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 2qul_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNKVGMFYTY WSTEWMVDFP ATAKRIAGLG FDLMEISLGE FHNLSDAKKR DATA SEQUENCE ELKAVADDLG LTVMCCIGLK SEYDFASPDK SVRDAGTEYV KRLLDDCHLL DATA SEQUENCE GAPVFAGLTF CAWPQSPPLD MKDKRPYVDR AIESVRRVIK VAEDYGIIYA DATA SEQUENCE LEVVNRFEQW LCNDAKEAIA FADAVDSPAC KVQLDTFHMN IEETSFRDAI DATA SEQUENCE LACKGKMGHF HLGEANRLPP GEGRLPWDEI FGALKEIGYD GTIVMEPFMR DATA SEQUENCE KGGSVSRAVG VWRDMSNGAT DEEMDERARR SLQFVRDKLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 2 N N 1.422 120.108 118.700 -0.022 0.000 2.419 2 N HA 0.350 5.088 4.740 -0.003 0.000 0.277 2 N C -1.058 174.474 175.510 0.037 0.000 1.006 2 N CA -0.442 52.608 53.050 -0.000 0.000 0.923 2 N CB 1.731 40.252 38.487 0.057 0.000 1.140 2 N HN 0.281 nan 8.380 nan 0.000 0.488 3 K N 1.307 121.739 120.400 0.054 0.000 2.349 3 K HA 0.267 4.585 4.320 -0.003 0.000 0.288 3 K C -0.434 176.253 176.600 0.145 0.000 1.058 3 K CA -0.307 56.029 56.287 0.082 0.000 0.953 3 K CB 0.984 33.530 32.500 0.076 0.000 0.997 3 K HN 0.215 nan 8.250 nan 0.000 0.477 4 V N 2.702 122.708 119.914 0.154 0.000 2.394 4 V HA 0.467 4.585 4.120 -0.003 0.000 0.282 4 V C 0.632 176.924 176.094 0.330 0.000 1.031 4 V CA -0.613 61.822 62.300 0.226 0.000 0.881 4 V CB 1.438 33.362 31.823 0.168 0.000 0.982 4 V HN 0.969 nan 8.190 nan 0.000 0.451 5 G N 3.501 112.487 108.800 0.310 0.000 2.816 5 G HA2 0.747 4.705 3.960 -0.003 0.000 0.288 5 G HA3 0.747 4.705 3.960 -0.003 0.000 0.288 5 G C -1.297 173.531 174.900 -0.120 0.000 1.334 5 G CA -0.825 44.391 45.100 0.194 0.000 0.978 5 G HN 0.568 nan 8.290 nan 0.000 0.493 6 M N 0.149 119.468 119.600 -0.468 0.000 2.395 6 M HA 0.686 5.164 4.480 -0.003 0.000 0.307 6 M C -1.545 174.616 176.300 -0.231 0.000 1.091 6 M CA -1.285 53.619 55.300 -0.660 0.000 0.919 6 M CB 1.715 33.520 32.600 -1.325 0.000 1.662 6 M HN 0.332 nan 8.290 nan 0.000 0.440 7 F N 5.126 124.899 119.950 -0.295 0.000 2.495 7 F HA 0.169 4.695 4.527 -0.002 0.000 0.365 7 F C 0.644 176.448 175.800 0.006 0.000 1.090 7 F CA 0.383 58.328 58.000 -0.091 0.000 1.235 7 F CB 0.641 39.519 39.000 -0.205 0.000 1.119 7 F HN 0.748 nan 8.300 nan 0.000 0.562 8 Y N 1.856 121.854 120.300 -0.504 0.000 2.465 8 Y HA -0.092 4.456 4.550 -0.003 0.000 0.289 8 Y C 1.672 177.540 175.900 -0.055 0.000 1.150 8 Y CA 1.262 59.226 58.100 -0.226 0.000 1.293 8 Y CB -1.942 36.378 38.460 -0.233 0.000 0.977 8 Y HN 0.506 nan 8.280 nan 0.000 0.556 9 T N -3.517 110.722 114.554 -0.524 0.000 3.235 9 T HA -0.007 4.341 4.350 -0.003 0.000 0.251 9 T C 1.367 175.986 174.700 -0.134 0.000 1.060 9 T CA -0.015 61.843 62.100 -0.403 0.000 0.949 9 T CB -1.195 67.482 68.868 -0.318 0.000 1.020 9 T HN 0.612 nan 8.240 nan 0.000 0.564 10 Y N 0.887 121.008 120.300 -0.297 0.000 2.139 10 Y HA -0.218 4.330 4.550 -0.004 0.000 0.282 10 Y C 1.752 177.349 175.900 -0.505 0.000 1.179 10 Y CA 1.561 59.331 58.100 -0.550 0.000 1.161 10 Y CB -0.115 37.752 38.460 -0.988 0.000 0.970 10 Y HN 0.319 nan 8.280 nan 0.000 0.511 11 W N -0.881 120.284 121.300 -0.226 0.000 2.872 11 W HA 0.207 4.866 4.660 -0.003 0.000 0.266 11 W C 1.123 177.509 176.519 -0.222 0.000 1.276 11 W CA 0.552 57.728 57.345 -0.280 0.000 1.471 11 W CB -0.456 28.903 29.460 -0.169 0.000 1.071 11 W HN -0.078 nan 8.180 nan 0.000 0.619 12 S N 0.433 116.132 115.700 -0.002 0.000 2.654 12 S HA 0.282 4.750 4.470 -0.003 0.000 0.283 12 S C 0.992 175.497 174.600 -0.158 0.000 1.180 12 S CA 0.104 58.250 58.200 -0.090 0.000 1.021 12 S CB 1.615 64.731 63.200 -0.139 0.000 1.018 12 S HN 0.098 nan 8.310 nan 0.000 0.532 13 T N -0.262 114.196 114.554 -0.160 0.000 3.040 13 T HA 0.405 4.753 4.350 -0.003 0.000 0.266 13 T C -0.168 174.370 174.700 -0.270 0.000 1.005 13 T CA -0.377 61.604 62.100 -0.198 0.000 0.906 13 T CB 0.053 68.842 68.868 -0.132 0.000 1.082 13 T HN 0.457 nan 8.240 nan 0.000 0.531 14 E N 0.016 120.066 120.200 -0.249 0.000 2.277 14 E HA 0.333 4.681 4.350 -0.003 0.000 0.266 14 E C -0.475 175.998 176.600 -0.212 0.000 0.901 14 E CA -0.883 55.387 56.400 -0.217 0.000 0.782 14 E CB 1.221 30.897 29.700 -0.040 0.000 1.228 14 E HN 0.350 nan 8.360 nan 0.000 0.424 15 W N 0.449 121.832 121.300 0.139 0.000 2.467 15 W HA 0.003 4.661 4.660 -0.004 0.000 0.275 15 W C 1.096 177.798 176.519 0.305 0.000 1.239 15 W CA -0.130 57.362 57.345 0.245 0.000 1.266 15 W CB 0.160 29.817 29.460 0.328 0.000 1.112 15 W HN 0.281 nan 8.180 nan 0.000 0.576 16 M N 1.331 121.170 119.600 0.399 0.000 2.188 16 M HA 0.410 4.888 4.480 -0.003 0.000 0.357 16 M C -0.289 176.083 176.300 0.120 0.000 1.204 16 M CA -1.053 54.452 55.300 0.341 0.000 1.095 16 M CB 0.459 33.237 32.600 0.297 0.000 1.604 16 M HN -0.115 nan 8.290 nan 0.000 0.464 17 V N 1.106 120.991 119.914 -0.049 0.000 3.165 17 V HA 0.660 4.778 4.120 -0.003 0.000 0.309 17 V C -1.067 174.901 176.094 -0.210 0.000 1.267 17 V CA -1.012 61.171 62.300 -0.194 0.000 1.067 17 V CB 1.861 33.497 31.823 -0.312 0.000 1.082 17 V HN 0.742 nan 8.190 nan 0.000 0.451 18 D N 0.094 120.416 120.400 -0.130 0.000 2.422 18 D HA 0.331 4.969 4.640 -0.003 0.000 0.227 18 D C 0.599 176.882 176.300 -0.028 0.000 1.190 18 D CA -0.204 53.792 54.000 -0.006 0.000 0.905 18 D CB 0.350 41.148 40.800 -0.005 0.000 1.034 18 D HN 0.457 nan 8.370 nan 0.000 0.507 19 F N 3.428 123.468 119.950 0.150 0.000 2.095 19 F HA -0.056 4.469 4.527 -0.004 0.000 0.298 19 F C -0.549 175.308 175.800 0.095 0.000 1.104 19 F CA 0.875 58.967 58.000 0.152 0.000 1.232 19 F CB -1.350 37.779 39.000 0.214 0.000 0.987 19 F HN 0.407 nan 8.300 nan 0.000 0.475 20 P HA -0.155 nan 4.420 nan 0.000 0.216 20 P C 1.499 178.843 177.300 0.073 0.000 1.153 20 P CA 2.131 65.316 63.100 0.142 0.000 0.848 20 P CB -0.173 31.596 31.700 0.114 0.000 0.787 21 A N -0.916 121.927 122.820 0.039 0.000 1.902 21 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 21 A C 2.204 179.750 177.584 -0.062 0.000 1.181 21 A CA 2.357 54.378 52.037 -0.026 0.000 0.623 21 A CB -1.877 17.092 19.000 -0.052 0.000 0.818 21 A HN 0.154 nan 8.150 nan 0.000 0.443 22 T N 0.306 114.836 114.554 -0.041 0.000 2.821 22 T HA 0.017 4.365 4.350 -0.003 0.000 0.267 22 T C 2.215 176.936 174.700 0.036 0.000 1.046 22 T CA 1.440 63.520 62.100 -0.033 0.000 1.139 22 T CB -0.422 68.457 68.868 0.018 0.000 0.871 22 T HN 0.588 nan 8.240 nan 0.000 0.454 23 A N 1.988 124.850 122.820 0.070 0.000 1.877 23 A HA -0.137 4.182 4.320 -0.003 0.000 0.216 23 A C 2.259 179.879 177.584 0.059 0.000 1.186 23 A CA 1.579 53.663 52.037 0.079 0.000 0.620 23 A CB -0.445 18.606 19.000 0.085 0.000 0.822 23 A HN 0.465 nan 8.150 nan 0.000 0.443 24 K N -0.891 119.527 120.400 0.029 0.000 2.097 24 K HA -0.153 4.165 4.320 -0.003 0.000 0.206 24 K C 2.370 178.972 176.600 0.004 0.000 1.049 24 K CA 1.544 57.839 56.287 0.014 0.000 0.933 24 K CB -0.161 32.335 32.500 -0.006 0.000 0.717 24 K HN 0.455 nan 8.250 nan 0.000 0.442 25 R N 1.093 121.562 120.500 -0.052 0.000 2.075 25 R HA -0.043 4.295 4.340 -0.003 0.000 0.232 25 R C 2.203 178.562 176.300 0.098 0.000 1.126 25 R CA 1.118 57.158 56.100 -0.100 0.000 0.963 25 R CB -0.125 29.906 30.300 -0.448 0.000 0.858 25 R HN 0.115 nan 8.270 nan 0.000 0.435 26 I N 0.495 121.174 120.570 0.182 0.000 2.252 26 I HA -0.221 3.947 4.170 -0.003 0.000 0.245 26 I C 2.475 178.777 176.117 0.308 0.000 1.102 26 I CA 1.240 62.726 61.300 0.310 0.000 1.385 26 I CB -0.306 37.806 38.000 0.186 0.000 1.064 26 I HN 0.285 nan 8.210 nan 0.000 0.414 27 A N 0.782 123.714 122.820 0.186 0.000 1.933 27 A HA -0.112 4.206 4.320 -0.003 0.000 0.218 27 A C 2.409 180.069 177.584 0.127 0.000 1.175 27 A CA 1.753 53.881 52.037 0.151 0.000 0.628 27 A CB -1.363 17.693 19.000 0.092 0.000 0.814 27 A HN 0.465 nan 8.150 nan 0.000 0.444 28 G N -0.418 108.448 108.800 0.111 0.000 2.470 28 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.220 28 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.220 28 G C 1.351 176.308 174.900 0.094 0.000 1.121 28 G CA 0.882 46.030 45.100 0.079 0.000 0.766 28 G HN 0.460 nan 8.290 nan 0.000 0.553 29 L N -0.204 121.122 121.223 0.170 0.000 2.554 29 L HA 0.256 4.594 4.340 -0.003 0.000 0.226 29 L C 2.069 178.923 176.870 -0.027 0.000 1.137 29 L CA 0.586 55.513 54.840 0.145 0.000 0.863 29 L CB 0.126 42.394 42.059 0.348 0.000 0.985 29 L HN 0.390 nan 8.230 nan 0.000 0.451 30 G N -0.836 107.961 108.800 -0.005 0.000 2.184 30 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.206 30 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.206 30 G C 0.117 174.926 174.900 -0.152 0.000 0.995 30 G CA -0.670 44.362 45.100 -0.113 0.000 0.651 30 G HN 0.100 nan 8.290 nan 0.000 0.511 31 F N 1.945 121.907 119.950 0.020 0.000 2.506 31 F HA 0.349 4.874 4.527 -0.003 0.000 0.351 31 F C 1.501 177.315 175.800 0.023 0.000 1.136 31 F CA 0.357 58.368 58.000 0.019 0.000 1.298 31 F CB 0.690 39.706 39.000 0.027 0.000 1.145 31 F HN -0.015 nan 8.300 nan 0.000 0.593 32 D N 1.443 121.969 120.400 0.210 0.000 2.333 32 D HA 0.067 4.705 4.640 -0.003 0.000 0.208 32 D C 0.136 176.513 176.300 0.129 0.000 0.984 32 D CA 0.756 54.831 54.000 0.125 0.000 0.873 32 D CB 0.488 41.340 40.800 0.087 0.000 0.935 32 D HN 0.214 nan 8.370 nan 0.000 0.521 33 L N -0.195 121.132 121.223 0.173 0.000 2.424 33 L HA 0.503 4.841 4.340 -0.003 0.000 0.258 33 L C -1.784 175.133 176.870 0.078 0.000 0.995 33 L CA -0.742 54.167 54.840 0.114 0.000 0.821 33 L CB 2.908 45.039 42.059 0.120 0.000 1.383 33 L HN -0.215 nan 8.230 nan 0.000 0.410 34 M N 3.060 122.681 119.600 0.034 0.000 2.327 34 M HA 0.478 4.956 4.480 -0.003 0.000 0.298 34 M C -1.604 174.680 176.300 -0.027 0.000 1.065 34 M CA -0.378 54.920 55.300 -0.004 0.000 0.916 34 M CB 1.745 34.352 32.600 0.012 0.000 1.630 34 M HN 0.780 nan 8.290 nan 0.000 0.442 35 E N 6.160 126.343 120.200 -0.029 0.000 2.133 35 E HA 0.456 4.804 4.350 -0.003 0.000 0.274 35 E C -1.263 175.166 176.600 -0.284 0.000 0.930 35 E CA -0.818 55.548 56.400 -0.057 0.000 0.770 35 E CB 1.122 30.931 29.700 0.182 0.000 1.104 35 E HN 0.688 nan 8.360 nan 0.000 0.403 36 I N 1.254 121.597 120.570 -0.378 0.000 2.603 36 I HA 0.468 4.636 4.170 -0.003 0.000 0.300 36 I C -0.234 175.549 176.117 -0.556 0.000 1.017 36 I CA -0.871 59.958 61.300 -0.784 0.000 1.098 36 I CB 1.171 38.784 38.000 -0.644 0.000 