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 1eh4_1_B DATA FIRST_RESID 6 DATA SEQUENCE NVVGVHYKVG RRIGEGSFGV IFEGTNLLNN QQVAIKFEPR RSDAPQLRDE DATA SEQUENCE YRTYKLLAGC TGIPNVYYFG QEGLHNVLVI DLLGPSLEDL LDLCGRKFSV DATA SEQUENCE KTVAMAAKQM LARVQSIHEK SLVYRDIKPD NFLIGRPNSK NANMIYVVDF DATA SEQUENCE GMVKFYRDPV TKQHIPYREK KNLSGTARYM SINTHLGREQ SRRDDLEALG DATA SEQUENCE HVFMYFLRGS LPWQGLKAAT NKQKYERIGE KKQSTPLREL CAGFPEEFYK DATA SEQUENCE YMHYARNLAF DATPDYDYLQ GLFSKVLERL NTTEDENFDW NLL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.531 175.510 0.036 0.000 1.280 6 N CA 0.000 53.059 53.050 0.015 0.000 0.885 6 N CB 0.000 38.489 38.487 0.002 0.000 1.341 7 V N 2.169 122.099 119.914 0.027 0.000 2.811 7 V HA 0.489 4.608 4.120 -0.001 0.000 0.302 7 V C 0.488 176.599 176.094 0.028 0.000 1.063 7 V CA -0.252 62.065 62.300 0.029 0.000 1.088 7 V CB 1.128 32.952 31.823 0.000 0.000 0.982 7 V HN 0.428 nan 8.190 nan 0.000 0.485 8 V N 0.485 120.421 119.914 0.037 0.000 2.876 8 V HA 0.963 5.083 4.120 -0.001 0.000 0.312 8 V C 0.538 176.570 176.094 -0.104 0.000 1.085 8 V CA -0.275 62.024 62.300 -0.001 0.000 0.945 8 V CB 1.135 32.975 31.823 0.029 0.000 1.017 8 V HN 1.545 nan 8.190 nan 0.000 0.428 9 G N 1.469 110.067 108.800 -0.337 0.000 2.246 9 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.273 9 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.273 9 G C 0.514 175.043 174.900 -0.619 0.000 1.055 9 G CA 0.549 45.017 45.100 -1.053 0.000 0.851 9 G HN 2.171 nan 8.290 nan 0.000 0.500 10 V N -2.810 116.862 119.914 -0.404 0.000 0.388 10 V HA -0.313 3.807 4.120 -0.001 0.000 0.092 10 V C 0.798 176.558 176.094 -0.557 0.000 2.739 10 V CA 3.150 65.141 62.300 -0.515 0.000 3.812 10 V CB -2.028 29.351 31.823 -0.739 0.000 1.068 10 V HN 2.073 nan 8.190 nan 0.000 1.124 11 H N -3.212 115.597 119.070 -0.435 0.000 3.549 11 H HA 0.518 5.074 4.556 -0.001 0.000 0.200 11 H C -1.395 173.582 175.328 -0.584 0.000 1.260 11 H CA -0.454 55.337 56.048 -0.429 0.000 1.307 11 H CB -0.427 29.113 29.762 -0.371 0.000 2.553 11 H HN 0.468 nan 8.280 nan 0.000 0.525 12 Y N 2.578 122.905 120.300 0.046 0.000 2.373 12 Y HA 0.209 4.759 4.550 -0.001 0.000 0.327 12 Y C -0.144 175.756 175.900 -0.000 0.000 1.036 12 Y CA -1.273 56.831 58.100 0.007 0.000 1.265 12 Y CB 1.486 39.924 38.460 -0.036 0.000 1.108 12 Y HN 0.269 nan 8.280 nan 0.000 0.471 13 K N 2.172 122.654 120.400 0.137 0.000 2.349 13 K HA 0.482 4.801 4.320 -0.001 0.000 0.288 13 K C -0.107 176.558 176.600 0.109 0.000 1.058 13 K CA -0.533 55.811 56.287 0.095 0.000 0.953 13 K CB 1.083 33.620 32.500 0.062 0.000 0.997 13 K HN 0.278 nan 8.250 nan 0.000 0.477 14 V N 2.404 122.382 119.914 0.106 0.000 3.484 14 V HA 0.124 4.244 4.120 -0.001 0.000 0.304 14 V C 1.172 177.336 176.094 0.117 0.000 1.116 14 V CA 0.820 63.195 62.300 0.124 0.000 1.187 14 V CB 0.743 32.605 31.823 0.065 0.000 1.062 14 V HN 1.100 nan 8.190 nan 0.000 0.489 15 G N 1.168 110.075 108.800 0.178 0.000 2.896 15 G HA2 0.478 4.438 3.960 -0.001 0.000 0.247 15 G HA3 0.478 4.438 3.960 -0.001 0.000 0.247 15 G C -0.640 174.388 174.900 0.215 0.000 1.187 15 G CA -0.811 44.381 45.100 0.154 0.000 0.837 15 G HN 0.851 nan 8.290 nan 0.000 0.559 16 R N 0.693 121.265 120.500 0.121 0.000 2.442 16 R HA 0.468 4.808 4.340 -0.001 0.000 0.291 16 R C 0.120 176.399 176.300 -0.035 0.000 1.069 16 R CA -0.374 55.761 56.100 0.059 0.000 1.022 16 R CB 0.851 31.157 30.300 0.010 0.000 0.976 16 R HN 0.345 nan 8.270 nan 0.000 0.443 17 R N 2.517 122.897 120.500 -0.200 0.000 2.638 17 R HA -0.030 4.309 4.340 -0.001 0.000 0.268 17 R C 1.018 177.125 176.300 -0.322 0.000 1.006 17 R CA 0.709 56.450 56.100 -0.598 0.000 1.088 17 R CB 0.377 30.309 30.300 -0.614 0.000 0.950 17 R HN 0.923 nan 8.270 nan 0.000 0.419 18 I N -1.793 118.584 120.570 -0.322 0.000 4.530 18 I HA 0.415 4.585 4.170 -0.001 0.000 0.318 18 I C 0.576 176.588 176.117 -0.174 0.000 1.257 18 I CA 0.020 61.210 61.300 -0.184 0.000 1.301 18 I CB 1.183 39.109 38.000 -0.124 0.000 1.297 18 I HN 0.583 nan 8.210 nan 0.000 0.451 19 G N 2.393 111.063 108.800 -0.217 0.000 2.601 19 G HA2 0.466 4.425 3.960 -0.001 0.000 0.291 19 G HA3 0.466 4.425 3.960 -0.001 0.000 0.291 19 G C -1.951 172.842 174.900 -0.178 0.000 1.456 19 G CA -0.501 44.498 45.100 -0.167 0.000 0.804 19 G HN 0.191 nan 8.290 nan 0.000 0.499 20 E N 0.751 120.870 120.200 -0.135 0.000 2.179 20 E HA 0.622 4.971 4.350 -0.001 0.000 0.275 20 E C 0.446 176.972 176.600 -0.124 0.000 0.945 20 E CA -0.675 55.651 56.400 -0.123 0.000 0.792 20 E CB 2.047 31.695 29.700 -0.085 0.000 1.125 20 E HN 0.689 nan 8.360 nan 0.000 0.397 21 G N 0.776 109.469 108.800 -0.179 0.000 2.525 21 G HA2 0.161 4.121 3.960 -0.001 0.000 0.287 21 G HA3 0.161 4.121 3.960 -0.001 0.000 0.287 21 G C 0.819 175.650 174.900 -0.115 0.000 1.350 21 G CA -0.055 44.922 45.100 -0.206 0.000 1.039 21 G HN 0.504 nan 8.290 nan 0.000 0.513 22 S N -1.449 114.218 115.700 -0.055 0.000 2.547 22 S HA 0.008 4.477 4.470 -0.001 0.000 0.235 22 S C 1.233 175.939 174.600 0.178 0.000 0.980 22 S CA 1.673 59.909 58.200 0.060 0.000 0.941 22 S CB -0.371 62.881 63.200 0.086 0.000 0.763 22 S HN 0.988 nan 8.310 nan 0.000 0.532 23 F N -0.949 119.013 119.950 0.020 0.000 2.300 23 F HA 0.605 5.131 4.527 -0.001 0.000 0.307 23 F C 0.947 176.778 175.800 0.052 0.000 0.847 23 F CA -0.315 57.707 58.000 0.036 0.000 1.076 23 F CB -0.255 38.770 39.000 0.042 0.000 1.075 23 F HN 0.128 nan 8.300 nan 0.000 0.702 24 G N 1.494 109.808 108.800 -0.810 0.000 2.630 24 G HA2 0.575 4.534 3.960 -0.001 0.000 0.223 24 G HA3 0.575 4.534 3.960 -0.001 0.000 0.223 24 G C -1.287 173.498 174.900 -0.191 0.000 1.434 24 G CA -0.212 44.642 45.100 -0.410 0.000 1.057 24 G HN 0.190 nan 8.290 nan 0.000 0.570 25 V N -0.070 119.806 119.914 -0.062 0.000 2.808 25 V HA 0.422 4.541 4.120 -0.001 0.000 0.308 25 V C -1.156 174.994 176.094 0.093 0.000 1.099 25 V CA -0.426 61.871 62.300 -0.005 0.000 0.920 25 V CB 1.756 33.646 31.823 0.111 0.000 1.014 25 V HN 0.508 nan 8.190 nan 0.000 0.425 26 I N 4.598 125.135 120.570 -0.055 0.000 2.404 26 I HA 0.643 4.812 4.170 -0.001 0.000 0.293 26 I C -0.608 175.473 176.117 -0.060 0.000 0.992 26 I CA -0.050 61.272 61.300 0.036 0.000 1.149 26 I CB 1.293 39.256 38.000 -0.062 0.000 1.315 26 I HN 0.325 nan 8.210 nan 0.000 0.446 27 F N 2.970 122.958 119.950 0.064 0.000 2.575 27 F HA 0.652 5.179 4.527 -0.001 0.000 0.330 27 F C 0.524 176.341 175.800 0.027 0.000 1.056 27 F CA -0.839 57.199 58.000 0.063 0.000 0.964 27 F CB 1.376 40.470 39.000 0.156 0.000 1.258 27 F HN 0.543 nan 8.300 nan 0.000 0.484 28 E N 0.012 120.329 120.200 0.196 0.000 2.303 28 E HA 0.911 5.260 4.350 -0.001 0.000 0.254 28 E C -0.581 176.091 176.600 0.119 0.000 0.979 28 E CA -1.268 55.190 56.400 0.096 0.000 0.843 28 E CB 2.312 32.033 29.700 0.035 0.000 1.245 28 E HN 0.795 nan 8.360 nan 0.000 0.413 29 G N -0.380 108.464 108.800 0.074 0.000 2.328 29 G HA2 0.402 4.361 3.960 -0.001 0.000 0.295 29 G HA3 0.402 4.361 3.960 -0.001 0.000 0.295 29 G C -1.116 173.833 174.900 0.082 0.000 1.413 29 G CA -0.255 44.898 45.100 0.090 0.000 0.817 29 G HN 0.773 nan 8.290 nan 0.000 0.546 30 T N -1.895 112.719 114.554 0.101 0.000 2.932 30 T HA 0.634 4.983 4.350 -0.001 0.000 0.289 30 T C -0.182 174.617 174.700 0.165 0.000 1.039 30 T CA -0.687 61.476 62.100 0.105 0.000 1.024 30 T CB 1.961 70.868 68.868 0.064 0.000 1.090 30 T HN 0.738 nan 8.240 nan 0.000 0.496 31 N N 2.087 120.890 118.700 0.170 0.000 2.406 31 N HA 0.245 4.984 4.740 -0.001 0.000 0.251 31 N C 1.114 176.585 175.510 -0.066 0.000 1.069 31 N CA -0.518 52.599 53.050 0.111 0.000 0.947 31 N CB 0.138 38.724 38.487 0.165 0.000 1.111 31 N HN 0.680 nan 8.380 nan 0.000 0.497 32 L N 3.106 124.251 121.223 -0.129 0.000 2.127 32 L HA -0.201 4.138 4.340 -0.001 0.000 0.211 32 L C 1.887 178.676 176.870 -0.134 0.000 1.089 32 L CA 0.914 55.699 54.840 -0.092 0.000 0.757 32 L CB -0.275 41.761 42.059 -0.039 0.000 0.899 32 L HN 0.694 nan 8.230 nan 0.000 0.434 33 L N -0.167 120.881 121.223 -0.292 0.000 1.937 33 L HA -0.178 4.162 4.340 -0.001 0.000 0.213 33 L C 0.662 177.454 176.870 -0.129 0.000 1.077 33 L CA 1.332 56.025 54.840 -0.245 0.000 0.758 33 L CB -0.423 41.388 42.059 -0.414 0.000 0.888 33 L HN 0.500 nan 8.230 nan 0.000 0.433 34 N N -1.181 117.448 118.700 -0.118 0.000 2.400 34 N HA 0.099 4.839 4.740 -0.001 0.000 0.288 34 N C -0.481 175.019 175.510 -0.017 0.000 1.024 34 N CA -0.509 52.514 53.050 -0.044 0.000 0.894 34 N CB 0.333 38.806 38.487 -0.022 0.000 1.173 34 N HN -0.013 nan 8.380 nan 0.000 0.487 35 N N 1.056 119.757 118.700 0.000 0.000 2.938 35 N HA -0.118 4.621 4.740 -0.001 0.000 0.286 35 N C -0.486 175.048 175.510 0.041 0.000 1.316 35 N CA 0.327 53.388 53.050 0.018 0.000 1.063 35 N CB -0.052 38.444 38.487 0.016 0.000 1.388 35 N HN 0.718 nan 8.380 nan 0.000 0.545 36 Q N 1.043 120.880 119.800 0.063 0.000 2.295 36 Q HA 0.074 4.414 4.340 -0.001 0.000 0.259 36 Q C -0.502 175.555 176.000 0.096 0.000 0.976 36 Q CA -0.437 55.421 55.803 0.091 0.000 0.923 36 Q CB 0.767 29.589 28.738 0.139 0.000 1.185 36 Q HN 0.260 nan 8.270 nan 0.000 0.410 37 Q N 1.507 121.342 119.800 0.059 0.000 2.386 37 Q HA 0.239 4.578 4.340 -0.001 0.000 0.282 37 Q C 0.034 176.027 176.000 -0.011 0.000 1.050 37 Q CA 0.159 55.980 55.803 0.030 0.000 0.918 37 Q CB 1.079 29.824 28.738 0.011 0.000 1.266 37 Q HN 0.637 nan 8.270 nan 0.000 0.423 38 V N -2.621 117.265 119.914 -0.046 0.000 3.076 38 V HA 0.974 5.093 4.120 -0.001 0.000 0.311 38 V C -1.691 174.321 176.094 -0.136 0.000 1.346 38 V CA -0.859 61.341 62.300 -0.168 0.000 1.056 38 V CB 1.891 33.562 31.823 -0.252 0.000 1.093 38 V HN 0.765 nan 8.190 nan 0.000 0.468 39 A N 1.300 124.007 122.820 -0.188 0.000 2.476 39 A HA 0.830 5.150 4.320 -0.001 0.000 0.280 39 A C -1.255 176.256 177.584 -0.120 0.000 1.081 39 A CA -0.315 51.654 52.037 -0.112 0.000 0.753 39 A CB 0.685 19.613 19.000 -0.119 0.000 1.248 39 A HN 0.906 nan 8.150 nan 0.000 0.424 40 I N 1.606 122.152 120.570 -0.040 0.000 2.365 40 I HA 0.414 4.583 4.170 -0.001 0.000 0.291 40 I C 0.421 176.535 176.117 -0.006 0.000 1.004 40 I CA -0.009 61.230 61.300 -0.102 0.000 1.311 40 I CB 1.526 39.445 38.000 -0.134 0.000 1.401 40 I HN 0.604 nan 8.210 nan 0.000 0.491 41 K N 5.999 126.319 120.400 -0.133 0.000 2.358 41 K HA 0.554 4.873 4.320 -0.001 0.000 0.260 41 K C -1.479 175.060 176.600 -0.101 0.000 0.956 41 K CA -0.431 55.850 