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 1bml_1_D DATA FIRST_RESID 12 DATA SEQUENCE SVNNSQLVVS VAGTVEGTNQ DISLKFFEID LTSRXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXP HKLEKADLLK AIQEQLIANV HSNDDYFEVI DFASDATITD DATA SEQUENCE RNGKVYFADK DGSVTLPTQP VQEFLLSGHV RVRPYKEKPI QNQAKSVDVE DATA SEQUENCE YTVQFTPLNP DDDXXXXXXX TKLLKTLAIG DTITSQELLA QAQSILNKTH DATA SEQUENCE PGYTIYERDS SIVTHDNDIF RTILPMDQEF TYHVKNREQA XXXXXXXXXX DATA SEQUENCE XEINNTDLIS EKYYVLKKGE KPYDPFDRSH LKLFTIKYVD VNTNELLKSE DATA SEQUENCE QLLTASERNL DFRDLYDPRD KAKLLYNNLD AFGIMDYTLT GKVEDNHDDT DATA SEQUENCE NRIITVYMGK R 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.589 174.600 -0.018 0.000 1.055 12 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 12 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 13 V N 2.817 122.724 119.914 -0.011 0.000 2.703 13 V HA -0.086 4.034 4.120 0.000 0.000 0.300 13 V C 0.494 176.574 176.094 -0.022 0.000 1.063 13 V CA 0.402 62.694 62.300 -0.012 0.000 1.240 13 V CB -0.936 30.884 31.823 -0.005 0.000 0.845 13 V HN 0.723 nan 8.190 nan 0.000 0.476 14 N N 5.199 123.887 118.700 -0.021 0.000 3.117 14 N HA 0.061 4.801 4.740 0.000 0.000 0.323 14 N C 0.002 175.496 175.510 -0.027 0.000 1.245 14 N CA 0.429 53.463 53.050 -0.027 0.000 1.191 14 N CB -0.615 37.860 38.487 -0.021 0.000 1.451 14 N HN 0.909 nan 8.380 nan 0.000 0.555 15 N N -1.330 117.351 118.700 -0.032 0.000 2.504 15 N HA 0.177 4.917 4.740 0.000 0.000 0.268 15 N C -1.335 174.150 175.510 -0.041 0.000 1.184 15 N CA -0.438 52.596 53.050 -0.028 0.000 0.875 15 N CB 0.967 39.445 38.487 -0.015 0.000 1.630 15 N HN -0.109 nan 8.380 nan 0.000 0.486 16 S N 1.450 117.127 115.700 -0.039 0.000 2.510 16 S HA 0.123 4.593 4.470 0.000 0.000 0.279 16 S C -0.619 173.975 174.600 -0.011 0.000 1.284 16 S CA -0.320 57.842 58.200 -0.063 0.000 1.059 16 S CB 0.445 63.622 63.200 -0.038 0.000 0.901 16 S HN 0.458 nan 8.310 nan 0.000 0.491 17 Q N 2.452 122.226 119.800 -0.044 0.000 2.421 17 Q HA 0.657 4.997 4.340 0.000 0.000 0.280 17 Q C -1.555 174.440 176.000 -0.009 0.000 1.085 17 Q CA -1.148 54.656 55.803 0.001 0.000 0.807 17 Q CB 1.408 30.143 28.738 -0.005 0.000 1.405 17 Q HN 0.441 nan 8.270 nan 0.000 0.419 18 L N 1.943 123.175 121.223 0.015 0.000 2.265 18 L HA 0.379 4.719 4.340 0.000 0.000 0.289 18 L C -1.201 175.615 176.870 -0.091 0.000 1.033 18 L CA -0.519 54.321 54.840 -0.001 0.000 0.814 18 L CB 1.689 43.748 42.059 -0.001 0.000 1.203 18 L HN 0.594 nan 8.230 nan 0.000 0.423 19 V N 6.559 126.418 119.914 -0.092 0.000 2.387 19 V HA 0.157 4.277 4.120 0.000 0.000 0.260 19 V C 0.206 176.187 176.094 -0.187 0.000 1.054 19 V CA -0.486 61.739 62.300 -0.125 0.000 0.967 19 V CB 0.860 32.622 31.823 -0.102 0.000 1.036 19 V HN 0.517 nan 8.190 nan 0.000 0.481 20 V N 5.123 124.803 119.914 -0.391 0.000 2.322 20 V HA 0.214 4.334 4.120 0.000 0.000 0.258 20 V C 0.693 176.672 176.094 -0.191 0.000 1.074 20 V CA 0.211 62.263 62.300 -0.414 0.000 0.909 20 V CB 1.056 32.312 31.823 -0.945 0.000 1.090 20 V HN 0.880 nan 8.190 nan 0.000 0.486 21 S N 6.026 121.697 115.700 -0.048 0.000 2.528 21 S HA 0.672 5.142 4.470 0.000 0.000 0.303 21 S C -0.444 174.171 174.600 0.025 0.000 1.123 21 S CA -0.502 57.724 58.200 0.043 0.000 1.138 21 S CB 0.680 63.883 63.200 0.004 0.000 0.984 21 S HN 0.620 nan 8.310 nan 0.000 0.474 22 V N 1.576 121.526 119.914 0.060 0.000 3.145 22 V HA 1.082 5.202 4.120 0.000 0.000 0.311 22 V C -0.111 175.964 176.094 -0.032 0.000 1.238 22 V CA -0.921 61.381 62.300 0.004 0.000 1.066 22 V CB 1.055 32.912 31.823 0.056 0.000 1.144 22 V HN 1.021 nan 8.190 nan 0.000 0.465 23 A N -0.571 122.197 122.820 -0.087 0.000 2.486 23 A HA 0.925 5.245 4.320 0.000 0.000 0.300 23 A C -0.120 177.518 177.584 0.089 0.000 1.048 23 A CA -0.116 51.900 52.037 -0.035 0.000 0.696 23 A CB 1.361 20.281 19.000 -0.133 0.000 1.278 23 A HN 1.892 nan 8.150 nan 0.000 0.405 24 G N 0.144 108.976 108.800 0.054 0.000 2.451 24 G HA2 0.573 4.533 3.960 0.000 0.000 0.303 24 G HA3 0.573 4.533 3.960 0.000 0.000 0.303 24 G C -0.466 174.481 174.900 0.079 0.000 1.166 24 G CA -0.260 44.859 45.100 0.032 0.000 0.884 24 G HN 0.831 nan 8.290 nan 0.000 0.514 25 T N 0.163 114.739 114.554 0.037 0.000 2.881 25 T HA 0.439 4.789 4.350 0.000 0.000 0.291 25 T C -0.059 174.645 174.700 0.007 0.000 0.990 25 T CA -0.465 61.624 62.100 -0.019 0.000 0.976 25 T CB 1.519 70.329 68.868 -0.098 0.000 0.970 25 T HN 0.507 nan 8.240 nan 0.000 0.438 26 V N 1.474 121.404 119.914 0.026 0.000 2.498 26 V HA 0.368 4.488 4.120 0.000 0.000 0.279 26 V C 0.658 176.794 176.094 0.071 0.000 1.048 26 V CA -0.964 61.391 62.300 0.092 0.000 0.967 26 V CB 0.552 32.482 31.823 0.178 0.000 0.988 26 V HN 0.845 nan 8.190 nan 0.000 0.473 27 E N 3.443 123.688 120.200 0.076 0.000 2.585 27 E HA 0.371 4.721 4.350 0.000 0.000 0.252 27 E C 1.003 177.626 176.600 0.038 0.000 0.981 27 E CA 1.763 58.190 56.400 0.045 0.000 0.943 27 E CB -0.031 29.692 29.700 0.039 0.000 0.923 27 E HN 1.103 nan 8.360 nan 0.000 0.486 28 G N 3.340 112.154 108.800 0.022 0.000 3.692 28 G HA2 -0.306 3.654 3.960 0.000 0.000 0.265 28 G HA3 -0.306 3.654 3.960 0.000 0.000 0.265 28 G C 0.363 175.275 174.900 0.020 0.000 1.733 28 G CA -0.040 45.070 45.100 0.017 0.000 1.144 28 G HN 0.857 nan 8.290 nan 0.000 0.602 29 T N 1.913 116.486 114.554 0.032 0.000 2.751 29 T HA 0.384 4.734 4.350 0.000 0.000 0.290 29 T C 0.541 175.258 174.700 0.029 0.000 0.919 29 T CA 0.543 62.662 62.100 0.030 0.000 1.136 29 T CB -0.614 68.280 68.868 0.043 0.000 0.875 29 T HN 0.430 nan 8.240 nan 0.000 0.532 30 N N 5.300 124.005 118.700 0.008 0.000 2.744 30 N HA 0.043 4.783 4.740 0.000 0.000 0.290 30 N C -0.410 175.094 175.510 -0.010 0.000 1.206 30 N CA -0.374 52.669 53.050 -0.012 0.000 1.119 30 N CB 0.181 38.650 38.487 -0.031 0.000 1.449 30 N HN 0.486 nan 8.380 nan 0.000 0.514 31 Q N 1.368 121.173 119.800 0.008 0.000 2.312 31 Q HA 0.254 4.594 4.340 0.000 0.000 0.263 31 Q C -1.171 174.828 176.000 -0.002 0.000 0.995 31 Q CA -0.569 55.241 55.803 0.012 0.000 0.853 31 Q CB 1.408 30.169 28.738 0.038 0.000 1.300 31 Q HN 0.317 nan 8.270 nan 0.000 0.448 32 D N 2.050 122.454 120.400 0.007 0.000 2.317 32 D HA 0.241 4.881 4.640 0.000 0.000 0.252 32 D C -0.525 175.764 176.300 -0.019 0.000 1.174 32 D CA -0.181 53.834 54.000 0.025 0.000 0.866 32 D CB 0.502 41.350 40.800 0.080 0.000 1.127 32 D HN 0.251 nan 8.370 nan 0.000 0.467 33 I N 2.288 122.818 120.570 -0.067 0.000 2.312 33 I HA 0.114 4.284 4.170 0.000 0.000 0.290 33 I C 0.508 176.568 176.117 -0.096 0.000 1.008 33 I CA -0.552 60.652 61.300 -0.160 0.000 1.226 33 I CB 0.992 38.764 38.000 -0.380 0.000 1.371 33 I HN 0.123 nan 8.210 nan 0.000 0.468 34 S N 6.100 121.760 115.700 -0.067 0.000 2.562 34 S HA 0.447 4.917 4.470 0.000 0.000 0.281 34 S C -0.424 174.151 174.600 -0.043 0.000 1.333 34 S CA -0.141 58.039 58.200 -0.034 0.000 1.052 34 S CB 0.419 63.609 63.200 -0.016 0.000 0.884 34 S HN 0.391 nan 8.310 nan 0.000 0.506 35 L N 4.351 125.568 121.223 -0.009 0.000 2.408 35 L HA 0.478 4.818 4.340 0.000 0.000 0.268 35 L C -0.734 176.164 176.870 0.047 0.000 0.986 35 L CA -0.780 54.062 54.840 0.004 0.000 0.820 35 L CB 1.675 43.749 42.059 0.025 0.000 1.303 35 L HN 0.654 nan 8.230 nan 0.000 0.411 36 K N 3.823 124.232 120.400 0.016 0.000 2.322 36 K HA 0.385 4.705 4.320 0.000 0.000 0.283 36 K C -0.290 176.349 176.600 0.064 0.000 1.042 36 K CA -0.435 55.847 56.287 -0.008 0.000 0.958 36 K CB 0.267 32.688 32.500 -0.131 0.000 0.984 36 K HN 0.441 nan 8.250 nan 0.000 0.473 37 F N 1.981 121.999 119.950 0.113 0.000 2.553 37 F HA 0.353 4.880 4.527 -0.000 0.000 0.356 37 F C -0.492 175.446 175.800 0.230 0.000 1.142 37 F CA -0.871 57.206 58.000 0.127 0.000 1.322 37 F CB -0.018 38.994 39.000 0.020 0.000 1.126 37 F HN 0.543 nan 8.300 nan 0.000 0.599 38 F N 0.252 120.262 119.950 0.101 0.000 2.601 38 F HA 0.591 5.118 4.527 -0.000 0.000 0.309 38 F C -1.440 174.432 175.800 0.120 0.000 1.089 38 F CA -1.560 56.447 58.000 0.011 0.000 0.940 38 F