1.279 36 I HN 0.440 nan 8.210 nan 0.000 0.437 37 S N 3.892 119.215 115.700 -0.627 0.000 2.584 37 S HA 0.493 4.961 4.470 -0.003 0.000 0.273 37 S C 0.707 175.274 174.600 -0.054 0.000 1.311 37 S CA -0.598 57.555 58.200 -0.079 0.000 1.034 37 S CB 0.655 64.009 63.200 0.257 0.000 0.939 37 S HN 0.667 nan 8.310 nan 0.000 0.513 38 L N 4.266 125.516 121.223 0.045 0.000 2.607 38 L HA 0.247 4.585 4.340 -0.003 0.000 0.228 38 L C 2.387 179.400 176.870 0.238 0.000 1.123 38 L CA 0.262 55.183 54.840 0.135 0.000 0.890 38 L CB -0.730 41.386 42.059 0.096 0.000 1.103 38 L HN 0.947 nan 8.230 nan 0.000 0.468 39 G N 0.384 109.312 108.800 0.213 0.000 2.553 39 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.218 39 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.218 39 G C 1.463 176.547 174.900 0.307 0.000 1.195 39 G CA 0.719 45.965 45.100 0.243 0.000 0.779 39 G HN 0.281 nan 8.290 nan 0.000 0.577 40 E N -0.388 120.027 120.200 0.357 0.000 2.102 40 E HA 0.047 4.395 4.350 -0.003 0.000 0.190 40 E C 2.134 178.907 176.600 0.288 0.000 0.971 40 E CA -0.042 56.574 56.400 0.359 0.000 0.821 40 E CB -0.358 29.628 29.700 0.477 0.000 0.777 40 E HN 0.415 nan 8.360 nan 0.000 0.460 41 F N 2.090 122.101 119.950 0.101 0.000 2.120 41 F HA -0.285 4.240 4.527 -0.003 0.000 0.300 41 F C 2.451 178.201 175.800 -0.084 0.000 1.095 41 F CA 2.047 59.919 58.000 -0.213 0.000 1.249 41 F CB -0.270 38.436 39.000 -0.491 0.000 0.995 41 F HN 0.134 nan 8.300 nan 0.000 0.480 42 H N 0.388 119.480 119.070 0.037 0.000 2.422 42 H HA -0.141 4.413 4.556 -0.003 0.000 0.298 42 H C 1.659 176.932 175.328 -0.092 0.000 1.098 42 H CA 2.158 58.188 56.048 -0.030 0.000 1.315 42 H CB -0.511 29.295 29.762 0.073 0.000 1.382 42 H HN 0.236 nan 8.280 nan 0.000 0.523 43 N N 0.273 118.900 118.700 -0.121 0.000 2.461 43 N HA 0.012 4.750 4.740 -0.003 0.000 0.188 43 N C 0.017 175.413 175.510 -0.189 0.000 1.134 43 N CA 0.124 53.081 53.050 -0.156 0.000 0.878 43 N CB 0.415 38.907 38.487 0.009 0.000 0.972 43 N HN 0.341 nan 8.380 nan 0.000 0.456 44 L N 1.025 122.069 121.223 -0.297 0.000 2.466 44 L HA 0.104 4.442 4.340 -0.003 0.000 0.257 44 L C 1.160 177.860 176.870 -0.283 0.000 1.189 44 L CA -0.454 54.210 54.840 -0.293 0.000 0.813 44 L CB 0.417 42.202 42.059 -0.458 0.000 1.118 44 L HN 0.067 nan 8.230 nan 0.000 0.471 45 S N -0.671 114.914 115.700 -0.193 0.000 2.584 45 S HA -0.005 4.463 4.470 -0.003 0.000 0.270 45 S C 0.615 175.111 174.600 -0.172 0.000 1.346 45 S CA -0.682 57.428 58.200 -0.150 0.000 1.018 45 S CB 0.904 64.049 63.200 -0.092 0.000 0.899 45 S HN 0.581 nan 8.310 nan 0.000 0.542 46 D N 1.683 122.005 120.400 -0.130 0.000 2.221 46 D HA -0.073 4.565 4.640 -0.003 0.000 0.204 46 D C 2.100 178.347 176.300 -0.088 0.000 0.982 46 D CA 1.667 55.602 54.000 -0.110 0.000 0.857 46 D CB -0.664 40.094 40.800 -0.070 0.000 0.934 46 D HN 0.720 nan 8.370 nan 0.000 0.475 47 A N 0.874 123.650 122.820 -0.073 0.000 1.873 47 A HA -0.162 4.156 4.320 -0.003 0.000 0.215 47 A C 2.083 179.637 177.584 -0.050 0.000 1.186 47 A CA 1.183 53.191 52.037 -0.048 0.000 0.616 47 A CB -0.249 18.730 19.000 -0.035 0.000 0.823 47 A HN 0.115 nan 8.150 nan 0.000 0.442 48 K N -0.078 120.276 120.400 -0.077 0.000 2.097 48 K HA -0.114 4.204 4.320 -0.003 0.000 0.206 48 K C 2.025 178.573 176.600 -0.086 0.000 1.049 48 K CA 1.480 57.724 56.287 -0.070 0.000 0.933 48 K CB -0.147 32.294 32.500 -0.097 0.000 0.717 48 K HN 0.420 nan 8.250 nan 0.000 0.442 49 K N 0.610 120.901 120.400 -0.182 0.000 2.057 49 K HA -0.099 4.219 4.320 -0.003 0.000 0.206 49 K C 2.115 178.748 176.600 0.055 0.000 1.050 49 K CA 1.167 57.382 56.287 -0.120 0.000 0.935 49 K CB -0.043 32.320 32.500 -0.228 0.000 0.715 49 K HN 0.090 nan 8.250 nan 0.000 0.439 50 R N 0.838 121.338 120.500 -0.002 0.000 2.148 50 R HA -0.109 4.229 4.340 -0.003 0.000 0.227 50 R C 2.224 178.537 176.300 0.021 0.000 1.103 50 R CA 0.917 57.022 56.100 0.008 0.000 0.983 50 R CB -0.050 30.243 30.300 -0.012 0.000 0.874 50 R HN 0.348 nan 8.270 nan 0.000 0.451 51 E N 1.055 121.271 120.200 0.028 0.000 2.072 51 E HA -0.205 4.143 4.350 -0.003 0.000 0.191 51 E C 1.896 178.534 176.600 0.064 0.000 0.985 51 E CA 0.859 57.283 56.400 0.040 0.000 0.801 51 E CB 0.048 29.774 29.700 0.042 0.000 0.750 51 E HN 0.125 nan 8.360 nan 0.000 0.452 52 L N 1.639 122.924 121.223 0.104 0.000 2.042 52 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 52 L C 2.300 179.205 176.870 0.058 0.000 1.076 52 L CA 1.965 56.875 54.840 0.118 0.000 0.749 52 L CB -0.563 41.608 42.059 0.186 0.000 0.893 52 L HN -0.021 nan 8.230 nan 0.000 0.432 53 K N 0.093 120.518 120.400 0.042 0.000 2.063 53 K HA -0.083 4.235 4.320 -0.003 0.000 0.208 53 K C 1.996 178.598 176.600 0.003 0.000 1.048 53 K CA 1.763 58.051 56.287 0.002 0.000 0.928 53 K CB -0.740 31.752 32.500 -0.013 0.000 0.713 53 K HN 0.442 nan 8.250 nan 0.000 0.442 54 A N 0.025 122.852 122.820 0.012 0.000 1.877 54 A HA -0.106 4.212 4.320 -0.003 0.000 0.216 54 A C 2.368 179.961 177.584 0.016 0.000 1.186 54 A CA 1.914 53.957 52.037 0.009 0.000 0.620 54 A CB -0.893 18.114 19.000 0.011 0.000 0.822 54 A HN 0.114 nan 8.150 nan 0.000 0.443 55 V N -0.027 119.904 119.914 0.028 0.000 2.255 55 V HA -0.283 3.835 4.120 -0.003 0.000 0.247 55 V C 3.092 179.203 176.094 0.028 0.000 1.051 55 V CA 2.119 64.439 62.300 0.032 0.000 1.018 55 V CB -1.363 30.490 31.823 0.050 0.000 0.641 55 V HN 0.634 nan 8.190 nan 0.000 0.445 56 A N -0.084 122.752 122.820 0.027 0.000 1.883 56 A HA -0.293 4.025 4.320 -0.003 0.000 0.217 56 A C 1.992 179.583 177.584 0.012 0.000 1.186 56 A CA 2.251 54.300 52.037 0.020 0.000 0.624 56 A CB -0.772 18.232 19.000 0.006 0.000 0.822 56 A HN 0.552 nan 8.150 nan 0.000 0.444 57 D N -0.419 119.983 120.400 0.004 0.000 2.123 57 D HA -0.149 4.490 4.640 -0.003 0.000 0.196 57 D C 1.622 177.925 176.300 0.005 0.000 0.992 57 D CA 1.662 55.662 54.000 -0.001 0.000 0.833 57 D CB -0.475 40.321 40.800 -0.008 0.000 0.954 57 D HN 0.571 nan 8.370 nan 0.000 0.455 58 D N -0.201 120.204 120.400 0.008 0.000 2.178 58 D HA -0.097 4.541 4.640 -0.003 0.000 0.201 58 D C 1.872 178.179 176.300 0.012 0.000 0.980 58 D CA 0.676 54.681 54.000 0.009 0.000 0.842 58 D CB -0.079 40.727 40.800 0.011 0.000 0.948 58 D HN 0.166 nan 8.370 nan 0.000 0.472 59 L N -1.126 120.108 121.223 0.018 0.000 2.492 59 L HA 0.256 4.594 4.340 -0.003 0.000 0.223 59 L C 1.686 178.570 176.870 0.023 0.000 1.132 59 L CA 0.457 55.311 54.840 0.023 0.000 0.850 59 L CB -0.098 41.980 42.059 0.033 0.000 0.966 59 L HN 0.279 nan 8.230 nan 0.000 0.454 60 G N 1.084 109.895 108.800 0.018 0.000 2.147 60 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.244 60 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.244 60 G C -0.216 174.699 174.900 0.024 0.000 1.005 60 G CA 0.111 45.221 45.100 0.016 0.000 0.713 60 G HN 0.178 nan 8.290 nan 0.000 0.515 61 L N 1.746 122.986 121.223 0.029 0.000 2.275 61 L HA 0.747 5.085 4.340 -0.003 0.000 0.288 61 L C 0.559 177.442 176.870 0.022 0.000 1.046 61 L CA -0.198 54.665 54.840 0.039 0.000 0.805 61 L CB 1.380 43.469 42.059 0.050 0.000 1.193 61 L HN 0.091 nan 8.230 nan 0.000 0.426 62 T N 4.293 118.863 114.554 0.025 0.000 2.889 62 T HA 0.524 4.872 4.350 -0.003 0.000 0.291 62 T C -0.471 174.226 174.700 -0.006 0.000 0.995 62 T CA -0.339 61.765 62.100 0.006 0.000 1.092 62 T CB 1.208 70.085 68.868 0.014 0.000 0.954 62 T HN 0.379 nan 8.240 nan 0.000 0.506 63 V N 5.172 125.063 119.914 -0.039 0.000 2.448 63 V HA 0.588 4.706 4.120 -0.003 0.000 0.295 63 V C 0.061 176.099 176.094 -0.093 0.000 1.025 63 V CA -0.860 61.395 62.300 -0.075 0.000 0.859 63 V CB 1.264 33.015 31.823 -0.120 0.000 0.988 63 V HN 0.932 nan 8.190 nan 0.000 0.431 64 M N 3.835 123.377 119.600 -0.096 0.000 2.761 64 M HA 0.897 5.375 4.480 -0.003 0.000 0.305 64 M C -1.116 175.107 176.300 -0.128 0.000 1.235 64 M CA -0.304 54.935 55.300 -0.101 0.000 0.850 64 M CB 2.277 34.814 32.600 -0.104 0.000 1.744 64 M HN 0.486 nan 8.290 nan 0.000 0.480 65 C N 0.452 119.699 119.300 -0.089 0.000 2.848 65 C HA 0.976 5.434 4.460 -0.003 0.000 0.317 65 C C -0.081 174.886 174.990 -0.039 0.000 1.260 65 C CA -0.665 58.315 59.018 -0.064 0.000 1.656 65 C CB 1.287 29.026 27.740 -0.001 0.000 2.174 65 C HN 1.199 nan 8.230 nan 0.000 0.479 66 C N 0.677 119.947 119.300 -0.051 0.000 3.332 66 C HA 0.959 5.417 4.460 -0.003 0.000 0.329 66 C C -1.283 173.624 174.990 -0.137 0.000 1.434 66 C CA -0.500 58.412 59.018 -0.177 0.000 1.314 66 C CB 0.626 28.375 27.740 0.015 0.000 1.664 66 C HN 1.003 nan 8.230 nan 0.000 0.457 67 I N -0.543 119.871 120.570 -0.261 0.000 2.947 67 I HA 0.722 4.890 4.170 -0.003 0.000 0.301 67 I C -0.455 175.532 176.117 -0.217 0.000 1.453 67 I CA 0.166 61.379 61.300 -0.145 0.000 0.984 67 I CB 2.239 40.224 38.000 -0.025 0.000 1.333 67 I HN 1.428 nan 8.210 nan 0.000 0.475 68 G N 5.983 114.717 108.800 -0.110 0.000 2.866 68 G HA2 0.534 4.492 3.960 -0.003 0.000 0.291 68 G HA3 0.534 4.492 3.960 -0.003 0.000 0.291 68 G C -0.986 173.970 174.900 0.093 0.000 1.476 68 G CA -0.501 44.578 45.100 -0.035 0.000 1.048 68 G HN 0.632 nan 8.290 nan 0.000 0.542 69 L N 1.635 122.884 121.223 0.043 0.000 2.559 69 L HA 0.096 4.434 4.340 -0.003 0.000 0.282 69 L C 0.960 177.914 176.870 0.140 0.000 1.232 69 L CA 0.294 55.208 54.840 0.123 0.000 0.885 69 L CB 0.484 42.567 42.059 0.040 0.000 1.131 69 L HN 0.354 nan 8.230 nan 0.000 0.498 70 K N 1.414 121.907 120.400 0.156 0.000 2.107 70 K HA 0.151 4.469 4.320 -0.003 0.000 0.251 70 K C 1.162 177.765 176.600 0.005 0.000 1.012 70 K CA -0.499 55.809 56.287 0.036 0.000 0.920 70 K CB 1.020 33.478 32.500 -0.070 0.000 1.033 70 K HN 0.529 nan 8.250 nan 0.000 0.478 71 S N 1.442 117.127 115.700 -0.025 0.000 2.387 71 S HA -0.208 4.260 4.470 -0.003 0.000 0.230 71 S C 1.564 176.139 174.600 -0.042 0.000 1.035 71 S CA 1.844 60.042 58.200 -0.003 0.000 1.014 71 S CB -0.314 62.880 63.200 -0.009 0.000 0.836 71 S HN 0.757 nan 8.310 nan 0.000 0.466 72 E N 0.046 120.124 120.200 -0.204 0.000 2.409 72 E HA -0.141 4.207 4.350 -0.003 0.000 0.198 72 E C 0.558 177.004 176.600 -0.257 0.000 1.024 72 E CA 0.951 57.166 56.400 -0.308 0.000 0.861 72 E CB -0.298 29.077 29.700 -0.541 0.000 0.788 72 E HN 0.758 nan 8.360 nan 0.000 0.521 73 Y N 0.576 120.902 120.300 0.044 0.000 