56.287 -0.010 0.000 0.834 41 K CB 0.772 33.233 32.500 -0.065 0.000 1.102 41 K HN 0.278 nan 8.250 nan 0.000 0.431 42 F N 1.998 121.961 119.950 0.020 0.000 2.399 42 F HA 0.371 4.898 4.527 -0.001 0.000 0.328 42 F C 0.235 176.062 175.800 0.044 0.000 1.084 42 F CA -0.415 57.551 58.000 -0.057 0.000 1.053 42 F CB 1.569 40.399 39.000 -0.284 0.000 1.209 42 F HN 0.503 nan 8.300 nan 0.000 0.502 43 E N 4.391 124.758 120.200 0.279 0.000 2.466 43 E HA 0.213 4.562 4.350 -0.001 0.000 0.308 43 E C -3.033 173.739 176.600 0.287 0.000 0.933 43 E CA -1.992 54.594 56.400 0.311 0.000 0.800 43 E CB 1.836 31.790 29.700 0.424 0.000 1.434 43 E HN 0.165 nan 8.360 nan 0.000 0.389 44 P HA 0.035 nan 4.420 nan 0.000 0.271 44 P C -0.620 176.773 177.300 0.156 0.000 1.233 44 P CA -0.191 63.059 63.100 0.249 0.000 0.789 44 P CB 0.516 32.347 31.700 0.218 0.000 0.951 45 R N 1.378 121.940 120.500 0.103 0.000 3.688 45 R HA 0.114 4.454 4.340 -0.001 0.000 0.194 45 R C 1.189 177.524 176.300 0.058 0.000 1.677 45 R CA -0.064 56.077 56.100 0.068 0.000 1.351 45 R CB -0.648 29.674 30.300 0.037 0.000 1.338 45 R HN 0.493 nan 8.270 nan 0.000 0.731 46 R N -0.759 119.782 120.500 0.069 0.000 2.740 46 R HA 0.430 4.769 4.340 -0.001 0.000 0.223 46 R C 0.813 177.137 176.300 0.041 0.000 1.362 46 R CA -0.666 55.468 56.100 0.056 0.000 1.069 46 R CB -0.065 30.279 30.300 0.072 0.000 1.739 46 R HN 0.136 nan 8.270 nan 0.000 0.533 47 S N 0.420 116.141 115.700 0.036 0.000 2.312 47 S HA -0.269 4.201 4.470 -0.001 0.000 0.520 47 S C 0.814 175.425 174.600 0.018 0.000 0.986 47 S CA 1.830 60.045 58.200 0.025 0.000 3.163 47 S CB -0.736 62.479 63.200 0.025 0.000 2.152 47 S HN 0.874 nan 8.310 nan 0.000 0.416 48 D N 0.724 121.132 120.400 0.014 0.000 1.880 48 D HA 0.343 4.983 4.640 -0.001 0.000 0.265 48 D C -0.003 176.294 176.300 -0.004 0.000 1.095 48 D CA 0.681 54.683 54.000 0.002 0.000 0.954 48 D CB -0.551 40.248 40.800 -0.002 0.000 1.234 48 D HN 1.294 nan 8.370 nan 0.000 0.465 49 A N -1.064 121.738 122.820 -0.031 0.000 1.482 49 A HA 0.264 4.584 4.320 -0.001 0.000 0.243 49 A C -2.561 174.937 177.584 -0.145 0.000 1.280 49 A CA -0.640 51.360 52.037 -0.061 0.000 1.073 49 A CB 0.288 19.274 19.000 -0.024 0.000 0.937 49 A HN 0.430 nan 8.150 nan 0.000 0.497 50 P HA 0.055 nan 4.420 nan 0.000 0.259 50 P C -0.232 176.693 177.300 -0.626 0.000 1.480 50 P CA 0.072 62.898 63.100 -0.455 0.000 0.842 50 P CB 0.000 31.322 31.700 -0.631 0.000 1.513 51 Q N 0.304 119.912 119.800 -0.320 0.000 3.536 51 Q HA -0.182 4.158 4.340 -0.001 0.000 0.380 51 Q C 1.296 177.234 176.000 -0.104 0.000 1.165 51 Q CA 0.310 56.025 55.803 -0.146 0.000 1.018 51 Q CB -0.297 28.430 28.738 -0.018 0.000 1.272 51 Q HN 0.201 nan 8.270 nan 0.000 0.564 52 L N 3.784 125.086 121.223 0.131 0.000 2.263 52 L HA -0.248 4.092 4.340 -0.001 0.000 0.216 52 L C 2.194 179.164 176.870 0.166 0.000 1.111 52 L CA 2.191 57.260 54.840 0.381 0.000 0.773 52 L CB -0.215 42.162 42.059 0.529 0.000 0.906 52 L HN 0.620 nan 8.230 nan 0.000 0.439 53 R N -0.358 120.186 120.500 0.072 0.000 2.075 53 R HA -0.143 4.197 4.340 -0.001 0.000 0.232 53 R C 1.860 178.082 176.300 -0.130 0.000 1.126 53 R CA 1.807 57.715 56.100 -0.319 0.000 0.963 53 R CB -0.591 29.691 30.300 -0.030 0.000 0.858 53 R HN 0.370 nan 8.270 nan 0.000 0.435 54 D N 0.356 120.738 120.400 -0.029 0.000 2.144 54 D HA -0.146 4.494 4.640 -0.001 0.000 0.200 54 D C 1.524 177.861 176.300 0.062 0.000 0.978 54 D CA 1.120 55.121 54.000 0.003 0.000 0.833 54 D CB -0.141 40.648 40.800 -0.018 0.000 0.961 54 D HN 0.437 nan 8.370 nan 0.000 0.470 55 E N -0.700 119.581 120.200 0.136 0.000 2.153 55 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 55 E C 1.840 178.639 176.600 0.331 0.000 0.988 55 E CA 0.415 57.024 56.400 0.349 0.000 0.811 55 E CB -0.009 29.973 29.700 0.470 0.000 0.746 55 E HN 0.327 nan 8.360 nan 0.000 0.466 56 Y N 1.527 121.783 120.300 -0.075 0.000 2.163 56 Y HA -0.208 4.342 4.550 -0.001 0.000 0.288 56 Y C 2.187 178.043 175.900 -0.072 0.000 1.136 56 Y CA 1.494 59.468 58.100 -0.210 0.000 1.147 56 Y CB -0.008 38.035 38.460 -0.694 0.000 0.987 56 Y HN -0.100 nan 8.280 nan 0.000 0.509 57 R N -0.336 120.115 120.500 -0.082 0.000 2.088 57 R HA -0.156 4.183 4.340 -0.001 0.000 0.232 57 R C 2.190 178.406 176.300 -0.140 0.000 1.136 57 R CA 2.082 58.106 56.100 -0.126 0.000 0.926 57 R CB -1.623 28.663 30.300 -0.022 0.000 0.837 57 R HN 0.313 nan 8.270 nan 0.000 0.429 58 T N 1.027 115.524 114.554 -0.095 0.000 2.778 58 T HA -0.164 4.185 4.350 -0.001 0.000 0.269 58 T C 1.702 176.184 174.700 -0.363 0.000 1.050 58 T CA 1.344 63.296 62.100 -0.247 0.000 1.137 58 T CB -0.316 68.388 68.868 -0.272 0.000 0.860 58 T HN 0.227 nan 8.240 nan 0.000 0.468 59 Y N 1.350 121.488 120.300 -0.270 0.000 2.153 59 Y HA 0.006 4.555 4.550 -0.001 0.000 0.289 59 Y C 2.487 178.254 175.900 -0.222 0.000 1.127 59 Y CA 1.051 59.037 58.100 -0.190 0.000 1.131 59 Y CB -0.091 38.355 38.460 -0.024 0.000 0.995 59 Y HN 0.057 nan 8.280 nan 0.000 0.505 60 K N 0.032 120.336 120.400 -0.160 0.000 2.147 60 K HA -0.190 4.130 4.320 -0.001 0.000 0.205 60 K C 2.048 178.561 176.600 -0.145 0.000 1.049 60 K CA 1.082 57.249 56.287 -0.199 0.000 0.936 60 K CB -0.425 31.849 32.500 -0.377 0.000 0.722 60 K HN 0.322 nan 8.250 nan 0.000 0.446 61 L N 1.234 122.356 121.223 -0.167 0.000 1.937 61 L HA -0.207 4.132 4.340 -0.001 0.000 0.213 61 L C 2.100 178.885 176.870 -0.142 0.000 1.077 61 L CA 1.512 56.273 54.840 -0.131 0.000 0.758 61 L CB -0.395 41.580 42.059 -0.141 0.000 0.888 61 L HN 0.197 nan 8.230 nan 0.000 0.433 62 L N 0.455 121.534 121.223 -0.239 0.000 2.349 62 L HA -0.102 4.238 4.340 -0.001 0.000 0.220 62 L C 1.382 178.174 176.870 -0.130 0.000 1.130 62 L CA 0.167 54.870 54.840 -0.228 0.000 0.791 62 L CB -1.123 40.687 42.059 -0.416 0.000 0.918 62 L HN 0.327 nan 8.230 nan 0.000 0.444 63 A N 0.138 122.899 122.820 -0.099 0.000 2.520 63 A HA 0.362 4.681 4.320 -0.001 0.000 0.235 63 A C 1.369 178.948 177.584 -0.008 0.000 1.065 63 A CA 0.836 52.861 52.037 -0.020 0.000 0.764 63 A CB 0.018 19.020 19.000 0.004 0.000 1.002 63 A HN 0.517 nan 8.150 nan 0.000 0.502 64 G N 0.175 108.988 108.800 0.022 0.000 2.850 64 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.207 64 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.207 64 G C 0.628 175.539 174.900 0.019 0.000 1.302 64 G CA -0.047 45.065 45.100 0.020 0.000 0.832 64 G HN 1.383 nan 8.290 nan 0.000 0.543 65 C N 3.488 122.788 119.300 0.001 0.000 2.597 65 C HA 0.493 4.952 4.460 -0.001 0.000 0.412 65 C C 1.441 176.435 174.990 0.007 0.000 1.348 65 C CA 0.743 59.757 59.018 -0.007 0.000 1.769 65 C CB -0.016 27.706 27.740 -0.031 0.000 2.641 65 C HN 0.643 nan 8.230 nan 0.000 0.612 66 T N 1.972 116.522 114.554 -0.006 0.000 2.919 66 T HA 0.446 4.796 4.350 -0.001 0.000 0.302 66 T C 1.145 175.818 174.700 -0.045 0.000 1.031 66 T CA 1.098 63.188 62.100 -0.016 0.000 1.127 66 T CB 0.819 69.666 68.868 -0.035 0.000 0.952 66 T HN 1.424 nan 8.240 nan 0.000 0.540 67 G N 2.015 110.757 108.800 -0.096 0.000 2.137 67 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.237 67 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.237 67 G C -0.126 174.851 174.900 0.129 0.000 1.002 67 G CA -0.526 44.456 45.100 -0.197 0.000 0.702 67 G HN 0.589 nan 8.290 nan 0.000 0.515 68 I N 1.163 121.891 120.570 0.262 0.000 2.499 68 I HA 0.372 4.541 4.170 -0.001 0.000 0.288 68 I C -2.109 174.181 176.117 0.288 0.000 1.048 68 I CA -3.057 58.393 61.300 0.251 0.000 1.062 68 I CB 1.728 39.776 38.000 0.080 0.000 1.238 68 I HN -0.093 nan 8.210 nan 0.000 0.426 69 P HA 0.104 nan 4.420 nan 0.000 0.271 69 P C -0.666 176.802 177.300 0.281 0.000 1.220 69 P CA -0.263 62.925 63.100 0.147 0.000 0.768 69 P CB 0.575 32.351 31.700 0.126 0.000 0.848 70 N N 2.043 120.896 118.700 0.255 0.000 2.430 70 N HA 0.109 4.849 4.740 -0.001 0.000 0.265 70 N C 0.023 175.767 175.510 0.390 0.000 1.100 70 N CA -0.241 53.014 53.050 0.342 0.000 0.961 70 N CB 1.177 39.909 38.487 0.408 0.000 1.075 70 N HN 0.258 nan 8.380 nan 0.000 0.478 71 V N 3.629 123.756 119.914 0.355 0.000 2.775 71 V HA 0.062 4.181 4.120 -0.001 0.000 0.299 71 V C -0.148 176.280 176.094 0.557 0.000 1.062 71 V CA 0.425 62.899 62.300 0.290 0.000 1.063 71 V CB 0.303 32.255 31.823 0.214 0.000 0.994 71 V HN 0.568 nan 8.190 nan 0.000 0.483 72 Y N 5.321 125.684 120.300 0.105 0.000 2.432 72 Y HA 0.449 4.998 4.550 -0.001 0.000 0.252 72 Y C 0.105 176.169 175.900 0.275 0.000 1.097 72 Y CA -0.454 57.731 58.100 0.142 0.000 1.250 72 Y CB 0.043 38.520 38.460 0.028 0.000 1.245 72 Y HN 0.755 nan 8.280 nan 0.000 0.522 73 Y N -0.834 119.604 120.300 0.230 0.000 2.814 73 Y HA 0.474 5.023 4.550 -0.001 0.000 0.348 73 Y C -2.527 173.469 175.900 0.160 0.000 1.245 73 Y CA -2.418 55.790 58.100 0.180 0.000 1.086 73 Y CB 1.252 39.792 38.460 0.134 0.000 1.373 73 Y HN -0.232 nan 8.280 nan 0.000 0.451 74 F N 2.180 121.534 119.950 -0.994 0.000 2.922 74 F HA 0.599 5.125 4.527 -0.001 0.000 0.341 74 F C -0.864 174.383 175.800 -0.920 0.000 1.140 74 F CA 0.161 57.688 58.000 -0.787 0.000 1.203 74 F CB 0.752 39.220 39.000 -0.886 0.000 1.491 74 F HN 0.809 nan 8.300 nan 0.000 0.670 75 G N 3.378 111.467 108.800 -1.186 0.000 2.975 75 G HA2 0.498 4.457 3.960 -0.001 0.000 0.291 75 G HA3 0.498 4.457 3.960 -0.001 0.000 0.291 75 G C -1.124 173.375 174.900 -0.669 0.000 1.334 75 G CA -0.625 44.011 45.100 -0.773 0.000 0.843 75 G HN 0.490 nan 8.290 nan 0.000 0.548 76 Q N -0.055 119.548 119.800 -0.328 0.000 2.129 76 Q HA 0.141 4.480 4.340 -0.001 0.000 0.274 76 Q C -0.704 175.251 176.000 -0.076 0.000 0.854 76 Q CA -0.094 55.589 55.803 -0.200 0.000 1.123 76 Q CB 1.027 29.667 28.738 -0.164 0.000 1.226 76 Q HN 0.646 nan 8.270 nan 0.000 0.454 77 E N 0.932 121.117 120.200 -0.024 0.000 2.491 77 E HA 0.269 4.618 4.350 -0.001 0.000 0.250 77 E C 0.655 177.278 176.600 0.039 0.000 1.061 77 E CA 0.395 56.812 56.400 0.027 0.000 0.942 77 E CB 0.195 29.940 29.700 0.076 0.000 0.957 77 E HN 0.440 nan 8.360 nan 0.000 0.480 78 G N 2.297 111.054 108.800 -0.070 0.000 2.710 78 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.668 78 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.668 78 G C -0.217 174.447 174.900 -0.393 0.000 1.320 78 G CA -0.904 44.047 45.100 -0.248 0.000 0.860 78 G HN 0.484 nan 8.290 nan 0.000 0.538 79 L N 2.644 123.533 121.223 -0.556 0.000 2.821 79 L HA 0.412 4.751 4.340 -0.001 0.000 0.239 79 L C 0.724 177.412 176.870 -0.304 0.000 1.391 79 L CA 0.239 54.873 54.840 -0.343 0.000 1.231 79 L CB -1.231 40.708 42.059 -0.200 0.000 1.598 79 L HN 0.824 nan 8.230 nan 0.000 0.428 80 H N -3.365 115.735 119.070 0.050 0.000 2.935 80 H HA 0.377 4.933 4.556 -0.001 0.000 0.297 80 H C -1.206 174.147 175.328 0.042 0.000 1.423 80 H CA -1.302 54.797 56.048 0.085 0.000 1.161 80 H CB 0.192 30.049 29.762 0.158 0.000 1.841 80 H HN -0.127 nan 8.280 nan 0.000 0.506 81 N N 0.645 119.479 118.700 0.224 0.000 2.419 81 N HA 0.450 5.189 4.740 -0.001 0.000 0.277 81 N C -0.402 175.046 175.510 -0.103 0.000 1.006 81 N CA -0.462 52.587 53.050 -0.001 0.000 0.923 81 N CB 2.597 41.117 38.487 0.054 0.000 1.140 81 N HN 0.581 nan 8.380 nan 0.000 0.488 82 V N 0.368 120.077 119.914 -0.341 0.000 2.713 82 V HA 0.753 4.872 4.120 -0.001 0.000 0.307 82 V C -0.549 175.382 176.094 -0.271 0.000 1.052 82 V CA -0.763 61.232 62.300 -0.507 0.000 0.967 82 V CB 1.637 33.088 31.823 -0.620 0.000 1.019 82 V HN 0.441 nan 8.190 nan 0.000 0.459 83 L N 4.428 125.559 121.223 -0.153 0.000 2.528 83 L HA 0.699 5.038 4.340 -0.001 0.000 0.267 83 L C -0.891 175.934 176.870 -0.075 0.000 0.961 83 L CA -0.172 54.706 54.840 0.064 0.000 0.866 83 L CB 1.833 43.986 42.059 0.156 0.000 1.248 83 L HN 0.670 nan 8.230 nan 0.000 0.404 84 V N 6.114 126.005 119.914 -0.037 0.000 2.427 84 V HA 0.624 4.743 4.120 -0.001 0.000 0.286 84 V C -0.082 175.876 176.094 -0.228 0.000 1.034 84 V CA -0.267 61.923 62.300 -0.184 0.000 0.893 84 V CB 1.422 33.053 31.823 -0.320 0.000 0.982 84 V HN 0.642 nan 8.190 nan 0.000 0.452 85 I N 2.849 123.226 120.570 -0.321 0.000 3.145 85 I HA 0.465 4.634 4.170 -0.001 0.000 0.313 85 I C -0.375 175.449 176.117 -0.487 0.000 1.122 85 I CA -0.678 60.414 61.300 -0.346 0.000 0.987 85 I CB 2.027 39.903 38.000 -0.206 0.000 1.236 85 I HN 0.603 nan 8.210 nan 0.000 0.453 86 D N 2.694 122.803 120.400 -0.484 0.000 2.345 86 D HA 0.201 4.840 4.640 -0.001 0.000 0.247 86 D C -0.267 175.874 176.300 -0.265 0.000 1.108 86 D CA -0.487 53.262 54.000 -0.419 0.000 0.894 86 D CB 1.149 41.780 40.800 -0.281 0.000 1.203 86 D HN 0.157 nan 8.370 nan 0.000 0.430 87 L N 2.195 123.301 121.223 -0.195 0.000 2.456 87 L HA 0.105 4.445 4.340 -0.001 0.000 0.277 87 L C -0.191 176.597 176.870 -0.137 0.000 1.124 87 L CA 0.196 54.953 54.840 -0.138 0.000 0.880 87 L CB -0.275 41.733 42.059 -0.084 0.000 1.192 87 L HN 0.259 nan 8.230 nan 0.000 0.463 88 L N 3.384 124.508 121.223 -0.166 0.000 2.569 88 L HA 0.628 4.967 4.340 -0.001 0.000 0.247 88 L C 1.156 177.977 176.870 -0.081 0.000 1.135 88 L CA -0.391 54.351 54.840 -0.164 0.000 0.812 88 L CB 0.369 42.279 42.059 -0.249 0.000 1.431 88 L HN 0.652 nan 8.230 nan 0.000 0.499 89 G N -0.838 107.936 108.800 -0.044 0.000 2.641 89 G HA2 0.469 4.428 3.960 -0.001 0.000 0.239 89 G HA3 0.469 4.428 3.960 -0.001 0.000 0.239 89 G C -2.542 172.313 174.900 -0.074 0.000 1.402 89 G CA -0.758 44.316 45.100 -0.044 0.000 1.046 89 G HN 0.382 nan 8.290 nan 0.000 0.565 90 P HA 0.167 nan 4.420 nan 0.000 0.272 90 P C 0.039 177.243 177.300 -0.159 0.000 1.240 90 P CA -0.104 62.922 63.100 -0.123 0.000 0.791 90 P CB 0.950 32.567 31.700 -0.138 0.000 0.978 91 S N 0.100 115.726 115.700 -0.123 0.000 2.632 91 S HA 0.225 4.695 4.470 -0.001 0.000 0.271 91 S C 1.524 176.034 174.600 -0.150 0.000 1.260 91 S CA -0.832 57.312 58.200 -0.093 0.000 1.010 91 S CB 0.310 63.503 63.200 -0.011 0.000 0.965 91 S HN 0.356 nan 8.310 nan 0.000 0.534 92 L N 0.327 121.491 121.223 -0.100 0.000 2.261 92 L HA -0.126 4.214 4.340 -0.001 0.000 0.216 92 L C 2.720 179.649 176.870 0.098 0.000 1.114 92 L CA 1.756 56.517 54.840 -0.132 0.000 0.777 92 L CB -0.627 41.450 42.059 0.030 0.000 0.910 92 L HN 0.873 nan 8.230 nan 0.000 0.440 93 E N 0.651 120.937 120.200 0.143 0.000 2.016 93 E HA -0.206 4.144 4.350 -0.001 0.000 0.190 93 E C 1.718 178.357 176.600 0.066 0.000 0.985 93 E CA 1.556 58.067 56.400 0.184 0.000 0.802 93 E CB -0.019 29.787 29.700 0.177 0.000 0.762 93 E HN 0.300 nan 8.360 nan 0.000 0.448 94 D N 0.264 120.670 120.400 0.010 0.000 2.178 94 D HA -0.144 4.496 4.640 -0.001 0.000 0.201 94 D C 2.064 178.337 176.300 -0.044 0.000 0.980 94 D CA 0.833 54.820 54.000 -0.022 0.000 0.842 94 D CB -0.092 40.683 40.800 -0.042 0.000 0.948 94 D HN 0.285 nan 8.370 nan 0.000 0.472 95 L N 0.450 121.619 121.223 -0.090 0.000 2.141 95 L HA -0.088 4.251 4.340 -0.001 0.000 0.209 95 L C 2.571 179.498 176.870 0.095 0.000 1.094 95 L CA 0.320 55.111 54.840 -0.082 0.000 0.763 95 L CB -0.244 41.532 42.059 -0.470 0.000 0.908 95 L HN 0.080 nan 8.230 nan 0.000 0.437 96 L N 0.311 121.517 121.223 -0.028 0.000 1.955 96 L HA -0.310 4.030 4.340 -0.001 0.000 0.213 96 L C 2.306 179.027 176.870 -0.248 0.000 1.072 96 L CA 2.311 56.856 54.840 -0.492 0.000 0.755 96 L CB -0.314 41.454 42.059 -0.484 0.000 0.888 96 L HN 0.358 nan 8.230 nan 0.000 0.432 97 D N -0.110 120.215 120.400 -0.125 0.000 2.127 97 D HA -0.275 4.365 4.640 -0.001 0.000 0.190 97 D C 2.199 178.479 176.300 -0.034 0.000 1.000 97 D CA 1.867 55.826 54.000 -0.069 0.000 0.839 97 D CB -0.330 40.454 40.800 -0.027 0.000 0.955 97 D HN 0.356 nan 8.370 nan 0.000 0.446 98 L N -0.445 120.775 121.223 -0.004 0.000 2.351 98 L HA -0.154 4.186 4.340 -0.001 0.000 0.220 98 L C 1.883 178.792 176.870 0.065 0.000 1.127 98 L CA 0.483 55.341 54.840 0.030 0.000 0.786 98 L CB -0.226 41.855 42.059 0.037 0.000 0.914 98 L HN 0.332 nan 8.230 nan 0.000 0.443 99 C N -0.142 119.203 119.300 0.076 0.000 2.855 99 C HA 0.424 4.884 4.460 -0.001 0.000 0.279 99 C C 1.513 176.531 174.990 0.046 0.000 1.270 99 C CA 0.214 59.304 59.018 0.121 0.000 1.702 99 C CB -0.726 27.189 27.740 0.291 0.000 1.949 99 C HN 0.777 nan 8.230 nan 0.000 0.618 100 G N 2.146 110.941 108.800 -0.008 0.000 2.181 100 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.152 100 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.152 100 G C 0.616 175.471 174.900 -0.075 0.000 1.026 100 G CA 0.308 45.394 45.100 -0.024 0.000 0.699 100 G HN 0.725 nan 8.290 nan 0.000 0.497 101 R N -1.332 119.093 120.500 -0.124 0.000 3.847 101 R HA -0.245 4.094 4.340 -0.001 0.000 0.304 101 R C -0.264 175.873 176.300 -0.272 0.000 1.203 101 R CA 2.262 58.248 56.100 -0.190 0.000 0.835 101 R CB -2.147 28.082 30.300 -0.117 0.000 1.253 101 R HN 0.601 nan 8.270 nan 0.000 0.516 102 K N -0.134 120.088 120.400 -0.297 0.000 2.570 102 K HA 0.355 4.674 4.320 -0.001 0.000 0.256 102 K C -1.256 175.225 176.600 -0.198 0.000 0.939 102 K CA -0.725 55.394 56.287 -0.280 0.000 0.833 102 K CB 1.009 33.447 32.500 -0.104 0.000 1.318 102 K HN -0.075 nan 8.250 nan 0.000 0.433 103 F N 1.165 121.087 119.950 -0.048 0.000 2.399 103 F HA 0.331 4.858 4.527 -0.001 0.000 0.328 103 F C 1.259 177.048 175.800 -0.019 0.000 1.084 103 F CA -0.776 57.203 58.000 -0.036 0.000 1.053 103 F CB 1.461 40.407 39.000 -0.090 0.000 1.209 103 F HN 0.455 nan 8.300 nan 0.000 0.502 104 S N 0.318 116.146 115.700 0.214 0.000 2.624 104 S HA 0.286 4.755 4.470 -0.001 0.000 0.263 104 S C 0.993 175.658 174.600 0.109 0.000 1.287 104 S CA -0.809 57.466 58.200 0.125 0.000 0.990 104 S CB 1.047 64.290 63.200 0.070 0.000 0.950 104 S HN 0.378 nan 8.310 nan 0.000 0.561 105 V N 1.526 121.513 119.914 0.121 0.000 2.287 105 V HA -0.204 3.915 4.120 -0.001 0.000 0.248 105 V C 2.723 178.856 176.094 0.064 0.000 1.053 105 V CA 2.490 64.880 62.300 0.149 0.000 1.027 105 V CB -1.209 30.730 31.823 0.193 0.000 0.646 105 V HN 1.035 nan 8.190 nan 0.000 0.447 106 K N 0.318 120.722 120.400 0.006 0.000 2.032 106 K HA -0.265 4.054 4.320 -0.001 0.000 0.218 106 K C 2.119 178.643 176.600 -0.126 0.000 1.054 106 K CA 2.757 58.998 56.287 -0.075 0.000 0.941 106 K CB -0.991 31.445 32.500 -0.106 0.000 0.720 106 K HN 0.484 nan 8.250 nan 0.000 0.449 107 T N 0.178 114.657 114.554 -0.125 0.000 2.674 107 T HA -0.111 4.239 4.350 -0.001 0.000 0.265 107 T C 1.838 176.471 174.700 -0.111 0.000 1.039 107 T CA 1.618 63.628 62.100 -0.150 0.000 1.150 107 T CB -0.323 68.408 68.868 -0.228 0.000 0.864 107 T HN 0.067 nan 8.240 nan 0.000 0.427 108 V N 1.942 121.821 119.914 -0.058 0.000 2.324 108 V HA -0.235 3.884 4.120 -0.001 0.000 0.250 108 V C 2.846 178.825 176.094 -0.192 0.000 1.060 108 V CA 1.821 64.103 62.300 -0.030 0.000 1.042 108 V CB -1.375 30.506 31.823 0.097 0.000 0.650 108 V HN 0.542 nan 8.190 nan 0.000 0.450 109 A N 0.270 122.993 122.820 -0.163 0.000 1.835 109 A HA -0.243 4.076 4.320 -0.001 0.000 0.215 109 A C 2.268 179.654 177.584 -0.329 0.000 1.199 109 A CA 2.431 54.266 52.037 -0.337 0.000 0.615 109 A CB -0.554 18.346 19.000 -0.168 0.000 0.838 109 A HN 0.505 nan 8.150 nan 0.000 0.444 110 M N -0.248 119.244 119.600 -0.180 0.000 2.106 110 M HA -0.188 4.292 4.480 -0.001 0.000 0.259 110 M C 2.494 178.791 176.300 -0.004 0.000 1.068 110 M CA 1.680 56.914 55.300 -0.109 0.000 1.100 110 M CB -0.759 31.723 32.600 -0.196 0.000 1.351 110 M HN 0.462 nan 8.290 nan 0.000 0.404 111 A N 0.852 123.695 122.820 0.039 0.000 1.908 111 A HA -0.058 4.261 4.320 -0.001 0.000 0.218 111 A C 2.508 180.044 177.584 -0.081 0.000 1.181 111 A CA 2.142 54.187 52.037 0.013 0.000 0.627 111 A CB -1.036 17.914 19.000 -0.085 0.000 0.818 111 A HN 0.525 nan 8.150 nan 0.000 0.445 112 A N 0.052 122.665 122.820 -0.344 0.000 1.892 112 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 112 A C 2.105 179.546 177.584 -0.239 0.000 1.188 112 A CA 2.052 53.687 52.037 -0.670 0.000 0.631 112 A CB -0.538 17.085 19.000 -2.295 0.000 0.822 112 A HN 0.597 nan 8.150 nan 0.000 0.447 113 K N -0.643 119.657 120.400 -0.167 0.000 2.063 113 K HA -0.191 4.129 4.320 -0.001 0.000 0.208 113 K C 2.314 178.950 176.600 0.060 0.000 1.048 113 K CA 1.678 57.996 56.287 0.052 0.000 0.928 113 K CB -0.247 32.274 32.500 0.035 0.000 0.713 113 K HN 0.631 nan 8.250 nan 0.000 0.442 114 Q N 0.187 120.009 119.800 0.036 0.000 2.123 114 Q HA -0.039 4.301 4.340 -0.001 0.000 0.199 114 Q C 2.188 178.230 176.000 0.070 0.000 0.966 114 Q CA 1.174 57.001 55.803 0.041 0.000 0.845 114 Q CB -0.031 28.733 28.738 0.043 0.000 0.907 114 Q HN 0.377 nan 8.270 nan 0.000 0.439 115 M N 0.059 119.703 119.600 0.073 0.000 2.077 115 M HA -0.155 4.325 4.480 -0.001 0.000 0.261 115 M C 2.158 178.537 176.300 0.131 0.000 1.070 115 M CA 0.983 56.337 55.300 0.089 0.000 1.125 115 M CB -0.362 32.112 32.600 -0.210 0.000 1.339 115 M HN 0.176 nan 8.290 nan 0.000 0.409 116 L N 