CB 1.302 40.266 39.000 -0.059 0.000 1.273 38 F HN 0.579 nan 8.300 nan 0.000 0.450 39 E N 3.587 123.860 120.200 0.121 0.000 2.216 39 E HA 0.541 4.891 4.350 0.000 0.000 0.279 39 E C -0.828 175.808 176.600 0.060 0.000 0.997 39 E CA -0.511 55.901 56.400 0.019 0.000 0.817 39 E CB 2.724 32.468 29.700 0.074 0.000 1.096 39 E HN 0.700 nan 8.360 nan 0.000 0.393 40 I N 1.579 122.147 120.570 -0.004 0.000 2.412 40 I HA 0.160 4.330 4.170 0.000 0.000 0.296 40 I C -0.147 176.009 176.117 0.065 0.000 0.987 40 I CA -0.876 60.463 61.300 0.065 0.000 1.180 40 I CB 1.576 39.601 38.000 0.041 0.000 1.340 40 I HN 0.333 nan 8.210 nan 0.000 0.455 41 D N 6.280 126.733 120.400 0.088 0.000 2.274 41 D HA 0.321 4.961 4.640 0.000 0.000 0.239 41 D C -0.358 176.023 176.300 0.135 0.000 1.104 41 D CA -0.238 53.812 54.000 0.083 0.000 0.840 41 D CB 1.335 42.169 40.800 0.057 0.000 1.100 41 D HN 0.305 nan 8.370 nan 0.000 0.477 42 L N 3.592 124.905 121.223 0.150 0.000 2.399 42 L HA 0.215 4.555 4.340 0.000 0.000 0.257 42 L C 0.398 177.307 176.870 0.065 0.000 1.236 42 L CA -0.041 54.966 54.840 0.279 0.000 1.144 42 L CB 0.004 42.227 42.059 0.274 0.000 1.379 42 L HN 0.123 nan 8.230 nan 0.000 0.414 43 T N 0.728 115.244 114.554 -0.063 0.000 2.771 43 T HA 0.506 4.857 4.350 0.000 0.000 0.281 43 T C 0.144 174.676 174.700 -0.281 0.000 0.982 43 T CA -0.145 61.881 62.100 -0.123 0.000 0.978 43 T CB 1.544 70.377 68.868 -0.059 0.000 0.930 43 T HN 0.690 nan 8.240 nan 0.000 0.447 44 S N 0.428 116.001 115.700 -0.212 0.000 3.513 44 S HA -0.099 4.371 4.470 0.000 0.000 0.636 44 S C 0.773 175.154 174.600 -0.365 0.000 2.452 44 S CA 0.483 58.559 58.200 -0.206 0.000 2.644 44 S CB -0.856 62.257 63.200 -0.145 0.000 0.331 44 S HN 1.196 nan 8.310 nan 0.000 1.787 72 H N 1.085 120.174 119.070 0.031 0.000 2.690 72 H HA 0.664 5.220 4.556 0.000 0.000 0.368 72 H C -1.154 174.180 175.328 0.010 0.000 1.150 72 H CA -0.870 55.192 56.048 0.023 0.000 1.174 72 H CB 2.687 32.467 29.762 0.030 0.000 1.684 72 H HN 0.391 nan 8.280 nan 0.000 0.538 73 K N 4.631 125.018 120.400 -0.021 0.000 2.324 73 K HA 0.427 4.747 4.320 0.000 0.000 0.253 73 K C -1.785 174.657 176.600 -0.264 0.000 0.932 73 K CA -0.671 55.540 56.287 -0.127 0.000 0.799 73 K CB 1.284 33.781 32.500 -0.006 0.000 1.154 73 K HN 0.420 nan 8.250 nan 0.000 0.425 74 L N 2.493 123.590 121.223 -0.211 0.000 2.362 74 L HA 0.451 4.791 4.340 0.000 0.000 0.271 74 L C -0.367 176.463 176.870 -0.067 0.000 1.002 74 L CA -1.036 53.706 54.840 -0.163 0.000 0.818 74 L CB 1.840 43.795 42.059 -0.174 0.000 1.298 74 L HN 0.513 nan 8.230 nan 0.000 0.420 75 E N 1.926 122.111 120.200 -0.025 0.000 2.289 75 E HA 0.075 4.425 4.350 0.000 0.000 0.278 75 E C 0.522 177.143 176.600 0.035 0.000 1.032 75 E CA -0.144 56.261 56.400 0.009 0.000 0.854 75 E CB 1.766 31.481 29.700 0.024 0.000 1.046 75 E HN 0.498 nan 8.360 nan 0.000 0.409 76 K N 3.158 123.586 120.400 0.046 0.000 2.032 76 K HA -0.318 4.002 4.320 0.000 0.000 0.218 76 K C 1.670 178.371 176.600 0.168 0.000 1.054 76 K CA 1.941 58.294 56.287 0.109 0.000 0.941 76 K CB -0.110 32.458 32.500 0.113 0.000 0.720 76 K HN 0.525 nan 8.250 nan 0.000 0.449 77 A N 2.200 125.091 122.820 0.119 0.000 1.873 77 A HA -0.343 3.977 4.320 0.000 0.000 0.219 77 A C 1.746 179.386 177.584 0.094 0.000 1.269 77 A CA 2.692 54.788 52.037 0.098 0.000 0.671 77 A CB -1.368 17.671 19.000 0.066 0.000 0.842 77 A HN 0.648 nan 8.150 nan 0.000 0.460 78 D N 0.051 120.496 120.400 0.075 0.000 2.157 78 D HA -0.227 4.413 4.640 0.000 0.000 0.191 78 D C 1.936 178.298 176.300 0.103 0.000 1.004 78 D CA 1.704 55.747 54.000 0.071 0.000 0.854 78 D CB -0.743 40.090 40.800 0.054 0.000 0.936 78 D HN 0.536 nan 8.370 nan 0.000 0.446 79 L N 0.295 121.601 121.223 0.139 0.000 1.971 79 L HA -0.205 4.135 4.340 0.000 0.000 0.215 79 L C 2.838 179.830 176.870 0.204 0.000 1.072 79 L CA 1.009 55.974 54.840 0.208 0.000 0.758 79 L CB -0.591 41.635 42.059 0.279 0.000 0.889 79 L HN 0.048 nan 8.230 nan 0.000 0.433 80 L N -0.399 120.923 121.223 0.164 0.000 2.013 80 L HA -0.266 4.074 4.340 0.000 0.000 0.212 80 L C 2.866 179.750 176.870 0.023 0.000 1.073 80 L CA 1.309 56.158 54.840 0.015 0.000 0.753 80 L CB -0.652 41.392 42.059 -0.026 0.000 0.890 80 L HN 0.328 nan 8.230 nan 0.000 0.432 81 K N 0.545 120.970 120.400 0.042 0.000 2.020 81 K HA -0.239 4.082 4.320 0.000 0.000 0.212 81 K C 2.061 178.656 176.600 -0.008 0.000 1.050 81 K CA 1.896 58.191 56.287 0.013 0.000 0.929 81 K CB -0.237 32.276 32.500 0.021 0.000 0.714 81 K HN 0.300 nan 8.250 nan 0.000 0.443 82 A N 1.761 124.606 122.820 0.042 0.000 1.908 82 A HA -0.161 4.159 4.320 0.000 0.000 0.218 82 A C 2.250 179.769 177.584 -0.108 0.000 1.181 82 A CA 1.723 53.766 52.037 0.011 0.000 0.627 82 A CB -0.595 18.547 19.000 0.237 0.000 0.818 82 A HN 0.382 nan 8.150 nan 0.000 0.445 83 I N -0.832 119.762 120.570 0.039 0.000 2.286 83 I HA -0.264 3.906 4.170 0.000 0.000 0.248 83 I C 2.721 178.788 176.117 -0.082 0.000 1.115 83 I CA 1.774 63.077 61.300 0.004 0.000 1.392 83 I CB -0.667 37.364 38.000 0.051 0.000 1.065 83 I HN 0.393 nan 8.210 nan 0.000 0.418 84 Q N 1.756 121.513 119.800 -0.072 0.000 1.967 84 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 84 Q C 2.000 177.913 176.000 -0.146 0.000 0.985 84 Q CA 1.887 57.643 55.803 -0.079 0.000 0.839 84 Q CB -0.306 28.389 28.738 -0.073 0.000 0.906 84 Q HN 0.466 nan 8.270 nan 0.000 0.423 85 E N -0.204 119.886 120.200 -0.183 0.000 2.136 85 E HA -0.268 4.082 4.350 0.000 0.000 0.202 85 E C 1.973 178.437 176.600 -0.226 0.000 1.019 85 E CA 1.348 57.620 56.400 -0.215 0.000 0.819 85 E CB -0.144 29.429 29.700 -0.210 0.000 0.739 85 E HN 0.437 nan 8.360 nan 0.000 0.458 86 Q N 0.025 119.650 119.800 -0.290 0.000 2.297 86 Q HA -0.061 4.279 4.340 0.000 0.000 0.204 86 Q C 2.201 178.100 176.000 -0.167 0.000 0.962 86 Q CA 0.487 56.110 55.803 -0.299 0.000 0.879 86 Q CB 0.003 28.438 28.738 -0.505 0.000 0.947 86 Q HN 0.220 nan 8.270 nan 0.000 0.462 87 L N 0.049 121.204 121.223 -0.113 0.000 2.179 87 L HA -0.067 4.273 4.340 0.000 0.000 0.208 87 L C 1.805 178.686 176.870 0.019 0.000 1.096 87 L CA 0.989 55.810 54.840 -0.032 0.000 0.779 87 L CB -0.227 41.843 42.059 0.018 0.000 0.922 87 L HN 0.079 nan 8.230 nan 0.000 0.443 88 I N -0.091 120.467 120.570 -0.020 0.000 2.928 88 I HA 0.077 4.247 4.170 0.000 0.000 0.266 88 I C 1.283 177.396 176.117 -0.007 0.000 1.234 88 I CA -0.174 61.141 61.300 0.025 0.000 1.483 88 I CB -1.185 36.722 38.000 -0.155 0.000 1.097 88 I HN 0.110 nan 8.210 nan 0.000 0.455 89 A N 1.712 124.488 122.820 -0.073 0.000 2.548 89 A HA 0.033 4.353 4.320 0.000 0.000 0.247 89 A C 0.677 178.213 177.584 -0.080 0.000 1.067 89 A CA 0.117 52.099 52.037 -0.090 0.000 0.757 89 A CB -0.551 18.372 19.000 -0.128 0.000 0.996 89 A HN 0.551 nan 8.150 nan 0.000 0.504 90 N N 0.341 118.997 118.700 -0.072 0.000 2.696 90 N HA -0.136 4.604 4.740 0.000 0.000 0.256 90 N C -0.703 174.711 175.510 -0.159 0.000 1.031 90 N CA 1.046 54.044 53.050 -0.087 0.000 0.730 90 N CB -1.144 37.282 38.487 -0.101 0.000 0.894 90 N HN 0.463 nan 8.380 nan 0.000 0.544 91 V N 2.089 121.936 119.914 -0.111 0.000 2.333 91 V HA 0.134 4.254 4.120 0.000 0.000 0.274 91 V C 1.456 177.474 176.094 -0.127 0.000 1.028 91 V CA -0.555 61.634 62.300 -0.185 0.000 0.851 91 V CB 1.386 33.053 31.823 -0.259 0.000 1.000 91 V HN 0.365 nan 8.190 nan 0.000 0.456 92 H N 1.804 120.784 119.070 -0.151 0.000 2.256 92 H HA -0.004 4.552 4.556 0.000 0.000 0.301 92 H C 1.798 177.019 175.328 -0.178 0.000 1.062 92 H CA 1.586 57.553 56.048 -0.136 0.000 1.283 92 H CB 0.025 29.734 29.762 -0.088 0.000 1.379 92 H HN 0.635 nan 8.280 nan 0.000 0.493 93 S N -0.262 115.422 115.700 -0.025 0.000 2.686 93 S HA 0.068 4.538 4.470 0.000 0.000 0.270 93 S C 1.134 175.590 174.600 -0.240 0.000 1.194 93 S CA -0.269 57.872 58.200 -0.098 0.000 0.990 93 S CB 0.911 64.085 63.200 -0.044 0.000 1.029 93 S HN 0.380 nan 8.310 nan 0.000 0.560 94 N N 0.001 118.613 118.700 -0.148 0.000 2.395 94 N HA 0.065 4.805 4.740 0.000 0.000 