2.612 73 Y HA 0.162 4.710 4.550 -0.003 0.000 0.250 73 Y C 0.305 176.358 175.900 0.255 0.000 1.175 73 Y CA -1.092 57.085 58.100 0.128 0.000 1.205 73 Y CB 0.673 39.165 38.460 0.054 0.000 1.201 73 Y HN -0.065 nan 8.280 nan 0.000 0.532 74 D N 1.040 121.625 120.400 0.308 0.000 2.536 74 D HA -0.131 4.507 4.640 -0.003 0.000 0.260 74 D C 0.777 177.337 176.300 0.432 0.000 1.270 74 D CA 0.636 54.818 54.000 0.304 0.000 0.934 74 D CB 0.112 41.050 40.800 0.230 0.000 1.129 74 D HN 0.137 nan 8.370 nan 0.000 0.533 75 F N 2.495 122.554 119.950 0.182 0.000 2.250 75 F HA -0.119 4.406 4.527 -0.004 0.000 0.301 75 F C 2.362 178.268 175.800 0.176 0.000 1.077 75 F CA 0.963 59.077 58.000 0.190 0.000 1.348 75 F CB -0.586 38.554 39.000 0.233 0.000 1.040 75 F HN 0.523 nan 8.300 nan 0.000 0.509 76 A N -1.414 121.630 122.820 0.373 0.000 2.308 76 A HA 0.112 4.430 4.320 -0.003 0.000 0.217 76 A C 1.323 179.071 177.584 0.273 0.000 1.216 76 A CA 0.216 52.439 52.037 0.310 0.000 0.864 76 A CB -0.529 18.673 19.000 0.337 0.000 0.902 76 A HN 0.112 nan 8.150 nan 0.000 0.499 77 S N 1.317 117.167 115.700 0.251 0.000 2.552 77 S HA 0.170 4.638 4.470 -0.003 0.000 0.289 77 S C -0.993 173.649 174.600 0.071 0.000 1.304 77 S CA -0.690 57.626 58.200 0.194 0.000 1.063 77 S CB 0.716 64.021 63.200 0.175 0.000 0.848 77 S HN 0.337 nan 8.310 nan 0.000 0.499 78 P HA 0.008 nan 4.420 nan 0.000 0.237 78 P C -0.070 177.227 177.300 -0.005 0.000 1.178 78 P CA 0.311 63.376 63.100 -0.057 0.000 0.766 78 P CB -0.047 31.595 31.700 -0.096 0.000 0.876 79 D N 0.976 121.396 120.400 0.033 0.000 2.339 79 D HA 0.024 4.662 4.640 -0.003 0.000 0.241 79 D C 1.267 177.589 176.300 0.036 0.000 1.183 79 D CA -0.258 53.763 54.000 0.035 0.000 0.859 79 D CB 0.832 41.661 40.800 0.049 0.000 1.067 79 D HN -0.278 nan 8.370 nan 0.000 0.484 80 K N 2.059 122.471 120.400 0.021 0.000 2.113 80 K HA -0.150 4.168 4.320 -0.003 0.000 0.208 80 K C 1.754 178.372 176.600 0.032 0.000 1.047 80 K CA 1.242 57.539 56.287 0.017 0.000 0.928 80 K CB -0.278 32.226 32.500 0.007 0.000 0.716 80 K HN 0.560 nan 8.250 nan 0.000 0.446 81 S N -0.236 115.487 115.700 0.038 0.000 2.402 81 S HA -0.083 4.385 4.470 -0.003 0.000 0.229 81 S C 2.188 176.834 174.600 0.076 0.000 1.021 81 S CA 1.237 59.467 58.200 0.050 0.000 0.974 81 S CB -0.502 62.723 63.200 0.042 0.000 0.800 81 S HN 0.018 nan 8.310 nan 0.000 0.484 82 V N 2.436 122.398 119.914 0.081 0.000 2.379 82 V HA -0.082 4.036 4.120 -0.003 0.000 0.245 82 V C 2.941 179.134 176.094 0.165 0.000 1.044 82 V CA 1.798 64.168 62.300 0.117 0.000 1.036 82 V CB -0.729 31.159 31.823 0.108 0.000 0.664 82 V HN 0.463 nan 8.190 nan 0.000 0.453 83 R N 0.070 120.641 120.500 0.118 0.000 2.081 83 R HA -0.160 4.178 4.340 -0.003 0.000 0.235 83 R C 2.054 178.382 176.300 0.047 0.000 1.131 83 R CA 1.753 57.902 56.100 0.081 0.000 0.960 83 R CB -0.526 29.780 30.300 0.011 0.000 0.856 83 R HN 0.496 nan 8.270 nan 0.000 0.436 84 D N 0.720 121.151 120.400 0.051 0.000 2.117 84 D HA -0.106 4.532 4.640 -0.003 0.000 0.197 84 D C 1.834 178.200 176.300 0.110 0.000 0.987 84 D CA 1.499 55.527 54.000 0.047 0.000 0.829 84 D CB -0.260 40.565 40.800 0.042 0.000 0.961 84 D HN 0.222 nan 8.370 nan 0.000 0.460 85 A N 0.607 123.530 122.820 0.172 0.000 1.933 85 A HA -0.020 4.298 4.320 -0.003 0.000 0.218 85 A C 2.352 180.154 177.584 0.362 0.000 1.175 85 A CA 2.081 54.281 52.037 0.271 0.000 0.628 85 A CB -1.020 18.160 19.000 0.301 0.000 0.814 85 A HN 0.310 nan 8.150 nan 0.000 0.444 86 G N -0.516 108.532 108.800 0.415 0.000 2.402 86 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.216 86 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.216 86 G C 1.757 176.938 174.900 0.469 0.000 1.162 86 G CA 1.976 47.384 45.100 0.514 0.000 0.777 86 G HN 0.671 nan 8.290 nan 0.000 0.539 87 T N -0.935 113.735 114.554 0.194 0.000 2.867 87 T HA -0.005 4.343 4.350 -0.003 0.000 0.268 87 T C 1.966 176.730 174.700 0.108 0.000 1.057 87 T CA 1.469 63.612 62.100 0.071 0.000 1.136 87 T CB -0.070 68.705 68.868 -0.156 0.000 0.874 87 T HN 0.172 nan 8.240 nan 0.000 0.466 88 E N 0.414 120.674 120.200 0.101 0.000 2.107 88 E HA -0.022 4.326 4.350 -0.003 0.000 0.191 88 E C 1.758 178.400 176.600 0.070 0.000 0.982 88 E CA 0.851 57.298 56.400 0.077 0.000 0.809 88 E CB -0.443 29.311 29.700 0.090 0.000 0.756 88 E HN 0.802 nan 8.360 nan 0.000 0.459 89 Y N 1.188 121.428 120.300 -0.098 0.000 2.163 89 Y HA -0.205 4.343 4.550 -0.003 0.000 0.288 89 Y C 2.221 177.992 175.900 -0.215 0.000 1.136 89 Y CA 1.227 59.163 58.100 -0.273 0.000 1.147 89 Y CB -0.107 37.875 38.460 -0.797 0.000 0.987 89 Y HN -0.207 nan 8.280 nan 0.000 0.509 90 V N 1.202 121.043 119.914 -0.122 0.000 2.490 90 V HA -0.297 3.821 4.120 -0.003 0.000 0.250 90 V C 2.165 178.151 176.094 -0.179 0.000 1.061 90 V CA 2.175 64.391 62.300 -0.139 0.000 1.064 90 V CB -0.577 31.450 31.823 0.340 0.000 0.670 90 V HN 0.382 nan 8.190 nan 0.000 0.461 91 K N -0.150 120.207 120.400 -0.070 0.000 2.097 91 K HA -0.114 4.204 4.320 -0.003 0.000 0.206 91 K C 2.345 178.882 176.600 -0.105 0.000 1.049 91 K CA 1.189 57.443 56.287 -0.056 0.000 0.933 91 K CB -0.200 32.291 32.500 -0.015 0.000 0.717 91 K HN 0.431 nan 8.250 nan 0.000 0.442 92 R N 0.642 121.046 120.500 -0.160 0.000 2.148 92 R HA -0.009 4.329 4.340 -0.003 0.000 0.223 92 R C 2.280 178.414 176.300 -0.275 0.000 1.088 92 R CA 0.748 56.767 56.100 -0.134 0.000 0.985 92 R CB -0.248 30.019 30.300 -0.055 0.000 0.880 92 R HN 0.195 nan 8.270 nan 0.000 0.451 93 L N 0.626 121.521 121.223 -0.547 0.000 2.093 93 L HA -0.130 4.208 4.340 -0.003 0.000 0.208 93 L C 2.326 178.906 176.870 -0.483 0.000 1.085 93 L CA 1.039 55.518 54.840 -0.601 0.000 0.755 93 L CB -0.358 41.249 42.059 -0.753 0.000 0.904 93 L HN 0.195 nan 8.230 nan 0.000 0.435 94 L N -0.508 120.440 121.223 -0.459 0.000 2.141 94 L HA -0.207 4.131 4.340 -0.003 0.000 0.209 94 L C 2.150 178.953 176.870 -0.112 0.000 1.094 94 L CA 0.874 55.529 54.840 -0.308 0.000 0.763 94 L CB -0.525 41.479 42.059 -0.091 0.000 0.908 94 L HN 0.270 nan 8.230 nan 0.000 0.437 95 D N 0.010 120.398 120.400 -0.019 0.000 2.144 95 D HA -0.179 4.459 4.640 -0.003 0.000 0.199 95 D C 1.751 178.022 176.300 -0.048 0.000 0.984 95 D CA 1.131 55.147 54.000 0.028 0.000 0.834 95 D CB -0.137 40.713 40.800 0.082 0.000 0.955 95 D HN 0.267 nan 8.370 nan 0.000 0.465 96 D N -0.192 120.181 120.400 -0.045 0.000 2.144 96 D HA -0.088 4.550 4.640 -0.003 0.000 0.200 96 D C 2.207 178.468 176.300 -0.065 0.000 0.978 96 D CA 0.448 54.455 54.000 0.012 0.000 0.833 96 D CB -0.415 40.453 40.800 0.112 0.000 0.961 96 D HN 0.195 nan 8.370 nan 0.000 0.470 97 C N 0.165 119.374 119.300 -0.152 0.000 2.413 97 C HA -0.160 4.298 4.460 -0.003 0.000 0.276 97 C C 2.587 177.462 174.990 -0.193 0.000 1.236 97 C CA 0.721 59.637 59.018 -0.170 0.000 1.735 97 C CB -1.171 26.452 27.740 -0.195 0.000 2.031 97 C HN 0.466 nan 8.230 nan 0.000 0.474 98 H N 0.578 119.389 119.070 -0.431 0.000 2.352 98 H HA -0.134 4.420 4.556 -0.003 0.000 0.299 98 H C 2.014 177.169 175.328 -0.290 0.000 1.097 98 H CA 1.980 57.700 56.048 -0.548 0.000 1.311 98 H CB -0.526 28.551 29.762 -1.141 0.000 1.377 98 H HN 0.458 nan 8.280 nan 0.000 0.504 99 L N -0.285 120.770 121.223 -0.281 0.000 2.042 99 L HA -0.135 4.203 4.340 -0.003 0.000 0.210 99 L C 1.813 178.569 176.870 -0.189 0.000 1.076 99 L CA 1.455 56.160 54.840 -0.226 0.000 0.749 99 L CB -0.197 41.817 42.059 -0.075 0.000 0.893 99 L HN 0.340 nan 8.230 nan 0.000 0.432 100 L N -0.050 121.083 121.223 -0.150 0.000 2.552 100 L HA 0.098 4.436 4.340 -0.003 0.000 0.227 100 L C 1.485 178.269 176.870 -0.144 0.000 1.146 100 L CA 0.560 55.321 54.840 -0.133 0.000 0.858 100 L CB -0.662 41.301 42.059 -0.161 0.000 0.969 100 L HN 0.580 nan 8.230 nan 0.000 0.451 101 G N 0.502 109.189 108.800 -0.188 0.000 2.179 101 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.257 101 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.257 101 G C 0.419 175.259 174.900 -0.100 0.000 1.010 101 G CA 0.129 45.137 45.100 -0.154 0.000 0.736 101 G HN 0.524 nan 8.290 nan 0.000 0.513 102 A N 0.549 123.306 122.820 -0.105 0.000 2.520 102 A HA 0.592 4.910 4.320 -0.003 0.000 0.245 102 A C 0.085 177.647 177.584 -0.035 0.000 1.072 102 A CA -0.162 51.831 52.037 -0.075 0.000 0.761 102 A CB 0.589 19.538 19.000 -0.084 0.000 1.004 102 A HN 0.237 nan 8.150 nan 0.000 0.499 103 P HA 0.095 nan 4.420 nan 0.000 0.235 103 P C -0.128 177.185 177.300 0.022 0.000 1.177 103 P CA 0.615 63.719 63.100 0.007 0.000 0.785 103 P CB 0.221 31.924 31.700 0.005 0.000 0.885 104 V N 0.404 120.315 119.914 -0.005 0.000 2.888 104 V HA 0.397 4.515 4.120 -0.003 0.000 0.309 104 V C -1.238 174.865 176.094 0.015 0.000 1.114 104 V CA -0.720 61.576 62.300 -0.006 0.000 0.940 104 V CB 2.551 34.312 31.823 -0.104 0.000 1.021 104 V HN -0.113 nan 8.190 nan 0.000 0.426 105 F N 3.987 123.843 119.950 -0.157 0.000 2.403 105 F HA 0.880 5.405 4.527 -0.003 0.000 0.355 105 F C 0.057 175.696 175.800 -0.268 0.000 1.119 105 F CA -0.476 57.385 58.000 -0.231 0.000 1.007 105 F CB 0.883 39.715 39.000 -0.281 0.000 1.194 105 F HN 0.714 nan 8.300 nan 0.000 0.443 106 A N 3.504 125.996 122.820 -0.546 0.000 2.470 106 A HA 1.003 5.321 4.320 -0.003 0.000 0.271 106 A C 0.378 177.661 177.584 -0.501 0.000 1.269 106 A CA -0.342 51.420 52.037 -0.459 0.000 0.828 106 A CB 0.582 19.461 19.000 -0.201 0.000 1.374 106 A HN 1.951 nan 8.150 nan 0.000 0.454 107 G N -1.926 106.691 108.800 -0.305 0.000 2.482 107 G HA2 0.076 4.034 3.960 -0.003 0.000 0.214 107 G HA3 0.076 4.034 3.960 -0.003 0.000 0.214 107 G C -0.689 174.030 174.900 -0.300 0.000 1.271 107 G CA -0.213 44.707 45.100 -0.300 0.000 0.944 107 G HN 1.203 nan 8.290 nan 0.000 0.568 108 L N 2.632 123.620 121.223 -0.391 0.000 2.423 108 L HA 0.308 4.646 4.340 -0.003 0.000 0.249 108 L C 2.210 178.827 176.870 -0.420 0.000 1.276 108 L CA 1.373 55.949 54.840 -0.440 0.000 1.199 108 L CB -0.902 40.891 42.059 -0.445 0.000 1.407 108 L HN 0.932 nan 8.230 nan 0.000 0.410 109 T N -2.972 111.407 114.554 -0.291 0.000 3.129 109 T HA 0.004 4.352 4.350 -0.003 0.000 0.251 109 T C 0.904 175.540 174.700 -0.107 0.000 1.117 109 T CA 0.053 61.972 62.100 -0.302 0.000 1.034 109 T CB -0.351 68.189 68.868 -0.547 0.000 0.968 109 T HN 0.359 nan 8.240 nan 