.851 108.800 0.090 0.000 2.454 227 G HA2 -0.374 3.739 3.960 0.254 0.000 0.225 227 G HA3 -0.374 3.739 3.960 0.254 0.000 0.225 227 G C 0.313 175.241 174.900 0.048 0.000 1.138 227 G CA 0.325 45.425 45.100 -0.000 0.000 0.667 227 G HN 0.710 nan 8.290 nan 0.000 0.512 228 F N 2.648 122.602 119.950 0.006 0.000 2.456 228 F HA 0.504 5.171 4.527 0.232 0.000 0.298 228 F C 2.531 178.333 175.800 0.004 0.000 1.104 228 F CA 1.870 59.877 58.000 0.011 0.000 1.435 228 F CB -0.071 38.994 39.000 0.110 0.000 1.078 228 F HN 0.410 nan 8.300 nan 0.000 0.546 229 A N -0.387 122.554 122.820 0.201 0.000 1.843 229 A HA -0.096 4.376 4.320 0.254 0.000 0.213 229 A C 2.230 179.808 177.584 -0.010 0.000 1.202 229 A CA 1.778 53.877 52.037 0.104 0.000 0.607 229 A CB -1.091 18.016 19.000 0.179 0.000 0.847 229 A HN 0.398 nan 8.150 nan 0.000 0.445 230 S N -3.417 112.279 115.700 -0.005 0.000 2.520 230 S HA 0.438 5.061 4.470 0.254 0.000 0.219 230 S C 1.331 175.884 174.600 -0.077 0.000 1.028 230 S CA 1.143 59.322 58.200 -0.035 0.000 0.921 230 S CB 0.538 63.736 63.200 -0.004 0.000 0.844 230 S HN 1.981 nan 8.310 nan 0.000 0.495 231 G N 1.066 109.809 108.800 -0.095 0.000 2.176 231 G HA2 -0.170 3.943 3.960 0.254 0.000 0.232 231 G HA3 -0.170 3.943 3.960 0.254 0.000 0.232 231 G C -0.396 174.428 174.900 -0.125 0.000 0.986 231 G CA 0.123 45.141 45.100 -0.136 0.000 0.643 231 G HN 0.701 nan 8.290 nan 0.000 0.522 232 D N 0.350 120.701 120.400 -0.082 0.000 2.492 232 D HA 0.517 5.310 4.640 0.254 0.000 0.248 232 D C 1.780 178.052 176.300 -0.047 0.000 1.101 232 D CA -0.436 53.522 54.000 -0.069 0.000 0.840 232 D CB 0.828 41.602 40.800 -0.043 0.000 1.209 232 D HN 0.459 nan 8.370 nan 0.000 0.524 233 I N 1.394 121.922 120.570 -0.070 0.000 2.617 233 I HA -0.018 4.304 4.170 0.254 0.000 0.256 233 I C 1.162 177.274 176.117 -0.008 0.000 1.167 233 I CA 0.296 61.574 61.300 -0.038 0.000 1.469 233 I CB -0.103 37.868 38.000 -0.048 0.000 1.098 233 I HN 0.112 nan 8.210 nan 0.000 0.436 234 N N 1.949 120.646 118.700 -0.005 0.000 2.109 234 N HA -0.155 4.737 4.740 0.254 0.000 0.188 234 N C 2.012 177.560 175.510 0.063 0.000 1.034 234 N CA 1.402 54.462 53.050 0.017 0.000 0.846 234 N CB -0.496 38.001 38.487 0.018 0.000 1.010 234 N HN 0.438 nan 8.380 nan 0.000 0.425 235 R N 1.351 121.885 120.500 0.057 0.000 2.119 235 R HA -0.162 4.330 4.340 0.254 0.000 0.246 235 R C 0.704 177.073 176.300 0.115 0.000 1.146 235 R CA 1.861 58.008 56.100 0.079 0.000 0.962 235 R CB -0.117 30.197 30.300 0.024 0.000 0.863 235 R HN 0.076 nan 8.270 nan 0.000 0.442 236 D N -0.319 120.129 120.400 0.080 0.000 2.264 236 D HA -0.075 4.718 4.640 0.254 0.000 0.208 236 D C 0.990 177.330 176.300 0.068 0.000 0.966 236 D CA 1.343 55.400 54.000 0.095 0.000 0.864 236 D CB 0.164 41.019 40.800 0.091 0.000 0.933 236 D HN 0.448 nan 8.370 nan 0.000 0.499 237 A N -1.039 121.796 122.820 0.025 0.000 2.430 237 A HA 0.138 4.611 4.320 0.254 0.000 0.243 237 A C 1.574 179.090 177.584 -0.112 0.000 1.254 237 A CA -0.490 51.499 52.037 -0.080 0.000 0.914 237 A CB -0.719 18.210 19.000 -0.118 0.000 0.998 237 A HN 0.232 nan 8.150 nan 0.000 0.515 238 W N 1.150 122.359 121.300 -0.152 0.000 2.302 238 W HA -0.360 4.413 4.660 0.188 0.000 0.320 238 W C 2.206 178.584 176.519 -0.234 0.000 1.241 238 W CA 3.163 60.422 57.345 -0.143 0.000 1.264 238 W CB -0.125 29.287 29.460 -0.080 0.000 1.154 238 W HN 0.381 nan 8.180 nan 0.000 0.483 239 A N -0.053 122.629 122.820 -0.230 0.000 1.908 239 A HA -0.236 4.236 4.320 0.254 0.000 0.218 239 A C 1.942 179.021 177.584 -0.843 0.000 1.181 239 A CA 1.974 53.556 52.037 -0.758 0.000 0.627 239 A CB -1.257 16.720 19.000 -1.706 0.000 0.818 239 A HN 0.525 nan 8.150 nan 0.000 0.445 240 L N -0.186 120.460 121.223 -0.962 0.000 2.027 240 L HA -0.138 4.354 4.340 0.254 0.000 0.206 240 L C 2.452 178.940 176.870 -0.636 0.000 1.074 240 L CA 2.024 56.140 54.840 -1.206 0.000 0.745 240 L CB -0.496 41.019 42.059 -0.907 0.000 0.898 240 L HN 0.348 nan 8.230 nan 0.000 0.433 241 R N -1.319 118.886 120.500 -0.492 0.000 2.070 241 R HA -0.220 4.272 4.340 0.254 0.000 0.233 241 R C 2.366 178.444 176.300 -0.371 0.000 1.137 241 R CA 1.622 57.494 56.100 -0.380 0.000 0.945 241 R CB -1.118 28.973 30.300 -0.349 0.000 0.845 241 R HN 0.526 nan 8.270 nan 0.000 0.430 242 H N 0.345 119.034 119.070 -0.635 0.000 2.357 242 H HA -0.180 4.529 4.556 0.254 0.000 0.296 242 H C 1.705 176.901 175.328 -0.221 0.000 1.108 242 H CA 1.938 57.639 56.048 -0.578 0.000 1.273 242 H CB -0.187 28.970 29.762 -1.009 0.000 1.367 242 H HN 0.087 nan 8.280 nan 0.000 0.498 243 F N 0.107 119.845 119.950 -0.354 0.000 2.134 243 F HA -0.140 4.544 4.527 0.263 0.000 0.299 243 F C 2.430 178.110 175.800 -0.200 0.000 1.097 243 F CA 1.378 59.266 58.000 -0.188 0.000 1.264 243 F CB -0.377 38.621 39.000 -0.003 0.000 1.001 243 F HN 0.225 nan 8.300 nan 0.000 0.479 244 I N -0.645 119.893 120.570 -0.054 0.000 2.202 244 I HA -0.254 4.068 4.170 0.254 0.000 0.242 244 I C 2.369 178.407 176.117 -0.132 0.000 1.091 244 I CA 1.388 62.642 61.300 -0.077 0.000 1.368 244 I CB -0.758 37.184 38.000 -0.097 0.000 1.058 244 I HN 0.120 nan 8.210 nan 0.000 0.410 245 E N 0.829 120.907 120.200 -0.203 0.000 2.147 245 E HA -0.271 4.231 4.350 0.254 0.000 0.199 245 E C 1.719 178.184 176.600 -0.224 0.000 1.005 245 E CA 1.281 57.552 56.400 -0.216 0.000 0.810 245 E CB 0.120 29.654 29.700 -0.278 0.000 0.736 245 E HN 0.398 nan 8.360 nan 0.000 0.460 246 Q N -1.002 118.611 119.800 -0.312 0.000 2.373 246 Q HA 0.064 4.556 4.340 0.254 0.000 0.206 246 Q C 0.931 176.835 176.000 -0.160 0.000 0.942 246 Q CA 0.779 56.417 55.803 -0.276 0.000 0.953 246 Q CB 0.799 29.291 28.738 -0.410 0.000 1.022 246 Q HN 0.468 nan 8.270 nan 0.000 0.502 247 G N 1.225 109.954 108.800 -0.119 0.000 2.153 247 G HA2 -0.274 3.839 3.960 0.254 0.000 0.252 247 G HA3 -0.274 3.839 3.960 0.254 0.000 0.252 247 G C 0.157 175.032 174.900 -0.042 0.000 0.994 247 G CA 0.009 45.068 45.100 -0.068 0.000 0.698 247 G HN 0.389 nan 8.290 nan 0.000 0.521 248 I N 1.460 122.009 120.570 -0.035 0.000 2.304 248 I HA 0.221 4.543 4.170 0.254 0.000 0.291 248 I C -0.517 175.642 176.117 0.070 0.000 1.018 248 I CA -0.746 60.572 61.300 0.029 0.000 1.260 248 I CB 0.988 39.031 38.000 0.071 0.000 1.390 248 I HN -0.086 nan 8.210 nan 0.000 0.475 249 D N 7.382 127.819 120.400 0.062 0.000 2.383 249 D HA 0.132 4.924 4.640 0.254 0.000 0.245 249 D C 0.362 176.713 176.300 