0.175 94 N C -0.004 175.488 175.510 -0.030 0.000 1.029 94 N CA 0.908 53.895 53.050 -0.106 0.000 0.897 94 N CB 0.021 38.543 38.487 0.058 0.000 0.991 94 N HN 0.787 nan 8.380 nan 0.000 0.441 95 D N -1.052 119.320 120.400 -0.047 0.000 2.460 95 D HA 0.068 4.708 4.640 0.000 0.000 0.229 95 D C -0.155 176.100 176.300 -0.075 0.000 1.170 95 D CA 0.058 54.033 54.000 -0.042 0.000 0.827 95 D CB 0.367 41.140 40.800 -0.046 0.000 0.973 95 D HN 0.013 nan 8.370 nan 0.000 0.496 96 D N -0.544 119.805 120.400 -0.085 0.000 2.398 96 D HA -0.003 4.637 4.640 0.000 0.000 0.210 96 D C -0.367 176.020 176.300 0.144 0.000 1.094 96 D CA -0.073 53.927 54.000 -0.000 0.000 0.839 96 D CB 0.166 40.915 40.800 -0.086 0.000 0.963 96 D HN 0.239 nan 8.370 nan 0.000 0.506 97 Y N 0.190 120.548 120.300 0.097 0.000 2.335 97 Y HA 0.337 4.887 4.550 -0.000 0.000 0.331 97 Y C 0.103 176.083 175.900 0.134 0.000 1.094 97 Y CA -0.510 57.710 58.100 0.200 0.000 1.253 97 Y CB 0.152 38.744 38.460 0.221 0.000 1.203 97 Y HN -0.269 nan 8.280 nan 0.000 0.508 98 F N 1.091 121.268 119.950 0.379 0.000 2.577 98 F HA 0.425 4.952 4.527 -0.000 0.000 0.318 98 F C -0.084 175.879 175.800 0.270 0.000 1.065 98 F CA -1.069 57.075 58.000 0.242 0.000 0.929 98 F CB 1.808 40.899 39.000 0.152 0.000 1.237 98 F HN 0.314 nan 8.300 nan 0.000 0.468 99 E N 1.352 121.787 120.200 0.392 0.000 2.171 99 E HA 0.430 4.780 4.350 0.000 0.000 0.271 99 E C -1.301 175.417 176.600 0.196 0.000 0.916 99 E CA -0.779 55.793 56.400 0.287 0.000 0.774 99 E CB 2.481 32.279 29.700 0.163 0.000 1.128 99 E HN 0.226 nan 8.360 nan 0.000 0.403 100 V N 5.633 125.635 119.914 0.148 0.000 2.408 100 V HA 0.018 4.138 4.120 0.000 0.000 0.267 100 V C 1.132 177.238 176.094 0.020 0.000 1.047 100 V CA -0.094 62.235 62.300 0.047 0.000 0.937 100 V CB 0.291 32.110 31.823 -0.006 0.000 0.999 100 V HN 0.661 nan 8.190 nan 0.000 0.472 101 I N 2.980 123.550 120.570 -0.001 0.000 2.558 101 I HA 0.217 4.387 4.170 0.000 0.000 0.229 101 I C 0.824 176.920 176.117 -0.035 0.000 1.060 101 I CA 1.117 62.415 61.300 -0.002 0.000 1.396 101 I CB -0.387 37.619 38.000 0.010 0.000 1.207 101 I HN 0.728 nan 8.210 nan 0.000 0.423 102 D N -2.350 118.012 120.400 -0.063 0.000 2.825 102 D HA 0.379 5.019 4.640 0.000 0.000 0.327 102 D C -1.251 174.963 176.300 -0.143 0.000 1.277 102 D CA -0.572 53.385 54.000 -0.071 0.000 0.950 102 D CB 1.175 42.005 40.800 0.049 0.000 1.438 102 D HN -0.174 nan 8.370 nan 0.000 0.526 103 F N 0.979 120.956 119.950 0.045 0.000 2.384 103 F HA 0.602 5.129 4.527 -0.000 0.000 0.338 103 F C 1.147 176.976 175.800 0.049 0.000 1.103 103 F CA -0.355 57.673 58.000 0.048 0.000 1.157 103 F CB 1.183 40.202 39.000 0.033 0.000 1.167 103 F HN 0.333 nan 8.300 nan 0.000 0.529 104 A N 1.027 123.990 122.820 0.239 0.000 2.292 104 A HA 0.321 4.641 4.320 0.000 0.000 0.265 104 A C 0.763 178.442 177.584 0.158 0.000 1.133 104 A CA 0.018 52.152 52.037 0.162 0.000 0.807 104 A CB -0.276 18.819 19.000 0.158 0.000 1.102 104 A HN 0.822 nan 8.150 nan 0.000 0.502 105 S N -1.126 114.637 115.700 0.104 0.000 2.859 105 S HA 0.110 4.580 4.470 0.000 0.000 0.245 105 S C 0.071 174.717 174.600 0.076 0.000 1.008 105 S CA 0.698 58.945 58.200 0.078 0.000 1.089 105 S CB -0.152 63.082 63.200 0.057 0.000 0.798 105 S HN 0.680 nan 8.310 nan 0.000 0.477 106 D N 1.690 122.157 120.400 0.111 0.000 2.597 106 D HA 0.380 5.020 4.640 0.000 0.000 0.261 106 D C 1.011 177.352 176.300 0.068 0.000 1.023 106 D CA 0.394 54.462 54.000 0.114 0.000 0.927 106 D CB 0.037 40.966 40.800 0.215 0.000 1.168 106 D HN 0.528 nan 8.370 nan 0.000 0.491 107 A N -0.032 122.849 122.820 0.101 0.000 2.609 107 A HA 0.362 4.682 4.320 0.000 0.000 0.232 107 A C 0.341 177.858 177.584 -0.111 0.000 1.041 107 A CA 1.030 53.081 52.037 0.023 0.000 0.753 107 A CB 0.003 18.988 19.000 -0.025 0.000 0.966 107 A HN 0.175 nan 8.150 nan 0.000 0.510 108 T N 1.999 116.463 114.554 -0.150 0.000 3.802 108 T HA 0.363 4.713 4.350 0.000 0.000 0.397 108 T C -0.963 173.636 174.700 -0.169 0.000 1.404 108 T CA -0.502 61.481 62.100 -0.195 0.000 1.151 108 T CB 0.094 68.872 68.868 -0.150 0.000 1.329 108 T HN 0.562 nan 8.240 nan 0.000 0.474 109 I N 4.833 125.279 120.570 -0.206 0.000 2.331 109 I HA 0.489 4.659 4.170 0.000 0.000 0.292 109 I C 0.453 176.528 176.117 -0.071 0.000 0.998 109 I CA -0.302 60.902 61.300 -0.160 0.000 1.267 109 I CB 1.664 39.529 38.000 -0.224 0.000 1.386 109 I HN 0.668 nan 8.210 nan 0.000 0.476 110 T N 1.444 115.987 114.554 -0.018 0.000 2.906 110 T HA 0.492 4.842 4.350 0.000 0.000 0.295 110 T C -0.769 174.044 174.700 0.188 0.000 1.061 110 T CA -1.071 61.090 62.100 0.101 0.000 1.000 110 T CB 2.048 70.953 68.868 0.063 0.000 1.103 110 T HN 0.534 nan 8.240 nan 0.000 0.486 111 D N -0.136 120.461 120.400 0.327 0.000 2.478 111 D HA 0.296 4.936 4.640 0.000 0.000 0.263 111 D C 1.364 177.775 176.300 0.186 0.000 1.153 111 D CA -1.192 53.062 54.000 0.424 0.000 1.038 111 D CB 0.750 41.927 40.800 0.628 0.000 1.120 111 D HN 0.449 nan 8.370 nan 0.000 0.564 112 R N -0.372 120.179 120.500 0.085 0.000 2.133 112 R HA -0.173 4.167 4.340 0.000 0.000 0.247 112 R C 0.320 176.647 176.300 0.046 0.000 1.151 112 R CA 1.373 57.487 56.100 0.024 0.000 0.971 112 R CB -0.328 29.960 30.300 -0.019 0.000 0.866 112 R HN 0.494 nan 8.270 nan 0.000 0.447 113 N N -0.877 117.872 118.700 0.082 0.000 2.268 113 N HA 0.051 4.791 4.740 0.000 0.000 0.204 113 N C 0.647 176.198 175.510 0.069 0.000 1.124 113 N CA 0.877 53.966 53.050 0.066 0.000 0.838 113 N CB 1.238 39.764 38.487 0.064 0.000 0.994 113 N HN 0.477 nan 8.380 nan 0.000 0.489 114 G N 1.589 110.442 108.800 0.087 0.000 2.157 114 G HA2 -0.296 3.664 3.960 0.000 0.000 0.239 114 G HA3 -0.296 3.664 3.960 0.000 0.000 0.239 114 G C 0.112 175.063 174.900 0.086 0.000 0.982 114 G CA 0.068 45.211 45.100 0.072 0.000 0.650 114 G HN 0.427 nan 8.290 nan 0.000 0.527 115 K N 1.080 121.560 120.400 0.133 0.000 2.349 115 K HA 0.532 4.852 4.320 0.000 0.000 0.288 115 K C 0.536 177.201 176.600 0.109 0.000 1.058 115 K CA -0.515 55.822 56.287 0.084 0.000 0.953 115 K CB 0.807 33.344 32.500 0.062 0.000 0.997 115 K HN 0.056 nan 8.250 nan 0.000 0.477 116 V N 5.542 125.459 119.914 0.005 0.000 2.649 116 V HA 0.171 4.291 4.120 0.000 0.000 0.292 116 V C -0.587 175.379 176.094 -0.213 0.000 1.055 116 V CA -0.411 61.841 62.300 -0.080 0.000 1.023 116 V CB 0.297 31.965 31.823 -0.259 0.000 0.992 116 V HN 0.608 nan 8.190 nan 0.000 0.480 117 Y N 3.620 123.715 120.300 -0.342 0.000 2.387 117 Y HA 0.705 5.255 4.550 0.000 0.000 0.336 117 Y C -0.218 175.460 175.900 -0.370 0.000 1.067 117 Y CA -1.091 56.895 58.100 -0.192 0.000 1.114 117 Y CB 1.335 39.644 38.460 -0.252 0.000 1.208 117 Y HN 0.453 nan 8.280 nan 0.000 0.458 118 F N 0.517 120.445 119.950 -0.036 0.000 2.575 118 F HA 0.777 5.304 4.527 -0.000 0.000 0.330 118 F C 0.109 175.876 175.800 -0.055 0.000 1.056 118 F CA -1.686 56.280 58.000 -0.056 0.000 0.964 118 F CB 1.117 40.076 39.000 -0.068 0.000 1.258 118 F HN 0.482 nan 8.300 nan 0.000 0.484 119 A N 1.568 124.461 122.820 0.122 0.000 2.289 119 A HA 0.430 4.750 4.320 0.000 0.000 0.298 119 A C 0.110 177.733 177.584 0.065 0.000 1.208 119 A CA -0.654 51.410 52.037 0.046 0.000 0.845 119 A CB -0.118 18.877 19.000 -0.008 0.000 1.125 119 A HN 0.797 nan 8.150 nan 0.000 0.517 120 D N 2.625 123.048 120.400 0.040 0.000 2.252 120 D HA 0.121 4.761 4.640 0.000 0.000 0.289 120 D C 0.239 176.551 176.300 0.022 0.000 1.161 120 D CA -0.307 53.708 54.000 0.026 0.000 1.060 120 D CB 0.246 41.056 40.800 0.016 0.000 1.143 120 D HN 0.325 nan 8.370 nan 0.000 0.519 121 K N -0.215 120.194 120.400 0.015 0.000 2.262 121 K HA 0.001 4.321 4.320 0.000 0.000 0.200 121 K C 1.161 177.773 176.600 0.019 0.000 1.049 121 K CA 0.614 56.910 56.287 0.016 0.000 0.979 121 K CB -0.210 32.296 32.500 0.011 0.000 0.773 121 K HN 0.355 nan 8.250 nan 0.000 0.474 122 D N 0.340 120.751 120.400 0.018 0.000 2.352 122 D HA 0.032 4.672 4.640 0.000 0.000 0.232 122 D C 1.141 177.455 176.300 0.022 0.000 1.055 122 D CA 