0.000 0.526 110 F N 0.115 119.877 119.950 -0.313 0.000 2.838 110 F HA 0.645 5.170 4.527 -0.004 0.000 0.329 110 F C 0.116 175.837 175.800 -0.130 0.000 1.116 110 F CA -2.130 55.740 58.000 -0.216 0.000 1.155 110 F CB -0.396 38.523 39.000 -0.136 0.000 1.106 110 F HN 0.426 nan 8.300 nan 0.000 0.538 111 C N -0.422 118.479 119.300 -0.665 0.000 3.295 111 C HA 0.890 5.348 4.460 -0.003 0.000 0.341 111 C C -0.127 174.718 174.990 -0.241 0.000 1.418 111 C CA -0.945 57.836 59.018 -0.395 0.000 1.240 111 C CB 0.937 28.312 27.740 -0.607 0.000 1.562 111 C HN 0.664 nan 8.230 nan 0.000 0.457 112 A N -0.020 122.772 122.820 -0.046 0.000 2.354 112 A HA 0.752 5.070 4.320 -0.003 0.000 0.269 112 A C -1.101 176.559 177.584 0.126 0.000 1.109 112 A CA -0.026 52.046 52.037 0.058 0.000 0.800 112 A CB 0.375 19.438 19.000 0.105 0.000 1.045 112 A HN 1.686 nan 8.150 nan 0.000 0.489 113 W N 3.356 124.617 121.300 -0.065 0.000 3.097 113 W HA 0.617 5.276 4.660 -0.003 0.000 0.335 113 W C -2.943 173.576 176.519 -0.001 0.000 1.114 113 W CA -1.644 55.674 57.345 -0.044 0.000 1.231 113 W CB 1.410 30.814 29.460 -0.093 0.000 1.388 113 W HN 0.515 nan 8.180 nan 0.000 0.485 114 P HA 0.366 nan 4.420 nan 0.000 0.279 114 P C -1.596 175.595 177.300 -0.182 0.000 1.252 114 P CA -0.354 62.304 63.100 -0.737 0.000 0.811 114 P CB 1.531 32.768 31.700 -0.771 0.000 1.035 115 Q N 0.315 120.117 119.800 0.003 0.000 2.386 115 Q HA 0.482 4.820 4.340 -0.003 0.000 0.274 115 Q C -1.564 174.521 176.000 0.141 0.000 1.011 115 Q CA -0.486 55.376 55.803 0.099 0.000 0.867 115 Q CB 1.544 30.407 28.738 0.209 0.000 1.409 115 Q HN 0.390 nan 8.270 nan 0.000 0.395 116 S N 3.021 118.705 115.700 -0.026 0.000 2.593 116 S HA 0.657 5.125 4.470 -0.003 0.000 0.297 116 S C -2.562 171.676 174.600 -0.603 0.000 1.112 116 S CA -1.090 56.980 58.200 -0.217 0.000 1.043 116 S CB 1.539 64.649 63.200 -0.151 0.000 1.054 116 S HN 0.505 nan 8.310 nan 0.000 0.516 117 P HA 0.257 nan 4.420 nan 0.000 0.269 117 P C -2.580 174.251 177.300 -0.782 0.000 1.215 117 P CA -1.014 61.088 63.100 -1.663 0.000 0.780 117 P CB -0.531 30.216 31.700 -1.589 0.000 0.898 118 P HA 0.067 nan 4.420 nan 0.000 0.266 118 P C 0.922 178.071 177.300 -0.252 0.000 1.195 118 P CA 0.180 63.103 63.100 -0.294 0.000 0.768 118 P CB 0.261 31.865 31.700 -0.159 0.000 0.838 119 L N 1.705 122.834 121.223 -0.156 0.000 2.263 119 L HA -0.196 4.142 4.340 -0.003 0.000 0.216 119 L C 1.396 178.210 176.870 -0.094 0.000 1.111 119 L CA 1.619 56.387 54.840 -0.120 0.000 0.773 119 L CB -0.679 41.334 42.059 -0.078 0.000 0.906 119 L HN 0.504 nan 8.230 nan 0.000 0.439 120 D N -1.934 118.423 120.400 -0.071 0.000 2.363 120 D HA -0.044 4.594 4.640 -0.003 0.000 0.214 120 D C 0.976 177.261 176.300 -0.025 0.000 1.093 120 D CA -0.163 53.818 54.000 -0.031 0.000 0.837 120 D CB 0.005 40.807 40.800 0.005 0.000 0.948 120 D HN 0.009 nan 8.370 nan 0.000 0.507 121 M N 2.063 121.604 119.600 -0.098 0.000 2.356 121 M HA 0.017 4.495 4.480 -0.003 0.000 0.348 121 M C 0.812 177.085 176.300 -0.045 0.000 1.595 121 M CA 0.305 55.543 55.300 -0.103 0.000 1.095 121 M CB 0.744 33.113 32.600 -0.384 0.000 1.963 121 M HN -0.004 nan 8.290 nan 0.000 0.459 122 K N 3.534 123.958 120.400 0.041 0.000 2.240 122 K HA 0.155 4.473 4.320 -0.003 0.000 0.202 122 K C -0.057 176.588 176.600 0.075 0.000 1.053 122 K CA 0.508 56.822 56.287 0.045 0.000 0.973 122 K CB 0.137 32.669 32.500 0.054 0.000 0.924 122 K HN 0.541 nan 8.250 nan 0.000 0.477 123 D N 1.378 121.857 120.400 0.131 0.000 2.593 123 D HA 0.152 4.790 4.640 -0.003 0.000 0.251 123 D C 0.223 176.681 176.300 0.264 0.000 1.140 123 D CA -0.503 53.591 54.000 0.156 0.000 0.855 123 D CB 1.940 42.817 40.800 0.128 0.000 1.267 123 D HN 0.172 nan 8.370 nan 0.000 0.532 124 K N 3.090 123.657 120.400 0.277 0.000 2.426 124 K HA 0.132 4.450 4.320 -0.003 0.000 0.193 124 K C 1.288 178.084 176.600 0.327 0.000 1.028 124 K CA -0.065 56.468 56.287 0.410 0.000 1.047 124 K CB 0.410 33.166 32.500 0.426 0.000 0.821 124 K HN 0.192 nan 8.250 nan 0.000 0.513 125 R N 1.083 121.712 120.500 0.214 0.000 2.096 125 R HA -0.106 4.232 4.340 -0.003 0.000 0.240 125 R C -0.749 175.629 176.300 0.130 0.000 1.139 125 R CA 1.824 58.006 56.100 0.137 0.000 0.952 125 R CB -1.291 29.062 30.300 0.088 0.000 0.854 125 R HN 0.294 nan 8.270 nan 0.000 0.436 126 P HA -0.145 nan 4.420 nan 0.000 0.217 126 P C 0.693 178.006 177.300 0.022 0.000 1.150 126 P CA 1.318 64.445 63.100 0.045 0.000 0.832 126 P CB -0.054 31.643 31.700 -0.005 0.000 0.787 127 Y N -1.052 119.314 120.300 0.109 0.000 2.200 127 Y HA -0.142 4.407 4.550 -0.002 0.000 0.290 127 Y C 2.387 178.319 175.900 0.053 0.000 1.137 127 Y CA 0.902 59.066 58.100 0.107 0.000 1.163 127 Y CB -1.456 37.104 38.460 0.167 0.000 0.988 127 Y HN -0.264 nan 8.280 nan 0.000 0.518 128 V N 0.148 120.177 119.914 0.191 0.000 2.343 128 V HA -0.286 3.832 4.120 -0.003 0.000 0.247 128 V C 1.772 177.877 176.094 0.017 0.000 1.051 128 V CA 2.134 64.517 62.300 0.138 0.000 1.036 128 V CB -0.559 31.325 31.823 0.102 0.000 0.654 128 V HN 0.351 nan 8.190 nan 0.000 0.451 129 D N -0.253 120.139 120.400 -0.013 0.000 2.144 129 D HA -0.129 4.509 4.640 -0.003 0.000 0.199 129 D C 2.428 178.690 176.300 -0.062 0.000 0.984 129 D CA 1.116 55.068 54.000 -0.081 0.000 0.834 129 D CB -0.254 40.514 40.800 -0.053 0.000 0.955 129 D HN 0.360 nan 8.370 nan 0.000 0.465 130 R N 0.405 120.902 120.500 -0.005 0.000 2.075 130 R HA -0.002 4.336 4.340 -0.003 0.000 0.232 130 R C 2.242 178.585 176.300 0.071 0.000 1.126 130 R CA 1.145 57.250 56.100 0.008 0.000 0.963 130 R CB -0.220 30.084 30.300 0.005 0.000 0.858 130 R HN 0.099 nan 8.270 nan 0.000 0.435 131 A N 1.153 124.084 122.820 0.185 0.000 1.933 131 A HA -0.140 4.178 4.320 -0.003 0.000 0.218 131 A C 2.120 179.919 177.584 0.358 0.000 1.175 131 A CA 1.164 53.452 52.037 0.418 0.000 0.628 131 A CB -0.441 18.950 19.000 0.651 0.000 0.814 131 A HN 0.183 nan 8.150 nan 0.000 0.444 132 I N -0.384 120.127 120.570 -0.099 0.000 2.226 132 I HA -0.219 3.949 4.170 -0.003 0.000 0.245 132 I C 2.424 178.460 176.117 -0.134 0.000 1.100 132 I CA 1.276 62.318 61.300 -0.429 0.000 1.374 132 I CB -0.266 37.333 38.000 -0.668 0.000 1.057 132 I HN 0.271 nan 8.210 nan 0.000 0.413 133 E N 0.449 120.587 120.200 -0.103 0.000 2.106 133 E HA -0.138 4.210 4.350 -0.003 0.000 0.192 133 E C 2.380 178.920 176.600 -0.100 0.000 0.984 133 E CA 1.078 57.424 56.400 -0.091 0.000 0.806 133 E CB -0.235 29.415 29.700 -0.083 0.000 0.750 133 E HN 0.366 nan 8.360 nan 0.000 0.458 134 S N 0.455 116.088 115.700 -0.111 0.000 2.368 134 S HA -0.097 4.371 4.470 -0.003 0.000 0.224 134 S C 2.233 176.661 174.600 -0.286 0.000 1.029 134 S CA 0.947 58.940 58.200 -0.346 0.000 0.988 134 S CB -0.145 62.673 63.200 -0.637 0.000 0.838 134 S HN 0.058 nan 8.310 nan 0.000 0.462 135 V N 1.927 121.885 119.914 0.073 0.000 2.343 135 V HA -0.153 3.965 4.120 -0.003 0.000 0.247 135 V C 2.337 178.402 176.094 -0.049 0.000 1.051 135 V CA 1.596 63.995 62.300 0.165 0.000 1.036 135 V CB -0.610 31.395 31.823 0.305 0.000 0.654 135 V HN 0.372 nan 8.190 nan 0.000 0.451 136 R N -0.255 120.212 120.500 -0.056 0.000 2.193 136 R HA -0.085 4.253 4.340 -0.003 0.000 0.229 136 R C 2.350 178.598 176.300 -0.087 0.000 1.110 136 R CA 1.026 57.078 56.100 -0.080 0.000 0.988 136 R CB -0.251 30.003 30.300 -0.078 0.000 0.871 136 R HN 0.496 nan 8.270 nan 0.000 0.458 137 R N 0.047 120.486 120.500 -0.102 0.000 2.276 137 R HA -0.028 4.310 4.340 -0.003 0.000 0.203 137 R C 1.798 178.053 176.300 -0.074 0.000 1.017 137 R CA 1.060 57.101 56.100 -0.098 0.000 1.010 137 R CB 0.377 30.599 30.300 -0.130 0.000 0.900 137 R HN 0.212 nan 8.270 nan 0.000 0.469 138 V N -3.729 116.149 119.914 -0.059 0.000 3.562 138 V HA 0.125 4.243 4.120 -0.003 0.000 0.270 138 V C 1.641 177.714 176.094 -0.035 0.000 1.418 138 V CA -0.076 62.221 62.300 -0.006 0.000 1.033 138 V CB -0.039 31.862 31.823 0.129 0.000 0.820 138 V HN -0.020 nan 8.190 nan 0.000 0.441 139 I N 1.656 122.152 120.570 -0.124 0.000 2.315 139 I HA -0.184 3.984 4.170 -0.003 0.000 0.251 139 I C 2.288 178.371 176.117 -0.055 0.000 1.125 139 I CA 1.931 63.140 61.300 -0.151 0.000 1.392 139 I CB -0.244 37.649 38.000 -0.178 0.000 1.065 139 I HN 0.231 nan 8.210 nan 0.000 0.424 140 K N -0.244 120.119 120.400 -0.062 0.000 2.147 140 K HA -0.062 4.257 4.320 -0.003 0.000 0.205 140 K C 2.000 178.545 176.600 -0.092 0.000 1.049 140 K CA 1.307 57.555 56.287 -0.065 0.000 0.936 140 K CB -0.569 31.887 32.500 -0.074 0.000 0.722 140 K HN 0.266 nan 8.250 nan 0.000 0.446 141 V N 0.590 120.443 119.914 -0.101 0.000 2.407 141 V HA -0.261 3.857 4.120 -0.003 0.000 0.248 141 V C 2.172 178.191 176.094 -0.125 0.000 1.055 141 V CA 2.020 64.202 62.300 -0.196 0.000 1.049 141 V CB -0.742 31.005 31.823 -0.128 0.000 0.662 141 V HN 0.358 nan 8.190 nan 0.000 0.455 142 A N -0.468 122.389 122.820 0.063 0.000 1.897 142 A HA -0.189 4.129 4.320 -0.003 0.000 0.215 142 A C 2.168 179.829 177.584 0.130 0.000 1.181 142 A CA 1.567 53.717 52.037 0.187 0.000 0.620 142 A CB -0.420 18.768 19.000 0.313 0.000 0.821 142 A HN 0.599 nan 8.150 nan 0.000 0.443 143 E N 0.140 120.376 120.200 0.059 0.000 2.049 143 E HA -0.229 4.119 4.350 -0.003 0.000 0.198 143 E C 1.502 178.117 176.600 0.025 0.000 1.007 143 E CA 1.455 57.879 56.400 0.040 0.000 0.809 143 E CB -0.307 29.396 29.700 0.006 0.000 0.749 143 E HN 0.552 nan 8.360 nan 0.000 0.450 144 D N -0.040 120.336 120.400 -0.041 0.000 2.144 144 D HA -0.140 4.498 4.640 -0.003 0.000 0.200 144 D C 1.731 178.035 176.300 0.006 0.000 0.978 144 D CA 1.031 54.991 54.000 -0.067 0.000 0.833 144 D CB -0.423 40.273 40.800 -0.173 0.000 0.961 144 D HN 0.342 nan 8.370 nan 0.000 0.470 145 Y N 0.398 120.675 120.300 -0.039 0.000 2.497 145 Y HA -0.008 4.540 4.550 -0.004 0.000 0.292 145 Y C 1.618 177.541 175.900 0.037 0.000 1.137 145 Y CA 0.236 58.313 58.100 -0.038 0.000 1.285 145 Y CB 0.282 38.718 38.460 -0.040 0.000 0.991 145 Y HN 0.062 nan 8.280 nan 0.000 0.556 146 G N 1.049 109.963 108.800 0.190 0.000 2.182 146 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.248 146 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.248 146 G C -0.469 174.512 174.900 0.135 0.000 1.042 146 G CA -0.077 45.103 45.100 0.134 0.000 0.775 146 G HN 0.118 