0.086 0.000 1.263 249 D CA 0.070 54.107 54.000 0.061 0.000 0.936 249 D CB 0.845 41.673 40.800 0.047 0.000 1.053 249 D HN 0.301 nan 8.370 nan 0.000 0.507 250 V N 0.759 120.730 119.914 0.094 0.000 3.441 250 V HA 0.578 4.851 4.120 0.254 0.000 0.300 250 V C 0.274 176.376 176.094 0.014 0.000 1.062 250 V CA -0.650 61.721 62.300 0.118 0.000 1.064 250 V CB 1.626 33.583 31.823 0.222 0.000 1.197 250 V HN 0.219 nan 8.190 nan 0.000 0.451 251 V N 0.982 120.888 119.914 -0.013 0.000 2.735 251 V HA 0.900 5.173 4.120 0.254 0.000 0.310 251 V C -0.807 175.214 176.094 -0.123 0.000 1.061 251 V CA -0.613 61.560 62.300 -0.210 0.000 0.913 251 V CB 1.220 32.862 31.823 -0.301 0.000 1.005 251 V HN 1.466 nan 8.190 nan 0.000 0.428 252 L N 3.136 124.234 121.223 -0.210 0.000 2.466 252 L HA 0.886 5.378 4.340 0.254 0.000 0.258 252 L C -0.642 176.331 176.870 0.170 0.000 0.973 252 L CA -0.011 54.870 54.840 0.068 0.000 0.826 252 L CB 2.252 44.287 42.059 -0.041 0.000 1.372 252 L HN 0.985 nan 8.230 nan 0.000 0.409 253 S N 2.568 118.481 115.700 0.355 0.000 2.478 253 S HA 0.677 5.300 4.470 0.254 0.000 0.312 253 S C -1.040 173.628 174.600 0.114 0.000 1.094 253 S CA -0.426 57.969 58.200 0.326 0.000 1.081 253 S CB 1.030 64.462 63.200 0.387 0.000 1.007 253 S HN 0.766 nan 8.310 nan 0.000 0.475 254 Q N 1.802 121.629 119.800 0.044 0.000 2.345 254 Q HA 0.632 5.125 4.340 0.254 0.000 0.268 254 Q C -1.181 174.744 176.000 -0.125 0.000 1.054 254 Q CA -0.663 55.077 55.803 -0.105 0.000 0.835 254 Q CB 2.149 30.784 28.738 -0.171 0.000 1.339 254 Q HN 0.632 nan 8.270 nan 0.000 0.447 255 S N 1.166 116.699 115.700 -0.280 0.000 2.541 255 S HA 0.440 5.063 4.470 0.254 0.000 0.280 255 S C -1.131 173.246 174.600 -0.371 0.000 1.112 255 S CA -0.381 57.685 58.200 -0.222 0.000 0.925 255 S CB 0.687 63.740 63.200 -0.245 0.000 1.067 255 S HN 0.658 nan 8.310 nan 0.000 0.479 256 Y N 2.643 122.886 120.300 -0.095 0.000 2.507 256 Y HA 0.387 5.097 4.550 0.267 0.000 0.254 256 Y C 2.144 177.915 175.900 -0.216 0.000 1.171 256 Y CA 0.231 58.267 58.100 -0.107 0.000 1.238 256 Y CB -0.069 38.359 38.460 -0.054 0.000 1.148 256 Y HN 0.851 nan 8.280 nan 0.000 0.525 257 A N 0.658 123.365 122.820 -0.188 0.000 1.892 257 A HA -0.260 4.213 4.320 0.254 0.000 0.218 257 A C 1.953 179.034 177.584 -0.838 0.000 1.188 257 A CA 2.217 53.990 52.037 -0.440 0.000 0.631 257 A CB -0.206 18.629 19.000 -0.275 0.000 0.822 257 A HN 0.320 nan 8.150 nan 0.000 0.447 258 K N 0.006 120.080 120.400 -0.543 0.000 2.121 258 K HA -0.003 4.469 4.320 0.254 0.000 0.203 258 K C 1.694 178.163 176.600 -0.218 0.000 1.041 258 K CA 1.231 57.212 56.287 -0.510 0.000 0.969 258 K CB -0.484 31.662 32.500 -0.590 0.000 0.799 258 K HN 0.824 nan 8.250 nan 0.000 0.456 259 N N 0.438 119.114 118.700 -0.041 0.000 2.205 259 N HA -0.177 4.715 4.740 0.254 0.000 0.186 259 N C 1.401 177.167 175.510 0.427 0.000 1.015 259 N CA 1.163 54.382 53.050 0.282 0.000 0.862 259 N CB -0.096 38.606 38.487 0.359 0.000 0.986 259 N HN 0.128 nan 8.380 nan 0.000 0.429 260 M N -0.755 118.981 119.600 0.226 0.000 2.306 260 M HA 0.238 4.870 4.480 0.254 0.000 0.292 260 M C 0.657 176.968 176.300 0.020 0.000 1.018 260 M CA 0.090 55.502 55.300 0.187 0.000 1.007 260 M CB 1.289 33.898 32.600 0.015 0.000 1.510 260 M HN 0.299 nan 8.290 nan 0.000 0.537 261 G N 2.115 110.847 108.800 -0.112 0.000 2.273 261 G HA2 -0.242 3.870 3.960 0.254 0.000 0.280 261 G HA3 -0.242 3.870 3.960 0.254 0.000 0.280 261 G C 0.259 175.030 174.900 -0.215 0.000 1.047 261 G CA -0.022 44.945 45.100 -0.223 0.000 0.869 261 G HN 0.503 nan 8.290 nan 0.000 0.502 262 L N -0.613 120.442 121.223 -0.280 0.000 2.653 262 L HA 0.218 4.710 4.340 0.254 0.000 0.232 262 L C 2.331 179.145 176.870 -0.092 0.000 1.169 262 L CA -0.681 54.077 54.840 -0.138 0.000 0.951 262 L CB -0.495 41.500 42.059 -0.108 0.000 1.181 262 L HN 0.370 nan 8.230 nan 0.000 0.460 263 Y N 1.042 121.350 120.300 0.015 0.000 1.788 263 Y HA -0.424 4.278 4.550 0.254 0.000 0.174 263 Y C 2.410 178.311 175.900 0.001 0.000 1.066 263 Y CA 2.007 60.114 58.100 0.012 0.000 0.851 263 Y CB -1.458 37.019 38.460 0.028 0.000 0.703 263 Y HN 0.272 nan 8.280 nan 0.000 0.602 264 G N -1.030 107.878 108.800 0.179 0.000 2.848 264 G HA2 -0.054 4.058 3.960 0.254 0.000 0.208 264 G HA3 -0.054 4.058 3.960 0.254 0.000 0.208 264 G C 1.244 176.159 174.900 0.026 0.000 1.152 264 G CA 0.482 45.633 45.100 0.084 0.000 0.789 264 G HN 0.369 nan 8.290 nan 0.000 0.531 265 E N 0.621 120.822 120.200 0.003 0.000 2.371 265 E HA -0.005 4.497 4.350 0.254 0.000 0.194 265 E C 0.429 176.990 176.600 -0.065 0.000 1.012 265 E CA 0.026 56.400 56.400 -0.044 0.000 0.860 265 E CB 0.123 29.779 29.700 -0.074 0.000 0.811 265 E HN 0.169 nan 8.360 nan 0.000 0.502 266 R N -0.480 119.995 120.500 -0.042 0.000 2.983 266 R HA -0.145 4.347 4.340 0.254 0.000 0.272 266 R C -0.544 175.717 176.300 -0.065 0.000 0.926 266 R CA 0.775 56.849 56.100 -0.043 0.000 0.667 266 R CB -2.971 27.294 30.300 -0.057 0.000 1.540 266 R HN 0.152 nan 8.270 nan 0.000 0.467 267 A N 0.420 123.219 122.820 -0.035 0.000 2.303 267 A HA 0.885 5.357 4.320 0.254 0.000 0.320 267 A C 0.616 178.359 177.584 0.265 0.000 1.192 267 A CA 0.305 52.329 52.037 -0.022 0.000 0.821 267 A CB 1.985 20.881 19.000 -0.173 0.000 1.188 267 A HN 0.866 nan 8.150 nan 0.000 0.492 268 G N -0.414 108.619 108.800 0.387 0.000 2.550 268 G HA2 0.837 4.950 3.960 0.254 0.000 0.293 268 G HA3 0.837 4.950 3.960 0.254 0.000 0.293 268 G C -1.055 174.104 174.900 0.432 0.000 1.402 268 G CA 0.204 45.559 45.100 0.425 0.000 0.784 268 G HN 1.940 nan 8.290 nan 0.000 0.482 269 A N -1.043 121.944 122.820 0.278 0.000 2.606 269 A HA 0.801 5.273 4.320 0.254 0.000 0.293 269 A C -2.169 175.557 177.584 0.235 0.000 1.082 269 A CA -0.584 51.589 52.037 0.227 0.000 0.685 269 A CB 1.823 20.872 19.000 0.081 0.000 1.284 269 A HN 1.816 nan 8.150 nan 0.000 0.408 270 F N 1.136 121.128 119.950 0.071 0.000 2.493 270 F HA 0.743 5.422 4.527 0.253 0.000 0.329 270 F C -0.318 175.484 175.800 0.004 0.000 1.126 270 F CA -0.078 57.952 58.000 0.050 0.000 0.937 270 F CB 2.152 41.187 39.000 0.059 0.000 1.146 270 F HN 0.512 nan 8.300 nan 0.000 0.442 271 T N 5.364 119.394 114.554 -0.874 0.000 2.893 271 T HA 0.661 5.164 4.350 0.254 0.000 0.291 271 T C -1.276 172.910 174.700 -0.856 0.000 1.028 271 T CA -0.635 61.071 62.100 -0.657 0.000 0.995 271 T CB 1.937 70.623 68.868 -0.303 0.000 1.051 271 