0.633 54.645 54.000 0.019 0.000 0.891 122 D CB -0.043 40.767 40.800 0.016 0.000 0.897 122 D HN 0.313 nan 8.370 nan 0.000 0.529 123 G N 1.054 109.868 108.800 0.023 0.000 2.205 123 G HA2 -0.347 3.613 3.960 0.000 0.000 0.269 123 G HA3 -0.347 3.613 3.960 0.000 0.000 0.269 123 G C 0.688 175.595 174.900 0.011 0.000 0.977 123 G CA 1.011 46.126 45.100 0.025 0.000 0.652 123 G HN 0.547 nan 8.290 nan 0.000 0.539 124 S N -1.379 114.325 115.700 0.007 0.000 2.634 124 S HA 0.731 5.201 4.470 0.000 0.000 0.261 124 S C 0.026 174.614 174.600 -0.019 0.000 1.271 124 S CA -0.111 58.084 58.200 -0.008 0.000 0.985 124 S CB 2.544 65.742 63.200 -0.004 0.000 0.968 124 S HN 1.009 nan 8.310 nan 0.000 0.568 125 V N 0.527 120.415 119.914 -0.043 0.000 2.789 125 V HA 0.553 4.673 4.120 0.000 0.000 0.311 125 V C -0.491 175.571 176.094 -0.054 0.000 1.073 125 V CA -0.633 61.639 62.300 -0.048 0.000 0.921 125 V CB 2.347 34.112 31.823 -0.098 0.000 1.009 125 V HN 1.064 nan 8.190 nan 0.000 0.426 126 T N 5.781 120.327 114.554 -0.013 0.000 2.833 126 T HA 0.647 4.997 4.350 0.000 0.000 0.297 126 T C -0.605 174.098 174.700 0.006 0.000 1.015 126 T CA -0.197 61.903 62.100 -0.000 0.000 0.963 126 T CB 0.501 69.388 68.868 0.032 0.000 0.955 126 T HN 0.331 nan 8.240 nan 0.000 0.449 127 L N 5.619 126.800 121.223 -0.069 0.000 2.329 127 L HA 0.484 4.824 4.340 0.000 0.000 0.279 127 L C -2.066 174.811 176.870 0.012 0.000 1.014 127 L CA -2.631 52.098 54.840 -0.184 0.000 0.814 127 L CB 1.879 43.659 42.059 -0.466 0.000 1.257 127 L HN 0.314 nan 8.230 nan 0.000 0.424 128 P HA -0.004 nan 4.420 nan 0.000 0.271 128 P C 0.499 177.948 177.300 0.247 0.000 1.380 128 P CA -0.015 63.189 63.100 0.175 0.000 0.992 128 P CB 0.987 32.817 31.700 0.218 0.000 1.230 129 T N 1.693 116.360 114.554 0.187 0.000 2.951 129 T HA -0.149 4.201 4.350 0.000 0.000 0.268 129 T C 1.613 176.370 174.700 0.096 0.000 1.073 129 T CA 1.498 63.696 62.100 0.164 0.000 1.134 129 T CB -0.156 68.786 68.868 0.124 0.000 0.884 129 T HN 0.081 nan 8.240 nan 0.000 0.479 130 Q N 1.231 121.081 119.800 0.084 0.000 1.994 130 Q HA 0.099 4.439 4.340 0.000 0.000 0.198 130 Q C -0.552 175.469 176.000 0.036 0.000 0.976 130 Q CA 1.489 57.322 55.803 0.050 0.000 0.828 130 Q CB -1.424 27.340 28.738 0.044 0.000 0.894 130 Q HN 0.382 nan 8.270 nan 0.000 0.432 131 P HA -0.134 nan 4.420 nan 0.000 0.219 131 P C -0.413 176.883 177.300 -0.007 0.000 1.147 131 P CA 0.882 64.002 63.100 0.032 0.000 0.821 131 P CB -0.064 31.674 31.700 0.064 0.000 0.771 132 V N -0.173 119.724 119.914 -0.028 0.000 3.814 132 V HA -0.217 3.903 4.120 0.000 0.000 0.480 132 V C 0.198 176.208 176.094 -0.140 0.000 0.682 132 V CA 1.363 63.614 62.300 -0.081 0.000 1.959 132 V CB -1.647 30.144 31.823 -0.053 0.000 2.372 132 V HN 0.622 nan 8.190 nan 0.000 0.501 133 Q N 2.969 122.613 119.800 -0.259 0.000 2.813 133 Q HA 0.677 5.017 4.340 0.000 0.000 0.338 133 Q C -0.934 174.783 176.000 -0.471 0.000 0.785 133 Q CA -0.668 54.944 55.803 -0.319 0.000 0.834 133 Q CB 2.439 30.973 28.738 -0.339 0.000 1.329 133 Q HN 0.842 nan 8.270 nan 0.000 0.511 134 E N 0.511 120.436 120.200 -0.458 0.000 2.212 134 E HA 0.652 5.002 4.350 0.000 0.000 0.268 134 E C -1.450 174.829 176.600 -0.535 0.000 0.902 134 E CA -0.722 55.416 56.400 -0.437 0.000 0.779 134 E CB 1.347 30.913 29.700 -0.223 0.000 1.172 134 E HN 0.307 nan 8.360 nan 0.000 0.409 135 F N 1.655 121.526 119.950 -0.131 0.000 2.403 135 F HA 0.410 4.937 4.527 0.000 0.000 0.326 135 F C -0.239 175.469 175.800 -0.153 0.000 1.081 135 F CA -1.301 56.595 58.000 -0.174 0.000 1.041 135 F CB 1.387 40.235 39.000 -0.253 0.000 1.234 135 F HN 0.404 nan 8.300 nan 0.000 0.503 136 L N 4.138 125.405 121.223 0.073 0.000 2.345 136 L HA 0.468 4.808 4.340 0.000 0.000 0.274 136 L C -1.268 175.574 176.870 -0.046 0.000 0.999 136 L CA -0.792 54.037 54.840 -0.018 0.000 0.849 136 L CB 0.871 42.911 42.059 -0.032 0.000 1.220 136 L HN 0.449 nan 8.230 nan 0.000 0.422 137 L N 5.183 126.365 121.223 -0.069 0.000 2.375 137 L HA 0.464 4.804 4.340 0.000 0.000 0.276 137 L C 0.360 177.203 176.870 -0.044 0.000 1.162 137 L CA 0.381 55.177 54.840 -0.073 0.000 0.991 137 L CB -0.451 41.563 42.059 -0.075 0.000 1.315 137 L HN 0.822 nan 8.230 nan 0.000 0.431 138 S N 3.144 118.816 115.700 -0.046 0.000 2.719 138 S HA 0.997 5.467 4.470 0.000 0.000 0.285 138 S C 0.333 174.922 174.600 -0.019 0.000 1.137 138 S CA 0.153 58.330 58.200 -0.039 0.000 1.012 138 S CB 1.442 64.612 63.200 -0.049 0.000 1.134 138 S HN 1.637 nan 8.310 nan 0.000 0.544 139 G N -0.051 108.718 108.800 -0.051 0.000 2.549 139 G HA2 0.081 4.041 3.960 0.000 0.000 0.404 139 G HA3 0.081 4.041 3.960 0.000 0.000 0.404 139 G C -1.100 173.739 174.900 -0.102 0.000 1.292 139 G CA -0.438 44.647 45.100 -0.024 0.000 0.935 139 G HN 1.103 nan 8.290 nan 0.000 0.512 140 H N -2.048 117.078 119.070 0.093 0.000 2.676 140 H HA 0.756 5.312 4.556 0.000 0.000 0.352 140 H C -0.032 175.342 175.328 0.076 0.000 1.193 140 H CA -0.357 55.733 56.048 0.069 0.000 1.243 140 H CB 2.016 31.803 29.762 0.042 0.000 1.751 140 H HN 0.501 nan 8.280 nan 0.000 0.567 141 V N 1.371 121.382 119.914 0.161 0.000 2.709 141 V HA 0.346 4.466 4.120 0.000 0.000 0.308 141 V C -0.199 175.903 176.094 0.015 0.000 1.062 141 V CA -0.964 61.332 62.300 -0.007 0.000 0.901 141 V CB 1.839 33.595 31.823 -0.111 0.000 1.003 141 V HN 0.630 nan 8.190 nan 0.000 0.425 142 R N 2.352 122.844 120.500 -0.014 0.000 2.316 142 R HA 0.592 4.932 4.340 0.000 0.000 0.314 142 R C -0.531 175.778 176.300 0.015 0.000 1.069 142 R CA -0.043 56.063 56.100 0.009 0.000 0.959 142 R CB 1.016 31.323 30.300 0.012 0.000 0.987 142 R HN 0.697 nan 8.270 nan 0.000 0.446 143 V N 0.928 120.872 119.914 0.049 0.000 3.040 143 V HA 0.773 4.894 4.120 0.000 0.000 0.312 143 V C -0.835 175.367 176.094 0.180 0.000 1.115 143 V CA -1.294 61.072 62.300 0.110 0.000 0.998 143 V CB 2.241 34.122 31.823 0.097 0.000 1.042 143 V HN 0.897 nan 8.190 nan 0.000 0.433 144 R N 0.531 121.178 120.500 0.246 0.000 2.604 144 R HA 0.649 4.989 4.340 0.000 0.000 0.270 144 R C -3.370 173.013 176.300 0.139 0.000 1.052 144 R CA -1.788 54.427 56.100 0.192 0.000 0.902 144 R CB 1.784 32.123 30.300 0.065 0.000 1.233 144 R HN 0.466 nan 8.270 nan 0.000 0.455 145 P HA -0.164 nan 4.420 nan 0.000 0.261 145 P C -1.039 176.159 177.300 -0.170 0.000 1.173 145 P CA 0.182 63.058 63.100 -0.373 0.000 0.760 145 P CB 0.066 31.533 31.700 -0.389 0.000 0.783 146 Y N 4.918 125.076 120.300 -0.236 0.000 2.815 146 Y HA -0.041 4.510 4.550 0.000 0.000 0.346 146 Y C 0.432 176.162 175.900 -0.284 0.000 1.267 146 Y CA 0.366 58.267 58.100 -0.332 0.000 1.604 146 Y CB -0.285 37.874 38.460 -0.502 0.000 1.218 146 Y HN 0.259 nan 8.280 nan 0.000 0.527 147 K N 6.148 126.027 120.400 -0.868 0.000 2.675 147 K HA 0.218 4.538 4.320 0.000 0.000 0.224 147 K C -0.755 175.406 176.600 -0.732 0.000 1.003 147 K CA -0.837 55.025 56.287 -0.709 0.000 1.034 147 K CB 0.950 33.236 32.500 -0.356 0.000 1.218 147 K HN 0.510 nan 8.250 nan 0.000 0.507 148 E N 1.855 121.481 120.200 -0.957 0.000 2.467 148 E HA 0.021 4.371 4.350 0.000 0.000 0.264 148 E C -0.362 176.063 176.600 -0.292 0.000 1.020 148 E CA 0.065 56.141 56.400 -0.541 0.000 0.945 148 E CB 0.249 29.740 29.700 -0.349 0.000 0.942 148 E HN 0.528 nan 8.360 nan 0.000 0.449 149 K N 2.726 123.013 120.400 -0.189 0.000 2.209 149 K HA 0.419 4.739 4.320 0.000 0.000 0.238 149 K C -2.095 174.448 176.600 -0.096 0.000 1.028 149 K CA -1.063 55.149 56.287 -0.126 0.000 0.935 149 K CB -0.879 31.567 32.500 -0.091 0.000 1.162 149 K HN 0.726 nan 8.250 nan 0.000 0.485 150 P HA 0.259 nan 4.420 nan 0.000 0.275 150 P C -0.720 176.555 177.300 -0.041 0.000 1.228 150 P CA -0.478 62.588 63.100 -0.057 0.000 0.786 150 P CB 0.415 32.086 31.700 -0.049 0.000 0.927 151 I N 3.453 124.003 120.570 -0.034 0.000 2.294 151 I HA 0.014 4.184 4.170 0.000 0.000 0.295 151 I C 1.679 177.787 176.117 -0.016 0.000 1.098 151 I CA 0.108 61.395 61.300 -0.021 0.000 1.277 151 I CB 0.627 38.618 38.000 -0.016 0.000 1.434 