1.030 122.359 121.223 0.177 0.000 2.042 116 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 116 L C 2.541 179.432 176.870 0.035 0.000 1.076 116 L CA 2.188 57.150 54.840 0.204 0.000 0.749 116 L CB -1.151 41.142 42.059 0.389 0.000 0.893 116 L HN 0.244 nan 8.230 nan 0.000 0.432 117 A N -0.245 122.589 122.820 0.023 0.000 1.859 117 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 117 A C 2.315 179.832 177.584 -0.112 0.000 1.198 117 A CA 1.945 53.945 52.037 -0.062 0.000 0.629 117 A CB -0.566 18.419 19.000 -0.024 0.000 0.830 117 A HN 0.468 nan 8.150 nan 0.000 0.446 118 R N -0.563 119.909 120.500 -0.046 0.000 2.115 118 R HA -0.158 4.181 4.340 -0.001 0.000 0.239 118 R C 2.061 178.266 176.300 -0.159 0.000 1.133 118 R CA 1.674 57.733 56.100 -0.069 0.000 0.935 118 R CB -1.624 28.684 30.300 0.013 0.000 0.853 118 R HN 0.407 nan 8.270 nan 0.000 0.433 119 V N 1.732 121.544 119.914 -0.169 0.000 2.660 119 V HA -0.281 3.838 4.120 -0.001 0.000 0.257 119 V C 2.626 178.379 176.094 -0.569 0.000 1.088 119 V CA 2.060 64.149 62.300 -0.353 0.000 1.106 119 V CB -0.640 31.019 31.823 -0.273 0.000 0.686 119 V HN 0.436 nan 8.190 nan 0.000 0.481 120 Q N 0.011 119.524 119.800 -0.478 0.000 1.984 120 Q HA -0.153 4.187 4.340 -0.001 0.000 0.196 120 Q C 2.397 178.223 176.000 -0.290 0.000 0.975 120 Q CA 1.918 57.330 55.803 -0.651 0.000 0.827 120 Q CB -0.246 27.980 28.738 -0.854 0.000 0.894 120 Q HN 0.536 nan 8.270 nan 0.000 0.438 121 S N 0.584 116.159 115.700 -0.208 0.000 2.428 121 S HA -0.198 4.271 4.470 -0.001 0.000 0.240 121 S C 1.746 176.309 174.600 -0.061 0.000 1.036 121 S CA 1.467 59.605 58.200 -0.104 0.000 1.009 121 S CB -0.341 62.806 63.200 -0.089 0.000 0.803 121 S HN 0.377 nan 8.310 nan 0.000 0.486 122 I N 0.257 120.780 120.570 -0.077 0.000 2.260 122 I HA -0.098 4.072 4.170 -0.001 0.000 0.237 122 I C 2.022 178.249 176.117 0.183 0.000 1.075 122 I CA 1.032 62.334 61.300 0.003 0.000 1.376 122 I CB -0.629 37.367 38.000 -0.006 0.000 1.107 122 I HN 0.327 nan 8.210 nan 0.000 0.420 123 H N 0.321 119.441 119.070 0.082 0.000 2.518 123 H HA -0.188 4.368 4.556 -0.001 0.000 0.294 123 H C 1.294 176.810 175.328 0.314 0.000 1.083 123 H CA 0.717 56.883 56.048 0.197 0.000 1.264 123 H CB 0.058 29.899 29.762 0.132 0.000 1.370 123 H HN 0.403 nan 8.280 nan 0.000 0.560 124 E N 0.177 120.547 120.200 0.284 0.000 2.437 124 E HA -0.012 4.338 4.350 -0.001 0.000 0.189 124 E C 0.868 177.566 176.600 0.164 0.000 1.054 124 E CA -0.048 56.484 56.400 0.220 0.000 0.874 124 E CB 0.446 30.214 29.700 0.114 0.000 1.011 124 E HN 0.148 nan 8.360 nan 0.000 0.474 125 K N -0.628 119.874 120.400 0.171 0.000 2.447 125 K HA 0.202 4.521 4.320 -0.001 0.000 0.205 125 K C 0.134 176.853 176.600 0.197 0.000 1.059 125 K CA -0.035 56.327 56.287 0.126 0.000 1.065 125 K CB 1.305 33.832 32.500 0.044 0.000 0.885 125 K HN -0.076 nan 8.250 nan 0.000 0.545 126 S N 0.099 115.939 115.700 0.234 0.000 2.990 126 S HA -0.145 4.324 4.470 -0.001 0.000 0.273 126 S C -0.296 174.423 174.600 0.199 0.000 1.323 126 S CA 0.690 58.953 58.200 0.106 0.000 1.084 126 S CB -1.602 61.674 63.200 0.126 0.000 1.323 126 S HN 0.283 nan 8.310 nan 0.000 0.682 127 L N -0.692 120.732 121.223 0.334 0.000 2.388 127 L HA 1.003 5.343 4.340 -0.001 0.000 0.264 127 L C 0.143 177.207 176.870 0.324 0.000 0.998 127 L CA -1.275 53.715 54.840 0.249 0.000 0.817 127 L CB 0.941 42.809 42.059 -0.320 0.000 1.338 127 L HN 0.070 nan 8.230 nan 0.000 0.414 128 V N -0.775 119.279 119.914 0.233 0.000 2.953 128 V HA 0.290 4.410 4.120 -0.001 0.000 0.304 128 V C 0.683 176.917 176.094 0.234 0.000 1.073 128 V CA -0.059 62.307 62.300 0.110 0.000 1.064 128 V CB 0.795 32.602 31.823 -0.027 0.000 1.047 128 V HN 0.811 nan 8.190 nan 0.000 0.478 129 Y N 2.449 122.838 120.300 0.148 0.000 2.397 129 Y HA 0.206 4.756 4.550 -0.001 0.000 0.292 129 Y C 2.128 178.077 175.900 0.082 0.000 1.115 129 Y CA 1.063 59.240 58.100 0.128 0.000 1.208 129 Y CB -0.101 38.441 38.460 0.135 0.000 1.046 129 Y HN 0.875 nan 8.280 nan 0.000 0.552 130 R N -0.726 119.814 120.500 0.066 0.000 4.021 130 R HA -0.290 4.050 4.340 -0.001 0.000 0.392 130 R C -0.045 176.187 176.300 -0.114 0.000 1.156 130 R CA 1.578 57.658 56.100 -0.034 0.000 1.328 130 R CB -1.808 28.463 30.300 -0.048 0.000 1.863 130 R HN 0.338 nan 8.270 nan 0.000 0.569 131 D N 0.007 120.236 120.400 -0.285 0.000 2.740 131 D HA 0.196 4.836 4.640 -0.001 0.000 0.301 131 D C -0.261 176.020 176.300 -0.030 0.000 1.408 131 D CA -0.318 53.536 54.000 -0.245 0.000 0.808 131 D CB 0.381 40.942 40.800 -0.398 0.000 1.128 131 D HN 0.056 nan 8.370 nan 0.000 0.465 132 I N 2.490 123.185 120.570 0.209 0.000 2.742 132 I HA 0.036 4.206 4.170 -0.001 0.000 0.287 132 I C 0.448 176.680 176.117 0.192 0.000 1.186 132 I CA 0.869 62.371 61.300 0.337 0.000 1.417 132 I CB -0.395 37.763 38.000 0.262 0.000 1.377 132 I HN 0.227 nan 8.210 nan 0.000 0.556 133 K N 6.015 126.529 120.400 0.189 0.000 2.589 133 K HA 0.379 4.698 4.320 -0.001 0.000 0.265 133 K C -2.876 173.784 176.600 0.100 0.000 0.935 133 K CA -1.376 54.921 56.287 0.016 0.000 0.850 133 K CB 1.250 33.888 32.500 0.230 0.000 1.372 133 K HN -0.066 nan 8.250 nan 0.000 0.420 134 P HA -0.194 nan 4.420 nan 0.000 0.219 134 P C -0.283 177.174 177.300 0.261 0.000 1.144 134 P CA 1.388 64.606 63.100 0.198 0.000 0.806 134 P CB 0.023 31.877 31.700 0.258 0.000 0.771 135 D N -1.957 118.552 120.400 0.182 0.000 2.363 135 D HA -0.052 4.588 4.640 -0.001 0.000 0.220 135 D C 0.995 177.345 176.300 0.083 0.000 0.994 135 D CA 0.618 54.693 54.000 0.124 0.000 0.890 135 D CB -0.491 40.366 40.800 0.096 0.000 0.906 135 D HN 0.190 nan 8.370 nan 0.000 0.530 136 N N -0.447 118.318 118.700 0.110 0.000 2.184 136 N HA 0.103 4.842 4.740 -0.001 0.000 0.206 136 N C -0.760 174.612 175.510 -0.230 0.000 1.151 136 N CA -0.078 52.940 53.050 -0.054 0.000 0.878 136 N CB 0.461 38.911 38.487 -0.061 0.000 1.014 136 N HN 0.081 nan 8.380 nan 0.000 0.512 137 F N 1.104 121.056 119.950 0.004 0.000 2.426 137 F HA 0.493 5.020 4.527 -0.001 0.000 0.348 137 F C 0.122 175.903 175.800 -0.032 0.000 1.124 137 F CA -0.665 57.331 58.000 -0.007 0.000 1.008 137 F CB 1.315 40.323 39.000 0.014 0.000 1.139 137 F HN -0.324 nan 8.300 nan 0.000 0.452 138 L N 4.838 126.128 121.223 0.112 0.000 2.362 138 L HA 0.614 4.954 4.340 -0.001 0.000 0.271 138 L C 0.143 177.081 176.870 0.114 0.000 1.002 138 L CA -1.200 53.670 54.840 0.050 0.000 0.818 138 L CB 1.951 44.017 42.059 0.011 0.000 1.298 138 L HN 0.519 nan 8.230 nan 0.000 0.420 139 I N -0.722 119.843 120.570 -0.008 0.000 3.269 139 I HA 0.493 4.663 4.170 -0.001 0.000 0.287 139 I C 0.976 177.224 176.117 0.218 0.000 1.152 139 I CA -0.445 60.889 61.300 0.057 0.000 1.263 139 I CB 0.202 38.176 38.000 -0.043 0.000 1.439 139 I HN 0.588 nan 8.210 nan 0.000 0.637 140 G N 0.857 109.825 108.800 0.279 0.000 2.651 140 G HA2 0.181 4.140 3.960 -0.001 0.000 0.260 140 G HA3 0.181 4.140 3.960 -0.001 0.000 0.260 140 G C -0.210 174.785 174.900 0.157 0.000 1.216 140 G CA -0.764 44.554 45.100 0.362 0.000 0.913 140 G HN 0.869 nan 8.290 nan 0.000 0.535 141 R N 1.727 122.290 120.500 0.105 0.000 2.480 141 R HA 0.012 4.351 4.340 -0.001 0.000 0.303 141 R C -0.793 175.548 176.300 0.067 0.000 0.985 141 R CA -0.603 55.526 56.100 0.049 0.000 1.051 141 R CB 0.469 30.790 30.300 0.035 0.000 0.935 141 R HN 0.287 nan 8.270 nan 0.000 0.410 142 P HA -0.350 nan 4.420 nan 0.000 0.233 142 P C 0.077 177.420 177.300 0.072 0.000 1.146 142 P CA 1.817 64.953 63.100 0.060 0.000 0.931 142 P CB 0.072 31.794 31.700 0.038 0.000 0.777 143 N N -1.889 116.849 118.700 0.062 0.000 2.143 143 N HA 0.035 4.775 4.740 -0.001 0.000 0.222 143 N C 0.988 176.535 175.510 0.062 0.000 1.264 143 N CA 0.235 53.321 53.050 0.060 0.000 0.897 143 N CB 0.639 39.155 38.487 0.047 0.000 1.092 143 N HN 0.234 nan 8.380 nan 0.000 0.516 144 S N 0.640 116.382 115.700 0.070 0.000 2.375 144 S HA 0.054 4.523 4.470 -0.001 0.000 0.231 144 S C 0.648 175.296 174.600 0.080 0.000 1.319 144 S CA 0.183 58.428 58.200 0.075 0.000 0.983 144 S CB 0.363 63.615 63.200 0.087 0.000 0.889 144 S HN 0.144 nan 8.310 nan 0.000 0.489 145 K N 0.499 120.951 120.400 0.088 0.000 2.877 145 K HA 0.386 4.705 4.320 -0.001 0.000 0.176 145 K C -0.746 175.914 176.600 0.100 0.000 1.075 145 K CA -0.366 55.970 56.287 0.081 0.000 0.939 145 K CB -0.513 32.026 32.500 0.064 0.000 1.237 145 K HN 0.617 nan 8.250 nan 0.000 0.607 146 N N 0.117 118.891 118.700 0.124 0.000 1.855 146 N HA -0.025 4.714 4.740 -0.001 0.000 0.227 146 N C 0.617 176.231 175.510 0.173 0.000 1.470 146 N CA 0.512 53.649 53.050 0.145 0.000 0.703 146 N CB 0.497 39.132 38.487 0.246 0.000 1.030 146 N HN 0.293 nan 8.380 nan 0.000 0.600 147 A N 0.907 123.823 122.820 0.159 0.000 2.076 147 A HA -0.074 4.246 4.320 -0.001 0.000 0.220 147 A C 1.561 179.269 177.584 0.207 0.000 1.160 147 A CA 1.216 53.356 52.037 0.172 0.000 0.653 147 A CB -0.206 18.879 19.000 0.142 0.000 0.801 147 A HN 0.194 nan 8.150 nan 0.000 0.455 148 N N -1.306 117.506 118.700 0.187 0.000 2.270 148 N HA 0.168 4.908 4.740 -0.001 0.000 0.198 148 N C 0.086 175.728 175.510 0.220 0.000 1.117 148 N CA 0.083 53.291 53.050 0.263 0.000 0.845 148 N CB 0.264 38.863 38.487 0.187 0.000 0.980 148 N HN 0.590 nan 8.380 nan 0.000 0.486 149 M N 1.111 120.771 119.600 0.100 0.000 2.363 149 M HA 0.414 4.893 4.480 -0.001 0.000 0.343 149 M C -1.082 175.154 176.300 -0.106 0.000 1.165 149 M CA -0.448 54.817 55.300 -0.058 0.000 1.046 149 M CB 1.471 33.934 32.600 -0.229 0.000 1.648 149 M HN -0.194 nan 8.290 nan 0.000 0.452 150 I N 4.246 124.726 120.570 -0.151 0.000 2.378 150 I HA 0.330 4.500 4.170 -0.001 0.000 0.291 150 I C -1.321 174.728 176.117 -0.114 0.000 0.992 150 I CA -0.728 60.545 61.300 -0.044 0.000 1.154 150 I CB 1.162 39.179 38.000 0.029 0.000 1.315 150 I HN 0.635 nan 8.210 nan 0.000 0.448 151 Y N 4.462 124.783 120.300 0.036 0.000 2.596 151 Y HA 0.650 5.200 4.550 -0.001 0.000 0.326 151 Y C 0.122 175.918 175.900 -0.172 0.000 1.167 151 Y CA -0.952 57.130 58.100 -0.029 0.000 1.246 151 Y CB 1.314 39.751 38.460 -0.038 0.000 1.347 151 Y HN 0.140 nan 8.280 nan 0.000 0.515 152 V N 1.939 121.800 119.914 -0.088 0.000 2.628 152 V HA 0.785 4.905 4.120 -0.001 0.000 0.306 152 V C -0.591 175.265 176.094 -0.397 0.000 1.045 152 V CA -0.914 61.097 62.300 -0.482 0.000 0.905 152 V CB 1.262 32.782 31.823 -0.506 0.000 0.997 152 V HN 0.627 nan 8.190 nan 