T HN 0.345 nan 8.240 nan 0.000 0.470 272 V N 3.816 123.421 119.914 -0.514 0.000 2.487 272 V HA 0.452 4.724 4.120 0.254 0.000 0.298 272 V C -0.437 175.580 176.094 -0.129 0.000 1.028 272 V CA -0.976 61.127 62.300 -0.328 0.000 0.860 272 V CB 1.582 33.244 31.823 -0.268 0.000 0.991 272 V HN 0.734 nan 8.190 nan 0.000 0.427 273 I N 3.999 124.528 120.570 -0.068 0.000 2.312 273 I HA 0.360 4.682 4.170 0.254 0.000 0.291 273 I C 0.297 176.422 176.117 0.014 0.000 1.031 273 I CA 0.232 61.529 61.300 -0.004 0.000 1.293 273 I CB 0.735 38.734 38.000 -0.002 0.000 1.403 273 I HN 0.617 nan 8.210 nan 0.000 0.484 274 C N 5.342 124.649 119.300 0.012 0.000 2.451 274 C HA 0.407 5.020 4.460 0.254 0.000 0.391 274 C C 2.213 177.210 174.990 0.011 0.000 1.286 274 C CA -0.703 58.325 59.018 0.017 0.000 1.935 274 C CB 1.689 29.427 27.740 -0.003 0.000 2.188 274 C HN 0.864 nan 8.230 nan 0.000 0.523 275 R N 0.766 121.274 120.500 0.013 0.000 2.081 275 R HA -0.060 4.433 4.340 0.254 0.000 0.235 275 R C -0.135 176.159 176.300 -0.010 0.000 1.131 275 R CA 2.341 58.443 56.100 0.005 0.000 0.960 275 R CB 0.003 30.308 30.300 0.009 0.000 0.856 275 R HN 0.982 nan 8.270 nan 0.000 0.436 276 D N -4.080 116.307 120.400 -0.022 0.000 2.692 276 D HA 0.246 5.038 4.640 0.254 0.000 0.303 276 D C -0.091 176.171 176.300 -0.064 0.000 1.278 276 D CA -0.139 53.837 54.000 -0.039 0.000 0.852 276 D CB 0.464 41.245 40.800 -0.033 0.000 1.375 276 D HN -0.073 nan 8.370 nan 0.000 0.453 277 A N -0.422 122.347 122.820 -0.085 0.000 1.972 277 A HA -0.195 4.277 4.320 0.254 0.000 0.219 277 A C 1.797 179.322 177.584 -0.099 0.000 1.169 277 A CA 1.821 53.785 52.037 -0.121 0.000 0.635 277 A CB -0.877 18.039 19.000 -0.140 0.000 0.810 277 A HN 0.625 nan 8.150 nan 0.000 0.446 278 E N 0.337 120.496 120.200 -0.069 0.000 2.012 278 E HA -0.270 4.233 4.350 0.254 0.000 0.197 278 E C 1.975 178.544 176.600 -0.053 0.000 1.007 278 E CA 1.790 58.157 56.400 -0.055 0.000 0.816 278 E CB -0.420 29.257 29.700 -0.038 0.000 0.762 278 E HN 0.741 nan 8.360 nan 0.000 0.451 279 E N -0.181 119.995 120.200 -0.041 0.000 2.130 279 E HA -0.215 4.288 4.350 0.254 0.000 0.196 279 E C 1.930 178.502 176.600 -0.047 0.000 0.998 279 E CA 1.195 57.577 56.400 -0.030 0.000 0.806 279 E CB -0.165 29.529 29.700 -0.010 0.000 0.738 279 E HN 0.331 nan 8.360 nan 0.000 0.459 280 A N 1.459 124.235 122.820 -0.074 0.000 1.933 280 A HA -0.204 4.268 4.320 0.254 0.000 0.218 280 A C 1.980 179.499 177.584 -0.109 0.000 1.175 280 A CA 1.584 53.557 52.037 -0.106 0.000 0.628 280 A CB -0.333 18.567 19.000 -0.167 0.000 0.814 280 A HN 0.145 nan 8.150 nan 0.000 0.444 281 K N -0.327 120.013 120.400 -0.100 0.000 2.147 281 K HA -0.112 4.360 4.320 0.254 0.000 0.205 281 K C 2.126 178.686 176.600 -0.068 0.000 1.049 281 K CA 1.185 57.420 56.287 -0.087 0.000 0.936 281 K CB -0.239 32.214 32.500 -0.079 0.000 0.722 281 K HN 0.451 nan 8.250 nan 0.000 0.446 282 R N 0.778 121.242 120.500 -0.060 0.000 2.066 282 R HA -0.061 4.432 4.340 0.254 0.000 0.232 282 R C 2.452 178.711 176.300 -0.067 0.000 1.131 282 R CA 1.043 57.110 56.100 -0.055 0.000 0.955 282 R CB -0.465 29.807 30.300 -0.046 0.000 0.851 282 R HN -0.046 nan 8.270 nan 0.000 0.432 283 V N 1.273 121.147 119.914 -0.066 0.000 2.343 283 V HA -0.257 4.015 4.120 0.254 0.000 0.247 283 V C 2.306 178.334 176.094 -0.110 0.000 1.051 283 V CA 1.928 64.180 62.300 -0.079 0.000 1.036 283 V CB -0.495 31.284 31.823 -0.074 0.000 0.654 283 V HN 0.413 nan 8.190 nan 0.000 0.451 284 E N 0.529 120.671 120.200 -0.097 0.000 2.085 284 E HA -0.262 4.240 4.350 0.254 0.000 0.194 284 E C 2.394 178.970 176.600 -0.041 0.000 0.994 284 E CA 1.664 58.018 56.400 -0.075 0.000 0.801 284 E CB -0.165 29.492 29.700 -0.072 0.000 0.743 284 E HN 0.708 nan 8.360 nan 0.000 0.453 285 S N 0.143 115.821 115.700 -0.037 0.000 2.370 285 S HA -0.213 4.409 4.470 0.254 0.000 0.226 285 S C 1.957 176.566 174.600 0.016 0.000 1.033 285 S CA 1.178 59.369 58.200 -0.014 0.000 1.011 285 S CB -0.243 62.947 63.200 -0.017 0.000 0.852 285 S HN 0.267 nan 8.310 nan 0.000 0.457 286 Q N 0.954 120.765 119.800 0.019 0.000 2.172 286 Q HA 0.151 4.643 4.340 0.254 0.000 0.200 286 Q C 2.412 178.520 176.000 0.181 0.000 0.964 286 Q CA 0.902 56.773 55.803 0.112 0.000 0.855 286 Q CB -0.584 28.160 28.738 0.010 0.000 0.918 286 Q HN 0.580 nan 8.270 nan 0.000 0.444 287 L N 0.606 121.884 121.223 0.092 0.000 2.046 287 L HA -0.219 4.274 4.340 0.254 0.000 0.208 287 L C 2.357 179.261 176.870 0.056 0.000 1.077 287 L CA 1.366 56.251 54.840 0.076 0.000 0.747 287 L CB -0.299 41.753 42.059 -0.010 0.000 0.896 287 L HN 0.165 nan 8.230 nan 0.000 0.432 288 K N 0.074 120.491 120.400 0.028 0.000 2.097 288 K HA -0.122 4.350 4.320 0.254 0.000 0.206 288 K C 1.985 178.580 176.600 -0.007 0.000 1.049 288 K CA 1.206 57.493 56.287 -0.000 0.000 0.933 288 K CB -0.126 32.370 32.500 -0.006 0.000 0.717 288 K HN 0.259 nan 8.250 nan 0.000 0.442 289 I N 0.624 121.213 120.570 0.033 0.000 2.493 289 I HA -0.223 4.099 4.170 0.254 0.000 0.254 289 I C 2.083 178.219 176.117 0.032 0.000 1.160 289 I CA 0.588 61.911 61.300 0.037 0.000 1.445 289 I CB -0.029 38.018 38.000 0.078 0.000 1.086 289 I HN 0.130 nan 8.210 nan 0.000 0.433 290 L N 0.520 121.779 121.223 0.061 0.000 2.162 290 L HA 0.016 4.509 4.340 0.254 0.000 0.205 290 L C 2.145 178.990 176.870 -0.042 0.000 1.086 290 L CA 1.615 56.485 54.840 0.050 0.000 0.778 290 L CB -0.151 41.996 42.059 0.147 0.000 0.928 290 L HN 0.051 nan 8.230 nan 0.000 0.446 291 I N -0.930 119.585 120.570 -0.091 0.000 2.353 291 I HA -0.198 4.125 4.170 0.254 0.000 0.248 291 I C 2.629 178.516 176.117 -0.384 0.000 1.119 291 I CA 0.781 61.918 61.300 -0.273 0.000 1.417 291 I CB -0.256 37.594 38.000 -0.251 0.000 1.078 291 I HN 0.210 nan 8.210 nan 0.000 0.421 292 R N 1.147 121.511 120.500 -0.227 0.000 2.096 292 R HA -0.167 4.326 4.340 0.254 0.000 0.240 292 R C -0.807 175.380 176.300 -0.189 0.000 1.139 292 R CA 1.815 57.791 56.100 -0.208 0.000 0.952 292 R CB -1.025 29.198 30.300 -0.128 0.000 0.854 292 R HN 0.259 nan 8.270 nan 0.000 0.436 293 P HA 0.017 nan 4.420 nan 0.000 0.253 293 P C 0.490 177.737 177.300 -0.089 0.000 1.260 293 P CA 0.988 64.034 63.100 -0.091 0.000 0.800 293 P CB 0.170 31.837 31.700 -0.055 0.000 1.162 294 M N -1.502 118.000 119.600 -0.163 0.000 2.556 294 M HA 0.072 4.704 4.480 0.254 0.000 0.259 294 M C 0.835 177.135 176.300 -0.000 0.000 1.175 294 M CA 1.385 