151 I HN 0.434 nan 8.210 nan 0.000 0.498 152 Q N 5.772 125.564 119.800 -0.014 0.000 1.948 152 Q HA -0.167 4.173 4.340 0.000 0.000 0.205 152 Q C 1.031 177.028 176.000 -0.006 0.000 0.992 152 Q CA 1.660 57.456 55.803 -0.011 0.000 0.849 152 Q CB -0.140 28.593 28.738 -0.008 0.000 0.918 152 Q HN 0.664 nan 8.270 nan 0.000 0.421 153 N N 1.358 120.057 118.700 -0.002 0.000 2.605 153 N HA -0.018 4.722 4.740 0.000 0.000 0.258 153 N C -0.695 174.816 175.510 0.003 0.000 1.156 153 N CA -0.155 52.896 53.050 0.001 0.000 1.008 153 N CB 0.267 38.757 38.487 0.004 0.000 1.354 153 N HN 0.066 nan 8.380 nan 0.000 0.509 154 Q N 1.790 121.591 119.800 0.001 0.000 2.414 154 Q HA 0.121 4.461 4.340 0.000 0.000 0.288 154 Q C -0.669 175.336 176.000 0.008 0.000 1.086 154 Q CA 0.281 56.086 55.803 0.002 0.000 0.943 154 Q CB 0.802 29.540 28.738 -0.001 0.000 1.282 154 Q HN 0.655 nan 8.270 nan 0.000 0.438 155 A N 3.222 126.050 122.820 0.013 0.000 2.293 155 A HA 0.403 4.723 4.320 0.000 0.000 0.302 155 A C 0.193 177.789 177.584 0.019 0.000 1.119 155 A CA -0.519 51.529 52.037 0.019 0.000 0.823 155 A CB 0.766 19.784 19.000 0.029 0.000 1.097 155 A HN 0.842 nan 8.150 nan 0.000 0.491 156 K N 0.694 121.107 120.400 0.020 0.000 1.984 156 K HA 0.061 4.381 4.320 0.000 0.000 0.219 156 K C 1.001 177.616 176.600 0.024 0.000 1.033 156 K CA 1.705 58.003 56.287 0.019 0.000 0.983 156 K CB -0.242 32.270 32.500 0.018 0.000 0.762 156 K HN 0.691 nan 8.250 nan 0.000 0.445 157 S N -0.598 115.119 115.700 0.029 0.000 2.600 157 S HA 0.524 4.995 4.470 0.000 0.000 0.300 157 S C -1.238 173.390 174.600 0.046 0.000 1.087 157 S CA -0.985 57.236 58.200 0.035 0.000 0.965 157 S CB 1.608 64.827 63.200 0.032 0.000 1.089 157 S HN -0.028 nan 8.310 nan 0.000 0.496 158 V N 3.739 123.688 119.914 0.058 0.000 2.326 158 V HA 0.363 4.483 4.120 0.000 0.000 0.281 158 V C -1.071 175.069 176.094 0.076 0.000 1.015 158 V CA -0.981 61.365 62.300 0.076 0.000 0.823 158 V CB 1.150 33.037 31.823 0.107 0.000 1.009 158 V HN 0.873 nan 8.190 nan 0.000 0.436 159 D N 4.068 124.506 120.400 0.064 0.000 2.363 159 D HA 0.143 4.783 4.640 0.000 0.000 0.263 159 D C 0.210 176.552 176.300 0.071 0.000 1.258 159 D CA 0.133 54.169 54.000 0.059 0.000 0.907 159 D CB 1.378 42.205 40.800 0.045 0.000 1.107 159 D HN 0.276 nan 8.370 nan 0.000 0.495 160 V N 2.710 122.675 119.914 0.084 0.000 2.508 160 V HA 0.064 4.184 4.120 0.000 0.000 0.281 160 V C 0.813 176.960 176.094 0.088 0.000 1.041 160 V CA -0.095 62.265 62.300 0.101 0.000 1.016 160 V CB 0.645 32.545 31.823 0.129 0.000 0.984 160 V HN 0.393 nan 8.190 nan 0.000 0.478 161 E N 2.846 123.090 120.200 0.073 0.000 2.232 161 E HA 0.648 4.998 4.350 0.000 0.000 0.264 161 E C -1.542 175.130 176.600 0.120 0.000 0.973 161 E CA -0.614 55.831 56.400 0.074 0.000 0.849 161 E CB 1.900 31.615 29.700 0.025 0.000 1.198 161 E HN 0.601 nan 8.360 nan 0.000 0.407 162 Y N 0.503 120.792 120.300 -0.019 0.000 2.482 162 Y HA 0.445 4.995 4.550 0.000 0.000 0.334 162 Y C -1.543 174.338 175.900 -0.032 0.000 1.091 162 Y CA -0.528 57.556 58.100 -0.025 0.000 1.027 162 Y CB 2.155 40.616 38.460 0.000 0.000 1.306 162 Y HN 0.413 nan 8.280 nan 0.000 0.446 163 T N 6.348 120.713 114.554 -0.316 0.000 3.170 163 T HA 0.530 4.880 4.350 0.000 0.000 0.315 163 T C -2.108 172.361 174.700 -0.384 0.000 0.967 163 T CA -0.402 61.603 62.100 -0.159 0.000 1.024 163 T CB 0.382 69.177 68.868 -0.123 0.000 1.018 163 T HN 0.619 nan 8.240 nan 0.000 0.449 164 V N 4.495 124.295 119.914 -0.190 0.000 2.966 164 V HA 0.714 4.834 4.120 0.000 0.000 0.317 164 V C -0.470 175.377 176.094 -0.413 0.000 1.070 164 V CA -0.386 61.728 62.300 -0.308 0.000 1.008 164 V CB 1.985 33.775 31.823 -0.056 0.000 1.070 164 V HN 0.880 nan 8.190 nan 0.000 0.457 165 Q N 1.519 120.980 119.800 -0.565 0.000 2.433 165 Q HA 0.539 4.879 4.340 0.000 0.000 0.279 165 Q C -2.052 173.540 176.000 -0.679 0.000 1.105 165 Q CA -0.430 55.086 55.803 -0.480 0.000 0.815 165 Q CB 2.591 31.161 28.738 -0.280 0.000 1.403 165 Q HN 0.630 nan 8.270 nan 0.000 0.435 166 F N -0.448 119.506 119.950 0.006 0.000 2.588 166 F HA 0.493 5.020 4.527 0.000 0.000 0.310 166 F C -0.000 175.771 175.800 -0.048 0.000 1.082 166 F CA -0.492 57.510 58.000 0.003 0.000 0.929 166 F CB 2.536 41.553 39.000 0.030 0.000 1.254 166 F HN 0.188 nan 8.300 nan 0.000 0.455 167 T N 3.321 117.974 114.554 0.166 0.000 2.971 167 T HA 0.457 4.807 4.350 0.000 0.000 0.304 167 T C -2.951 171.855 174.700 0.176 0.000 1.038 167 T CA -1.652 60.509 62.100 0.102 0.000 1.007 167 T CB 2.164 71.050 68.868 0.030 0.000 1.055 167 T HN 0.084 nan 8.240 nan 0.000 0.451 168 P HA 0.231 nan 4.420 nan 0.000 0.276 168 P C 1.019 178.392 177.300 0.121 0.000 1.243 168 P CA -0.371 62.774 63.100 0.075 0.000 0.768 168 P CB 0.533 32.238 31.700 0.009 0.000 0.856 169 L N 1.857 123.145 121.223 0.107 0.000 2.349 169 L HA -0.126 4.214 4.340 0.000 0.000 0.220 169 L C 1.001 177.844 176.870 -0.044 0.000 1.130 169 L CA 1.601 56.428 54.840 -0.022 0.000 0.791 169 L CB -0.280 41.694 42.059 -0.142 0.000 0.918 169 L HN 0.630 nan 8.230 nan 0.000 0.444 170 N N -1.910 116.795 118.700 0.008 0.000 3.517 170 N HA 0.250 4.990 4.740 0.000 0.000 0.329 170 N C -2.899 172.630 175.510 0.031 0.000 1.569 170 N CA -1.054 52.017 53.050 0.035 0.000 0.852 170 N CB -0.193 38.359 38.487 0.109 0.000 1.955 170 N HN -0.319 nan 8.380 nan 0.000 0.555 171 P HA 0.197 nan 4.420 nan 0.000 0.260 171 P C -0.715 176.608 177.300 0.039 0.000 1.185 171 P CA 1.145 64.270 63.100 0.042 0.000 0.763 171 P CB 0.046 31.795 31.700 0.081 0.000 0.776 172 D N 1.147 121.562 120.400 0.025 0.000 2.896 172 D HA 0.152 4.792 4.640 0.000 0.000 0.326 172 D C -2.151 174.158 176.300 0.016 0.000 1.348 172 D CA -0.410 53.612 54.000 0.038 0.000 0.746 172 D CB 0.359 41.205 40.800 0.078 0.000 1.307 172 D HN 0.231 nan 8.370 nan 0.000 0.447 173 D N 0.876 121.287 120.400 0.019 0.000 2.696 173 D HA 0.476 5.116 4.640 0.000 0.000 0.251 173 D C -1.016 175.236 176.300 -0.079 0.000 1.188 173 D CA 0.075 54.067 54.000 -0.014 0.000 0.876 173 D CB 0.980 41.783 40.800 0.007 0.000 1.334 173 D HN 0.430 nan 8.370 nan 0.000 0.540 183 K N 3.740 124.205 120.400 0.108 0.000 2.128 183 K HA 0.809 5.129 4.320 0.000 0.000 0.254 183 K C -1.215 175.433 176.600 0.079 0.000 0.872 183 K CA -0.938 55.393 56.287 0.074 0.000 0.733 183 K CB 0.303 32.836 32.500 0.054 0.000 1.521 183 K HN 0.508 nan 8.250 nan 0.000 0.406 184 L N 0.151 121.406 121.223 0.054 0.000 2.299 184 L HA 0.764 5.105 4.340 0.000 0.000 0.268 184 L C -0.426 176.468 176.870 0.040 0.000 1.012 184 L CA -0.991 53.879 54.840 0.051 0.000 0.816 184 L CB 1.240 43.320 42.059 0.036 0.000 1.355 184 L HN 0.774 nan 8.230 nan 0.000 0.457 185 L N -2.592 118.655 121.223 0.041 0.000 2.697 185 L HA 0.247 4.587 4.340 0.000 0.000 0.311 185 L C -1.029 175.864 176.870 0.038 0.000 0.742 185 L CA -1.227 53.631 54.840 0.029 0.000 1.131 185 L CB 0.176 42.246 42.059 0.018 0.000 1.701 185 L HN 0.194 nan 8.230 nan 0.000 0.339 186 K N 1.112 121.534 120.400 0.038 0.000 2.362 186 K HA 0.019 4.339 4.320 0.000 0.000 0.261 186 K C -0.380 176.252 176.600 0.055 0.000 1.195 186 K CA 0.797 57.110 56.287 0.044 0.000 1.233 186 K CB -0.506 32.024 32.500 0.050 0.000 0.795 186 K HN 0.517 nan 8.250 nan 0.000 0.498 187 T N 4.980 119.561 114.554 0.045 0.000 3.285 187 T HA 0.160 4.510 4.350 0.000 0.000 0.232 187 T C 0.927 175.654 174.700 0.046 0.000 0.973 187 T CA -0.348 61.781 62.100 0.047 0.000 1.023 187 T CB -0.354 68.537 68.868 0.037 0.000 1.158 187 T HN 0.327 nan 8.240 nan 0.000 0.590 188 L N -0.007 121.248 121.223 0.053 0.000 2.309 188 L HA 0.283 4.623 4.340 0.000 0.000 0.225 188 L C 1.598 178.494 176.870 0.044 0.000 1.209 188 L CA -0.455 54.413 54.840 0.046 0.000 0.822 188 L CB -0.258 41.832 42.059 0.051 0.000 1.148 188 L HN 0.320 nan 8.230 nan 0.000 0.591 189 A N -0.315 122.525 122.820 0.035 0.000 3.259 189 A HA 0.491 4.811 4.320 0.000 0.000 0.203 189 A C 1.305 178.906 177.584 0.027 0.000 2.011 189 A CA -0.042 52.012 52.037 0.029 0.000 