nan 8.290 nan 0.000 0.501 147 I N 0.484 121.155 120.570 0.167 0.000 2.441 147 I HA 0.486 4.654 4.170 -0.003 0.000 0.295 147 I C 0.926 177.148 176.117 0.174 0.000 0.994 147 I CA -2.385 59.007 61.300 0.153 0.000 1.144 147 I CB 1.496 39.593 38.000 0.162 0.000 1.314 147 I HN 0.050 nan 8.210 nan 0.000 0.445 148 I N 5.751 126.411 120.570 0.150 0.000 2.416 148 I HA 0.020 4.188 4.170 -0.003 0.000 0.288 148 I C -0.697 175.557 176.117 0.228 0.000 1.051 148 I CA -0.336 61.066 61.300 0.171 0.000 1.375 148 I CB 0.318 38.396 38.000 0.130 0.000 1.407 148 I HN 0.403 nan 8.210 nan 0.000 0.516 149 Y N 7.092 127.478 120.300 0.143 0.000 2.595 149 Y HA 0.579 5.127 4.550 -0.004 0.000 0.336 149 Y C 0.216 176.166 175.900 0.084 0.000 0.996 149 Y CA -0.854 57.355 58.100 0.181 0.000 1.260 149 Y CB 0.614 39.199 38.460 0.208 0.000 1.108 149 Y HN 0.604 nan 8.280 nan 0.000 0.509 150 A N 6.451 129.314 122.820 0.072 0.000 2.310 150 A HA 0.653 4.971 4.320 -0.003 0.000 0.299 150 A C -1.157 176.401 177.584 -0.042 0.000 1.147 150 A CA -0.710 51.346 52.037 0.031 0.000 0.818 150 A CB 0.373 19.382 19.000 0.016 0.000 1.096 150 A HN 0.792 nan 8.150 nan 0.000 0.495 151 L N 2.337 123.514 121.223 -0.078 0.000 2.277 151 L HA 0.376 4.714 4.340 -0.003 0.000 0.284 151 L C 0.400 177.189 176.870 -0.135 0.000 1.028 151 L CA -0.261 54.445 54.840 -0.223 0.000 0.835 151 L CB 1.102 42.730 42.059 -0.719 0.000 1.215 151 L HN 0.870 nan 8.230 nan 0.000 0.425 152 E N 2.688 122.893 120.200 0.009 0.000 2.338 152 E HA 0.271 4.619 4.350 -0.003 0.000 0.272 152 E C -0.993 175.595 176.600 -0.020 0.000 1.029 152 E CA -0.623 55.740 56.400 -0.061 0.000 0.872 152 E CB 1.440 31.055 29.700 -0.141 0.000 1.015 152 E HN 0.323 nan 8.360 nan 0.000 0.417 153 V N 6.526 126.390 119.914 -0.083 0.000 2.348 153 V HA 0.191 4.309 4.120 -0.003 0.000 0.270 153 V C 0.219 176.210 176.094 -0.171 0.000 1.037 153 V CA -0.393 61.857 62.300 -0.084 0.000 0.872 153 V CB 0.522 32.298 31.823 -0.078 0.000 1.002 153 V HN 0.540 nan 8.190 nan 0.000 0.464 154 V N 2.791 122.547 119.914 -0.264 0.000 3.096 154 V HA 0.724 4.842 4.120 -0.003 0.000 0.319 154 V C 0.030 175.948 176.094 -0.293 0.000 1.103 154 V CA -1.209 60.700 62.300 -0.651 0.000 1.016 154 V CB 1.950 33.368 31.823 -0.675 0.000 1.090 154 V HN 0.867 nan 8.190 nan 0.000 0.449 155 N N 1.515 120.109 118.700 -0.177 0.000 2.371 155 N HA 0.112 4.850 4.740 -0.003 0.000 0.243 155 N C 1.028 176.509 175.510 -0.049 0.000 1.287 155 N CA 0.141 53.190 53.050 -0.001 0.000 0.911 155 N CB 0.200 38.787 38.487 0.167 0.000 1.142 155 N HN 0.874 nan 8.380 nan 0.000 0.451 156 R N -0.535 119.831 120.500 -0.223 0.000 2.211 156 R HA -0.148 4.190 4.340 -0.003 0.000 0.240 156 R C 0.470 176.598 176.300 -0.287 0.000 1.144 156 R CA 1.449 57.363 56.100 -0.311 0.000 0.992 156 R CB -0.750 29.235 30.300 -0.524 0.000 0.869 156 R HN 0.551 nan 8.270 nan 0.000 0.462 157 F N 1.096 121.104 119.950 0.097 0.000 2.664 157 F HA 0.189 4.711 4.527 -0.008 0.000 0.296 157 F C 1.762 177.625 175.800 0.105 0.000 1.125 157 F CA 0.459 58.517 58.000 0.096 0.000 1.444 157 F CB 0.131 39.197 39.000 0.109 0.000 1.114 157 F HN 0.044 nan 8.300 nan 0.000 0.576 158 E N -1.436 118.933 120.200 0.280 0.000 2.389 158 E HA 0.091 4.439 4.350 -0.003 0.000 0.199 158 E C 0.777 177.517 176.600 0.233 0.000 0.978 158 E CA 0.190 56.736 56.400 0.243 0.000 0.912 158 E CB 0.640 30.594 29.700 0.424 0.000 0.907 158 E HN 0.111 nan 8.360 nan 0.000 0.494 159 Q N -1.322 118.608 119.800 0.217 0.000 2.782 159 Q HA 0.144 4.482 4.340 -0.003 0.000 0.308 159 Q C -1.219 174.954 176.000 0.288 0.000 0.883 159 Q CA -0.483 55.469 55.803 0.249 0.000 0.755 159 Q CB 1.176 29.969 28.738 0.092 0.000 1.454 159 Q HN 0.278 nan 8.270 nan 0.000 0.452 160 W N 0.218 121.509 121.300 -0.016 0.000 1.952 160 W HA 0.229 4.890 4.660 0.001 0.000 0.236 160 W C 0.350 176.882 176.519 0.023 0.000 0.880 160 W CA 0.027 57.359 57.345 -0.023 0.000 1.095 160 W CB -0.308 29.122 29.460 -0.050 0.000 0.933 160 W HN 0.414 nan 8.180 nan 0.000 0.553 161 L N 1.794 122.724 121.223 -0.488 0.000 2.023 161 L HA 0.025 4.363 4.340 -0.003 0.000 0.205 161 L C 0.464 177.324 176.870 -0.017 0.000 1.073 161 L CA 1.502 56.150 54.840 -0.319 0.000 0.745 161 L CB -0.494 41.405 42.059 -0.266 0.000 0.900 161 L HN -0.169 nan 8.230 nan 0.000 0.435 162 C N 0.208 119.530 119.300 0.036 0.000 2.455 162 C HA 0.229 4.687 4.460 -0.003 0.000 0.321 162 C C 1.012 176.006 174.990 0.006 0.000 1.102 162 C CA -0.835 58.205 59.018 0.037 0.000 1.413 162 C CB 0.098 27.838 27.740 0.001 0.000 1.952 162 C HN 0.359 nan 8.230 nan 0.000 0.428 163 N N 1.099 119.792 118.700 -0.011 0.000 2.325 163 N HA 0.042 4.780 4.740 -0.003 0.000 0.182 163 N C -0.084 175.392 175.510 -0.056 0.000 1.088 163 N CA 0.295 53.321 53.050 -0.040 0.000 0.879 163 N CB 0.438 38.898 38.487 -0.045 0.000 0.983 163 N HN 0.830 nan 8.380 nan 0.000 0.471 164 D N -1.202 119.171 120.400 -0.046 0.000 2.559 164 D HA 0.354 4.992 4.640 -0.003 0.000 0.250 164 D C 0.581 176.853 176.300 -0.047 0.000 1.135 164 D CA -0.878 53.089 54.000 -0.056 0.000 0.955 164 D CB 0.752 41.517 40.800 -0.059 0.000 1.442 164 D HN -0.126 nan 8.370 nan 0.000 0.471 165 A N 0.645 123.436 122.820 -0.047 0.000 1.908 165 A HA -0.235 4.083 4.320 -0.003 0.000 0.218 165 A C 1.943 179.511 177.584 -0.025 0.000 1.181 165 A CA 2.271 54.286 52.037 -0.035 0.000 0.627 165 A CB -0.829 18.156 19.000 -0.025 0.000 0.818 165 A HN 0.679 nan 8.150 nan 0.000 0.445 166 K N -0.228 120.159 120.400 -0.022 0.000 2.044 166 K HA -0.227 4.092 4.320 -0.003 0.000 0.210 166 K C 1.935 178.535 176.600 -0.001 0.000 1.049 166 K CA 1.888 58.169 56.287 -0.011 0.000 0.927 166 K CB -0.217 32.276 32.500 -0.012 0.000 0.713 166 K HN 0.658 nan 8.250 nan 0.000 0.443 167 E N -0.299 119.901 120.200 -0.001 0.000 2.072 167 E HA -0.171 4.177 4.350 -0.003 0.000 0.191 167 E C 1.969 178.585 176.600 0.027 0.000 0.985 167 E CA 0.982 57.394 56.400 0.020 0.000 0.801 167 E CB -0.090 29.624 29.700 0.022 0.000 0.750 167 E HN 0.445 nan 8.360 nan 0.000 0.452 168 A N 1.121 123.925 122.820 -0.027 0.000 1.930 168 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 168 A C 2.140 179.712 177.584 -0.021 0.000 1.175 168 A CA 0.873 52.857 52.037 -0.088 0.000 0.627 168 A CB -0.483 18.427 19.000 -0.150 0.000 0.815 168 A HN 0.123 nan 8.150 nan 0.000 0.443 169 I N -0.234 120.333 120.570 -0.005 0.000 2.286 169 I HA -0.264 3.905 4.170 -0.003 0.000 0.248 169 I C 2.925 179.061 176.117 0.031 0.000 1.115 169 I CA 0.985 62.292 61.300 0.011 0.000 1.392 169 I CB -0.275 37.729 38.000 0.006 0.000 1.065 169 I HN 0.351 nan 8.210 nan 0.000 0.418 170 A N 0.528 123.369 122.820 0.037 0.000 1.933 170 A HA -0.241 4.077 4.320 -0.003 0.000 0.218 170 A C 2.209 179.819 177.584 0.043 0.000 1.175 170 A CA 1.372 53.426 52.037 0.029 0.000 0.628 170 A CB -0.875 18.140 19.000 0.024 0.000 0.814 170 A HN 0.406 nan 8.150 nan 0.000 0.444 171 F N 0.860 120.758 119.950 -0.086 0.000 2.075 171 F HA -0.054 4.471 4.527 -0.004 0.000 0.297 171 F C 2.615 178.352 175.800 -0.105 0.000 1.113 171 F CA 1.129 59.063 58.000 -0.111 0.000 1.218 171 F CB -0.607 38.270 39.000 -0.204 0.000 0.984 171 F HN 0.248 nan 8.300 nan 0.000 0.472 172 A N -0.041 122.910 122.820 0.218 0.000 1.908 172 A HA -0.227 4.091 4.320 -0.003 0.000 0.218 172 A C 1.971 179.586 177.584 0.053 0.000 1.181 172 A CA 2.122 54.232 52.037 0.122 0.000 0.627 172 A CB -1.096 17.938 19.000 0.056 0.000 0.818 172 A HN 0.438 nan 8.150 nan 0.000 0.445 173 D N -0.011 120.405 120.400 0.028 0.000 2.144 173 D HA -0.053 4.585 4.640 -0.003 0.000 0.199 173 D C 2.189 178.473 176.300 -0.027 0.000 0.984 173 D CA 1.510 55.511 54.000 0.001 0.000 0.834 173 D CB -0.406 40.393 40.800 -0.002 0.000 0.955 173 D HN 0.445 nan 8.370 nan 0.000 0.465 174 A N 0.400 123.183 122.820 -0.061 0.000 1.898 174 A HA -0.113 4.205 4.320 -0.003 0.000 0.216 174 A C 2.483 180.003 177.584 -0.107 0.000 1.181 174 A CA 1.045 53.015 52.037 -0.112 0.000 0.620 174 A CB -0.676 18.199 19.000 -0.208 0.000 0.819 174 A HN 0.145 nan 8.150 nan 0.000 0.442 175 V N 0.294 120.156 119.914 -0.087 0.000 2.407 175 V HA -0.203 3.915 4.120 -0.003 0.000 0.248 175 V C 1.106 177.176 176.094 -0.039 0.000 1.055 175 V CA 1.682 63.949 62.300 -0.055 0.000 1.049 175 V CB -1.174 30.658 31.823 0.016 0.000 0.662 175 V HN 0.821 nan 8.190 nan 0.000 0.455 176 D N 0.365 120.752 120.400 -0.022 0.000 2.812 176 D HA -0.180 4.458 4.640 -0.003 0.000 0.237 176 D C -0.171 176.122 176.300 -0.012 0.000 1.162 176 D CA 0.934 54.924 54.000 -0.016 0.000 0.740 176 D CB -0.913 39.872 40.800 -0.025 0.000 1.000 176 D HN 0.558 nan 8.370 nan 0.000 0.416 177 S N 1.025 116.725 115.700 -0.000 0.000 2.541 177 S HA 0.719 5.187 4.470 -0.003 0.000 0.280 177 S C -2.077 172.537 174.600 0.023 0.000 1.112 177 S CA -1.197 57.005 58.200 0.003 0.000 0.925 177 S CB 2.012 65.207 63.200 -0.009 0.000 1.067 177 S HN -0.050 nan 8.310 nan 0.000 0.479 178 P HA 0.118 nan 4.420 nan 0.000 0.222 178 P C 0.824 178.160 177.300 0.060 0.000 1.147 178 P CA 0.928 64.051 63.100 0.038 0.000 0.790 178 P CB 0.134 31.852 31.700 0.031 0.000 0.780 179 A N -1.985 120.876 122.820 0.068 0.000 2.195 179 A HA 0.049 4.367 4.320 -0.003 0.000 0.210 179 A C 0.949 178.620 177.584 0.145 0.000 1.165 179 A CA 0.066 52.169 52.037 0.110 0.000 0.806 179 A CB -0.823 18.250 19.000 0.121 0.000 0.847 179 A HN 0.293 nan 8.150 nan 0.000 0.482 180 C N 2.417 121.779 119.300 0.103 0.000 2.373 180 C HA 0.579 5.037 4.460 -0.003 0.000 0.354 180 C C -0.158 174.896 174.990 0.106 0.000 1.249 180 C CA -0.702 58.387 59.018 0.117 0.000 1.784 180 C CB -0.959 26.816 27.740 0.059 0.000 2.408 180 C HN 0.383 nan 8.230 nan 0.000 0.542 181 K N 4.106 124.579 120.400 0.123 0.000 2.395 181 K HA 0.656 4.974 4.320 -0.003 0.000 0.245 181 K C -0.884 175.743 176.600 0.046 0.000 1.017 181 K CA -0.596 55.746 56.287 0.091 0.000 0.852 181 K CB 1.643 34.218 32.500 0.124 0.000 1.311 181 K HN 0.417 nan 8.250 nan 0.000 0.452 182 V N 1.121 121.052 119.914 0.028 0.000 2.713 182 V HA 0.327 4.445 4.120 -0.003 0.000 0.307 182 V C -0.152 175.942 176.094 -0.000 0.000 1.052 182 V CA -0.646 61.639 62.300 -0.024 0.000 0.967 182 V CB 1.534 33.340 31.823 -0.028 0.000 1.019 182 V HN 0.639 nan 8.190 nan 0.000 0.459 