56.631 55.300 -0.091 0.000 1.202 294 M CB 0.276 32.799 32.600 -0.129 0.000 1.298 294 M HN -0.032 nan 8.290 nan 0.000 0.492 295 Y N -4.634 115.653 120.300 -0.021 0.000 2.926 295 Y HA 0.550 5.252 4.550 0.254 0.000 0.279 295 Y C 0.892 176.764 175.900 -0.047 0.000 1.035 295 Y CA 0.031 58.116 58.100 -0.025 0.000 1.268 295 Y CB -0.102 38.350 38.460 -0.014 0.000 1.392 295 Y HN 0.163 nan 8.280 nan 0.000 0.585 296 S N 1.081 116.644 115.700 -0.228 0.000 3.467 296 S HA -0.306 4.316 4.470 0.254 0.000 0.248 296 S C -0.162 174.339 174.600 -0.164 0.000 1.578 296 S CA 2.043 60.128 58.200 -0.191 0.000 3.513 296 S CB -1.633 61.464 63.200 -0.171 0.000 0.732 296 S HN 1.003 nan 8.310 nan 0.000 0.470 297 N N 1.873 120.582 118.700 0.015 0.000 2.396 297 N HA 0.708 5.601 4.740 0.254 0.000 0.275 297 N C -3.339 172.352 175.510 0.303 0.000 1.218 297 N CA -1.498 51.615 53.050 0.106 0.000 0.812 297 N CB 1.650 40.129 38.487 -0.013 0.000 1.592 297 N HN 0.320 nan 8.380 nan 0.000 0.480 298 P HA 0.370 nan 4.420 nan 0.000 0.281 298 P C -2.662 174.658 177.300 0.033 0.000 1.249 298 P CA -1.353 61.826 63.100 0.132 0.000 0.810 298 P CB -0.173 31.605 31.700 0.129 0.000 1.008 299 P HA 0.042 nan 4.420 nan 0.000 0.263 299 P C 1.157 178.405 177.300 -0.087 0.000 1.195 299 P CA 0.182 63.249 63.100 -0.055 0.000 0.762 299 P CB 0.157 31.804 31.700 -0.089 0.000 0.799 300 M N 2.227 121.788 119.600 -0.066 0.000 2.288 300 M HA -0.122 4.511 4.480 0.254 0.000 0.266 300 M C 1.392 177.607 176.300 -0.142 0.000 1.072 300 M CA 1.529 56.770 55.300 -0.098 0.000 1.132 300 M CB -0.846 31.722 32.600 -0.053 0.000 1.386 300 M HN 0.057 nan 8.290 nan 0.000 0.432 301 N N 1.371 120.001 118.700 -0.117 0.000 2.021 301 N HA -0.134 4.759 4.740 0.254 0.000 0.198 301 N C 1.945 177.350 175.510 -0.176 0.000 1.041 301 N CA 2.846 55.822 53.050 -0.123 0.000 0.862 301 N CB -0.769 37.666 38.487 -0.087 0.000 1.048 301 N HN 0.541 nan 8.380 nan 0.000 0.427 302 G N -0.653 108.026 108.800 -0.202 0.000 2.442 302 G HA2 -0.177 3.936 3.960 0.254 0.000 0.219 302 G HA3 -0.177 3.936 3.960 0.254 0.000 0.219 302 G C 1.518 176.160 174.900 -0.431 0.000 1.141 302 G CA 1.137 46.080 45.100 -0.260 0.000 0.763 302 G HN 0.527 nan 8.290 nan 0.000 0.554 303 A N 0.537 123.010 122.820 -0.578 0.000 1.929 303 A HA 0.096 4.569 4.320 0.254 0.000 0.216 303 A C 2.411 179.696 177.584 -0.499 0.000 1.176 303 A CA 1.388 52.847 52.037 -0.963 0.000 0.628 303 A CB -0.334 18.025 19.000 -1.068 0.000 0.816 303 A HN 0.332 nan 8.150 nan 0.000 0.444 304 R N -0.495 119.823 120.500 -0.304 0.000 2.081 304 R HA -0.073 4.419 4.340 0.254 0.000 0.235 304 R C 1.968 178.167 176.300 -0.168 0.000 1.131 304 R CA 1.683 57.676 56.100 -0.179 0.000 0.960 304 R CB -0.467 29.754 30.300 -0.132 0.000 0.856 304 R HN 0.580 nan 8.270 nan 0.000 0.436 305 I N 0.213 120.665 120.570 -0.197 0.000 2.179 305 I HA -0.252 4.070 4.170 0.254 0.000 0.242 305 I C 2.555 178.540 176.117 -0.219 0.000 1.088 305 I CA 1.318 62.511 61.300 -0.180 0.000 1.357 305 I CB -0.384 37.514 38.000 -0.169 0.000 1.051 305 I HN 0.198 nan 8.210 nan 0.000 0.409 306 A N -0.471 122.173 122.820 -0.294 0.000 1.969 306 A HA -0.201 4.272 4.320 0.254 0.000 0.218 306 A C 2.463 179.908 177.584 -0.230 0.000 1.169 306 A CA 2.008 53.834 52.037 -0.352 0.000 0.635 306 A CB -0.676 18.002 19.000 -0.536 0.000 0.810 306 A HN 0.380 nan 8.150 nan 0.000 0.445 307 S N -0.664 114.968 115.700 -0.112 0.000 2.348 307 S HA -0.138 4.484 4.470 0.254 0.000 0.221 307 S C 1.907 176.464 174.600 -0.073 0.000 1.033 307 S CA 1.508 59.689 58.200 -0.033 0.000 1.010 307 S CB -0.406 62.804 63.200 0.017 0.000 0.891 307 S HN 0.360 nan 8.310 nan 0.000 0.442 308 L N 1.667 122.839 121.223 -0.085 0.000 2.043 308 L HA -0.049 4.443 4.340 0.254 0.000 0.212 308 L C 2.112 178.936 176.870 -0.077 0.000 1.075 308 L CA 1.649 56.447 54.840 -0.069 0.000 0.752 308 L CB -1.050 40.967 42.059 -0.070 0.000 0.891 308 L HN 0.422 nan 8.230 nan 0.000 0.432 309 I N -1.494 118.999 120.570 -0.128 0.000 2.202 309 I HA -0.322 4.001 4.170 0.254 0.000 0.242 309 I C 2.268 178.306 176.117 -0.132 0.000 1.091 309 I CA 1.020 62.233 61.300 -0.146 0.000 1.368 309 I CB -0.148 37.688 38.000 -0.273 0.000 1.058 309 I HN 0.191 nan 8.210 nan 0.000 0.410 310 L N 0.208 121.321 121.223 -0.183 0.000 2.141 310 L HA -0.145 4.348 4.340 0.254 0.000 0.209 310 L C 1.722 178.565 176.870 -0.045 0.000 1.094 310 L CA 1.010 55.777 54.840 -0.122 0.000 0.763 310 L CB -0.575 41.394 42.059 -0.151 0.000 0.908 310 L HN 0.304 nan 8.230 nan 0.000 0.437 311 N N -1.165 117.509 118.700 -0.042 0.000 2.336 311 N HA 0.015 4.907 4.740 0.254 0.000 0.189 311 N C 0.038 175.546 175.510 -0.004 0.000 1.113 311 N CA 0.417 53.458 53.050 -0.015 0.000 0.858 311 N CB 0.519 39.001 38.487 -0.010 0.000 0.970 311 N HN 0.129 nan 8.380 nan 0.000 0.471 312 T N 2.351 116.901 114.554 -0.005 0.000 2.893 312 T HA 0.217 4.720 4.350 0.254 0.000 0.324 312 T C -1.736 172.978 174.700 0.022 0.000 1.082 312 T CA -1.523 60.580 62.100 0.005 0.000 0.983 312 T CB 2.426 71.293 68.868 -0.002 0.000 1.005 312 T HN -0.060 nan 8.240 nan 0.000 0.475 313 P HA -0.265 nan 4.420 nan 0.000 0.222 313 P C 1.388 178.714 177.300 0.044 0.000 1.159 313 P CA 1.322 64.444 63.100 0.036 0.000 0.920 313 P CB 0.407 32.124 31.700 0.028 0.000 0.793 314 E N -0.499 119.722 120.200 0.035 0.000 2.058 314 E HA -0.166 4.336 4.350 0.254 0.000 0.194 314 E C 2.021 178.653 176.600 0.053 0.000 0.997 314 E CA 1.159 57.582 56.400 0.038 0.000 0.801 314 E CB -0.708 29.008 29.700 0.027 0.000 0.746 314 E HN 0.143 nan 8.360 nan 0.000 0.450 315 L N 0.174 121.427 121.223 0.050 0.000 2.109 315 L HA -0.062 4.431 4.340 0.254 0.000 0.207 315 L C 2.894 179.842 176.870 0.130 0.000 1.086 315 L CA 1.198 56.078 54.840 0.067 0.000 0.760 315 L CB -0.482 41.595 42.059 0.029 0.000 0.910 315 L HN 0.166 nan 8.230 nan 0.000 0.437 316 R N 1.133 121.711 120.500 0.130 0.000 2.092 316 R HA -0.215 4.277 4.340 0.254 0.000 0.231 316 R C 2.292 178.732 176.300 0.233 0.000 1.119 316 R CA 1.637 57.877 56.100 0.233 0.000 0.970 316 R CB -0.049 30.356 30.300 0.175 0.000 0.864 316 R HN 0.178 nan 8.270 nan 0.000 0.440 317 K N 0.641 121.120 120.400 0.131 0.000 2.057 317 K HA -0.215 4.257 4.320 0.254 0.000 0.207 317 K C 1.993 178.644 176.600 0.085 0.000 1.049 317 K CA 1.958 58.296 56.287 0.085 0.000 0.931 317 K CB -0.057 32.475 32.500 0.054 0.000 0.714 317 K HN 0.258 nan 