1.833 189 A CB -0.228 18.784 19.000 0.020 0.000 1.287 189 A HN 0.647 nan 8.150 nan 0.000 0.371 190 I N -1.617 118.961 120.570 0.014 0.000 3.971 190 I HA 0.187 4.357 4.170 0.000 0.000 0.303 190 I C 2.238 178.346 176.117 -0.014 0.000 1.233 190 I CA 0.892 62.193 61.300 0.002 0.000 1.346 190 I CB 0.251 38.250 38.000 -0.001 0.000 1.273 190 I HN 0.525 nan 8.210 nan 0.000 0.448 191 G N 0.460 109.257 108.800 -0.005 0.000 2.551 191 G HA2 -0.072 3.888 3.960 0.000 0.000 0.216 191 G HA3 -0.072 3.888 3.960 0.000 0.000 0.216 191 G C 0.143 175.056 174.900 0.021 0.000 1.137 191 G CA 0.005 45.105 45.100 0.000 0.000 0.798 191 G HN 0.307 nan 8.290 nan 0.000 0.536 192 D N 0.576 120.984 120.400 0.013 0.000 2.461 192 D HA 0.336 4.976 4.640 0.000 0.000 0.231 192 D C 0.930 177.228 176.300 -0.003 0.000 1.208 192 D CA 0.983 54.993 54.000 0.016 0.000 0.879 192 D CB 0.442 41.255 40.800 0.021 0.000 1.220 192 D HN 0.322 nan 8.370 nan 0.000 0.480 193 T N -2.390 112.161 114.554 -0.005 0.000 2.865 193 T HA 0.774 5.125 4.350 0.000 0.000 0.294 193 T C -0.653 174.048 174.700 0.002 0.000 1.119 193 T CA -0.944 61.119 62.100 -0.062 0.000 1.007 193 T CB 1.073 69.849 68.868 -0.154 0.000 1.225 193 T HN 0.358 nan 8.240 nan 0.000 0.515 194 I N 0.697 121.288 120.570 0.034 0.000 3.095 194 I HA 0.607 4.777 4.170 0.000 0.000 0.310 194 I C -0.437 175.724 176.117 0.073 0.000 1.196 194 I CA -1.189 60.163 61.300 0.088 0.000 0.985 194 I CB 2.854 40.963 38.000 0.182 0.000 1.250 194 I HN 1.040 nan 8.210 nan 0.000 0.446 195 T N -2.013 112.560 114.554 0.032 0.000 2.901 195 T HA 0.270 4.620 4.350 0.000 0.000 0.293 195 T C 0.650 175.266 174.700 -0.140 0.000 1.084 195 T CA -0.626 61.437 62.100 -0.061 0.000 1.008 195 T CB 1.651 70.463 68.868 -0.093 0.000 1.170 195 T HN 0.590 nan 8.240 nan 0.000 0.509 196 S N 0.297 115.720 115.700 -0.461 0.000 2.440 196 S HA -0.195 4.275 4.470 0.000 0.000 0.238 196 S C 1.773 176.271 174.600 -0.170 0.000 1.010 196 S CA 0.980 58.872 58.200 -0.513 0.000 0.972 196 S CB -0.553 62.090 63.200 -0.930 0.000 0.774 196 S HN 0.615 nan 8.310 nan 0.000 0.501 197 Q N 1.875 121.591 119.800 -0.140 0.000 1.941 197 Q HA -0.059 4.281 4.340 0.000 0.000 0.201 197 Q C 2.282 178.258 176.000 -0.039 0.000 0.982 197 Q CA 1.890 57.649 55.803 -0.074 0.000 0.839 197 Q CB -0.699 27.999 28.738 -0.066 0.000 0.904 197 Q HN 0.764 nan 8.270 nan 0.000 0.427 198 E N 0.362 120.544 120.200 -0.030 0.000 2.086 198 E HA -0.228 4.122 4.350 0.000 0.000 0.200 198 E C 2.134 178.728 176.600 -0.009 0.000 1.012 198 E CA 1.351 57.740 56.400 -0.018 0.000 0.812 198 E CB -0.498 29.200 29.700 -0.003 0.000 0.743 198 E HN 0.233 nan 8.360 nan 0.000 0.453 199 L N 0.462 121.715 121.223 0.050 0.000 1.994 199 L HA -0.189 4.151 4.340 0.000 0.000 0.208 199 L C 2.608 179.560 176.870 0.138 0.000 1.071 199 L CA 0.554 55.483 54.840 0.147 0.000 0.745 199 L CB -0.462 41.775 42.059 0.296 0.000 0.892 199 L HN 0.166 nan 8.230 nan 0.000 0.431 200 L N 0.107 121.395 121.223 0.108 0.000 2.189 200 L HA -0.195 4.145 4.340 0.000 0.000 0.214 200 L C 2.403 179.224 176.870 -0.082 0.000 1.097 200 L CA 1.962 56.808 54.840 0.010 0.000 0.764 200 L CB -0.975 41.083 42.059 -0.002 0.000 0.900 200 L HN 0.206 nan 8.230 nan 0.000 0.436 201 A N -1.156 121.632 122.820 -0.054 0.000 1.823 201 A HA -0.228 4.092 4.320 0.000 0.000 0.214 201 A C 2.199 179.728 177.584 -0.092 0.000 1.225 201 A CA 1.232 53.227 52.037 -0.069 0.000 0.604 201 A CB -0.884 18.082 19.000 -0.057 0.000 0.878 201 A HN 0.444 nan 8.150 nan 0.000 0.450 202 Q N -0.487 119.235 119.800 -0.129 0.000 2.242 202 Q HA -0.234 4.106 4.340 0.000 0.000 0.211 202 Q C 2.032 177.936 176.000 -0.161 0.000 0.992 202 Q CA 2.213 57.895 55.803 -0.202 0.000 0.889 202 Q CB -0.463 28.035 28.738 -0.400 0.000 0.913 202 Q HN 0.675 nan 8.270 nan 0.000 0.422 203 A N -0.172 122.588 122.820 -0.099 0.000 1.835 203 A HA -0.291 4.029 4.320 0.000 0.000 0.215 203 A C 2.004 179.612 177.584 0.040 0.000 1.199 203 A CA 1.733 53.800 52.037 0.051 0.000 0.615 203 A CB -0.939 17.982 19.000 -0.131 0.000 0.838 203 A HN 0.442 nan 8.150 nan 0.000 0.444 204 Q N 0.617 120.372 119.800 -0.075 0.000 2.077 204 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 204 Q C 2.287 178.262 176.000 -0.042 0.000 0.989 204 Q CA 2.915 58.677 55.803 -0.069 0.000 0.853 204 Q CB -0.584 28.107 28.738 -0.078 0.000 0.907 204 Q HN 0.765 nan 8.270 nan 0.000 0.418 205 S N -0.452 115.222 115.700 -0.042 0.000 2.378 205 S HA -0.244 4.226 4.470 0.000 0.000 0.229 205 S C 1.929 176.517 174.600 -0.020 0.000 1.052 205 S CA 1.863 60.041 58.200 -0.036 0.000 1.084 205 S CB -0.795 62.376 63.200 -0.049 0.000 0.950 205 S HN 0.505 nan 8.310 nan 0.000 0.440 206 I N 1.562 122.140 120.570 0.014 0.000 2.394 206 I HA -0.062 4.108 4.170 0.000 0.000 0.251 206 I C 2.641 178.758 176.117 -0.001 0.000 1.136 206 I CA 0.808 62.140 61.300 0.053 0.000 1.425 206 I CB -0.507 37.597 38.000 0.174 0.000 1.079 206 I HN 0.340 nan 8.210 nan 0.000 0.425 207 L N 1.669 122.859 121.223 -0.055 0.000 2.043 207 L HA -0.278 4.062 4.340 0.000 0.000 0.212 207 L C 1.940 178.726 176.870 -0.140 0.000 1.075 207 L CA 2.499 57.180 54.840 -0.266 0.000 0.752 207 L CB -0.839 41.067 42.059 -0.256 0.000 0.891 207 L HN 0.426 nan 8.230 nan 0.000 0.432 208 N N -0.599 118.060 118.700 -0.068 0.000 2.135 208 N HA -0.162 4.578 4.740 0.000 0.000 0.186 208 N C 1.710 177.192 175.510 -0.047 0.000 1.027 208 N CA 0.569 53.599 53.050 -0.033 0.000 0.849 208 N CB -0.155 38.318 38.487 -0.023 0.000 1.002 208 N HN 0.180 nan 8.380 nan 0.000 0.425 209 K N 0.504 120.874 120.400 -0.051 0.000 2.293 209 K HA -0.134 4.186 4.320 0.000 0.000 0.204 209 K C 1.243 177.790 176.600 -0.088 0.000 1.045 209 K CA 1.548 57.805 56.287 -0.050 0.000 0.933 209 K CB -0.184 32.297 32.500 -0.031 0.000 0.736 209 K HN 0.487 nan 8.250 nan 0.000 0.463 210 T N -1.407 113.048 114.554 -0.164 0.000 2.947 210 T HA 0.077 4.428 4.350 0.000 0.000 0.180 210 T C 0.623 175.153 174.700 -0.283 0.000 0.750 210 T CA -0.383 61.517 62.100 -0.333 0.000 1.687 210 T CB -0.384 68.094 68.868 -0.649 0.000 2.488 210 T HN 0.166 nan 8.240 nan 0.000 0.417 211 H N 3.009 122.085 119.070 0.010 0.000 2.761 211 H HA 0.468 5.024 4.556 0.000 0.000 0.284 211 H C -2.800 172.643 175.328 0.191 0.000 1.105 211 H CA -2.277 53.845 56.048 0.124 0.000 1.352 211 H CB 0.171 30.043 29.762 0.184 0.000 1.423 211 H HN 0.278 nan 8.280 nan 0.000 0.464 212 P HA 0.090 nan 4.420 nan 0.000 0.307 212 P C 1.127 178.466 177.300 0.065 0.000 1.306 212 P CA 0.053 63.215 63.100 0.104 0.000 0.742 212 P CB 0.372 32.091 31.700 0.032 0.000 1.349 213 G N -2.982 105.808 108.800 -0.017 0.000 2.180 213 G HA2 -0.259 3.701 3.960 0.000 0.000 0.263 213 G HA3 -0.259 3.701 3.960 0.000 0.000 0.263 213 G C -0.369 174.407 174.900 -0.207 0.000 0.989 213 G CA 0.447 45.476 45.100 -0.120 0.000 0.692 213 G HN 0.384 nan 8.290 nan 0.000 0.526 214 Y N -0.331 119.958 120.300 -0.020 0.000 2.621 214 Y HA 0.720 5.270 4.550 0.000 0.000 0.334 214 Y C 0.766 176.648 175.900 -0.030 0.000 1.074 214 Y CA -0.177 57.907 58.100 -0.027 0.000 1.149 214 Y CB 2.304 40.734 38.460 -0.050 0.000 1.302 214 Y HN 0.159 nan 8.280 nan 0.000 0.501 215 T N 1.878 116.555 114.554 0.205 0.000 2.932 215 T HA 0.375 4.725 4.350 0.000 0.000 0.318 215 T C -1.117 173.661 174.700 0.130 0.000 1.265 215 T CA -0.762 61.406 62.100 0.114 0.000 1.036 215 T CB 1.262 70.193 68.868 0.106 0.000 1.209 215 T HN 0.244 nan 8.240 nan 0.000 0.484 216 I N 3.583 124.195 120.570 0.069 0.000 2.471 216 I HA 0.045 4.215 4.170 0.000 0.000 0.294 216 I C 1.104 177.331 176.117 0.184 0.000 1.123 216 I CA -0.015 61.345 61.300 0.099 0.000 1.336 216 I CB -0.608 37.333 38.000 -0.098 0.000 1.430 216 I HN 0.751 nan 8.210 nan 0.000 0.533 217 Y N 7.934 128.337 120.300 0.172 0.000 2.109 217 Y HA -0.134 4.416 4.550 0.000 0.000 0.285 217 Y C 1.130 177.146 175.900 0.194 0.000 1.131 217 Y CA 1.367 59.565 58.100 0.164 0.000 1.121 217 Y CB 0.433 38.995 38.460 0.170 0.000 0.987 217 Y HN 0.687 nan 8.280 