0.000 0.436 153 V N -0.513 119.095 119.914 -0.510 0.000 3.147 153 V HA 0.797 4.916 4.120 -0.001 0.000 0.306 153 V C -0.650 175.136 176.094 -0.515 0.000 1.209 153 V CA -0.800 61.215 62.300 -0.475 0.000 1.023 153 V CB 1.912 33.621 31.823 -0.191 0.000 1.059 153 V HN 0.967 nan 8.190 nan 0.000 0.435 154 D N 0.935 121.059 120.400 -0.460 0.000 4.288 154 D HA -0.154 4.486 4.640 -0.001 0.000 0.248 154 D C -0.774 175.339 176.300 -0.313 0.000 1.054 154 D CA 0.459 54.321 54.000 -0.230 0.000 1.179 154 D CB -0.606 40.116 40.800 -0.130 0.000 0.859 154 D HN 0.691 nan 8.370 nan 0.000 0.402 155 F N 0.460 120.546 119.950 0.227 0.000 2.639 155 F HA 0.306 4.833 4.527 -0.001 0.000 0.300 155 F C 2.365 178.215 175.800 0.085 0.000 1.109 155 F CA 0.263 58.349 58.000 0.143 0.000 1.335 155 F CB 0.533 39.599 39.000 0.111 0.000 1.014 155 F HN 0.355 nan 8.300 nan 0.000 0.537 156 G N -0.041 108.906 108.800 0.245 0.000 2.527 156 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.219 156 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.219 156 G C 1.249 176.172 174.900 0.038 0.000 1.117 156 G CA 0.617 45.822 45.100 0.175 0.000 0.759 156 G HN 0.378 nan 8.290 nan 0.000 0.556 157 M N 0.654 120.242 119.600 -0.019 0.000 2.504 157 M HA 0.210 4.690 4.480 -0.001 0.000 0.370 157 M C 0.461 176.725 176.300 -0.061 0.000 1.110 157 M CA -0.334 54.927 55.300 -0.064 0.000 0.938 157 M CB 1.661 34.193 32.600 -0.114 0.000 1.460 157 M HN 0.040 nan 8.290 nan 0.000 0.535 158 V N -0.579 119.333 119.914 -0.004 0.000 3.096 158 V HA 0.398 4.518 4.120 -0.001 0.000 0.306 158 V C 0.009 176.080 176.094 -0.039 0.000 1.088 158 V CA -0.136 62.170 62.300 0.011 0.000 1.129 158 V CB 0.979 32.818 31.823 0.027 0.000 1.014 158 V HN 0.334 nan 8.190 nan 0.000 0.486 159 K N 2.789 123.162 120.400 -0.045 0.000 2.606 159 K HA 0.304 4.623 4.320 -0.001 0.000 0.259 159 K C -1.360 175.268 176.600 0.047 0.000 1.001 159 K CA -0.548 55.733 56.287 -0.010 0.000 0.881 159 K CB 1.172 33.700 32.500 0.046 0.000 1.288 159 K HN 0.655 nan 8.250 nan 0.000 0.452 160 F N 3.875 123.873 119.950 0.081 0.000 2.623 160 F HA -0.109 4.417 4.527 -0.001 0.000 0.386 160 F C 1.479 177.332 175.800 0.088 0.000 1.068 160 F CA 0.827 58.859 58.000 0.054 0.000 1.265 160 F CB 0.195 39.187 39.000 -0.012 0.000 1.026 160 F HN 0.489 nan 8.300 nan 0.000 0.568 161 Y N 1.037 121.459 120.300 0.202 0.000 2.467 161 Y HA 0.419 4.968 4.550 -0.001 0.000 0.250 161 Y C 0.118 176.087 175.900 0.115 0.000 1.155 161 Y CA -0.786 57.370 58.100 0.094 0.000 1.249 161 Y CB -0.065 38.356 38.460 -0.065 0.000 1.146 161 Y HN 0.468 nan 8.280 nan 0.000 0.524 162 R N -0.813 119.528 120.500 -0.266 0.000 2.664 162 R HA 0.149 4.488 4.340 -0.001 0.000 0.260 162 R C -1.750 174.453 176.300 -0.161 0.000 1.062 162 R CA -0.745 55.251 56.100 -0.173 0.000 0.902 162 R CB 0.544 30.695 30.300 -0.248 0.000 1.258 162 R HN 0.038 nan 8.270 nan 0.000 0.465 163 D N 4.896 125.230 120.400 -0.111 0.000 2.455 163 D HA -0.001 4.639 4.640 -0.001 0.000 0.265 163 D C -1.060 175.126 176.300 -0.190 0.000 1.284 163 D CA -1.196 52.702 54.000 -0.170 0.000 0.944 163 D CB 1.083 41.822 40.800 -0.103 0.000 1.121 163 D HN 0.388 nan 8.370 nan 0.000 0.525 164 P HA -0.149 nan 4.420 nan 0.000 0.224 164 P C 0.837 178.067 177.300 -0.116 0.000 1.142 164 P CA 0.623 63.603 63.100 -0.201 0.000 0.778 164 P CB 0.366 31.870 31.700 -0.326 0.000 0.764 165 V N -0.727 119.116 119.914 -0.118 0.000 3.159 165 V HA 0.136 4.255 4.120 -0.001 0.000 0.333 165 V C 1.478 177.539 176.094 -0.055 0.000 1.424 165 V CA 0.991 63.247 62.300 -0.073 0.000 1.125 165 V CB -0.064 31.715 31.823 -0.074 0.000 1.075 165 V HN 0.298 nan 8.190 nan 0.000 0.482 166 T N -4.051 110.469 114.554 -0.056 0.000 3.416 166 T HA 0.113 4.463 4.350 -0.001 0.000 0.298 166 T C 0.559 175.239 174.700 -0.034 0.000 0.874 166 T CA -0.015 62.060 62.100 -0.041 0.000 0.901 166 T CB -0.192 68.650 68.868 -0.043 0.000 1.215 166 T HN 0.168 nan 8.240 nan 0.000 0.677 167 K N 1.527 121.905 120.400 -0.036 0.000 2.938 167 K HA -0.248 4.072 4.320 -0.001 0.000 0.250 167 K C 0.168 176.769 176.600 0.003 0.000 0.939 167 K CA 0.952 57.231 56.287 -0.013 0.000 0.694 167 K CB -1.416 31.092 32.500 0.014 0.000 1.267 167 K HN 0.785 nan 8.250 nan 0.000 0.483 168 Q N 1.251 121.050 119.800 -0.002 0.000 2.361 168 Q HA 0.056 4.396 4.340 -0.001 0.000 0.250 168 Q C -0.663 175.411 176.000 0.123 0.000 1.023 168 Q CA -0.420 55.391 55.803 0.014 0.000 0.915 168 Q CB 0.465 29.201 28.738 -0.003 0.000 1.238 168 Q HN 0.357 nan 8.270 nan 0.000 0.451 169 H N 4.032 123.136 119.070 0.057 0.000 3.140 169 H HA -0.046 4.509 4.556 -0.001 0.000 0.316 169 H C 0.667 176.070 175.328 0.125 0.000 0.986 169 H CA -0.152 55.974 56.048 0.131 0.000 1.397 169 H CB 0.329 30.222 29.762 0.217 0.000 1.377 169 H HN 0.611 nan 8.280 nan 0.000 0.585 170 I N 2.765 123.495 120.570 0.266 0.000 2.948 170 I HA 0.074 4.243 4.170 -0.001 0.000 0.290 170 I C -1.808 174.402 176.117 0.154 0.000 1.226 170 I CA -1.940 59.471 61.300 0.185 0.000 1.413 170 I CB 0.174 38.289 38.000 0.193 0.000 1.352 170 I HN 0.424 nan 8.210 nan 0.000 0.597 171 P HA -0.009 nan 4.420 nan 0.000 0.263 171 P C -0.569 176.728 177.300 -0.006 0.000 1.601 171 P CA 0.002 63.118 63.100 0.028 0.000 1.161 171 P CB -0.292 31.418 31.700 0.017 0.000 1.730 172 Y N 4.068 124.202 120.300 -0.276 0.000 3.121 172 Y HA -0.128 4.422 4.550 -0.001 0.000 0.357 172 Y C 0.546 176.340 175.900 -0.177 0.000 1.250 172 Y CA 0.831 58.675 58.100 -0.427 0.000 1.594 172 Y CB 0.243 38.224 38.460 -0.798 0.000 1.145 172 Y HN 0.356 nan 8.280 nan 0.000 0.604 173 R N 3.844 123.947 120.500 -0.661 0.000 2.892 173 R HA 0.553 4.893 4.340 -0.001 0.000 0.265 173 R C -1.706 174.190 176.300 -0.673 0.000 1.025 173 R CA -0.834 54.944 56.100 -0.536 0.000 0.982 173 R CB 1.458 31.625 30.300 -0.221 0.000 1.185 173 R HN 0.775 nan 8.270 nan 0.000 0.484 174 E N 1.662 121.635 120.200 -0.378 0.000 2.528 174 E HA 0.247 4.596 4.350 -0.001 0.000 0.277 174 E C -1.160 175.367 176.600 -0.121 0.000 0.980 174 E CA -0.153 56.101 56.400 -0.244 0.000 0.796 174 E CB 0.909 30.486 29.700 -0.204 0.000 1.427 174 E HN 0.683 nan 8.360 nan 0.000 0.394 175 K N 1.202 121.550 120.400 -0.086 0.000 2.887 175 K HA 0.089 4.408 4.320 -0.001 0.000 0.118 175 K C -0.281 176.299 176.600 -0.034 0.000 1.111 175 K CA -0.673 55.584 56.287 -0.050 0.000 1.070 175 K CB -0.203 32.267 32.500 -0.050 0.000 0.936 175 K HN 0.073 nan 8.250 nan 0.000 0.362 176 K N 2.950 123.331 120.400 -0.031 0.000 2.578 176 K HA -0.093 4.226 4.320 -0.001 0.000 0.279 176 K C -0.086 176.511 176.600 -0.006 0.000 0.983 176 K CA 0.855 57.133 56.287 -0.015 0.000 1.078 176 K CB 0.262 32.759 32.500 -0.005 0.000 0.852 176 K HN 0.485 nan 8.250 nan 0.000 0.490 177 N N 5.184 123.881 118.700 -0.005 0.000 2.538 177 N HA 0.113 4.853 4.740 -0.001 0.000 0.291 177 N C -0.674 174.835 175.510 -0.002 0.000 1.323 177 N CA -0.553 52.491 53.050 -0.010 0.000 0.934 177 N CB -0.471 38.007 38.487 -0.015 0.000 1.255 177 N HN 0.393 nan 8.380 nan 0.000 0.509 178 L N -0.498 120.742 121.223 0.028 0.000 4.422 178 L HA -0.265 4.074 4.340 -0.001 0.000 0.545 178 L C 0.798 177.721 176.870 0.090 0.000 1.042 178 L CA 0.389 55.288 54.840 0.100 0.000 0.533 178 L CB -1.754 40.414 42.059 0.181 0.000 0.674 178 L HN 0.432 nan 8.230 nan 0.000 1.072 179 S N 0.222 116.029 115.700 0.179 0.000 2.786 179 S HA 0.344 4.814 4.470 -0.001 0.000 0.269 179 S C 0.941 175.657 174.600 0.192 0.000 1.040 179 S CA 0.043 58.330 58.200 0.145 0.000 1.099 179 S CB -0.679 62.551 63.200 0.051 0.000 0.936 179 S HN 1.399 nan 8.310 nan 0.000 0.450 180 G N 2.400 111.264 108.800 0.107 0.000 2.568 180 G HA2 0.361 4.321 3.960 -0.001 0.000 0.231 180 G HA3 0.361 4.321 3.960 -0.001 0.000 0.231 180 G C -0.089 174.805 174.900 -0.011 0.000 1.261 180 G CA 0.396 45.511 45.100 0.026 0.000 0.855 180 G HN 0.416 nan 8.290 nan 0.000 0.576 181 T N 1.878 116.415 114.554 -0.028 0.000 2.778 181 T HA 0.270 4.619 4.350 -0.001 0.000 0.282 181 T C 1.651 176.219 174.700 -0.219 0.000 0.983 181 T CA 0.289 62.345 62.100 -0.073 0.000 1.193 181 T CB 0.674 69.527 68.868 -0.026 0.000 0.938 181 T HN 0.853 nan 8.240 nan 0.000 0.523 182 A N 5.194 127.801 122.820 -0.356 0.000 2.021 182 A HA -0.184 4.135 4.320 -0.001 0.000 0.206 182 A C 2.235 179.596 177.584 -0.371 0.000 1.210 182 A CA 2.029 53.755 52.037 -0.518 0.000 0.733 182 A CB -0.923 17.755 19.000 -0.536 0.000 0.839 182 A HN 0.930 nan 8.150 nan 0.000 0.495 183 R N -1.793 118.488 120.500 -0.365 0.000 2.459 183 R HA -0.322 4.018 4.340 -0.001 0.000 0.216 183 R C 1.530 177.648 176.300 -0.302 0.000 0.939 183 R CA 2.914 58.777 56.100 -0.394 0.000 0.742 183 R CB -0.851 28.947 30.300 -0.837 0.000 0.901 183 R HN 0.767 nan 8.270 nan 0.000 0.382 184 Y N 0.020 120.305 120.300 -0.024 0.000 2.507 184 Y HA 0.251 4.801 4.550 -0.001 0.000 0.254 184 Y C 0.806 176.758 175.900 0.087 0.000 1.171 184 Y CA -0.328 57.802 58.100 0.050 0.000 1.238 184 Y CB -0.182 38.295 38.460 0.029 0.000 1.148 184 Y HN 0.166 nan 8.280 nan 0.000 0.525 185 M N 0.290 119.919 119.600 0.047 0.000 2.226 185 M HA 0.349 4.828 4.480 -0.001 0.000 0.324 185 M C 0.756 177.103 176.300 0.078 0.000 1.112 185 M CA -0.362 54.934 55.300 -0.007 0.000 1.176 185 M CB 0.733 33.186 32.600 -0.246 0.000 1.430 185 M HN 0.194 nan 8.290 nan 0.000 0.462 186 S N 1.707 117.424 115.700 0.030 0.000 2.592 186 S HA 0.139 4.608 4.470 -0.001 0.000 0.256 186 S C 0.933 175.595 174.600 0.104 0.000 1.369 186 S CA -0.404 57.826 58.200 0.050 0.000 0.984 186 S CB 0.291 63.487 63.200 -0.006 0.000 0.919 186 S HN 0.775 nan 8.310 nan 0.000 0.576 187 I N 0.793 121.427 120.570 0.108 0.000 2.406 187 I HA -0.106 4.064 4.170 -0.001 0.000 0.249 187 I C 2.208 178.399 176.117 0.123 0.000 1.122 187 I CA 0.657 62.039 61.300 0.137 0.000 1.431 187 I CB -0.590 37.438 38.000 0.046 0.000 1.087 187 I HN 0.587 nan 8.210 nan 0.000 0.424 188 N N 0.722 119.461 118.700 0.065 0.000 2.166 188 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 188 N C 1.790 177.332 175.510 0.054 0.000 1.019 188 N CA 1.685 54.777 53.050 0.069 0.000 0.856 188 N CB -0.514 38.017 38.487 0.074 0.000 0.993 188 N HN 0.262 nan 8.380 nan 0.000 0.426 189 T N 0.433 114.981 114.554 -0.010 0.000 2.849 189 T HA -0.113 4.236 4.350 -0.001 0.000 0.270 189 T C 1.300 175.924 174.700 -0.127 0.000 1.066 189 T CA 0.961 63.008 62.100 -0.089 0.000 1.130 189 T