8.250 nan 0.000 0.440 318 E N -0.605 119.660 120.200 0.108 0.000 2.110 318 E HA -0.220 4.282 4.350 0.254 0.000 0.193 318 E C 1.703 178.396 176.600 0.155 0.000 0.988 318 E CA 1.308 57.773 56.400 0.107 0.000 0.804 318 E CB -0.231 29.530 29.700 0.101 0.000 0.745 318 E HN 0.501 nan 8.360 nan 0.000 0.458 319 W N 1.254 122.566 121.300 0.020 0.000 2.355 319 W HA -0.163 4.650 4.660 0.255 0.000 0.309 319 W C 1.583 178.119 176.519 0.029 0.000 1.206 319 W CA 1.482 58.843 57.345 0.026 0.000 1.284 319 W CB -0.512 28.964 29.460 0.026 0.000 1.145 319 W HN 0.068 nan 8.180 nan 0.000 0.502 320 L N 0.011 121.134 121.223 -0.167 0.000 2.083 320 L HA -0.245 4.247 4.340 0.254 0.000 0.209 320 L C 2.313 179.031 176.870 -0.254 0.000 1.083 320 L CA 1.265 55.870 54.840 -0.392 0.000 0.752 320 L CB -1.316 40.610 42.059 -0.220 0.000 0.899 320 L HN -0.125 nan 8.230 nan 0.000 0.433 321 V N -0.122 119.726 119.914 -0.110 0.000 2.358 321 V HA -0.251 4.022 4.120 0.254 0.000 0.246 321 V C 2.387 178.437 176.094 -0.073 0.000 1.047 321 V CA 1.764 64.021 62.300 -0.073 0.000 1.035 321 V CB -0.415 31.396 31.823 -0.020 0.000 0.658 321 V HN 0.463 nan 8.190 nan 0.000 0.452 322 E N -0.397 119.781 120.200 -0.036 0.000 2.072 322 E HA -0.191 4.312 4.350 0.254 0.000 0.191 322 E C 2.288 178.859 176.600 -0.047 0.000 0.985 322 E CA 1.421 57.837 56.400 0.027 0.000 0.801 322 E CB -0.307 29.487 29.700 0.155 0.000 0.750 322 E HN 0.434 nan 8.360 nan 0.000 0.452 323 V N 1.779 121.581 119.914 -0.186 0.000 2.343 323 V HA -0.284 3.989 4.120 0.254 0.000 0.247 323 V C 2.382 178.338 176.094 -0.229 0.000 1.051 323 V CA 2.233 64.404 62.300 -0.215 0.000 1.036 323 V CB -0.231 31.364 31.823 -0.379 0.000 0.654 323 V HN 0.156 nan 8.190 nan 0.000 0.451 324 K N -0.081 120.182 120.400 -0.229 0.000 2.103 324 K HA -0.130 4.342 4.320 0.254 0.000 0.207 324 K C 2.007 178.508 176.600 -0.165 0.000 1.048 324 K CA 1.906 58.081 56.287 -0.188 0.000 0.930 324 K CB -0.804 31.602 32.500 -0.157 0.000 0.716 324 K HN 0.559 nan 8.250 nan 0.000 0.444 325 G N 0.703 109.420 108.800 -0.138 0.000 2.432 325 G HA2 -0.216 3.897 3.960 0.254 0.000 0.219 325 G HA3 -0.216 3.897 3.960 0.254 0.000 0.219 325 G C 1.402 176.207 174.900 -0.158 0.000 1.135 325 G CA 0.841 45.871 45.100 -0.117 0.000 0.767 325 G HN 0.243 nan 8.290 nan 0.000 0.550 326 M N 0.611 120.061 119.600 -0.250 0.000 2.123 326 M HA 0.084 4.716 4.480 0.254 0.000 0.263 326 M C 3.072 179.123 176.300 -0.414 0.000 1.069 326 M CA 1.299 56.343 55.300 -0.427 0.000 1.133 326 M CB -0.168 31.999 32.600 -0.722 0.000 1.356 326 M HN 0.290 nan 8.290 nan 0.000 0.415 327 A N 0.341 122.886 122.820 -0.457 0.000 1.933 327 A HA -0.180 4.293 4.320 0.254 0.000 0.218 327 A C 1.678 179.121 177.584 -0.234 0.000 1.175 327 A CA 1.913 53.695 52.037 -0.425 0.000 0.628 327 A CB -0.681 18.114 19.000 -0.341 0.000 0.814 327 A HN 0.374 nan 8.150 nan 0.000 0.444 328 D N -0.761 119.534 120.400 -0.175 0.000 2.117 328 D HA -0.136 4.657 4.640 0.254 0.000 0.197 328 D C 2.082 178.328 176.300 -0.089 0.000 0.987 328 D CA 1.141 55.072 54.000 -0.115 0.000 0.829 328 D CB -0.317 40.426 40.800 -0.094 0.000 0.961 328 D HN 0.488 nan 8.370 nan 0.000 0.460 329 R N 0.063 120.519 120.500 -0.073 0.000 2.081 329 R HA -0.122 4.371 4.340 0.254 0.000 0.235 329 R C 2.140 178.417 176.300 -0.039 0.000 1.131 329 R CA 0.814 56.893 56.100 -0.034 0.000 0.960 329 R CB -0.232 30.081 30.300 0.021 0.000 0.856 329 R HN 0.064 nan 8.270 nan 0.000 0.436 330 I N 0.921 121.463 120.570 -0.047 0.000 2.179 330 I HA -0.247 4.075 4.170 0.254 0.000 0.242 330 I C 2.170 178.244 176.117 -0.072 0.000 1.088 330 I CA 1.266 62.529 61.300 -0.062 0.000 1.357 330 I CB -0.277 37.664 38.000 -0.097 0.000 1.051 330 I HN 0.183 nan 8.210 nan 0.000 0.409 331 I N -0.151 120.368 120.570 -0.086 0.000 2.194 331 I HA -0.387 3.936 4.170 0.254 0.000 0.246 331 I C 2.689 178.773 176.117 -0.055 0.000 1.093 331 I CA 1.864 63.123 61.300 -0.068 0.000 1.355 331 I CB -0.430 37.526 38.000 -0.073 0.000 1.046 331 I HN 0.338 nan 8.210 nan 0.000 0.413 332 S N 0.629 116.295 115.700 -0.056 0.000 2.382 332 S HA -0.201 4.422 4.470 0.254 0.000 0.228 332 S C 2.118 176.688 174.600 -0.049 0.000 1.027 332 S CA 0.989 59.160 58.200 -0.049 0.000 0.991 332 S CB -0.171 63.001 63.200 -0.047 0.000 0.823 332 S HN 0.253 nan 8.310 nan 0.000 0.469 333 M N 1.462 121.031 119.600 -0.052 0.000 2.117 333 M HA 0.040 4.672 4.480 0.254 0.000 0.262 333 M C 2.409 178.674 176.300 -0.058 0.000 1.065 333 M CA 1.340 56.607 55.300 -0.055 0.000 1.114 333 M CB -1.298 31.267 32.600 -0.058 0.000 1.361 333 M HN 0.439 nan 8.290 nan 0.000 0.408 334 R N -0.765 119.702 120.500 -0.054 0.000 2.081 334 R HA -0.107 4.385 4.340 0.254 0.000 0.235 334 R C 2.299 178.566 176.300 -0.054 0.000 1.131 334 R CA 1.834 57.902 56.100 -0.052 0.000 0.960 334 R CB -0.808 29.471 30.300 -0.036 0.000 0.856 334 R HN 0.342 nan 8.270 nan 0.000 0.436 335 T N 1.426 115.953 114.554 -0.046 0.000 2.622 335 T HA -0.207 4.296 4.350 0.254 0.000 0.266 335 T C 1.824 176.495 174.700 -0.047 0.000 1.047 335 T CA 1.601 63.677 62.100 -0.040 0.000 1.159 335 T CB -0.176 68.670 68.868 -0.036 0.000 0.863 335 T HN 0.388 nan 8.240 nan 0.000 0.422 336 Q N 0.177 119.946 119.800 -0.051 0.000 2.226 336 Q HA -0.039 4.454 4.340 0.254 0.000 0.204 336 Q C 2.312 178.267 176.000 -0.075 0.000 0.975 336 Q CA 0.892 56.662 55.803 -0.055 0.000 0.866 336 Q CB -0.315 28.395 28.738 -0.047 0.000 0.915 336 Q HN 0.349 nan 8.270 nan 0.000 0.440 337 L N 0.037 121.204 121.223 -0.094 0.000 2.072 337 L HA -0.108 4.385 4.340 0.254 0.000 0.205 337 L C 2.061 178.825 176.870 -0.178 0.000 1.079 337 L CA 1.262 56.016 54.840 -0.142 0.000 0.752 337 L CB -0.293 41.673 42.059 -0.154 0.000 0.906 337 L HN -0.049 nan 8.230 nan 0.000 0.436 338 V N -0.443 119.394 119.914 -0.130 0.000 2.307 338 V HA -0.247 4.025 4.120 0.254 0.000 0.245 338 V C 2.815 178.869 176.094 -0.068 0.000 1.045 338 V CA 1.769 64.010 62.300 -0.099 0.000 1.024 338 V CB -0.884 30.929 31.823 -0.017 0.000 0.651 338 V HN 0.742 nan 8.190 nan 0.000 0.449 339 S N 0.171 115.840 115.700 -0.052 0.000 2.419 339 S HA -0.242 4.380 4.470 0.254 0.000 0.233 339 S C 1.617 176.185 174.600 -0.053 0.000 1.016 339 S CA 2.155 60.333 58.200 -0.038 0.000 0.974 339 S CB -0.827 62.356 63.200 -0.029 0.000 0.786 339 S HN 0.744 nan 8.310 nan 0.000 0.492 340 N N 0.371 119.024 118.700 -0.078 0.000 2.376 340 N HA 