nan 0.000 0.495 218 E N -0.417 119.907 120.200 0.207 0.000 2.445 218 E HA 0.274 4.624 4.350 0.000 0.000 0.279 218 E C -1.326 175.509 176.600 0.392 0.000 1.018 218 E CA -1.239 55.252 56.400 0.151 0.000 0.816 218 E CB 1.314 31.023 29.700 0.016 0.000 1.356 218 E HN 0.222 nan 8.360 nan 0.000 0.462 219 R N 0.973 121.652 120.500 0.298 0.000 2.297 219 R HA 0.246 4.586 4.340 0.000 0.000 0.308 219 R C -0.674 175.636 176.300 0.016 0.000 1.029 219 R CA -0.018 56.143 56.100 0.102 0.000 0.929 219 R CB 1.233 31.561 30.300 0.047 0.000 1.046 219 R HN 0.743 nan 8.270 nan 0.000 0.461 220 D N 2.088 122.399 120.400 -0.148 0.000 2.468 220 D HA 0.036 4.676 4.640 0.000 0.000 0.243 220 D C -0.461 175.745 176.300 -0.157 0.000 0.994 220 D CA 0.744 54.672 54.000 -0.119 0.000 0.932 220 D CB 0.567 41.172 40.800 -0.326 0.000 1.078 220 D HN 0.623 nan 8.370 nan 0.000 0.473 221 S N -1.192 114.358 115.700 -0.251 0.000 2.595 221 S HA 0.725 5.195 4.470 0.000 0.000 0.281 221 S C -1.162 173.270 174.600 -0.281 0.000 1.117 221 S CA -0.689 57.372 58.200 -0.232 0.000 0.873 221 S CB 1.942 65.014 63.200 -0.214 0.000 1.108 221 S HN 0.287 nan 8.310 nan 0.000 0.477 222 S N 0.372 115.921 115.700 -0.252 0.000 2.545 222 S HA 0.583 5.053 4.470 0.000 0.000 0.259 222 S C -0.895 173.543 174.600 -0.270 0.000 1.092 222 S CA -0.846 57.194 58.200 -0.266 0.000 1.054 222 S CB -0.546 62.530 63.200 -0.208 0.000 1.146 222 S HN 0.797 nan 8.310 nan 0.000 0.447 223 I N 1.119 121.531 120.570 -0.264 0.000 2.846 223 I HA 0.775 4.945 4.170 0.000 0.000 0.307 223 I C -0.835 175.100 176.117 -0.304 0.000 1.053 223 I CA -1.560 59.590 61.300 -0.249 0.000 1.050 223 I CB 2.187 40.077 38.000 -0.183 0.000 1.239 223 I HN 0.380 nan 8.210 nan 0.000 0.439 224 V N 2.043 121.753 119.914 -0.340 0.000 2.444 224 V HA 0.407 4.527 4.120 0.000 0.000 0.294 224 V C -0.226 175.539 176.094 -0.549 0.000 1.022 224 V CA -0.382 61.622 62.300 -0.494 0.000 0.850 224 V CB 1.664 33.039 31.823 -0.746 0.000 0.992 224 V HN 0.774 nan 8.190 nan 0.000 0.426 225 T N 3.950 118.213 114.554 -0.483 0.000 2.758 225 T HA 0.460 4.810 4.350 0.000 0.000 0.285 225 T C -0.616 173.834 174.700 -0.417 0.000 0.981 225 T CA -0.291 61.587 62.100 -0.372 0.000 0.965 225 T CB 0.208 68.961 68.868 -0.192 0.000 0.927 225 T HN 0.752 nan 8.240 nan 0.000 0.448 226 H N 2.064 121.142 119.070 0.013 0.000 2.685 226 H HA 0.341 4.897 4.556 0.000 0.000 0.286 226 H C -0.232 175.112 175.328 0.026 0.000 1.102 226 H CA -1.116 54.959 56.048 0.046 0.000 1.254 226 H CB -0.264 29.550 29.762 0.087 0.000 1.397 226 H HN 0.660 nan 8.280 nan 0.000 0.473 227 D N 2.128 122.579 120.400 0.085 0.000 2.980 227 D HA -0.319 4.321 4.640 0.000 0.000 0.218 227 D C -0.069 176.253 176.300 0.036 0.000 1.225 227 D CA 1.010 55.042 54.000 0.053 0.000 0.804 227 D CB -1.645 39.194 40.800 0.066 0.000 0.906 227 D HN 0.971 nan 8.370 nan 0.000 0.396 228 N N -1.936 116.765 118.700 0.002 0.000 2.853 228 N HA -0.357 4.383 4.740 0.000 0.000 0.239 228 N C -0.041 175.456 175.510 -0.022 0.000 0.967 228 N CA 1.303 54.341 53.050 -0.020 0.000 0.973 228 N CB -1.103 37.372 38.487 -0.019 0.000 1.104 228 N HN 0.675 nan 8.380 nan 0.000 0.602 229 D N 0.369 120.786 120.400 0.028 0.000 2.536 229 D HA 0.000 4.640 4.640 0.000 0.000 0.260 229 D C 1.127 177.392 176.300 -0.060 0.000 1.270 229 D CA -0.004 54.019 54.000 0.037 0.000 0.934 229 D CB 0.187 41.063 40.800 0.128 0.000 1.129 229 D HN 0.178 nan 8.370 nan 0.000 0.533 230 I N 3.905 124.361 120.570 -0.190 0.000 2.182 230 I HA -0.280 3.890 4.170 0.000 0.000 0.248 230 I C 0.842 176.577 176.117 -0.636 0.000 1.073 230 I CA 1.163 62.200 61.300 -0.438 0.000 1.335 230 I CB -0.675 36.939 38.000 -0.643 0.000 1.031 230 I HN 0.399 nan 8.210 nan 0.000 0.420 231 F N 1.593 121.271 119.950 -0.454 0.000 2.439 231 F HA 0.311 4.838 4.527 0.000 0.000 0.356 231 F C 0.961 176.580 175.800 -0.301 0.000 1.161 231 F CA -0.369 57.158 58.000 -0.788 0.000 1.151 231 F CB -0.170 38.044 39.000 -1.310 0.000 1.222 231 F HN -0.167 nan 8.300 nan 0.000 0.558 232 R N 0.902 121.404 120.500 0.003 0.000 2.404 232 R HA 0.426 4.766 4.340 0.000 0.000 0.291 232 R C -0.151 176.323 176.300 0.291 0.000 1.025 232 R CA -0.630 55.558 56.100 0.147 0.000 0.991 232 R CB 0.820 31.142 30.300 0.037 0.000 1.053 232 R HN 0.390 nan 8.270 nan 0.000 0.479 233 T N 4.017 118.745 114.554 0.289 0.000 2.727 233 T HA 0.275 4.625 4.350 0.000 0.000 0.295 233 T C 0.396 175.118 174.700 0.036 0.000 0.915 233 T CA -0.251 61.996 62.100 0.245 0.000 1.066 233 T CB -0.067 69.006 68.868 0.341 0.000 0.891 233 T HN 0.286 nan 8.240 nan 0.000 0.516 234 I N 4.292 124.876 120.570 0.022 0.000 2.395 234 I HA 0.305 4.475 4.170 0.000 0.000 0.289 234 I C 0.106 176.128 176.117 -0.159 0.000 1.023 234 I CA -0.554 60.689 61.300 -0.093 0.000 1.350 234 I CB 0.714 38.656 38.000 -0.097 0.000 1.409 234 I HN 0.353 nan 8.210 nan 0.000 0.507 235 L N 7.301 128.349 121.223 -0.291 0.000 2.343 235 L HA 0.482 4.822 4.340 0.000 0.000 0.275 235 L C -2.155 174.415 176.870 -0.499 0.000 1.056 235 L CA -2.020 52.517 54.840 -0.505 0.000 0.804 235 L CB 0.279 41.820 42.059 -0.864 0.000 1.203 235 L HN 0.319 nan 8.230 nan 0.000 0.440 236 P HA -0.097 nan 4.420 nan 0.000 0.257 236 P C 0.408 177.641 177.300 -0.112 0.000 1.153 236 P CA 0.502 63.486 63.100 -0.194 0.000 0.762 236 P CB 0.336 32.026 31.700 -0.015 0.000 0.743 237 M N 1.968 121.536 119.600 -0.054 0.000 2.334 237 M HA -0.047 4.433 4.480 0.000 0.000 0.265 237 M C 0.274 176.617 176.300 0.072 0.000 1.085 237 M CA 1.667 56.957 55.300 -0.016 0.000 1.093 237 M CB -0.634 31.943 32.600 -0.039 0.000 1.237 237 M HN 0.025 nan 8.290 nan 0.000 0.457 238 D N 2.518 122.957 120.400 0.066 0.000 2.564 238 D HA 0.249 4.889 4.640 0.000 0.000 0.226 238 D C -0.421 175.938 176.300 0.097 0.000 1.149 238 D CA 0.238 54.287 54.000 0.082 0.000 0.994 238 D CB 0.195 41.029 40.800 0.057 0.000 1.029 238 D HN 0.474 nan 8.370 nan 0.000 0.517 239 Q N 0.282 120.169 119.800 0.145 0.000 2.938 239 Q HA 0.038 4.378 4.340 0.000 0.000 0.230 239 Q C -1.440 174.678 176.000 0.195 0.000 1.008 239 Q CA -0.638 55.246 55.803 0.134 0.000 0.925 239 Q CB 0.592 29.402 28.738 0.119 0.000 2.116 239 Q HN -0.115 nan 8.270 nan 0.000 0.515 240 E N 1.368 121.600 120.200 0.053 0.000 2.425 240 E HA 0.640 4.990 4.350 0.000 0.000 0.258 240 E C -0.493 176.123 176.600 0.026 0.000 1.151 240 E CA 0.805 57.126 56.400 -0.131 0.000 0.958 240 E CB 0.255 29.876 29.700 -0.132 0.000 0.968 240 E HN 0.437 nan 8.360 nan 0.000 0.451 241 F N -2.623 117.350 119.950 0.038 0.000 3.122 241 F HA 0.548 5.075 4.527 0.000 0.000 0.325 241 F C -0.847 174.967 175.800 0.024 0.000 1.162 241 F CA -1.050 56.975 58.000 0.042 0.000 0.876 241 F CB 1.288 40.319 39.000 0.053 0.000 1.429 241 F HN 0.205 nan 8.300 nan 0.000 0.484 242 T N 0.422 115.162 114.554 0.310 0.000 3.293 242 T HA 0.373 4.723 4.350 0.000 0.000 0.320 242 T C -2.358 172.330 174.700 -0.020 0.000 0.995 242 T CA -0.301 61.847 62.100 0.080 0.000 1.041 242 T CB 0.324 69.125 68.868 -0.113 0.000 1.058 242 T HN 0.909 nan 8.240 nan 0.000 0.453 243 Y N 6.009 126.302 120.300 -0.012 0.000 2.383 243 Y HA 0.415 4.965 4.550 0.000 0.000 0.344 243 Y C 0.427 176.278 175.900 -0.082 0.000 0.986 243 Y CA -0.661 57.443 58.100 0.007 0.000 1.175 243 Y CB 0.426 38.956 38.460 0.117 0.000 1.152 243 Y HN 0.684 nan 8.280 nan 0.000 0.511 244 H N 6.818 125.668 119.070 -0.366 0.000 2.652 244 H HA 0.313 4.869 4.556 0.000 0.000 0.233 244 H C 0.890 175.852 175.328 -0.611 0.000 1.762 244 H CA -0.154 55.678 56.048 -0.361 0.000 1.285 244 H CB -0.504 29.162 29.762 -0.161 0.000 1.668 244 H HN 0.709 nan 8.280 nan 0.000 0.550 245 V N 1.031 120.419 119.914 -0.877 0.000 0.691 245 V HA -0.481 3.639 4.120 0.000 0.000 0.092 245 V C 1.399 177.239 176.094 -0.423 0.000 0.774 245 V CA 2.309 64.267 62.300 -0.569 0.000 3.098 245 V CB -0.798 30.955 31.823 -0.117 0.000 0.184 245 V HN 0.726 nan 8.190 nan 0.000 0.074 246 K N -1.803 118.538 120.400 -0.099 0.000 3.009 246 K HA 0.372 4.692 4.320 