183 Q N 3.411 123.183 119.800 -0.046 0.000 2.292 183 Q HA 0.596 4.934 4.340 -0.003 0.000 0.270 183 Q C -1.881 174.044 176.000 -0.125 0.000 1.024 183 Q CA -0.539 55.227 55.803 -0.062 0.000 0.768 183 Q CB 1.770 30.460 28.738 -0.080 0.000 1.250 183 Q HN 0.702 nan 8.270 nan 0.000 0.447 184 L N 2.051 123.182 121.223 -0.154 0.000 2.358 184 L HA 0.612 4.950 4.340 -0.003 0.000 0.268 184 L C -0.408 176.146 176.870 -0.527 0.000 1.032 184 L CA -0.833 53.865 54.840 -0.237 0.000 0.805 184 L CB 1.605 43.611 42.059 -0.090 0.000 1.253 184 L HN 0.667 nan 8.230 nan 0.000 0.452 185 D N -0.514 119.685 120.400 -0.334 0.000 2.788 185 D HA 0.108 4.746 4.640 -0.003 0.000 0.247 185 D C 0.805 177.026 176.300 -0.133 0.000 1.236 185 D CA -0.250 53.611 54.000 -0.232 0.000 0.898 185 D CB 2.044 42.951 40.800 0.179 0.000 1.401 185 D HN 0.679 nan 8.370 nan 0.000 0.549 186 T N 1.406 115.869 114.554 -0.152 0.000 2.778 186 T HA -0.214 4.135 4.350 -0.003 0.000 0.269 186 T C 1.857 176.635 174.700 0.131 0.000 1.050 186 T CA 0.814 62.954 62.100 0.067 0.000 1.137 186 T CB -0.467 68.448 68.868 0.079 0.000 0.860 186 T HN 0.407 nan 8.240 nan 0.000 0.468 187 F N 2.488 122.403 119.950 -0.058 0.000 2.102 187 F HA -0.085 4.440 4.527 -0.003 0.000 0.298 187 F C 2.504 178.236 175.800 -0.112 0.000 1.105 187 F CA 1.455 59.388 58.000 -0.112 0.000 1.239 187 F CB -0.556 38.298 39.000 -0.243 0.000 0.991 187 F HN 0.188 nan 8.300 nan 0.000 0.474 188 H N -0.070 118.912 119.070 -0.146 0.000 2.395 188 H HA -0.050 4.503 4.556 -0.004 0.000 0.299 188 H C 2.330 177.522 175.328 -0.227 0.000 1.070 188 H CA 1.802 57.695 56.048 -0.258 0.000 1.356 188 H CB -0.598 29.136 29.762 -0.047 0.000 1.401 188 H HN 0.366 nan 8.280 nan 0.000 0.524 189 M N 0.462 120.034 119.600 -0.048 0.000 2.159 189 M HA -0.163 4.315 4.480 -0.003 0.000 0.263 189 M C 2.124 178.225 176.300 -0.332 0.000 1.063 189 M CA 1.316 56.519 55.300 -0.162 0.000 1.110 189 M CB -0.263 32.292 32.600 -0.076 0.000 1.374 189 M HN 0.111 nan 8.290 nan 0.000 0.411 190 N N 0.693 119.288 118.700 -0.174 0.000 2.272 190 N HA -0.144 4.594 4.740 -0.003 0.000 0.185 190 N C 1.088 176.481 175.510 -0.195 0.000 1.014 190 N CA 1.263 54.233 53.050 -0.134 0.000 0.870 190 N CB 0.082 38.607 38.487 0.064 0.000 0.975 190 N HN 0.166 nan 8.380 nan 0.000 0.433 191 I N 0.150 120.586 120.570 -0.223 0.000 2.731 191 I HA 0.055 4.224 4.170 -0.003 0.000 0.260 191 I C 1.713 177.742 176.117 -0.147 0.000 1.138 191 I CA 0.844 62.048 61.300 -0.158 0.000 1.461 191 I CB -0.671 37.240 38.000 -0.148 0.000 1.128 191 I HN 0.121 nan 8.210 nan 0.000 0.438 192 E N 0.391 120.489 120.200 -0.170 0.000 2.340 192 E HA 0.095 4.444 4.350 -0.003 0.000 0.198 192 E C 0.312 176.808 176.600 -0.173 0.000 0.961 192 E CA 0.175 56.484 56.400 -0.152 0.000 0.905 192 E CB 0.436 30.062 29.700 -0.124 0.000 0.884 192 E HN 0.392 nan 8.360 nan 0.000 0.491 193 E N 1.214 121.262 120.200 -0.254 0.000 2.227 193 E HA 0.153 4.501 4.350 -0.003 0.000 0.282 193 E C 0.580 177.005 176.600 -0.292 0.000 1.015 193 E CA -0.100 56.136 56.400 -0.274 0.000 0.823 193 E CB 1.545 31.037 29.700 -0.346 0.000 1.081 193 E HN -0.134 nan 8.360 nan 0.000 0.396 194 T N 1.135 115.576 114.554 -0.188 0.000 2.867 194 T HA -0.083 4.265 4.350 -0.003 0.000 0.268 194 T C 0.862 175.470 174.700 -0.154 0.000 1.057 194 T CA 1.128 63.142 62.100 -0.144 0.000 1.136 194 T CB 0.157 68.974 68.868 -0.085 0.000 0.874 194 T HN 0.333 nan 8.240 nan 0.000 0.466 195 S N -0.547 115.053 115.700 -0.168 0.000 2.677 195 S HA 0.448 4.916 4.470 -0.003 0.000 0.283 195 S C 0.241 174.777 174.600 -0.107 0.000 1.159 195 S CA -0.801 57.339 58.200 -0.100 0.000 1.001 195 S CB 0.311 63.497 63.200 -0.023 0.000 1.032 195 S HN 0.135 nan 8.310 nan 0.000 0.487 196 F N 3.343 123.268 119.950 -0.042 0.000 2.102 196 F HA 0.026 4.552 4.527 -0.002 0.000 0.298 196 F C 2.620 178.406 175.800 -0.022 0.000 1.105 196 F CA 1.677 59.654 58.000 -0.039 0.000 1.239 196 F CB -0.220 38.740 39.000 -0.066 0.000 0.991 196 F HN 0.592 nan 8.300 nan 0.000 0.474 197 R N 0.668 121.277 120.500 0.182 0.000 2.080 197 R HA -0.184 4.154 4.340 -0.003 0.000 0.236 197 R C 1.860 178.192 176.300 0.053 0.000 1.137 197 R CA 2.195 58.350 56.100 0.091 0.000 0.943 197 R CB -0.462 29.878 30.300 0.068 0.000 0.846 197 R HN 0.155 nan 8.270 nan 0.000 0.431 198 D N 0.180 120.601 120.400 0.035 0.000 2.144 198 D HA -0.145 4.493 4.640 -0.003 0.000 0.199 198 D C 1.723 178.027 176.300 0.007 0.000 0.984 198 D CA 1.505 55.513 54.000 0.013 0.000 0.834 198 D CB -0.284 40.515 40.800 -0.002 0.000 0.955 198 D HN 0.436 nan 8.370 nan 0.000 0.465 199 A N 1.059 123.880 122.820 0.002 0.000 1.877 199 A HA -0.140 4.179 4.320 -0.003 0.000 0.216 199 A C 2.191 179.790 177.584 0.024 0.000 1.186 199 A CA 0.835 52.871 52.037 -0.002 0.000 0.620 199 A CB -0.444 18.541 19.000 -0.025 0.000 0.822 199 A HN 0.101 nan 8.150 nan 0.000 0.443 200 I N 0.195 120.794 120.570 0.048 0.000 2.226 200 I HA -0.202 3.966 4.170 -0.003 0.000 0.245 200 I C 2.451 178.574 176.117 0.009 0.000 1.100 200 I CA 1.156 62.477 61.300 0.034 0.000 1.374 200 I CB -1.366 36.645 38.000 0.020 0.000 1.057 200 I HN 0.297 nan 8.210 nan 0.000 0.413 201 L N 0.660 121.892 121.223 0.014 0.000 2.131 201 L HA -0.175 4.164 4.340 -0.003 0.000 0.210 201 L C 2.717 179.594 176.870 0.013 0.000 1.092 201 L CA 1.248 56.096 54.840 0.013 0.000 0.759 201 L CB -0.773 41.296 42.059 0.015 0.000 0.903 201 L HN 0.186 nan 8.230 nan 0.000 0.435 202 A N -1.029 121.798 122.820 0.011 0.000 2.019 202 A HA -0.184 4.134 4.320 -0.003 0.000 0.219 202 A C 2.078 179.669 177.584 0.012 0.000 1.164 202 A CA 1.431 53.473 52.037 0.009 0.000 0.644 202 A CB -0.840 18.162 19.000 0.003 0.000 0.805 202 A HN 0.576 nan 8.150 nan 0.000 0.449 203 C N 0.111 119.419 119.300 0.013 0.000 2.625 203 C HA 0.207 4.665 4.460 -0.003 0.000 0.285 203 C C 1.118 176.126 174.990 0.030 0.000 1.279 203 C CA -0.731 58.298 59.018 0.018 0.000 1.698 203 C CB -1.937 25.810 27.740 0.012 0.000 1.821 203 C HN 0.532 nan 8.230 nan 0.000 0.600 204 K N 1.245 121.663 120.400 0.030 0.000 2.466 204 K HA 0.211 4.529 4.320 -0.003 0.000 0.278 204 K C 1.300 177.932 176.600 0.053 0.000 1.048 204 K CA 1.274 57.587 56.287 0.044 0.000 1.088 204 K CB -0.140 32.380 32.500 0.034 0.000 0.884 204 K HN 0.551 nan 8.250 nan 0.000 0.478 205 G N 3.775 112.621 108.800 0.076 0.000 2.168 205 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.263 205 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.263 205 G C 0.377 175.324 174.900 0.079 0.000 0.977 205 G CA 0.861 46.006 45.100 0.075 0.000 0.659 205 G HN 0.742 nan 8.290 nan 0.000 0.533 206 K N -1.436 119.014 120.400 0.083 0.000 2.520 206 K HA 0.360 4.678 4.320 -0.003 0.000 0.206 206 K C 0.472 177.128 176.600 0.094 0.000 1.122 206 K CA -0.434 55.899 56.287 0.077 0.000 1.045 206 K CB 0.720 33.250 32.500 0.049 0.000 0.932 206 K HN 0.301 nan 8.250 nan 0.000 0.571 207 M N 0.759 120.436 119.600 0.128 0.000 2.146 207 M HA 0.196 4.674 4.480 -0.003 0.000 0.352 207 M C 0.819 177.297 176.300 0.296 0.000 1.343 207 M CA 0.186 55.565 55.300 0.131 0.000 1.115 207 M CB 1.301 33.881 32.600 -0.032 0.000 1.657 207 M HN 0.160 nan 8.290 nan 0.000 0.471 208 G N 2.286 111.232 108.800 0.243 0.000 2.784 208 G HA2 0.092 4.051 3.960 -0.003 0.000 0.208 208 G HA3 0.092 4.051 3.960 -0.003 0.000 0.208 208 G C -0.257 174.877 174.900 0.390 0.000 1.120 208 G CA 0.168 45.439 45.100 0.284 0.000 0.774 208 G HN 0.665 nan 8.290 nan 0.000 0.528 209 H N -1.732 117.466 119.070 0.213 0.000 3.003 209 H HA 0.612 5.166 4.556 -0.003 0.000 0.327 209 H C -2.430 173.006 175.328 0.181 0.000 1.353 209 H CA -1.882 54.296 56.048 0.217 0.000 1.142 209 H CB 1.575 31.364 29.762 0.046 0.000 1.864 209 H HN -0.082 nan 8.280 nan 0.000 0.529 210 F N 2.246 121.907 119.950 -0.482 0.000 2.604 210 F HA 0.390 4.915 4.527 -0.003 0.000 0.316 210 F C -1.234 174.385 175.800 -0.302 0.000 1.136 210 F CA -0.261 57.524 58.000 -0.358 0.000 0.989 210 F CB 1.345 40.204 39.000 -0.235 0.000 1.258 210 F HN 0.649 nan 8.300 nan 0.000 0.451 211 H N 5.603 124.294 119.070 -0.633 0.000 2.472 211 H HA 0.670 5.224 4.556 -0.004 0.000 0.338 211 H C -1.029 174.147 175.328 -0.252 0.000 1.133 211 H CA -1.052 54.788 56.048 -0.347 0.000 1.216 211 H CB 1.922 31.527 29.762 -0.261 0.000 1.497 211 H HN 0.422 nan 8.280 nan 0.000 0.500 212 L N 2.303 123.569 121.223 0.071 0.000 2.341 212 L HA 0.650 4.988 4.340 -0.003 0.000 0.278 212 L C 0.165 177.104 176.870 0.115 0.000 1.005 212 L CA -0.633 54.318 54.840 0.184 0.000 0.818 212 L CB 2.019 44.205 42.059 0.213 0.000 1.259 212 L HN 0.764 nan 8.230 nan 0.000 0.418 213 G N 1.340 110.307 108.800 0.279 0.000 2.733 213 G HA2 0.363 4.321 3.960 -0.003 0.000 0.297 213 G HA3 0.363 4.321 3.960 -0.003 0.000 0.297 213 G C -1.235 173.867 174.900 0.336 0.000 1.452 213 G CA -0.529 44.681 45.100 0.183 0.000 0.940 213 G HN 0.327 nan 8.290 nan 0.000 0.547 214 E N 0.423 120.791 120.200 0.279 0.000 2.421 214 E HA 0.376 4.724 4.350 -0.003 0.000 0.253 214 E C 1.836 178.578 176.600 0.235 0.000 1.277 214 E CA 0.220 56.784 56.400 0.274 0.000 0.968 214 E CB 0.886 30.705 29.700 0.198 0.000 1.040 214 E HN 0.577 nan 8.360 nan 0.000 0.512 215 A N 1.599 124.528 122.820 0.181 0.000 1.948 215 A HA -0.234 4.084 4.320 -0.003 0.000 0.220 215 A C 1.215 178.995 177.584 0.327 0.000 1.177 215 A CA 2.141 54.310 52.037 0.220 0.000 0.636 215 A CB -0.564 18.506 19.000 0.118 0.000 0.815 215 A HN 0.576 nan 8.150 nan 0.000 0.449 216 N N -1.890 116.924 118.700 0.190 0.000 2.273 216 N HA 0.077 4.815 4.740 -0.003 0.000 0.231 216 N C 0.160 175.651 175.510 -0.031 0.000 1.134 216 N CA 0.129 53.249 53.050 0.117 0.000 0.856 216 N CB -0.054 38.470 38.487 0.061 0.000 1.068 216 N HN 0.477 nan 8.380 nan 0.000 0.510 217 R N -1.643 118.816 120.500 -0.068 0.000 3.872 217 R HA -0.139 4.199 4.340 -0.003 0.000 0.341 217 R C -0.830 175.403 176.300 -0.111 0.000 1.172 217 R CA 0.322 56.296 56.100 -0.210 0.000 0.901 217 R CB -2.276 27.792 30.300 -0.387 0.000 1.422 217 R HN 0.201 nan 8.270 nan 0.000 0.523 218 L N 0.745 121.945 121.223 -0.038 0.000 2.469 218 L HA 0.424 4.762 4.340 -0.003 0.000 0.253 218 L C -1.732 175.120 176.870 -0.030 0.000 1.143 218 L CA -1.864 52.954 54.840 -0.036 0.000 0.804 218 L CB 