0.241 5.134 4.740 0.254 0.000 0.177 340 N C 1.632 177.076 175.510 -0.111 0.000 1.024 340 N CA 0.779 53.780 53.050 -0.082 0.000 0.893 340 N CB -0.139 38.302 38.487 -0.076 0.000 0.980 340 N HN 0.320 nan 8.380 nan 0.000 0.439 341 L N 1.158 122.285 121.223 -0.160 0.000 2.056 341 L HA -0.116 4.376 4.340 0.254 0.000 0.207 341 L C 2.156 178.965 176.870 -0.102 0.000 1.078 341 L CA 1.192 55.914 54.840 -0.197 0.000 0.749 341 L CB -0.169 41.658 42.059 -0.387 0.000 0.901 341 L HN 0.074 nan 8.230 nan 0.000 0.433 342 K N 0.096 120.476 120.400 -0.033 0.000 2.063 342 K HA -0.240 4.233 4.320 0.254 0.000 0.208 342 K C 2.150 178.722 176.600 -0.048 0.000 1.048 342 K CA 1.458 57.743 56.287 -0.003 0.000 0.928 342 K CB -0.078 32.432 32.500 0.016 0.000 0.713 342 K HN 0.083 nan 8.250 nan 0.000 0.442 343 K N 0.773 121.138 120.400 -0.058 0.000 2.283 343 K HA -0.110 4.363 4.320 0.254 0.000 0.202 343 K C 1.370 177.922 176.600 -0.079 0.000 1.048 343 K CA 0.992 57.245 56.287 -0.056 0.000 0.948 343 K CB 0.290 32.762 32.500 -0.045 0.000 0.742 343 K HN 0.104 nan 8.250 nan 0.000 0.458 344 E N -0.713 119.401 120.200 -0.144 0.000 2.442 344 E HA 0.005 4.508 4.350 0.254 0.000 0.195 344 E C 0.544 176.935 176.600 -0.348 0.000 1.030 344 E CA 0.738 57.010 56.400 -0.214 0.000 0.869 344 E CB 0.612 30.145 29.700 -0.278 0.000 0.857 344 E HN 0.457 nan 8.360 nan 0.000 0.505 345 G N 2.344 110.993 108.800 -0.252 0.000 2.303 345 G HA2 -0.233 3.880 3.960 0.254 0.000 0.260 345 G HA3 -0.233 3.880 3.960 0.254 0.000 0.260 345 G C 0.032 174.821 174.900 -0.186 0.000 1.106 345 G CA 0.543 45.551 45.100 -0.153 0.000 0.900 345 G HN 0.199 nan 8.290 nan 0.000 0.495 346 S N -0.632 114.962 115.700 -0.178 0.000 2.554 346 S HA 0.680 5.303 4.470 0.254 0.000 0.278 346 S C 1.475 176.132 174.600 0.096 0.000 1.242 346 S CA 0.525 58.779 58.200 0.089 0.000 1.051 346 S CB 1.013 64.420 63.200 0.345 0.000 0.986 346 S HN 1.395 nan 8.310 nan 0.000 0.502 347 S N 2.633 118.334 115.700 0.001 0.000 2.539 347 S HA 0.265 4.888 4.470 0.254 0.000 0.221 347 S C 0.126 174.613 174.600 -0.188 0.000 0.987 347 S CA -0.285 57.854 58.200 -0.102 0.000 0.929 347 S CB -0.308 62.795 63.200 -0.161 0.000 0.832 347 S HN 0.797 nan 8.310 nan 0.000 0.492 348 H N 2.006 121.043 119.070 -0.055 0.000 2.505 348 H HA 0.444 5.152 4.556 0.254 0.000 0.355 348 H C 0.159 175.251 175.328 -0.394 0.000 1.179 348 H CA -0.530 55.345 56.048 -0.288 0.000 1.343 348 H CB 0.426 29.841 29.762 -0.578 0.000 1.501 348 H HN 0.117 nan 8.280 nan 0.000 0.569 349 N N 1.638 120.208 118.700 -0.216 0.000 2.475 349 N HA -0.043 4.850 4.740 0.254 0.000 0.267 349 N C -0.935 174.438 175.510 -0.228 0.000 1.169 349 N CA 0.008 52.972 53.050 -0.143 0.000 0.947 349 N CB 0.307 38.761 38.487 -0.055 0.000 1.061 349 N HN 0.578 nan 8.380 nan 0.000 0.466 350 W N 1.871 123.231 121.300 0.099 0.000 2.653 350 W HA 0.180 4.990 4.660 0.250 0.000 0.391 350 W C 1.663 178.103 176.519 -0.131 0.000 0.962 350 W CA -0.450 56.871 57.345 -0.039 0.000 1.900 350 W CB 0.236 29.648 29.460 -0.078 0.000 1.176 350 W HN 0.652 nan 8.180 nan 0.000 0.582 351 Q N 0.623 120.521 119.800 0.163 0.000 2.135 351 Q HA -0.301 4.191 4.340 0.254 0.000 0.204 351 Q C 1.950 178.013 176.000 0.106 0.000 0.981 351 Q CA 2.148 58.017 55.803 0.111 0.000 0.856 351 Q CB -0.989 27.804 28.738 0.092 0.000 0.902 351 Q HN 0.490 nan 8.270 nan 0.000 0.425 352 H N 0.834 119.978 119.070 0.123 0.000 2.460 352 H HA -0.100 4.607 4.556 0.251 0.000 0.297 352 H C 1.814 177.238 175.328 0.160 0.000 1.103 352 H CA 1.402 57.531 56.048 0.135 0.000 1.292 352 H CB -0.593 29.261 29.762 0.153 0.000 1.376 352 H HN 0.399 nan 8.280 nan 0.000 0.531 353 I N 1.884 122.298 120.570 -0.260 0.000 2.676 353 I HA -0.159 4.163 4.170 0.254 0.000 0.259 353 I C 1.980 178.090 176.117 -0.012 0.000 1.194 353 I CA 1.605 62.836 61.300 -0.114 0.000 1.473 353 I CB -0.150 37.757 38.000 -0.155 0.000 1.096 353 I HN 0.407 nan 8.210 nan 0.000 0.443 354 T N -4.339 110.218 114.554 0.005 0.000 3.014 354 T HA 0.081 4.584 4.350 0.254 0.000 0.250 354 T C 1.311 176.033 174.700 0.036 0.000 1.060 354 T CA -0.029 62.079 62.100 0.014 0.000 1.040 354 T CB 0.016 68.888 68.868 0.006 0.000 0.971 354 T HN 0.073 nan 8.240 nan 0.000 0.497 355 D N 1.737 122.176 120.400 0.065 0.000 2.183 355 D HA 0.046 4.838 4.640 0.254 0.000 0.203 355 D C 0.941 177.291 176.300 0.083 0.000 0.969 355 D CA 0.641 54.684 54.000 0.072 0.000 0.842 355 D CB -0.104 40.750 40.800 0.091 0.000 0.957 355 D HN 0.540 nan 8.370 nan 0.000 0.484 356 Q N 0.117 119.983 119.800 0.110 0.000 2.392 356 Q HA 0.344 4.836 4.340 0.254 0.000 0.262 356 Q C -0.188 175.866 176.000 0.089 0.000 1.003 356 Q CA 0.295 56.173 55.803 0.124 0.000 0.888 356 Q CB 1.417 30.258 28.738 0.171 0.000 1.260 356 Q HN 0.121 nan 8.270 nan 0.000 0.435 357 I N 1.011 121.642 120.570 0.101 0.000 2.530 357 I HA 0.614 4.936 4.170 0.254 0.000 0.297 357 I C 0.500 176.654 176.117 0.063 0.000 1.011 357 I CA -0.178 61.168 61.300 0.077 0.000 1.107 357 I CB 1.955 40.017 38.000 0.103 0.000 1.285 357 I HN 0.826 nan 8.210 nan 0.000 0.436 358 G N 4.165 112.972 108.800 0.011 0.000 2.698 358 G HA2 -0.273 3.840 3.960 0.254 0.000 0.225 358 G HA3 -0.273 3.840 3.960 0.254 0.000 0.225 358 G C 0.254 175.107 174.900 -0.078 0.000 1.345 358 G CA 0.151 45.229 45.100 -0.035 0.000 0.871 358 G HN 0.708 nan 8.290 nan 0.000 0.540 359 M N -0.880 118.618 119.600 -0.171 0.000 2.279 359 M HA 0.279 4.911 4.480 0.254 0.000 0.264 359 M C 0.363 176.313 176.300 -0.584 0.000 1.062 359 M CA 1.389 56.472 55.300 -0.360 0.000 1.099 359 M CB -0.105 32.157 32.600 -0.563 0.000 1.394 359 M HN 0.336 nan 8.290 nan 0.000 0.426 360 F N -1.041 118.923 119.950 0.024 0.000 2.458 360 F HA 0.428 5.102 4.527 0.245 0.000 0.330 360 F C -0.202 175.660 175.800 0.103 0.000 1.082 360 F CA -1.306 56.736 58.000 0.069 0.000 0.995 360 F CB 1.259 40.301 39.000 0.071 0.000 1.170 360 F HN -0.165 nan 8.300 nan 0.000 0.478 361 C N 3.795 123.316 119.300 0.367 0.000 2.397 361 C HA 0.569 5.182 4.460 0.254 0.000 0.325 361 C C -1.017 174.217 174.990 0.406 0.000 1.201 361 C CA -0.893 58.309 59.018 0.306 0.000 1.377 361 C CB -0.662 27.187 27.740 0.182 0.000 2.038 361 C HN 0.637 nan 8.230 nan 0.000 0.457 362 F N 5.757 125.794 119.950 0.146 0.000 2.406 362 F HA 0.243 4.928 4.527 0.262 0.000 0.358 362 F C 2.037 177.988 175.800 0.252 0.000 1.161 362 F CA 0.096 58.160 58.000 0.106 0.000 1.185 