CB -0.245 68.516 68.868 -0.177 0.000 0.864 189 T HN 0.427 nan 8.240 nan 0.000 0.481 190 H N 0.214 119.270 119.070 -0.023 0.000 2.547 190 H HA 0.209 4.764 4.556 -0.001 0.000 0.272 190 H C 1.366 176.698 175.328 0.006 0.000 0.989 190 H CA 0.635 56.670 56.048 -0.021 0.000 1.214 190 H CB 0.113 29.836 29.762 -0.066 0.000 1.389 190 H HN 0.342 nan 8.280 nan 0.000 0.577 191 L N -0.386 120.905 121.223 0.114 0.000 2.791 191 L HA 0.229 4.568 4.340 -0.001 0.000 0.239 191 L C 1.602 178.510 176.870 0.063 0.000 1.203 191 L CA 0.298 55.189 54.840 0.085 0.000 1.002 191 L CB 0.420 42.529 42.059 0.084 0.000 1.295 191 L HN 0.286 nan 8.230 nan 0.000 0.504 192 G N 0.668 109.495 108.800 0.045 0.000 2.412 192 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.252 192 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.252 192 G C 0.728 175.635 174.900 0.012 0.000 1.038 192 G CA 0.142 45.253 45.100 0.019 0.000 0.628 192 G HN 0.437 nan 8.290 nan 0.000 0.531 193 R N 1.393 121.931 120.500 0.063 0.000 2.705 193 R HA 0.200 4.539 4.340 -0.001 0.000 0.264 193 R C 0.561 176.927 176.300 0.110 0.000 0.988 193 R CA 0.705 56.881 56.100 0.127 0.000 1.103 193 R CB 0.293 30.781 30.300 0.313 0.000 0.950 193 R HN 0.605 nan 8.270 nan 0.000 0.427 194 E N 1.577 121.873 120.200 0.160 0.000 2.331 194 E HA -0.015 4.334 4.350 -0.001 0.000 0.272 194 E C -0.629 176.113 176.600 0.237 0.000 1.036 194 E CA -0.294 56.217 56.400 0.183 0.000 0.864 194 E CB 0.844 30.660 29.700 0.194 0.000 1.035 194 E HN 0.312 nan 8.360 nan 0.000 0.408 195 Q N 2.026 121.883 119.800 0.094 0.000 2.293 195 Q HA 0.158 4.497 4.340 -0.001 0.000 0.263 195 Q C -0.395 175.540 176.000 -0.108 0.000 1.002 195 Q CA -0.215 55.582 55.803 -0.010 0.000 0.910 195 Q CB 1.269 29.998 28.738 -0.014 0.000 1.185 195 Q HN 0.495 nan 8.270 nan 0.000 0.401 196 S N 1.693 117.194 115.700 -0.333 0.000 2.751 196 S HA 0.397 4.867 4.470 -0.001 0.000 0.310 196 S C 0.659 174.926 174.600 -0.555 0.000 1.128 196 S CA -0.964 56.896 58.200 -0.566 0.000 0.931 196 S CB 1.425 63.952 63.200 -1.122 0.000 1.177 196 S HN 0.700 nan 8.310 nan 0.000 0.530 197 R N 0.744 120.745 120.500 -0.833 0.000 2.228 197 R HA -0.220 4.120 4.340 -0.001 0.000 0.259 197 R C 2.513 178.649 176.300 -0.272 0.000 1.183 197 R CA 2.190 57.763 56.100 -0.878 0.000 1.002 197 R CB -0.692 29.048 30.300 -0.932 0.000 0.879 197 R HN 0.785 nan 8.270 nan 0.000 0.467 198 R N 0.692 121.021 120.500 -0.285 0.000 2.062 198 R HA -0.092 4.248 4.340 -0.001 0.000 0.231 198 R C 1.182 177.439 176.300 -0.072 0.000 1.136 198 R CA 1.754 57.766 56.100 -0.147 0.000 0.948 198 R CB -0.561 29.618 30.300 -0.201 0.000 0.845 198 R HN 0.146 nan 8.270 nan 0.000 0.430 199 D N 0.897 121.235 120.400 -0.103 0.000 2.311 199 D HA -0.136 4.503 4.640 -0.001 0.000 0.212 199 D C 0.772 177.087 176.300 0.025 0.000 0.972 199 D CA 1.265 55.240 54.000 -0.042 0.000 0.887 199 D CB -0.099 40.671 40.800 -0.051 0.000 0.915 199 D HN 0.373 nan 8.370 nan 0.000 0.497 200 D N 0.427 120.876 120.400 0.081 0.000 2.106 200 D HA -0.001 4.638 4.640 -0.001 0.000 0.203 200 D C 2.366 178.765 176.300 0.164 0.000 0.977 200 D CA 0.210 54.323 54.000 0.189 0.000 0.844 200 D CB -0.413 40.625 40.800 0.397 0.000 1.002 200 D HN 0.108 nan 8.370 nan 0.000 0.461 201 L N 0.882 122.229 121.223 0.208 0.000 2.043 201 L HA -0.238 4.102 4.340 -0.001 0.000 0.212 201 L C 2.414 179.411 176.870 0.211 0.000 1.075 201 L CA 1.444 56.430 54.840 0.242 0.000 0.752 201 L CB -0.324 41.856 42.059 0.203 0.000 0.891 201 L HN 0.142 nan 8.230 nan 0.000 0.432 202 E N -0.005 120.241 120.200 0.077 0.000 2.017 202 E HA -0.273 4.077 4.350 -0.001 0.000 0.193 202 E C 2.208 178.724 176.600 -0.139 0.000 0.997 202 E CA 1.336 57.720 56.400 -0.027 0.000 0.804 202 E CB -0.094 29.551 29.700 -0.092 0.000 0.757 202 E HN 0.444 nan 8.360 nan 0.000 0.448 203 A N 1.173 123.951 122.820 -0.069 0.000 1.873 203 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 203 A C 2.220 179.731 177.584 -0.121 0.000 1.193 203 A CA 1.682 53.710 52.037 -0.015 0.000 0.629 203 A CB -1.034 18.010 19.000 0.074 0.000 0.826 203 A HN 0.425 nan 8.150 nan 0.000 0.447 204 L N -0.058 121.062 121.223 -0.172 0.000 2.270 204 L HA -0.175 4.164 4.340 -0.001 0.000 0.217 204 L C 2.262 178.545 176.870 -0.979 0.000 1.107 204 L CA 2.074 56.597 54.840 -0.530 0.000 0.772 204 L CB -0.608 41.242 42.059 -0.347 0.000 0.902 204 L HN 0.379 nan 8.230 nan 0.000 0.439 205 G N -3.029 105.544 108.800 -0.377 0.000 2.426 205 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.214 205 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.214 205 G C 1.331 176.229 174.900 -0.004 0.000 1.156 205 G CA 0.305 45.329 45.100 -0.127 0.000 0.802 205 G HN 0.459 nan 8.290 nan 0.000 0.534 206 H N 0.211 119.298 119.070 0.028 0.000 2.489 206 H HA 0.009 4.564 4.556 -0.001 0.000 0.293 206 H C 2.607 177.922 175.328 -0.023 0.000 1.066 206 H CA 0.869 57.020 56.048 0.172 0.000 1.305 206 H CB -0.090 29.868 29.762 0.326 0.000 1.386 206 H HN 0.231 nan 8.280 nan 0.000 0.551 207 V N 0.022 119.776 119.914 -0.266 0.000 2.878 207 V HA -0.122 3.998 4.120 -0.001 0.000 0.250 207 V C 2.004 177.677 176.094 -0.702 0.000 1.075 207 V CA 0.711 62.599 62.300 -0.686 0.000 1.096 207 V CB -0.493 30.774 31.823 -0.927 0.000 0.724 207 V HN 0.150 nan 8.190 nan 0.000 0.467 208 F N -0.540 119.172 119.950 -0.397 0.000 2.146 208 F HA -0.062 4.464 4.527 -0.001 0.000 0.298 208 F C 2.365 177.963 175.800 -0.337 0.000 1.096 208 F CA 0.955 58.772 58.000 -0.305 0.000 1.275 208 F CB -0.807 38.070 39.000 -0.204 0.000 1.008 208 F HN 0.113 nan 8.300 nan 0.000 0.480 209 M N -1.206 118.358 119.600 -0.060 0.000 2.132 209 M HA -0.207 4.272 4.480 -0.001 0.000 0.263 209 M C 2.225 178.448 176.300 -0.129 0.000 1.065 209 M CA 1.287 56.482 55.300 -0.175 0.000 1.122 209 M CB -1.808 30.788 32.600 -0.007 0.000 1.365 209 M HN 0.246 nan 8.290 nan 0.000 0.411 210 Y N 1.117 121.313 120.300 -0.173 0.000 2.193 210 Y HA -0.280 4.269 4.550 -0.001 0.000 0.285 210 Y C 1.954 177.808 175.900 -0.077 0.000 1.166 210 Y CA 1.608 59.624 58.100 -0.141 0.000 1.181 210 Y CB -0.587 37.789 38.460 -0.140 0.000 0.976 210 Y HN 0.035 nan 8.280 nan 0.000 0.520 211 F N -0.470 119.350 119.950 -0.216 0.000 2.186 211 F HA -0.160 4.366 4.527 -0.001 0.000 0.299 211 F C 2.240 177.843 175.800 -0.329 0.000 1.090 211 F CA 1.050 58.878 58.000 -0.285 0.000 1.307 211 F CB -1.125 37.949 39.000 0.122 0.000 1.019 211 F HN 0.095 nan 8.300 nan 0.000 0.489 212 L N -0.663 120.442 121.223 -0.196 0.000 2.034 212 L HA -0.115 4.225 4.340 -0.001 0.000 0.203 212 L C 2.475 179.136 176.870 -0.348 0.000 1.074 212 L CA 1.226 55.781 54.840 -0.476 0.000 0.748 212 L CB -0.510 40.857 42.059 -1.153 0.000 0.905 212 L HN -0.072 nan 8.230 nan 0.000 0.439 213 R N -0.317 120.015 120.500 -0.279 0.000 2.193 213 R HA 0.027 4.367 4.340 -0.001 0.000 0.213 213 R C 1.503 177.756 176.300 -0.080 0.000 1.055 213 R CA 0.774 56.853 56.100 -0.034 0.000 0.995 213 R CB -0.125 30.171 30.300 -0.007 0.000 0.893 213 R HN 0.534 nan 8.270 nan 0.000 0.459 214 G N 0.193 108.868 108.800 -0.208 0.000 2.199 214 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.254 214 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.254 214 G C 0.109 174.884 174.900 -0.209 0.000 0.982 214 G CA 0.400 45.332 45.100 -0.280 0.000 0.632 214 G HN 0.550 nan 8.290 nan 0.000 0.529 215 S N -1.491 114.164 115.700 -0.076 0.000 2.636 215 S HA 0.771 5.240 4.470 -0.001 0.000 0.266 215 S C -1.199 173.376 174.600 -0.041 0.000 1.147 215 S CA -0.897 57.338 58.200 0.058 0.000 0.815 215 S CB 2.038 65.233 63.200 -0.009 0.000 1.119 215 S HN 0.913 nan 8.310 nan 0.000 0.470 216 L N 1.149 122.253 121.223 -0.198 0.000 2.386 216 L HA 0.471 4.810 4.340 -0.001 0.000 0.271 216 L C -2.006 174.380 176.870 -0.808 0.000 0.993 216 L CA -2.503 51.949 54.840 -0.647 0.000 0.819 216 L CB 2.319 43.811 42.059 -0.944 0.000 1.294 216 L HN 0.452 nan 8.230 nan 0.000 0.414 217 P HA -0.247 nan 4.420 nan 0.000 0.219 217 P C 0.780 177.912 177.300 -0.279 0.000 1.159 217 P CA 1.938 64.782 63.100 -0.427 0.000 0.944 217 P CB -0.106 31.405 31.700 -0.316 0.000 0.792 218 W N 0.103 121.363 121.300 -0.067 0.000 3.223 218 W HA 0.158 4.818 4.660 -0.001 0.000 0.249 218 W C 0.414 176.874 176.519 -0.099 0.000 1.331 218 W CA -0.433 56.856 57.345 -0.093 0.000 1.522 218 W CB -1.751 27.623 29.460 -0.142 0.000 1.098 218 W HN 0.059 nan 8.180 nan 0.000 0.729 219 Q N 1.037 120.761 119.800 -0.127 0.000 2.243 219 Q HA 0.432 4.772 4.340 -0.001 0.000 0.252 219 Q C 1.157 177.139 176.000 -0.029 0.000 0.909 219 Q CA 0.225 55.983 55.803 -0.075 0.000 0.922 219 Q CB 1.100 29.748 28.738 -0.151 0.000 1.215 219 Q HN 0.444 nan 8.270 nan 0.000 0.427 220 G N 3.519 112.314 108.800 -0.009 0.000 2.314 220 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.292 220 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.292 220 G C -0.048 174.859 174.900 0.012 0.000 1.059 220 G CA 0.510 45.610 45.100 -0.001 0.000 0.982 220 G HN 0.601 nan 8.290 nan 0.000 0.505 221 L N -0.268 120.972 121.223 0.027 0.000 2.496 221 L HA 0.177 4.517 4.340 -0.001 0.000 0.189 221 L C 2.691 179.580 176.870 0.031 0.000 1.308 221 L CA 0.895 55.755 54.840 0.035 0.000 0.912 221 L CB -0.648 41.443 42.059 0.054 0.000 1.148 221 L HN 0.615 nan 8.230 nan 0.000 0.537 222 K N 1.359 121.783 120.400 0.040 0.000 2.559 222 K HA -0.420 3.899 4.320 -0.001 0.000 0.127 222 K C 0.959 177.576 176.600 0.029 0.000 0.683 222 K CA 1.813 58.124 56.287 0.041 0.000 0.847 222 K CB -1.414 31.116 32.500 0.051 0.000 0.294 222 K HN 0.566 nan 8.250 nan 0.000 1.049 223 A N -0.404 122.431 122.820 0.025 0.000 3.168 223 A HA -0.059 4.260 4.320 -0.001 0.000 0.249 223 A C 0.940 178.534 177.584 0.016 0.000 1.280 223 A CA 1.913 53.961 52.037 0.018 0.000 1.128 223 A CB -2.227 16.782 19.000 0.015 0.000 1.160 223 A HN 1.443 nan 8.150 nan 0.000 0.900 224 A N -1.426 121.406 122.820 0.020 0.000 2.185 224 A HA 0.882 5.201 4.320 -0.001 0.000 0.208 224 A C 0.934 178.525 177.584 0.013 0.000 2.237 224 A CA 1.554 53.600 52.037 0.015 0.000 1.587 224 A CB -0.148 18.862 19.000 0.018 0.000 1.091 224 A HN 2.126 nan 8.150 nan 0.000 0.449 225 T N -3.919 110.644 114.554 0.014 0.000 2.681 225 T HA 0.398 4.747 4.350 -0.001 0.000 0.296 225 T C 0.303 175.006 174.700 0.005 0.000 1.157 225 T CA -0.083 62.018 62.100 0.003 0.000 1.025 225 T CB 0.711 69.571 68.868 -0.014 0.000 1.441 225 T HN 0.111 nan 8.240 nan 0.000 0.504 226 N N 1.218 119.897 118.700 -0.034 0.000 2.000 226 N HA -0.107 4.632 4.740 -0.001 0.000 0.198 226 N C 1.743 177.143 175.510 -0.184 0.000 1.057 226 N CA 2.102 55.093 53.050 -0.099 0.000 0.858 226 N CB -0.480 37.899 38.487 -0.181 0.000 1.057 226 N HN 0.845 nan 8.380 nan 0.000 0.423 227 K N 0.310 120.584 120.400 -0.210 0.000 2.519 227 K HA -0.058 4.262 4.320 -0.001 0.000 0.196 227 K C 1.289 177.878 176.600 -0.018 0.000 1.041 227 K CA 0.979 57.161 56.287 -0.174 0.000 0.954 227 K CB 0.065 32.488 32.500 -0.129 0.000 0.774 227 K HN 0.212 nan 8.250 nan 0.000 0.480 228 Q N 1.322 121.130 119.800 0.012 0.000 2.200 228 Q HA 0.011 4.351 4.340 -0.001 0.000 0.197 228 Q C 1.895 177.950 176.000 0.092 0.000 0.953 228 Q CA 0.983 56.812 55.803 0.044 0.000 0.851 228 Q CB 0.019 28.772 28.738 0.025 0.000 0.938 228 Q HN 0.396 nan 8.270 nan 0.000 0.488 229 K N 0.236 120.713 120.400 0.129 0.000 1.991 229 K HA -0.193 4.127 4.320 -0.001 0.000 0.212 229 K C 1.974 178.703 176.600 0.214 0.000 1.049 229 K CA 1.373 57.756 56.287 0.161 0.000 0.932 229 K CB -0.199 32.422 32.500 0.201 0.000 0.717 229 K HN 0.041 nan 8.250 nan 0.000 0.441 230 Y N 1.390 121.705 120.300 0.025 0.000 2.219 230 Y HA -0.272 4.278 4.550 -0.001 0.000 0.283 230 Y C 2.383 178.330 175.900 0.078 0.000 1.191 230 Y CA 1.814 59.957 58.100 0.072 0.000 1.199 230 Y CB -0.443 38.050 38.460 0.055 0.000 0.972 230 Y HN 0.390 nan 8.280 nan 0.000 0.527 231 E N -0.578 119.728 120.200 0.178 0.000 2.030 231 E HA -0.143 4.206 4.350 -0.001 0.000 0.189 231 E C 2.258 178.851 176.600 -0.012 0.000 0.974 231 E CA 0.360 56.801 56.400 0.070 0.000 0.807 231 E CB 0.122 29.858 29.700 0.060 0.000 0.771 231 E HN 0.112 nan 8.360 nan 0.000 0.451 232 R N 1.100 121.609 120.500 0.015 0.000 2.154 232 R HA -0.190 4.149 4.340 -0.001 0.000 0.236 232 R C 2.346 178.617 176.300 -0.047 0.000 1.121 232 R CA 1.804 57.903 56.100 -0.002 0.000 0.915 232 R CB -1.146 29.170 30.300 0.027 0.000 0.856 232 R HN 0.296 nan 8.270 nan 0.000 0.431 233 I N -0.614 119.927 120.570 -0.048 0.000 2.077 233 I HA -0.363 3.806 4.170 -0.001 0.000 0.231 233 I C 2.396 178.293 176.117 -0.368 0.000 1.011 233 I CA 2.016 63.251 61.300 -0.109 0.000 1.304 233 I CB -1.166 36.757 38.000 -0.129 0.000 1.019 233 I HN 0.479 nan 8.210 nan 0.000 0.388 234 G N -0.103 108.262 108.800 -0.725 0.000 2.606 234 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.221 234 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.221 234 G C 1.487 176.013 174.900 -0.623 0.000 1.152 234 G CA 1.419 45.677 45.100 -1.403 0.000 0.765 234 G HN 0.534 nan 8.290 nan 0.000 0.595 235 E N -0.071 119.941 120.200 -0.314 0.000 2.051 235 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 235 E C 2.433 178.966 176.600 -0.111 0.000 0.991 235 E CA 1.258 57.567 56.400 -0.152 0.000 0.799 235 E CB -0.115 29.541 29.700 -0.072 0.000 0.748 235 E HN 0.344 nan 8.360 nan 0.000 0.449 236 K N 1.684 122.036 120.400 -0.080 0.000 2.113 236 K HA -0.211 4.108 4.320 -0.001 0.000 0.208 236 K C 1.740 178.385 176.600 0.075 0.000 1.047 236 K CA 1.592 57.901 56.287 0.037 0.000 0.928 236 K CB -0.006 32.566 32.500 0.120 0.000 0.716 236 K HN -0.054 nan 8.250 nan 0.000 0.446 237 K N -0.044 120.264 120.400 -0.153 0.000 2.063 237 K HA -0.182 4.138 4.320 -0.001 0.000 0.208 237 K C 2.371 178.932 176.600 -0.065 0.000 1.048 237 K CA 1.955 58.058 56.287 -0.307 0.000 0.928 237 K CB -0.105 31.888 32.500 -0.844 0.000 0.713 237 K HN 0.327 nan 8.250 nan 0.000 0.442 238 Q N 0.198 119.945 119.800 -0.087 0.000 2.079 238 Q HA -0.080 4.260 4.340 -0.001 0.000 0.200 238 Q C 1.739 177.763 176.000 0.040 0.000 0.974 238 Q CA 1.582 57.376 55.803 -0.015 0.000 0.840 238 Q CB 0.027 28.744 28.738 -0.035 0.000 0.898 238 Q HN 0.281 nan 8.270 nan 0.000 0.430 239 S N -0.160 115.565 115.700 0.041 0.000 2.881 239 S HA 0.041 4.511 4.470 -0.001 0.000 0.228 239 S C 0.157 174.818 174.600 0.102 0.000 0.965 239 S CA -0.078 58.160 58.200 0.063 0.000 0.998 239 S CB 0.039 63.267 63.200 0.048 0.000 0.795 239 S HN -0.013 nan 8.310 nan 0.000 0.518 240 T N 5.059 119.698 114.554 0.142 0.000 2.930 240 T HA 0.405 4.754 4.350 -0.001 0.000 0.313 240 T C -2.843 171.977 174.700 0.199 0.000 1.019 240 T CA -1.376 60.835 62.100 0.186 0.000 1.004 240 T CB 1.757 70.796 68.868 0.284 0.000 0.987 240 T HN 0.169 nan 8.240 nan 0.000 0.456 241 P HA 0.190 nan 4.420 nan 0.000 0.268 241 P C 1.037 178.495 177.300 0.264 0.000 1.204 241 P CA -0.371 62.850 63.100 0.200 0.000 0.768 241 P CB 1.116 32.917 31.700 0.167 0.000 0.842 242 L N 2.590 124.011 121.223 0.329 0.000 1.990 242 L HA -0.201 4.139 4.340 -0.001 0.000 0.213 242 L C 2.734 179.891 176.870 0.479 0.000 1.072 242 L CA 1.784 56.874 54.840 0.417 0.000 0.755 242 L CB -0.681 41.620 42.059 0.403 0.000 0.889 242 L HN 0.441 nan 8.230 nan 0.000 0.432 243 R N -0.198 120.587 120.500 0.474 0.000 2.261 243 R HA -0.220 4.119 4.340 -0.001 0.000 0.236 243 R C 2.099 178.501 176.300 0.170 0.000 1.141 243 R CA 1.372 57.600 56.100 0.212 0.000 1.001 243 R CB -0.196 30.099 30.300 -0.010 0.000 0.866 243 R HN 0.522 nan 8.270 nan 0.000 0.468 244 E N 0.495 120.806 120.200 0.185 0.000 2.122 244 E HA -0.132 4.217 4.350 -0.001 0.000 0.190 244 E C 1.831 178.524 176.600 0.155 0.000 0.977 244 E CA 0.381 56.863 56.400 0.137 0.000 0.820 244 E CB 0.134 29.907 29.700 0.123 0.000 0.770 244 E HN 0.146 nan 8.360 nan 0.000 0.462 245 L N 0.311 121.658 121.223 0.208 0.000 2.131 245 L HA 0.028 4.368 4.340 -0.001 0.000 0.206 245 L C 1.750 178.771 176.870 0.252 0.000 1.087 245 L CA 1.265 56.227 54.840 0.202 0.000 0.767 245 L CB -0.053 42.156 42.059 0.250 0.000 0.917 245 L HN 0.233 nan 8.230 nan 0.000 0.441 246 C N 0.680 120.175 119.300 0.325 0.000 2.697 246 C HA 0.521 4.980 4.460 -0.001 0.000 0.267 246 C C 1.447 176.665 174.990 0.379 0.000 1.278 246 C CA -0.649 58.603 59.018 0.390 0.000 1.708 246 C CB -1.899 26.137 27.740 0.493 0.000 1.860 246 C HN 0.545 nan 8.230 nan 0.000 0.589 247 A N 0.696 123.666 122.820 0.249 0.000 2.584 247 A HA 0.390 4.709 4.320 -0.001 0.000 0.239 247 A C 1.494 179.078 177.584 0.001 0.000 1.043 247 A CA 1.293 53.400 52.037 0.117 0.000 0.756 247 A CB -0.541 18.500 19.000 0.068 0.000 0.963 247 A HN 1.545 nan 8.150 nan 0.000 0.511 248 G N 0.737 109.483 108.800 -0.090 0.000 2.176 248 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.253 248 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.253 248 G C -0.063 174.562 174.900 -0.458 0.000 0.979 248 G CA 0.586 45.489 45.100 -0.330 0.000 0.641 248 G HN 0.848 nan 8.290 nan 0.000 0.530 249 F N 0.416 120.431 119.950 0.110 0.000 2.598 249 F HA 0.651 5.178 4.527 -0.001 0.000 0.327 249 F C -1.939 174.014 175.800 0.255 0.000 1.057 249 F CA -2.620 55.481 58.000 0.167 0.000 0.957 249 F CB 0.867 39.948 39.000 0.135 0.000 1.278 249 F HN -0.213 nan 8.300 nan 0.000 0.484 250 P HA -0.124 nan 4.420 nan 0.000 0.262 250 P C 0.513 178.026 177.300 0.355 0.000 1.151 250 P CA 0.652 63.972 63.100 0.366 0.000 0.757 250 P CB 0.538 32.420 31.700 0.305 0.000 0.754 251 E N 3.073 123.403 120.200 0.217 0.000 2.153 251 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 251 E C 1.230 177.971 176.600 0.236 0.000 0.988 251 E CA 1.615 58.150 56.400 0.226 0.000 0.811 251 E CB -0.303 29.476 29.700 0.132 0.000 0.746 251 E HN 0.410 nan 8.360 nan 0.000 0.466 252 E N -0.655 119.594 120.200 0.082 0.000 2.219 252 E HA -0.172 4.177 4.350 -0.001 0.000 0.198 252 E C 1.449 178.048 176.600 -0.003 0.000 0.998 252 E CA 1.148 57.514 56.400 -0.056 0.000 0.818 252 E CB -0.304 29.253 29.700 -0.239 0.000 0.741 252 E HN 0.352 nan 8.360 nan 0.000 0.477 253 F N -1.183 118.905 119.950 0.230 0.000 2.163 253 F HA -0.082 4.445 4.527 -0.001 0.000 0.297 253 F C 2.104 178.108 175.800 0.339 0.000 1.094 253 F CA 0.858 59.033 58.000 0.291 0.000 1.290 253 F CB -0.728 38.426 39.000 0.256 0.000 1.017 253 F HN 0.080 nan 8.300 nan 0.000 0.483 254 Y N 1.296 121.850 120.300 0.423 0.000 2.145 254 Y HA -0.231 4.318 4.550 -0.001 0.000 0.286 254 Y C 2.251 178.352 175.900 0.335 0.000 1.145 254 Y CA 1.815 60.124 58.100 0.349 0.000 1.148 254 Y CB -0.499 38.117 38.460 0.261 0.000 0.981 254 Y HN -0.076 nan 8.280 nan 0.000 0.507 255 K N -1.119 119.458 120.400 0.296 0.000 2.152 255 K HA -0.256 4.063 4.320 -0.001 0.000 0.206 255 K C 1.933 178.647 176.600 0.190 0.000 1.048 255 K CA 1.763 58.171 56.287 0.202 0.000 0.933 255 K CB -0.514 32.096 32.500 0.183 0.000 0.721 255 K HN 0.449 nan 8.250 nan 0.000 0.447 256 Y N 1.060 121.409 120.300 0.082 0.000 2.130 256 Y HA -0.166 4.383 4.550 -0.001 0.000 0.287 256 Y C 2.211 178.224 175.900 0.188 0.000 1.124 256 Y CA 1.358 59.514 58.100 0.093 0.000 1.118 256 Y CB -0.079 38.462 38.460 0.136 0.000 0.994 256 Y HN -0.098 nan 8.280 nan 0.000 0.497 257 M N -0.259 119.632 119.600 0.486 0.000 2.106 257 M HA -0.305 4.174 4.480 -0.001 0.000 0.259 257 M C 2.286 178.626 176.300 0.068 0.000 1.068 257 M CA 1.908 57.382 55.300 0.290 0.000 1.100 257 M CB -1.494 31.258 32.600 0.254 0.000 1.351 257 M HN 0.491 nan 8.290 nan 0.000 0.404 258 H N -1.226 117.774 119.070 -0.117 0.000 2.293 258 H HA -0.214 4.342 4.556 -0.001 0.000 0.300 258 H C 2.047 177.350 175.328 -0.041 0.000 1.082 258 H CA 2.152 58.107 56.048 -0.155 0.000 1.308 258 H CB -0.407 29.171 29.762 -0.307 0.000 1.375 258 H HN 0.392 nan 8.280 nan 0.000 0.495 259 Y N 0.966 121.283 120.300 0.029 0.000 2.207 259 Y HA -0.229 4.320 4.550 -0.001 0.000 0.287 259 Y C 2.496 178.319 175.900 -0.129 0.000 1.156 259 Y CA 1.782 59.864 58.100 -0.029 0.000 1.182 259 Y CB -0.453 38.013 38.460 0.010 0.000 0.979 259 Y HN 0.237 nan 8.280 nan 0.000 0.521 260 A N 0.170 123.012 122.820 0.037 0.000 1.935 260 A HA -0.031 4.288 4.320 -0.001 0.000 0.214 260 A C 2.247 179.759 177.584 -0.119 0.000 1.178 260 A CA 0.840 52.848 52.037 -0.048 0.000 0.640 260 A CB -0.447 18.523 19.000 -0.049 0.000 0.825 260 A HN 0.394 nan 8.150 nan 0.000 0.447 261 R N -0.452 119.970 120.500 -0.129 0.000 2.328 261 R HA -0.038 4.302 4.340 -0.001 0.000 0.207 261 R C 0.066 176.247 176.300 -0.198 0.000 1.056 261 R CA 1.172 57.176 56.100 -0.159 0.000 1.016 261 R CB -0.168 30.019 30.300 -0.188 0.000 0.872 261 R HN 0.528 nan 8.270 nan 0.000 0.471 262 N N -0.875 117.685 118.700 -0.234 0.000 2.194 262 N HA 0.160 4.900 4.740 -0.001 0.000 0.231 262 N C -0.440 174.924 175.510 -0.243 0.000 1.247 262 N CA -0.157 52.763 53.050 -0.218 0.000 0.884 262 N CB 0.885 39.246 38.487 -0.209 0.000 1.146 262 N HN -0.045 nan 8.380 nan 0.000 0.516 263 L N 0.855 121.903 121.223 -0.292 0.000 2.479 263 L HA 0.327 4.666 4.340 -0.001 0.000 0.270 263 L C 0.657 177.410 176.870 -0.195 0.000 1.236 263 L CA -0.398 54.250 54.840 -0.320 0.000 0.823 263 L CB 0.443 42.319 42.059 -0.305 0.000 1.098 263 L HN 0.110 nan 8.230 nan 0.000 0.500 264 A N 1.453 124.176 122.820 -0.162 0.000 2.286 264 A HA 0.195 4.515 4.320 -0.001 0.000 0.286 264 A C 0.421 177.971 177.584 -0.057 0.000 1.097 264 A CA -0.392 51.597 52.037 -0.079 0.000 0.821 264 A CB 0.324 19.295 19.000 -0.049 0.000 1.076 264 A HN 0.724 nan 8.150 nan 0.000 0.490 265 F N 0.814 120.693 119.950 -0.119 0.000 2.043 265 F HA -0.224 4.303 4.527 -0.001 0.000 0.297 265 F C 1.419 177.183 175.800 -0.060 0.000 1.121 265 F CA 2.839 60.776 58.000 -0.105 0.000 1.199 265 F CB -0.212 38.688 39.000 -0.166 0.000 0.968 265 F HN 0.707 nan 8.300 nan 0.000 0.478 266 D N 0.579 121.185 120.400 0.344 0.000 2.355 266 D HA 0.159 4.798 4.640 -0.001 0.000 0.218 266 D C 0.686 177.120 176.300 0.222 0.000 1.004 266 D CA 0.677 54.905 54.000 0.379 0.000 0.880 266 D CB -0.348 40.830 40.800 0.629 0.000 0.911 266 D HN 0.343 nan 8.370 nan 0.000 0.528 267 A N 0.859 123.718 122.820 0.064 0.000 2.600 267 A HA 0.021 4.340 4.320 -0.001 0.000 0.244 267 A C 0.580 178.160 177.584 -0.006 0.000 1.016 267 A CA 0.490 52.527 52.037 0.001 0.000 0.778 267 A CB -0.091 18.855 19.000 -0.089 0.000 0.920 267 A HN 0.075 nan 8.150 nan 0.000 0.513 268 T N 6.415 120.986 114.554 0.027 0.000 2.723 268 T HA 0.412 4.761 4.350 -0.001 0.000 0.297 268 T C -2.201 172.443 174.700 -0.094 0.000 0.925 268 T CA -0.433 61.671 62.100 0.007 0.000 1.030 268 T CB 0.369 69.271 68.868 0.057 0.000 0.905 268 T HN 0.526 nan 8.240 nan 0.000 0.502 269 P HA 0.029 nan 4.420 nan 0.000 0.265 269 P C -0.093 176.949 177.300 -0.430 0.000 1.187 269 P CA -0.176 62.734 63.100 -0.317 0.000 0.766 269 P CB 0.426 31.766 31.700 -0.600 0.000 0.820 270 D N 2.520 122.835 120.400 -0.141 0.000 2.631 270 D HA 0.015 4.654 4.640 -0.001 0.000 0.227 270 D C 0.612 176.826 176.300 -0.143 0.000 1.146 270 D CA -0.234 53.697 54.000 -0.115 0.000 1.009 270 D CB -0.190 40.602 40.800 -0.014 0.000 1.057 270 D HN 0.224 nan 8.370 nan 0.000 0.509 271 Y N 0.965 121.286 120.300 0.035 0.000 2.096 271 Y HA -0.281 4.268 4.550 -0.001 0.000 0.278 271 Y C 2.084 177.980 175.900 -0.007 0.000 1.192 271 Y CA 1.238 59.351 58.100 0.022 0.000 1.143 271 Y CB -0.391 38.102 38.460 0.055 0.000 0.963 271 Y HN 0.342 nan 8.280 nan 0.000 0.505 272 D N -1.305 119.189 120.400 0.156 0.000 2.116 272 D HA -0.248 4.391 4.640 -0.001 0.000 0.193 272 D C 2.002 178.316 176.300 0.023 0.000 0.998 272 D CA 1.749 55.800 54.000 0.085 0.000 0.836 272 D CB -0.841 40.007 40.800 0.081 0.000 0.951 272 D HN 0.382 nan 8.370 nan 0.000 0.449 273 Y N 2.016 122.235 120.300 -0.135 0.000 2.036 273 Y HA -0.212 4.337 4.550 -0.001 0.000 0.273 273 Y C 2.442 178.176 175.900 -0.276 0.000 1.135 273 Y CA 1.384 59.351 58.100 -0.222 0.000 1.106 273 Y CB -0.821 37.431 38.460 -0.346 0.000 0.976 273 Y HN -0.116 nan 8.280 nan 0.000 0.483 274 L N 0.044 120.975 121.223 -0.487 0.000 2.137 274 L HA -0.279 4.061 4.340 -0.001 0.000 0.213 274 L C 2.280 178.881 176.870 -0.448 0.000 1.085 274 L CA 1.919 56.436 54.840 -0.539 0.000 0.760 274 L CB -0.676 41.234 42.059 -0.248 0.000 0.893 274 L HN 0.334 nan 8.230 nan 0.000 0.434 275 Q N -0.108 119.581 119.800 -0.186 0.000 2.444 275 Q HA 0.003 4.342 4.340 -0.001 0.000 0.206 275 Q C 1.731 177.655 176.000 -0.127 0.000 0.948 275 Q CA 0.858 56.632 55.803 -0.049 0.000 0.946 275 Q CB 0.328 29.103 28.738 0.062 0.000 1.027 275 Q HN 0.381 nan 8.270 nan 0.000 0.513 276 G N -0.941 107.695 108.800 -0.273 0.000 2.709 276 G HA2 0.003 3.962 3.960 -0.001 0.000 0.208 276 G HA3 0.003 3.962 3.960 -0.001 0.000 0.208 276 G C 1.054 175.766 174.900 -0.314 0.000 1.129 276 G CA -0.061 44.903 45.100 -0.227 0.000 0.793 276 G HN 0.310 nan 8.290 nan 0.000 0.524 277 L N -0.002 120.889 121.223 -0.554 0.000 2.083 277 L HA -0.008 4.332 4.340 -0.001 0.000 0.209 277 L C 2.491 179.097 176.870 -0.439 0.000 1.083 277 L CA 0.958 55.450 54.840 -0.581 0.000 0.752 277 L CB -0.409 41.153 42.059 -0.829 0.000 0.899 277 L HN 0.088 nan 8.230 nan 0.000 0.433 278 F N -0.574 119.205 119.950 -0.286 0.000 2.234 278 F HA -0.074 4.453 4.527 -0.001 0.000 0.296 278 F C 2.702 178.366 175.800 -0.225 0.000 1.089 278 F CA 0.762 58.573 58.000 -0.315 0.000 1.343 278 F CB -1.186 37.639 39.000 -0.292 0.000 1.040 278 F HN -0.064 nan 8.300 nan 0.000 0.498 279 S N -0.225 115.471 115.700 -0.007 0.000 2.447 279 S HA -0.175 4.294 4.470 -0.001 0.000 0.233 279 S C 1.956 176.519 174.600 -0.062 0.000 1.006 279 S CA 1.145 59.323 58.200 -0.037 0.000 0.957 279 S CB -0.177 62.997 63.200 -0.043 0.000 0.773 279 S HN 0.176 nan 8.310 nan 0.000 0.507 280 K N 1.941 122.287 120.400 -0.090 0.000 2.044 280 K HA 0.086 4.405 4.320 -0.001 0.000 0.204 280 K C 1.771 178.326 176.600 -0.074 0.000 1.049 280 K CA 0.974 57.210 56.287 -0.085 0.000 0.945 280 K CB -0.846 31.589 32.500 -0.108 0.000 0.724 280 K HN 0.140 nan 8.250 nan 0.000 0.440 281 V N 1.577 121.433 119.914 -0.096 0.000 2.439 281 V HA -0.282 3.838 4.120 -0.001 0.000 0.253 281 V C 2.231 178.293 176.094 -0.053 0.000 1.074 281 V CA 1.911 64.161 62.300 -0.084 0.000 1.076 281 V CB -0.564 31.172 31.823 -0.146 0.000 0.664 281 V HN 0.255 nan 8.190 nan 0.000 0.461 282 L N -0.737 120.451 121.223 -0.059 0.000 2.162 282 L HA -0.058 4.281 4.340 -0.001 0.000 0.205 282 L C 2.507 179.347 176.870 -0.050 0.000 1.086 282 L CA 1.193 55.998 54.840 -0.059 0.000 0.778 282 L CB -0.539 41.476 42.059 -0.073 0.000 0.928 282 L HN 0.292 nan 8.230 nan 0.000 0.446 283 E N -0.234 119.938 120.200 -0.047 0.000 2.204 283 E HA -0.166 4.183 4.350 -0.001 0.000 0.195 283 E C 2.243 178.824 176.600 -0.031 0.000 0.990 283 E CA 0.489 56.865 56.400 -0.039 0.000 0.821 283 E CB 0.096 29.774 29.700 -0.037 0.000 0.750 283 E HN 0.269 nan 8.360 nan 0.000 0.477 284 R N 0.426 120.909 120.500 -0.029 0.000 2.073 284 R HA -0.022 4.318 4.340 -0.001 0.000 0.229 284 R C 2.123 178.415 176.300 -0.014 0.000 1.120 284 R CA 0.800 56.889 56.100 -0.017 0.000 0.967 284 R CB -0.517 29.777 30.300 -0.010 0.000 0.862 284 R HN 0.250 nan 8.270 nan 0.000 0.436 285 L N 1.297 122.509 121.223 -0.018 0.000 2.650 285 L HA 0.014 4.353 4.340 -0.001 0.000 0.235 285 L C -0.190 176.664 176.870 -0.028 0.000 1.149 285 L CA 0.077 54.907 54.840 -0.017 0.000 0.887 285 L CB -0.452 41.595 42.059 -0.020 0.000 1.021 285 L HN 0.184 nan 8.230 nan 0.000 0.441 286 N N -0.784 117.898 118.700 -0.030 0.000 2.741 286 N HA -0.175 4.564 4.740 -0.001 0.000 0.251 286 N C 0.211 175.695 175.510 -0.044 0.000 1.112 286 N CA 1.407 54.437 53.050 -0.033 0.000 0.750 286 N CB -1.308 37.163 38.487 -0.027 0.000 1.119 286 N HN 0.375 nan 8.380 nan 0.000 0.561 287 T N -1.547 112.975 114.554 -0.054 0.000 2.940 287 T HA 0.727 5.076 4.350 -0.001 0.000 0.288 287 T C 0.414 175.067 174.700 -0.077 0.000 1.045 287 T CA 0.217 62.275 62.100 -0.070 0.000 1.018 287 T CB 1.262 70.079 68.868 -0.086 0.000 1.151 287 T HN 0.238 nan 8.240 nan 0.000 0.529 288 T N -0.557 113.942 114.554 -0.091 0.000 2.889 288 T HA 0.504 4.854 4.350 -0.001 0.000 0.278 288 T C 0.243 174.869 174.700 -0.124 0.000 0.995 288 T CA -0.748 61.296 62.100 -0.092 0.000 0.966 288 T CB 1.067 69.885 68.868 -0.083 0.000 1.237 288 T HN 0.579 nan 8.240 nan 0.000 0.591 289 E N 1.659 121.788 120.200 -0.119 0.000 2.368 289 E HA 0.131 4.480 4.350 -0.001 0.000 0.283 289 E C -0.674 175.815 176.600 -0.185 0.000 1.476 289 E CA -0.439 55.871 56.400 -0.151 0.000 1.786 289 E CB -0.503 29.132 29.700 -0.109 0.000 1.518 289 E HN 0.649 nan 8.360 nan 0.000 0.456 290 D N -0.258 120.012 120.400 -0.215 0.000 2.398 290 D HA 0.010 4.650 4.640 -0.001 0.000 0.247 290 D C 0.291 176.357 176.300 -0.389 0.000 1.227 290 D CA -0.337 53.524 54.000 -0.232 0.000 0.980 290 D CB 0.619 41.298 40.800 -0.202 0.000 1.106 290 D HN -0.067 nan 8.370 nan 0.000 0.493 291 E N -0.399 119.554 120.200 -0.411 0.000 2.411 291 E HA 0.076 4.426 4.350 -0.001 0.000 0.204 291 E C -0.413 175.672 176.600 -0.858 0.000 1.059 291 E CA -0.420 55.531 56.400 -0.749 0.000 1.112 291 E CB -0.643 28.866 29.700 -0.318 0.000 1.168 291 E HN 0.348 nan 8.360 nan 0.000 0.445 292 N N 1.587 119.905 118.700 -0.637 0.000 2.605 292 N HA 0.032 4.771 4.740 -0.001 0.000 0.282 292 N C -0.513 174.614 175.510 -0.639 0.000 1.206 292 N CA 0.312 53.073 53.050 -0.483 0.000 1.074 292 N CB -0.203 38.096 38.487 -0.313 0.000 1.434 292 N HN -0.006 nan 8.380 nan 0.000 0.506 293 F N 0.684 120.246 119.950 -0.646 0.000 2.382 293 F HA 0.104 4.631 4.527 -0.001 0.000 0.331 293 F C 2.028 177.361 175.800 -0.779 0.000 1.121 293 F CA -0.697 56.665 58.000 -1.063 0.000 1.183 293 F CB 0.686 38.321 39.000 -2.276 0.000 1.207 293 F HN 0.232 nan 8.300 nan 0.000 0.555 294 D N 1.252 121.428 120.400 -0.374 0.000 2.172 294 D HA -0.241 4.398 4.640 -0.001 0.000 0.196 294 D C 1.454 177.772 176.300 0.031 0.000 0.999 294 D CA 1.602 55.558 54.000 -0.074 0.000 0.856 294 D CB -0.381 40.505 40.800 0.143 0.000 0.934 294 D HN 0.736 nan 8.370 nan 0.000 0.453 295 W N 1.535 122.871 121.300 0.061 0.000 3.430 295 W HA 0.241 4.900 4.660 -0.001 0.000 0.383 295 W C -0.405 176.144 176.519 0.051 0.000 1.129 295 W CA -0.839 56.535 57.345 0.049 0.000 1.805 295 W CB -1.482 27.985 29.460 0.012 0.000 0.966 295 W HN -0.259 nan 8.180 nan 0.000 0.797 296 N N 1.955 120.661 118.700 0.010 0.000 3.114 296 N HA 0.307 5.047 4.740 -0.001 0.000 0.289 296 N C 0.159 175.687 175.510 0.030 0.000 1.519 296 N CA -0.072 52.987 53.050 0.015 0.000 1.026 296 N CB 0.348 38.782 38.487 -0.088 0.000 1.306 296 N HN 0.332 nan 8.380 nan 0.000 0.495 297 L N -3.032 118.234 121.223 0.072 0.000 1.728 297 L HA 0.219 4.559 4.340 -0.001 0.000 0.193 297 L C -0.120 176.789 176.870 0.065 0.000 1.247 297 L CA -0.135 54.736 54.840 0.052 0.000 1.304 297 L CB -0.301 41.779 42.059 0.035 0.000 2.616 297 L HN -0.051 nan 8.230 nan 0.000 0.504 298 L N 0.000 121.278 121.223 0.091 0.000 2.949 298 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 298 L CA 0.000 54.890 54.840 0.083 0.000 0.813 298 L CB 0.000 42.124 42.059 0.108 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502