0.078 42.128 42.059 -0.015 0.000 1.214 218 L HN -0.220 nan 8.230 nan 0.000 0.476 219 P HA 0.050 nan 4.420 nan 0.000 0.265 219 P C -2.491 174.752 177.300 -0.094 0.000 1.193 219 P CA -0.700 62.352 63.100 -0.081 0.000 0.765 219 P CB -0.217 31.435 31.700 -0.080 0.000 0.823 220 P HA -0.029 nan 4.420 nan 0.000 0.265 220 P C 0.858 177.787 177.300 -0.618 0.000 1.193 220 P CA 1.004 63.896 63.100 -0.347 0.000 0.765 220 P CB 0.354 31.676 31.700 -0.631 0.000 0.823 221 G N 3.003 111.293 108.800 -0.851 0.000 2.232 221 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.226 221 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.226 221 G C 0.832 175.365 174.900 -0.613 0.000 0.996 221 G CA -0.057 44.121 45.100 -1.536 0.000 0.626 221 G HN 0.532 nan 8.290 nan 0.000 0.509 222 E N 0.390 120.421 120.200 -0.282 0.000 2.400 222 E HA 0.324 4.672 4.350 -0.003 0.000 0.195 222 E C 1.742 178.321 176.600 -0.034 0.000 1.012 222 E CA 0.449 56.770 56.400 -0.132 0.000 0.875 222 E CB 0.456 30.105 29.700 -0.085 0.000 0.859 222 E HN 0.549 nan 8.360 nan 0.000 0.498 223 G N 0.884 109.712 108.800 0.047 0.000 3.008 223 G HA2 0.190 4.148 3.960 -0.003 0.000 0.181 223 G HA3 0.190 4.148 3.960 -0.003 0.000 0.181 223 G C 0.343 175.307 174.900 0.107 0.000 1.309 223 G CA -0.568 44.585 45.100 0.088 0.000 1.009 223 G HN 0.083 nan 8.290 nan 0.000 0.584 224 R N -0.723 119.816 120.500 0.065 0.000 2.472 224 R HA 0.381 4.719 4.340 -0.003 0.000 0.279 224 R C 0.220 176.451 176.300 -0.115 0.000 0.953 224 R CA -0.410 55.697 56.100 0.011 0.000 1.088 224 R CB -0.231 30.073 30.300 0.007 0.000 1.197 224 R HN 0.203 nan 8.270 nan 0.000 0.536 225 L N 3.080 124.140 121.223 -0.271 0.000 2.483 225 L HA 0.170 4.508 4.340 -0.003 0.000 0.275 225 L C -1.590 174.787 176.870 -0.823 0.000 1.220 225 L CA -1.722 52.701 54.840 -0.695 0.000 0.833 225 L CB 0.338 41.693 42.059 -1.173 0.000 1.102 225 L HN -0.015 nan 8.230 nan 0.000 0.490 226 P HA -0.017 nan 4.420 nan 0.000 0.237 226 P C 0.186 177.224 177.300 -0.436 0.000 1.788 226 P CA -0.067 62.751 63.100 -0.470 0.000 1.061 226 P CB -0.193 31.277 31.700 -0.384 0.000 1.967 227 W N 1.087 122.392 121.300 0.009 0.000 2.342 227 W HA -0.139 4.519 4.660 -0.002 0.000 0.297 227 W C 1.826 178.451 176.519 0.177 0.000 1.213 227 W CA 0.589 58.018 57.345 0.140 0.000 1.251 227 W CB -0.679 29.052 29.460 0.453 0.000 1.136 227 W HN 0.200 nan 8.180 nan 0.000 0.526 228 D N -0.008 120.573 120.400 0.303 0.000 2.144 228 D HA -0.205 4.433 4.640 -0.003 0.000 0.199 228 D C 1.829 178.205 176.300 0.127 0.000 0.984 228 D CA 1.564 55.686 54.000 0.204 0.000 0.834 228 D CB -0.505 40.370 40.800 0.125 0.000 0.955 228 D HN 0.373 nan 8.370 nan 0.000 0.465 229 E N 0.119 120.344 120.200 0.042 0.000 2.072 229 E HA -0.157 4.192 4.350 -0.003 0.000 0.191 229 E C 2.026 178.618 176.600 -0.013 0.000 0.985 229 E CA 0.561 56.963 56.400 0.004 0.000 0.801 229 E CB 0.122 29.800 29.700 -0.036 0.000 0.750 229 E HN 0.032 nan 8.360 nan 0.000 0.452 230 I N 0.415 120.928 120.570 -0.094 0.000 2.142 230 I HA -0.225 3.944 4.170 -0.003 0.000 0.240 230 I C 2.090 178.103 176.117 -0.173 0.000 1.078 230 I CA 1.370 62.574 61.300 -0.160 0.000 1.343 230 I CB -0.900 36.918 38.000 -0.304 0.000 1.046 230 I HN 0.151 nan 8.210 nan 0.000 0.405 231 F N 0.448 120.442 119.950 0.072 0.000 2.293 231 F HA -0.043 4.483 4.527 -0.003 0.000 0.300 231 F C 2.508 178.299 175.800 -0.014 0.000 1.086 231 F CA 1.040 59.048 58.000 0.014 0.000 1.375 231 F CB -0.915 38.101 39.000 0.026 0.000 1.045 231 F HN 0.105 nan 8.300 nan 0.000 0.516 232 G N -0.212 108.681 108.800 0.155 0.000 2.402 232 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.216 232 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.216 232 G C 1.879 176.808 174.900 0.048 0.000 1.162 232 G CA 0.761 45.914 45.100 0.088 0.000 0.777 232 G HN 0.413 nan 8.290 nan 0.000 0.539 233 A N 0.447 123.279 122.820 0.020 0.000 1.930 233 A HA 0.160 4.478 4.320 -0.003 0.000 0.217 233 A C 2.417 179.985 177.584 -0.027 0.000 1.175 233 A CA 1.049 53.086 52.037 -0.001 0.000 0.627 233 A CB -0.347 18.651 19.000 -0.003 0.000 0.815 233 A HN 0.349 nan 8.150 nan 0.000 0.443 234 L N -0.719 120.461 121.223 -0.073 0.000 2.046 234 L HA -0.206 4.132 4.340 -0.003 0.000 0.208 234 L C 2.564 179.461 176.870 0.046 0.000 1.077 234 L CA 1.693 56.481 54.840 -0.087 0.000 0.747 234 L CB -0.388 41.571 42.059 -0.167 0.000 0.896 234 L HN 0.363 nan 8.230 nan 0.000 0.432 235 K N -0.233 120.202 120.400 0.060 0.000 2.097 235 K HA -0.215 4.103 4.320 -0.003 0.000 0.205 235 K C 2.001 178.629 176.600 0.046 0.000 1.050 235 K CA 1.195 57.519 56.287 0.062 0.000 0.938 235 K CB -0.082 32.452 32.500 0.055 0.000 0.718 235 K HN 0.277 nan 8.250 nan 0.000 0.442 236 E N 1.333 121.555 120.200 0.036 0.000 2.153 236 E HA -0.173 4.175 4.350 -0.003 0.000 0.194 236 E C 1.652 178.272 176.600 0.034 0.000 0.988 236 E CA 1.042 57.460 56.400 0.030 0.000 0.811 236 E CB -0.010 29.705 29.700 0.024 0.000 0.746 236 E HN 0.450 nan 8.360 nan 0.000 0.466 237 I N -3.558 117.036 120.570 0.041 0.000 3.812 237 I HA 0.364 4.532 4.170 -0.003 0.000 0.320 237 I C 1.044 177.208 176.117 0.079 0.000 1.276 237 I CA 0.400 61.732 61.300 0.053 0.000 1.164 237 I CB 0.141 38.169 38.000 0.048 0.000 1.009 237 I HN 0.093 nan 8.210 nan 0.000 0.431 238 G N 1.725 110.569 108.800 0.074 0.000 2.273 238 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.280 238 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.280 238 G C 0.002 174.959 174.900 0.095 0.000 1.047 238 G CA 0.356 45.495 45.100 0.067 0.000 0.869 238 G HN 0.737 nan 8.290 nan 0.000 0.502 239 Y N 1.416 121.713 120.300 -0.006 0.000 2.537 239 Y HA 0.372 4.920 4.550 -0.003 0.000 0.339 239 Y C 1.080 176.987 175.900 0.011 0.000 1.066 239 Y CA 0.125 58.224 58.100 -0.003 0.000 1.357 239 Y CB 0.804 39.239 38.460 -0.040 0.000 1.175 239 Y HN 0.288 nan 8.280 nan 0.000 0.525 240 D N 2.844 122.962 120.400 -0.470 0.000 2.501 240 D HA 0.205 4.843 4.640 -0.003 0.000 0.224 240 D C 0.759 176.732 176.300 -0.544 0.000 1.202 240 D CA -0.124 53.652 54.000 -0.375 0.000 0.829 240 D CB -0.042 40.654 40.800 -0.174 0.000 1.023 240 D HN 0.595 nan 8.370 nan 0.000 0.499 241 G N 0.278 108.324 108.800 -1.258 0.000 2.535 241 G HA2 0.428 4.386 3.960 -0.003 0.000 0.282 241 G HA3 0.428 4.386 3.960 -0.003 0.000 0.282 241 G C 0.245 175.001 174.900 -0.239 0.000 1.350 241 G CA -0.276 44.368 45.100 -0.761 0.000 1.039 241 G HN 0.221 nan 8.290 nan 0.000 0.509 242 T N -1.768 112.888 114.554 0.170 0.000 2.918 242 T HA 0.513 4.861 4.350 -0.003 0.000 0.302 242 T C -0.049 174.990 174.700 0.565 0.000 1.045 242 T CA -0.057 62.254 62.100 0.351 0.000 1.114 242 T CB 0.815 69.890 68.868 0.345 0.000 0.965 242 T HN 0.285 nan 8.240 nan 0.000 0.540 243 I N 2.117 122.957 120.570 0.451 0.000 2.500 243 I HA 0.420 4.588 4.170 -0.003 0.000 0.286 243 I C -0.937 175.406 176.117 0.375 0.000 1.063 243 I CA -1.106 60.455 61.300 0.435 0.000 1.062 243 I CB 2.238 40.492 38.000 0.424 0.000 1.223 243 I HN 0.430 nan 8.210 nan 0.000 0.435 244 V N 6.601 126.726 119.914 0.352 0.000 2.540 244 V HA 0.476 4.594 4.120 -0.003 0.000 0.302 244 V C 0.075 176.238 176.094 0.115 0.000 1.035 244 V CA -0.712 61.756 62.300 0.280 0.000 0.873 244 V CB 2.046 34.130 31.823 0.435 0.000 0.992 244 V HN 0.734 nan 8.190 nan 0.000 0.428 245 M N 2.508 122.115 119.600 0.012 0.000 2.216 245 M HA 0.660 5.138 4.480 -0.003 0.000 0.356 245 M C -0.225 175.910 176.300 -0.275 0.000 1.205 245 M CA 0.093 55.332 55.300 -0.102 0.000 1.122 245 M CB 1.141 33.691 32.600 -0.083 0.000 1.571 245 M HN 0.699 nan 8.290 nan 0.000 0.464 246 E N 4.216 124.176 120.200 -0.400 0.000 3.037 246 E HA 0.460 4.808 4.350 -0.003 0.000 0.220 246 E C -2.734 173.412 176.600 -0.756 0.000 1.142 246 E CA -1.890 54.117 56.400 -0.656 0.000 0.888 246 E CB 1.110 30.243 29.700 -0.945 0.000 1.329 246 E HN 0.483 nan 8.360 nan 0.000 0.409 247 P HA 0.269 nan 4.420 nan 0.000 0.290 247 P C -1.201 175.701 177.300 -0.663 0.000 1.276 247 P CA -0.310 62.517 63.100 -0.454 0.000 0.808 247 P CB 0.394 32.006 31.700 -0.147 0.000 0.966 248 F N 2.451 122.283 119.950 -0.196 0.000 2.513 248 F HA 0.416 4.942 4.527 -0.002 0.000 0.358 248 F C 0.978 176.645 175.800 -0.221 0.000 1.118 248 F CA -0.171 57.692 58.000 -0.228 0.000 1.037 248 F CB 1.219 40.050 39.000 -0.281 0.000 1.276 248 F HN 0.175 nan 8.300 nan 0.000 0.446 249 M N 1.060 120.615 119.600 -0.076 0.000 2.304 249 M HA 0.288 4.766 4.480 -0.003 0.000 0.281 249 M C 0.243 176.475 176.300 -0.112 0.000 1.014 249 M CA 0.257 55.492 55.300 -0.109 0.000 1.054 249 M CB 0.793 33.304 32.600 -0.148 0.000 1.551 249 M HN 0.213 nan 8.290 nan 0.000 0.548 250 R N 1.607 122.038 120.500 -0.116 0.000 2.589 250 R HA 0.466 4.804 4.340 -0.003 0.000 0.293 250 R C -0.383 175.857 176.300 -0.101 0.000 0.963 250 R CA -0.655 55.382 56.100 -0.106 0.000 0.905 250 R CB 1.718 31.948 30.300 -0.117 0.000 1.144 250 R HN 0.080 nan 8.270 nan 0.000 0.459 251 K N -0.338 120.016 120.400 -0.077 0.000 2.267 251 K HA 0.650 4.968 4.320 -0.003 0.000 0.236 251 K C 0.556 177.132 176.600 -0.040 0.000 1.030 251 K CA -0.226 56.025 56.287 -0.059 0.000 0.930 251 K CB 1.200 33.692 32.500 -0.013 0.000 1.182 251 K HN 0.524 nan 8.250 nan 0.000 0.474 252 G N -1.073 107.723 108.800 -0.008 0.000 2.241 252 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.244 252 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.244 252 G C 0.324 175.216 174.900 -0.013 0.000 0.998 252 G CA -0.094 45.006 45.100 0.000 0.000 0.621 252 G HN 1.001 nan 8.290 nan 0.000 0.519 253 G N -0.730 108.040 108.800 -0.050 0.000 2.820 253 G HA2 0.598 4.556 3.960 -0.003 0.000 0.291 253 G HA3 0.598 4.556 3.960 -0.003 0.000 0.291 253 G C 1.014 175.871 174.900 -0.072 0.000 1.323 253 G CA 1.009 46.068 45.100 -0.068 0.000 1.055 253 G HN 0.551 nan 8.290 nan 0.000 0.520 254 S N -1.141 114.517 115.700 -0.070 0.000 2.382 254 S HA -0.131 4.337 4.470 -0.003 0.000 0.228 254 S C 2.586 177.122 174.600 -0.106 0.000 1.027 254 S CA 1.103 59.304 58.200 0.002 0.000 0.991 254 S CB -0.196 63.090 63.200 0.143 0.000 0.823 254 S HN 0.319 nan 8.310 nan 0.000 0.469 255 V N 1.953 121.596 119.914 -0.450 0.000 2.295 255 V HA -0.178 3.940 4.120 -0.003 0.000 0.246 255 V C 2.429 178.303 