362 F CB 1.013 39.957 39.000 -0.092 0.000 1.421 362 F HN 0.826 nan 8.300 nan 0.000 0.576 363 T N -0.500 114.191 114.554 0.227 0.000 2.803 363 T HA -0.009 4.494 4.350 0.254 0.000 0.269 363 T C 1.894 176.835 174.700 0.401 0.000 1.052 363 T CA 1.206 63.501 62.100 0.326 0.000 1.136 363 T CB -0.464 68.514 68.868 0.182 0.000 0.864 363 T HN 0.941 nan 8.240 nan 0.000 0.467 364 G N 0.945 109.837 108.800 0.153 0.000 2.175 364 G HA2 -0.199 3.913 3.960 0.254 0.000 0.244 364 G HA3 -0.199 3.913 3.960 0.254 0.000 0.244 364 G C 0.032 174.945 174.900 0.022 0.000 0.982 364 G CA 0.051 45.192 45.100 0.068 0.000 0.641 364 G HN 0.670 nan 8.290 nan 0.000 0.527 365 L N 0.336 121.587 121.223 0.047 0.000 2.485 365 L HA 0.332 4.825 4.340 0.254 0.000 0.275 365 L C 1.003 177.856 176.870 -0.028 0.000 1.207 365 L CA -0.003 54.852 54.840 0.025 0.000 0.855 365 L CB 0.430 42.505 42.059 0.027 0.000 1.114 365 L HN 0.029 nan 8.230 nan 0.000 0.485 366 K N 3.897 124.284 120.400 -0.021 0.000 2.090 366 K HA 0.233 4.705 4.320 0.254 0.000 0.250 366 K C -1.521 175.064 176.600 -0.025 0.000 1.004 366 K CA -1.439 54.831 56.287 -0.027 0.000 0.919 366 K CB 0.375 32.863 32.500 -0.021 0.000 1.045 366 K HN 0.161 nan 8.250 nan 0.000 0.471 367 P HA -0.160 nan 4.420 nan 0.000 0.216 367 P C 0.043 177.336 177.300 -0.011 0.000 1.150 367 P CA 1.386 64.475 63.100 -0.018 0.000 0.843 367 P CB 0.315 32.007 31.700 -0.012 0.000 0.787 368 E N -0.475 119.720 120.200 -0.008 0.000 2.152 368 E HA -0.136 4.366 4.350 0.254 0.000 0.192 368 E C 2.159 178.757 176.600 -0.003 0.000 0.983 368 E CA 0.955 57.352 56.400 -0.005 0.000 0.818 368 E CB -0.738 28.960 29.700 -0.003 0.000 0.758 368 E HN 0.416 nan 8.360 nan 0.000 0.467 369 Q N -0.011 119.787 119.800 -0.004 0.000 2.123 369 Q HA -0.047 4.446 4.340 0.254 0.000 0.199 369 Q C 2.170 178.167 176.000 -0.005 0.000 0.966 369 Q CA 1.120 56.923 55.803 -0.000 0.000 0.845 369 Q CB 0.050 28.790 28.738 0.003 0.000 0.907 369 Q HN 0.150 nan 8.270 nan 0.000 0.439 370 V N 1.096 121.001 119.914 -0.014 0.000 2.358 370 V HA -0.245 4.027 4.120 0.254 0.000 0.246 370 V C 1.927 178.007 176.094 -0.024 0.000 1.047 370 V CA 1.836 64.123 62.300 -0.022 0.000 1.035 370 V CB -0.399 31.409 31.823 -0.025 0.000 0.658 370 V HN 0.332 nan 8.190 nan 0.000 0.452 371 E N -0.239 119.951 120.200 -0.017 0.000 2.085 371 E HA -0.254 4.248 4.350 0.254 0.000 0.194 371 E C 2.476 179.062 176.600 -0.024 0.000 0.994 371 E CA 1.392 57.780 56.400 -0.020 0.000 0.801 371 E CB -0.140 29.554 29.700 -0.010 0.000 0.743 371 E HN 0.394 nan 8.360 nan 0.000 0.453 372 R N 0.312 120.809 120.500 -0.004 0.000 2.073 372 R HA -0.118 4.375 4.340 0.254 0.000 0.234 372 R C 2.390 178.726 176.300 0.059 0.000 1.134 372 R CA 0.998 57.108 56.100 0.015 0.000 0.952 372 R CB -0.214 30.106 30.300 0.034 0.000 0.850 372 R HN 0.189 nan 8.270 nan 0.000 0.433 373 L N -0.179 121.084 121.223 0.065 0.000 2.043 373 L HA -0.247 4.246 4.340 0.254 0.000 0.212 373 L C 2.320 179.211 176.870 0.036 0.000 1.075 373 L CA 1.827 56.731 54.840 0.106 0.000 0.752 373 L CB -0.585 41.463 42.059 -0.017 0.000 0.891 373 L HN 0.355 nan 8.230 nan 0.000 0.432 374 T N -0.964 113.526 114.554 -0.106 0.000 2.668 374 T HA -0.155 4.347 4.350 0.254 0.000 0.262 374 T C 1.931 176.482 174.700 -0.247 0.000 1.045 374 T CA 1.103 63.008 62.100 -0.326 0.000 1.152 374 T CB -0.034 68.647 68.868 -0.312 0.000 0.864 374 T HN 0.070 nan 8.240 nan 0.000 0.419 375 K N 1.477 121.801 120.400 -0.128 0.000 2.002 375 K HA -0.034 4.438 4.320 0.254 0.000 0.209 375 K C 2.357 178.885 176.600 -0.120 0.000 1.048 375 K CA 1.442 57.674 56.287 -0.091 0.000 0.930 375 K CB -0.392 32.071 32.500 -0.061 0.000 0.714 375 K HN 0.545 nan 8.250 nan 0.000 0.438 376 E N -1.074 119.023 120.200 -0.172 0.000 2.076 376 E HA -0.043 4.460 4.350 0.254 0.000 0.190 376 E C 1.424 177.693 176.600 -0.552 0.000 0.979 376 E CA 0.919 57.066 56.400 -0.422 0.000 0.807 376 E CB -0.072 29.221 29.700 -0.678 0.000 0.761 376 E HN 0.267 nan 8.360 nan 0.000 0.454 377 F N 0.055 119.979 119.950 -0.043 0.000 2.704 377 F HA 0.274 4.954 4.527 0.255 0.000 0.304 377 F C 0.649 176.511 175.800 0.102 0.000 1.094 377 F CA -0.191 57.822 58.000 0.023 0.000 1.275 377 F CB 0.644 39.565 39.000 -0.132 0.000 1.073 377 F HN -0.288 nan 8.300 nan 0.000 0.586 378 S N 1.037 116.800 115.700 0.105 0.000 3.672 378 S HA -0.183 4.439 4.470 0.254 0.000 0.319 378 S C 0.031 174.749 174.600 0.197 0.000 1.151 378 S CA 0.107 58.374 58.200 0.111 0.000 0.911 378 S CB -1.976 61.406 63.200 0.302 0.000 0.939 378 S HN 0.306 nan 8.310 nan 0.000 0.524 379 I N 1.877 122.459 120.570 0.020 0.000 2.307 379 I HA 0.351 4.673 4.170 0.254 0.000 0.289 379 I C -0.298 175.781 176.117 -0.063 0.000 1.021 379 I CA -0.448 60.916 61.300 0.107 0.000 1.224 379 I CB 0.717 38.754 38.000 0.062 0.000 1.376 379 I HN 0.130 nan 8.210 nan 0.000 0.470 380 Y N 7.554 127.946 120.300 0.153 0.000 2.328 380 Y HA 0.629 5.331 4.550 0.253 0.000 0.337 380 Y C 0.409 176.343 175.900 0.056 0.000 1.008 380 Y CA -0.675 57.496 58.100 0.119 0.000 1.129 380 Y CB 1.352 39.924 38.460 0.187 0.000 1.185 380 Y HN 0.506 nan 8.280 nan 0.000 0.476 381 M N -0.175 119.513 119.600 0.148 0.000 2.924 381 M HA 0.689 5.322 4.480 0.254 0.000 0.271 381 M C -1.020 175.327 176.300 0.078 0.000 1.280 381 M CA -1.102 54.256 55.300 0.095 0.000 0.813 381 M CB 1.973 34.605 32.600 0.053 0.000 1.658 381 M HN 0.409 nan 8.290 nan 0.000 0.467 382 T N -1.316 113.271 114.554 0.054 0.000 2.913 382 T HA 0.411 4.914 4.350 0.254 0.000 0.287 382 T C 0.725 175.424 174.700 -0.002 0.000 1.008 382 T CA -0.912 61.209 62.100 0.035 0.000 1.067 382 T CB 1.212 70.101 68.868 0.036 0.000 0.996 382 T HN 0.655 nan 8.240 nan 0.000 0.513 383 K N 1.190 121.589 120.400 -0.002 0.000 2.360 383 K HA -0.109 4.364 4.320 0.254 0.000 0.201 383 K C 1.417 177.980 176.600 -0.061 0.000 1.046 383 K CA 1.132 57.407 56.287 -0.021 0.000 0.940 383 K CB -0.460 32.036 32.500 -0.006 0.000 0.748 383 K HN 0.842 nan 8.250 nan 0.000 0.465 384 D N -0.510 119.839 120.400 -0.086 0.000 2.378 384 D HA -0.025 4.768 4.640 0.254 0.000 0.227 384 D C 1.138 177.204 176.300 -0.390 0.000 1.012 384 D CA 0.842 54.730 54.000 -0.186 0.000 0.905 384 D CB -0.240 40.490 40.800 -0.116 0.000 0.895 384 D HN 0.226 nan 8.370 nan 0.000 0.532 385 G N 0.457 109.109 108.800 -0.246 0.000 2.179 385 G HA2 -0.352 3.760 3.960 0.254 0.000 0.260 385 G HA3 -0.352 3.760 3.960 0.254 0.000 0.260 385 G C 0.303 175.055 174.900 -0.245 0.000 0.977 385 G CA 0.084 45.040 45.100 -0.239 0.000 0.641 385 G HN 0.607 nan 8.290 nan 0.000 0.533 386 R N 0.778 121.138 120.500 -0.233 0.000 2.491 386 R HA 0.548 5.040 4.340 0.254 0.000 0.283 386 R C 0.565 176.937 176.300 0.120 0.000 1.072 386 R CA 0.138 56.248 56.100 0.017 0.000 1.048 386 R CB 0.131 30.541 30.300 0.184 0.000 0.983 386 R HN 0.793 nan 8.270 nan 0.000 0.450 387 I N -0.003 120.686 120.570 0.200 0.000 2.689 387 I HA 0.337 4.660 4.170 0.254 0.000 0.299 387 I C -0.760 175.507 176.117 0.249 0.000 1.059 387 I CA -0.735 60.668 61.300 0.172 0.000 1.055 387 I CB 2.378 40.428 38.000 0.084 0.000 1.243 387 I HN 0.476 nan 8.210 nan 0.000 0.425 388 S N 4.235 120.049 115.700 0.190 0.000 2.404 388 S HA 0.301 4.923 4.470 0.254 0.000 0.309 388 S C 0.873 175.459 174.600 -0.024 0.000 1.076 388 S CA -0.643 57.608 58.200 0.085 0.000 1.095 388 S CB 0.972 64.238 63.200 0.109 0.000 0.972 388 S HN 0.573 nan 8.310 nan 0.000 0.484 389 V N 5.637 125.511 119.914 -0.067 0.000 2.568 389 V HA -0.169 4.103 4.120 0.254 0.000 0.253 389 V C 2.780 178.826 176.094 -0.081 0.000 1.072 389 V CA 2.078 64.341 62.300 -0.060 0.000 1.084 389 V CB -1.453 30.338 31.823 -0.053 0.000 0.676 389 V HN 0.958 nan 8.190 nan 0.000 0.469 390 A N 0.832 123.594 122.820 -0.096 0.000 1.978 390 A HA -0.129 4.344 4.320 0.254 0.000 0.220 390 A C 2.302 179.789 177.584 -0.162 0.000 1.170 390 A CA 1.811 53.765 52.037 -0.139 0.000 0.636 390 A CB -0.926 18.015 19.000 -0.099 0.000 0.810 390 A HN 0.567 nan 8.150 nan 0.000 0.448 391 G N -1.111 107.623 108.800 -0.111 0.000 2.848 391 G HA2 0.298 4.411 3.960 0.254 0.000 0.208 391 G HA3 0.298 4.411 3.960 0.254 0.000 0.208 391 G C 0.427 175.281 174.900 -0.078 0.000 1.152 391 G CA 0.598 45.635 45.100 -0.105 0.000 0.789 391 G HN 0.287 nan 8.290 nan 0.000 0.531 392 V N 0.414 120.282 119.914 -0.077 0.000 2.644 392 V HA 0.749 5.021 4.120 0.254 0.000 0.295 392 V C 0.301 176.353 176.094 -0.071 0.000 1.053 392 V CA -0.253 62.014 62.300 -0.055 0.000 0.987 392 V CB 1.227 33.020 31.823 -0.050 0.000 1.006 392 V HN 0.398 nan 8.190 nan 0.000 0.472 393 A N 2.105 124.897 122.820 -0.048 0.000 2.572 393 A HA 0.620 5.092 4.320 0.254 0.000 0.295 393 A C 0.825 178.388 177.584 -0.034 0.000 1.072 393 A CA 0.161 52.167 52.037 -0.053 0.000 0.691 393 A CB 1.455 20.422 19.000 -0.055 0.000 1.291 393 A HN 1.128 nan 8.150 nan 0.000 0.404 394 S N 0.542 116.219 115.700 -0.037 0.000 2.407 394 S HA -0.229 4.393 4.470 0.254 0.000 0.235 394 S C 1.741 176.330 174.600 -0.018 0.000 1.036 394 S CA 2.510 60.693 58.200 -0.028 0.000 1.013 394 S CB -0.698 62.484 63.200 -0.031 0.000 0.820 394 S HN 2.017 nan 8.310 nan 0.000 0.476 395 S N 2.180 117.869 115.700 -0.018 0.000 2.562 395 S HA 0.042 4.664 4.470 0.254 0.000 0.221 395 S C 1.159 175.758 174.600 -0.002 0.000 0.975 395 S CA 0.578 58.770 58.200 -0.013 0.000 0.918 395 S CB -0.576 62.613 63.200 -0.019 0.000 0.772 395 S HN 0.873 nan 8.310 nan 0.000 0.531 396 N N -0.221 118.488 118.700 0.015 0.000 2.113 396 N HA 0.107 5.000 4.740 0.254 0.000 0.223 396 N C 1.093 176.660 175.510 0.095 0.000 1.310 396 N CA 0.360 53.447 53.050 0.061 0.000 0.896 396 N CB -0.172 38.355 38.487 0.067 0.000 1.097 396 N HN 0.159 nan 8.380 nan 0.000 0.507 397 V N 0.714 120.649 119.914 0.035 0.000 2.469 397 V HA -0.054 4.219 4.120 0.254 0.000 0.251 397 V C 1.946 178.048 176.094 0.014 0.000 1.064 397 V CA 2.476 64.779 62.300 0.006 0.000 1.066 397 V CB -1.031 30.776 31.823 -0.027 0.000 0.667 397 V HN 0.440 nan 8.190 nan 0.000 0.461 398 G N -1.596 107.230 108.800 0.044 0.000 2.421 398 G HA2 -0.340 3.773 3.960 0.254 0.000 0.216 398 G HA3 -0.340 3.773 3.960 0.254 0.000 0.216 398 G C 1.511 176.478 174.900 0.112 0.000 1.171 398 G CA 1.137 46.268 45.100 0.051 0.000 0.775 398 G HN 0.619 nan 8.290 nan 0.000 0.543 399 Y N 0.989 121.294 120.300 0.009 0.000 2.128 399 Y HA -0.113 4.589 4.550 0.253 0.000 0.284 399 Y C 2.491 178.384 175.900 -0.012 0.000 1.154 399 Y CA 1.586 59.714 58.100 0.046 0.000 1.149 399 Y CB -0.488 38.001 38.460 0.047 0.000 0.976 399 Y HN 0.145 nan 8.280 nan 0.000 0.505 400 L N 0.698 121.909 121.223 -0.020 0.000 2.017 400 L HA -0.089 4.404 4.340 0.254 0.000 0.208 400 L C 2.395 179.102 176.870 -0.272 0.000 1.073 400 L CA 2.279 57.005 54.840 -0.190 0.000 0.745 400 L CB -1.492 40.527 42.059 -0.067 0.000 0.894 400 L HN 0.237 nan 8.230 nan 0.000 0.432 401 A N -1.238 121.475 122.820 -0.178 0.000 1.877 401 A HA -0.310 4.162 4.320 0.254 0.000 0.216 401 A C 2.313 179.782 177.584 -0.191 0.000 1.186 401 A CA 1.802 53.713 52.037 -0.210 0.000 0.620 401 A CB -1.163 17.751 19.000 -0.144 0.000 0.822 401 A HN 0.744 nan 8.150 nan 0.000 0.443 402 H N 0.195 119.129 119.070 -0.228 0.000 2.319 402 H HA -0.065 4.644 4.556 0.254 0.000 0.297 402 H C 2.135 177.219 175.328 -0.407 0.000 1.097 402 H CA 2.184 58.105 56.048 -0.210 0.000 1.285 402 H CB -0.338 29.346 29.762 -0.129 0.000 1.368 402 H HN 0.386 nan 8.280 nan 0.000 0.495 403 A N 0.253 122.523 122.820 -0.917 0.000 1.930 403 A HA -0.061 4.412 4.320 0.254 0.000 0.217 403 A C 2.631 179.734 177.584 -0.802 0.000 1.175 403 A CA 1.426 52.583 52.037 -1.466 0.000 0.627 403 A CB -0.744 17.077 19.000 -1.965 0.000 0.815 403 A HN 0.503 nan 8.150 nan 0.000 0.443 404 I N -1.233 119.035 120.570 -0.504 0.000 2.142 404 I HA -0.293 4.030 4.170 0.254 0.000 0.240 404 I C 2.545 178.570 176.117 -0.153 0.000 1.078 404 I CA 1.856 62.968 61.300 -0.314 0.000 1.343 404 I CB -0.442 37.326 38.000 -0.386 0.000 1.046 404 I HN 0.554 nan 8.210 nan 0.000 0.405 405 H N 1.199 120.125 119.070 -0.240 0.000 2.319 405 H HA -0.114 4.594 4.556 0.254 0.000 0.297 405 H C 1.298 176.579 175.328 -0.078 0.000 1.097 405 H CA 1.245 57.247 56.048 -0.076 0.000 1.285 405 H CB -0.133 29.580 29.762 -0.082 0.000 1.368 405 H HN 0.207 nan 8.280 nan 0.000 0.495 409 T N -1.037 113.533 114.554 0.027 0.000 2.971 409 T HA 0.291 4.793 4.350 0.254 0.000 0.252 409 T C 0.971 175.772 174.700 0.169 0.000 1.022 409 T CA 0.644 62.815 62.100 0.119 0.000 0.980 409 T CB 0.185 69.202 68.868 0.248 0.000 1.044 409 T HN 0.959 nan 8.240 nan 0.000 0.501 410 K N 0.000 120.432 120.400 0.053 0.000 2.780 410 K HA 0.000 4.472 4.320 0.254 0.000 0.191 410 K CA 0.000 56.309 56.287 0.037 0.000 0.838 410 K CB 0.000 32.381 32.500 -0.198 0.000 1.064 410 K HN 0.000 nan 8.250 nan 0.000 0.543