176.094 -0.366 0.000 1.049 255 V CA 1.982 63.892 62.300 -0.650 0.000 1.024 255 V CB -1.072 30.254 31.823 -0.828 0.000 0.648 255 V HN 0.443 nan 8.190 nan 0.000 0.447 256 S N -0.105 115.420 115.700 -0.291 0.000 2.365 256 S HA -0.264 4.204 4.470 -0.003 0.000 0.225 256 S C 2.052 176.449 174.600 -0.338 0.000 1.039 256 S CA 1.808 59.837 58.200 -0.285 0.000 1.033 256 S CB -0.398 62.695 63.200 -0.178 0.000 0.887 256 S HN 0.554 nan 8.310 nan 0.000 0.447 257 R N 1.132 121.536 120.500 -0.161 0.000 2.092 257 R HA 0.075 4.413 4.340 -0.003 0.000 0.231 257 R C 2.592 178.816 176.300 -0.127 0.000 1.119 257 R CA 1.101 57.173 56.100 -0.046 0.000 0.970 257 R CB -0.476 29.919 30.300 0.158 0.000 0.864 257 R HN 0.429 nan 8.270 nan 0.000 0.440 258 A N 1.049 123.797 122.820 -0.120 0.000 1.969 258 A HA -0.092 4.226 4.320 -0.003 0.000 0.218 258 A C 2.096 179.557 177.584 -0.205 0.000 1.169 258 A CA 1.528 53.462 52.037 -0.172 0.000 0.635 258 A CB -0.214 18.787 19.000 0.002 0.000 0.810 258 A HN 0.250 nan 8.150 nan 0.000 0.445 259 V N -4.139 115.583 119.914 -0.320 0.000 3.542 259 V HA 0.545 4.663 4.120 -0.003 0.000 0.296 259 V C 1.190 177.002 176.094 -0.470 0.000 1.364 259 V CA 0.446 62.507 62.300 -0.398 0.000 1.118 259 V CB -0.841 30.466 31.823 -0.859 0.000 0.972 259 V HN 1.435 nan 8.190 nan 0.000 0.430 260 G N 0.450 108.834 108.800 -0.693 0.000 2.160 260 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.244 260 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.244 260 G C -0.037 173.969 174.900 -1.490 0.000 1.022 260 G CA 0.124 44.512 45.100 -1.186 0.000 0.741 260 G HN 0.877 nan 8.290 nan 0.000 0.508 261 V N 0.158 119.387 119.914 -1.142 0.000 2.320 261 V HA 0.399 4.517 4.120 -0.003 0.000 0.265 261 V C 1.064 176.829 176.094 -0.548 0.000 1.048 261 V CA -0.131 61.752 62.300 -0.693 0.000 0.865 261 V CB 0.153 31.750 31.823 -0.376 0.000 1.043 261 V HN 0.488 nan 8.190 nan 0.000 0.474 262 W N 4.377 125.645 121.300 -0.054 0.000 3.114 262 W HA 0.257 4.916 4.660 -0.003 0.000 0.279 262 W C 1.068 177.562 176.519 -0.041 0.000 1.277 262 W CA -0.820 56.496 57.345 -0.048 0.000 1.630 262 W CB 0.406 29.839 29.460 -0.045 0.000 1.087 262 W HN 0.478 nan 8.180 nan 0.000 0.637 263 R N 0.237 120.810 120.500 0.122 0.000 2.836 263 R HA 0.374 4.712 4.340 -0.003 0.000 0.269 263 R C -1.329 174.973 176.300 0.004 0.000 1.010 263 R CA -1.010 55.129 56.100 0.065 0.000 0.930 263 R CB 0.915 31.256 30.300 0.068 0.000 1.218 263 R HN -0.301 nan 8.270 nan 0.000 0.473 264 D N 0.937 121.335 120.400 -0.004 0.000 2.458 264 D HA 0.029 4.667 4.640 -0.003 0.000 0.243 264 D C 0.141 176.422 176.300 -0.032 0.000 1.146 264 D CA 0.170 54.154 54.000 -0.027 0.000 0.877 264 D CB 0.755 41.541 40.800 -0.023 0.000 1.176 264 D HN 0.502 nan 8.370 nan 0.000 0.461 265 M N 2.019 121.588 119.600 -0.051 0.000 2.347 265 M HA 0.022 4.500 4.480 -0.003 0.000 0.324 265 M C 1.174 177.441 176.300 -0.055 0.000 1.028 265 M CA 0.116 55.386 55.300 -0.050 0.000 0.988 265 M CB -0.249 32.313 32.600 -0.063 0.000 1.528 265 M HN 0.481 nan 8.290 nan 0.000 0.550 266 S N -0.866 114.796 115.700 -0.063 0.000 2.556 266 S HA 0.105 4.573 4.470 -0.003 0.000 0.216 266 S C 0.785 175.356 174.600 -0.047 0.000 0.970 266 S CA -0.016 58.141 58.200 -0.071 0.000 0.912 266 S CB -0.517 62.621 63.200 -0.102 0.000 0.790 266 S HN 0.657 nan 8.310 nan 0.000 0.504 267 N N 0.859 119.538 118.700 -0.035 0.000 2.735 267 N HA -0.201 4.537 4.740 -0.003 0.000 0.248 267 N C 0.691 176.188 175.510 -0.022 0.000 1.083 267 N CA 0.225 53.261 53.050 -0.023 0.000 0.703 267 N CB -1.515 36.961 38.487 -0.019 0.000 1.005 267 N HN 1.042 nan 8.380 nan 0.000 0.550 268 G N -1.309 107.475 108.800 -0.027 0.000 2.179 268 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.257 268 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.257 268 G C 0.292 175.179 174.900 -0.022 0.000 1.010 268 G CA 0.700 45.786 45.100 -0.023 0.000 0.736 268 G HN 1.128 nan 8.290 nan 0.000 0.513 269 A N 0.334 123.135 122.820 -0.031 0.000 2.540 269 A HA 0.583 4.901 4.320 -0.003 0.000 0.239 269 A C 1.190 178.764 177.584 -0.016 0.000 1.061 269 A CA 1.289 53.311 52.037 -0.025 0.000 0.758 269 A CB 0.119 19.094 19.000 -0.042 0.000 0.991 269 A HN 1.859 nan 8.150 nan 0.000 0.502 270 T N -0.129 114.429 114.554 0.007 0.000 2.847 270 T HA 0.307 4.655 4.350 -0.003 0.000 0.279 270 T C 0.461 175.196 174.700 0.058 0.000 0.984 270 T CA -0.082 62.031 62.100 0.021 0.000 0.988 270 T CB 0.725 69.605 68.868 0.021 0.000 1.040 270 T HN 0.509 nan 8.240 nan 0.000 0.528 271 D N 0.257 120.707 120.400 0.084 0.000 2.182 271 D HA -0.093 4.545 4.640 -0.003 0.000 0.201 271 D C 1.927 178.354 176.300 0.213 0.000 0.986 271 D CA 1.324 55.438 54.000 0.189 0.000 0.847 271 D CB -0.023 40.815 40.800 0.064 0.000 0.942 271 D HN 0.755 nan 8.370 nan 0.000 0.467 272 E N 0.316 120.584 120.200 0.113 0.000 2.107 272 E HA -0.105 4.243 4.350 -0.003 0.000 0.191 272 E C 1.886 178.559 176.600 0.121 0.000 0.982 272 E CA 0.521 56.986 56.400 0.109 0.000 0.809 272 E CB 0.016 29.750 29.700 0.056 0.000 0.756 272 E HN 0.425 nan 8.360 nan 0.000 0.459 273 E N 0.253 120.508 120.200 0.091 0.000 2.150 273 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 273 E C 2.067 178.726 176.600 0.098 0.000 0.985 273 E CA 0.665 57.108 56.400 0.071 0.000 0.814 273 E CB 0.058 29.780 29.700 0.036 0.000 0.752 273 E HN 0.211 nan 8.360 nan 0.000 0.466 274 M N 1.002 120.675 119.600 0.122 0.000 2.132 274 M HA -0.139 4.339 4.480 -0.003 0.000 0.263 274 M C 1.510 178.012 176.300 0.337 0.000 1.065 274 M CA 1.272 56.643 55.300 0.118 0.000 1.122 274 M CB -0.690 31.860 32.600 -0.083 0.000 1.365 274 M HN 0.008 nan 8.290 nan 0.000 0.411 275 D N 0.363 121.014 120.400 0.417 0.000 2.104 275 D HA -0.191 4.447 4.640 -0.003 0.000 0.194 275 D C 1.941 178.387 176.300 0.244 0.000 0.994 275 D CA 1.391 55.644 54.000 0.422 0.000 0.830 275 D CB -0.301 40.698 40.800 0.332 0.000 0.959 275 D HN 0.291 nan 8.370 nan 0.000 0.452 276 E N 0.935 121.233 120.200 0.164 0.000 2.077 276 E HA -0.115 4.233 4.350 -0.003 0.000 0.193 276 E C 2.007 178.652 176.600 0.076 0.000 0.989 276 E CA 1.057 57.514 56.400 0.096 0.000 0.800 276 E CB -0.023 29.717 29.700 0.067 0.000 0.746 276 E HN 0.163 nan 8.360 nan 0.000 0.452 277 R N -0.437 120.117 120.500 0.091 0.000 2.115 277 R HA 0.035 4.373 4.340 -0.003 0.000 0.230 277 R C 2.274 178.600 176.300 0.044 0.000 1.111 277 R CA 1.005 57.139 56.100 0.058 0.000 0.976 277 R CB -0.249 30.091 30.300 0.067 0.000 0.870 277 R HN 0.204 nan 8.270 nan 0.000 0.445 278 A N 1.178 124.048 122.820 0.082 0.000 1.897 278 A HA -0.122 4.196 4.320 -0.003 0.000 0.215 278 A C 2.010 179.620 177.584 0.044 0.000 1.181 278 A CA 0.938 52.988 52.037 0.022 0.000 0.620 278 A CB -0.244 18.758 19.000 0.003 0.000 0.821 278 A HN 0.178 nan 8.150 nan 0.000 0.443 279 R N -0.627 119.896 120.500 0.038 0.000 2.073 279 R HA -0.096 4.242 4.340 -0.003 0.000 0.234 279 R C 2.459 178.720 176.300 -0.065 0.000 1.134 279 R CA 1.552 57.625 56.100 -0.045 0.000 0.952 279 R CB -0.336 29.960 30.300 -0.006 0.000 0.850 279 R HN 0.458 nan 8.270 nan 0.000 0.433 280 R N -0.082 120.402 120.500 -0.027 0.000 2.081 280 R HA -0.086 4.252 4.340 -0.003 0.000 0.235 280 R C 2.544 178.831 176.300 -0.022 0.000 1.131 280 R CA 1.515 57.600 56.100 -0.025 0.000 0.960 280 R CB -0.323 29.965 30.300 -0.022 0.000 0.856 280 R HN 0.124 nan 8.270 nan 0.000 0.436 281 S N 0.845 116.522 115.700 -0.038 0.000 2.368 281 S HA -0.112 4.356 4.470 -0.003 0.000 0.224 281 S C 1.882 176.480 174.600 -0.003 0.000 1.029 281 S CA 0.898 59.077 58.200 -0.035 0.000 0.988 281 S CB -0.153 63.007 63.200 -0.066 0.000 0.838 281 S HN 0.210 nan 8.310 nan 0.000 0.462 282 L N 2.003 123.177 121.223 -0.081 0.000 2.046 282 L HA -0.044 4.294 4.340 -0.003 0.000 0.208 282 L C 2.406 179.175 176.870 -0.169 0.000 1.077 282 L CA 2.323 57.039 54.840 -0.207 0.000 0.747 282 L CB -1.247 40.445 42.059 -0.611 0.000 0.896 282 L HN 0.330 nan 8.230 nan 0.000 0.432 283 Q N -0.913 118.809 119.800 -0.130 0.000 2.084 283 Q HA -0.263 4.075 4.340 -0.003 0.000 0.202 283 Q C 2.138 178.080 176.000 -0.096 0.000 0.978 283 Q CA 2.207 57.944 55.803 -0.110 0.000 0.844 283 Q CB -0.769 27.926 28.738 -0.071 0.000 0.898 283 Q HN 0.557 nan 8.270 nan 0.000 0.426 284 F N -0.483 119.356 119.950 -0.186 0.000 2.095 284 F HA -0.209 4.316 4.527 -0.003 0.000 0.298 284 F C 1.826 177.447 175.800 -0.299 0.000 1.104 284 F CA 1.631 59.505 58.000 -0.211 0.000 1.232 284 F CB -0.448 38.424 39.000 -0.213 0.000 0.987 284 F HN -0.017 nan 8.300 nan 0.000 0.475 285 V N 0.959 120.718 119.914 -0.259 0.000 2.295 285 V HA -0.284 3.834 4.120 -0.003 0.000 0.246 285 V C 2.526 178.301 176.094 -0.532 0.000 1.049 285 V CA 2.270 64.294 62.300 -0.459 0.000 1.024 285 V CB -0.696 31.046 31.823 -0.136 0.000 0.648 285 V HN 0.278 nan 8.190 nan 0.000 0.447 286 R N -0.058 120.247 120.500 -0.324 0.000 2.105 286 R HA -0.174 4.164 4.340 -0.003 0.000 0.239 286 R C 2.037 178.150 176.300 -0.312 0.000 1.135 286 R CA 1.745 57.683 56.100 -0.270 0.000 0.967 286 R CB -0.454 29.733 30.300 -0.189 0.000 0.861 286 R HN 0.522 nan 8.270 nan 0.000 0.442 287 D N 0.330 120.523 120.400 -0.346 0.000 2.178 287 D HA -0.108 4.530 4.640 -0.003 0.000 0.202 287 D C 1.708 177.768 176.300 -0.399 0.000 0.974 287 D CA 1.026 54.834 54.000 -0.320 0.000 0.841 287 D CB 0.039 40.667 40.800 -0.285 0.000 0.953 287 D HN 0.013 nan 8.370 nan 0.000 0.478 288 K N 0.258 120.276 120.400 -0.636 0.000 2.155 288 K HA 0.055 4.373 4.320 -0.003 0.000 0.203 288 K C 2.226 178.506 176.600 -0.534 0.000 1.052 288 K CA 0.171 56.054 56.287 -0.674 0.000 0.948 288 K CB -0.218 31.587 32.500 -1.158 0.000 0.728 288 K HN 0.260 nan 8.250 nan 0.000 0.448 289 L N 0.836 121.731 121.223 -0.547 0.000 2.240 289 L HA 0.000 4.338 4.340 -0.003 0.000 0.211 289 L C 1.383 178.152 176.870 -0.167 0.000 1.106 289 L CA 0.017 54.681 54.840 -0.293 0.000 0.793 289 L CB -0.399 41.518 42.059 -0.237 0.000 0.927 289 L HN -0.014 nan 8.230 nan 0.000 0.446 290 A N 0.000 122.710 122.820 -0.183 0.000 2.254 290 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 290 A CA 0.000 51.964 52.037 -0.122 0.000 0.836 290 A CB 0.000 18.924 19.000 -0.126 0.000 0.831 290 A HN 0.000 nan 8.150 nan 0.000 0.486