0.000 0.000 0.281 246 K C 0.016 176.586 176.600 -0.050 0.000 2.670 246 K CA 0.326 56.576 56.287 -0.062 0.000 1.497 246 K CB 0.828 33.288 32.500 -0.067 0.000 2.907 246 K HN 0.897 nan 8.250 nan 0.000 0.366 247 N N -1.057 117.626 118.700 -0.028 0.000 4.149 247 N HA 0.068 4.808 4.740 0.000 0.000 0.231 247 N C -2.451 173.055 175.510 -0.007 0.000 1.279 247 N CA -0.283 52.755 53.050 -0.020 0.000 0.757 247 N CB 1.012 39.476 38.487 -0.039 0.000 1.534 247 N HN 0.356 nan 8.380 nan 0.000 0.414 248 R N 0.738 121.240 120.500 0.002 0.000 4.476 248 R HA 0.055 4.395 4.340 0.000 0.000 0.257 248 R C -2.190 174.121 176.300 0.018 0.000 0.946 248 R CA -0.766 55.344 56.100 0.016 0.000 1.058 248 R CB -0.033 30.292 30.300 0.042 0.000 1.306 248 R HN 0.484 nan 8.270 nan 0.000 0.603 249 E N 1.441 121.652 120.200 0.019 0.000 2.354 249 E HA 0.045 4.395 4.350 0.000 0.000 0.269 249 E C -0.555 176.058 176.600 0.022 0.000 1.036 249 E CA -0.240 56.170 56.400 0.017 0.000 0.876 249 E CB 0.843 30.552 29.700 0.015 0.000 1.009 249 E HN 0.409 nan 8.360 nan 0.000 0.416 250 Q N 2.602 122.413 119.800 0.019 0.000 2.264 250 Q HA 0.094 4.434 4.340 0.000 0.000 0.296 250 Q C -0.897 175.116 176.000 0.022 0.000 1.103 250 Q CA 0.185 56.001 55.803 0.021 0.000 0.967 250 Q CB 0.278 29.026 28.738 0.016 0.000 1.090 250 Q HN 0.509 nan 8.270 nan 0.000 0.379 264 I N 1.262 121.840 120.570 0.014 0.000 3.436 264 I HA 0.535 4.706 4.170 0.000 0.000 0.300 264 I C 0.256 176.385 176.117 0.019 0.000 1.131 264 I CA -0.778 60.532 61.300 0.016 0.000 1.001 264 I CB 1.127 39.137 38.000 0.016 0.000 1.305 264 I HN 0.817 nan 8.210 nan 0.000 0.494 265 N N 0.323 119.036 118.700 0.022 0.000 2.966 265 N HA 0.456 5.197 4.740 0.000 0.000 0.314 265 N C -1.253 174.276 175.510 0.032 0.000 1.397 265 N CA -0.766 52.300 53.050 0.027 0.000 0.776 265 N CB 0.947 39.451 38.487 0.029 0.000 1.576 265 N HN 0.373 nan 8.380 nan 0.000 0.592 266 N N -0.619 118.105 118.700 0.039 0.000 2.493 266 N HA 0.406 5.146 4.740 0.000 0.000 0.275 266 N C -0.687 174.857 175.510 0.057 0.000 1.186 266 N CA -0.267 52.813 53.050 0.049 0.000 0.978 266 N CB 1.362 39.885 38.487 0.058 0.000 1.184 266 N HN 0.662 nan 8.380 nan 0.000 0.487 267 T N -2.645 111.946 114.554 0.062 0.000 2.903 267 T HA 0.552 4.902 4.350 0.000 0.000 0.299 267 T C -1.201 173.541 174.700 0.069 0.000 1.093 267 T CA -0.838 61.298 62.100 0.061 0.000 1.002 267 T CB 1.981 70.873 68.868 0.039 0.000 1.127 267 T HN 0.197 nan 8.240 nan 0.000 0.488 268 D N 0.224 120.663 120.400 0.066 0.000 2.467 268 D HA 0.814 5.454 4.640 0.000 0.000 0.245 268 D C -1.282 175.004 176.300 -0.023 0.000 1.038 268 D CA -0.435 53.583 54.000 0.031 0.000 1.038 268 D CB 1.941 42.810 40.800 0.115 0.000 1.278 268 D HN 0.665 nan 8.370 nan 0.000 0.564 269 L N 0.691 121.849 121.223 -0.108 0.000 2.526 269 L HA 0.476 4.816 4.340 0.000 0.000 0.263 269 L C -2.154 174.596 176.870 -0.199 0.000 0.943 269 L CA -0.548 54.224 54.840 -0.115 0.000 0.859 269 L CB 1.642 43.633 42.059 -0.113 0.000 1.313 269 L HN 0.185 nan 8.230 nan 0.000 0.406 270 I N 3.241 123.695 120.570 -0.193 0.000 2.355 270 I HA 0.471 4.642 4.170 0.000 0.000 0.288 270 I C 0.116 175.954 176.117 -0.466 0.000 0.999 270 I CA -0.351 60.771 61.300 -0.296 0.000 1.163 270 I CB 1.043 38.936 38.000 -0.179 0.000 1.316 270 I HN 0.688 nan 8.210 nan 0.000 0.454 271 S N 5.991 121.448 115.700 -0.405 0.000 2.437 271 S HA 0.565 5.035 4.470 0.000 0.000 0.305 271 S C -0.377 173.965 174.600 -0.430 0.000 1.109 271 S CA -0.347 57.599 58.200 -0.423 0.000 1.099 271 S CB 1.188 64.211 63.200 -0.296 0.000 1.004 271 S HN 0.639 nan 8.310 nan 0.000 0.475 272 E N 2.473 122.372 120.200 -0.502 0.000 2.392 272 E HA 0.547 4.897 4.350 0.000 0.000 0.269 272 E C -1.419 174.907 176.600 -0.456 0.000 0.924 272 E CA -0.851 55.271 56.400 -0.464 0.000 0.784 272 E CB 1.794 31.234 29.700 -0.434 0.000 1.292 272 E HN 0.422 nan 8.360 nan 0.000 0.447 273 K N 1.564 121.646 120.400 -0.530 0.000 2.581 273 K HA 0.364 4.684 4.320 0.000 0.000 0.249 273 K C -1.933 174.378 176.600 -0.481 0.000 0.966 273 K CA -0.363 55.657 56.287 -0.444 0.000 0.811 273 K CB 1.086 33.365 32.500 -0.368 0.000 1.223 273 K HN 0.318 nan 8.250 nan 0.000 0.438 274 Y N 1.054 121.263 120.300 -0.151 0.000 2.524 274 Y HA 0.411 4.961 4.550 0.000 0.000 0.344 274 Y C -0.578 175.351 175.900 0.049 0.000 1.012 274 Y CA -0.834 57.278 58.100 0.020 0.000 1.068 274 Y CB 1.206 39.798 38.460 0.220 0.000 1.249 274 Y HN 0.379 nan 8.280 nan 0.000 0.468 275 Y N 1.631 122.152 120.300 0.369 0.000 2.313 275 Y HA 0.480 5.030 4.550 0.000 0.000 0.332 275 Y C 0.083 176.171 175.900 0.313 0.000 1.071 275 Y CA -1.038 57.237 58.100 0.292 0.000 1.169 275 Y CB 1.013 39.649 38.460 0.293 0.000 1.192 275 Y HN 0.334 nan 8.280 nan 0.000 0.487 276 V N 2.735 122.874 119.914 0.374 0.000 2.769 276 V HA 0.725 4.845 4.120 0.000 0.000 0.312 276 V C -1.061 175.162 176.094 0.215 0.000 1.058 276 V CA -1.128 61.315 62.300 0.238 0.000 0.952 276 V CB 1.966 33.798 31.823 0.016 0.000 1.019 276 V HN 0.569 nan 8.190 nan 0.000 0.445 277 L N 2.844 124.216 121.223 0.250 0.000 2.342 277 L HA 0.737 5.077 4.340 0.000 0.000 0.271 277 L C 1.223 178.284 176.870 0.318 0.000 1.008 277 L CA 0.191 55.159 54.840 0.214 0.000 0.818 277 L CB 1.998 44.131 42.059 0.123 0.000 1.296 277 L HN 0.934 nan 8.230 nan 0.000 0.427 278 K N 2.609 123.122 120.400 0.188 0.000 2.632 278 K HA 0.426 4.746 4.320 0.000 0.000 0.196 278 K C 0.560 177.051 176.600 -0.182 0.000 1.023 278 K CA 0.940 57.116 56.287 -0.185 0.000 1.098 278 K CB -1.856 30.525 32.500 -0.199 0.000 0.862 278 K HN 0.957 nan 8.250 nan 0.000 0.504 279 K N -1.489 118.894 120.400 -0.029 0.000 6.826 279 K HA 0.295 4.615 4.320 0.000 0.000 0.788 279 K C 1.314 177.896 176.600 -0.029 0.000 2.287 279 K CA 0.897 57.171 56.287 -0.022 0.000 1.704 279 K CB -2.563 29.903 32.500 -0.057 0.000 2.053 279 K HN 2.138 nan 8.250 nan 0.000 0.296 280 G N 1.052 109.852 108.800 0.001 0.000 2.182 280 G HA2 -0.143 3.817 3.960 0.000 0.000 0.248 280 G HA3 -0.143 3.817 3.960 0.000 0.000 0.248 280 G C 0.227 175.122 174.900 -0.009 0.000 1.042 280 G CA 0.983 46.081 45.100 -0.003 0.000 0.775 280 G HN 1.581 nan 8.290 nan 0.000 0.501 281 E N -0.765 119.431 120.200 -0.006 0.000 2.762 281 E HA 0.813 5.163 4.350 0.000 0.000 0.193 281 E C 0.360 176.947 176.600 -0.022 0.000 0.700 281 E CA -0.519 55.871 56.400 -0.016 0.000 1.196 281 E CB 0.766 30.456 29.700 -0.018 0.000 1.804 281 E HN 0.319 nan 8.360 nan 0.000 0.381 282 K N -0.341 120.033 120.400 -0.044 0.000 2.556 282 K HA 0.360 4.680 4.320 0.000 0.000 0.289 282 K C -2.505 174.025 176.600 -0.117 0.000 1.040 282 K CA -1.256 54.989 56.287 -0.071 0.000 0.894 282 K CB 1.467 33.947 32.500 -0.033 0.000 1.547 282 K HN 0.203 nan 8.250 nan 0.000 0.417 283 P HA -0.022 nan 4.420 nan 0.000 0.327 283 P C -0.248 177.007 177.300 -0.074 0.000 1.342 283 P CA 0.365 63.363 63.100 -0.171 0.000 0.761 283 P CB 0.330 31.901 31.700 -0.215 0.000 1.675 284 Y N -1.009 119.185 120.300 -0.177 0.000 2.901 284 Y HA 0.249 4.799 4.550 0.000 0.000 0.160 284 Y C 1.114 176.953 175.900 -0.102 0.000 0.910 284 Y CA 0.509 58.520 58.100 -0.148 0.000 1.697 284 Y CB -0.303 38.067 38.460 -0.150 0.000 1.198 284 Y HN 0.092 nan 8.280 nan 0.000 0.416 285 D N 1.547 121.943 120.400 -0.007 0.000 3.058 285 D HA 0.226 4.866 4.640 0.000 0.000 0.272 285 D C -1.812 174.424 176.300 -0.106 0.000 1.350 285 D CA -1.640 52.369 54.000 0.015 0.000 0.863 285 D CB 0.145 41.090 40.800 0.242 0.000 1.064 285 D HN 0.249 nan 8.370 nan 0.000 0.488 286 P HA -0.148 nan 4.420 nan 0.000 0.216 286 P C 0.476 177.271 177.300 -0.843 0.000 1.157 286 P CA 1.343 63.929 63.100 -0.857 0.000 0.880 286 P CB -0.041 30.750 31.700 -1.514 0.000 0.791 287 F N -4.398 115.566 119.950 0.024 0.000 3.110 287 F HA 0.375 4.902 4.527 0.000 0.000 0.342 287 F C -0.155 175.627 175.800 -0.030 0.000 1.251 287 F CA -1.620 56.383 58.000 0.005 0.000 0.987 287 F CB -0.938 38.062 39.000 -0.000 0.000 1.472 287 F HN -0.270 nan 8.300 nan 0.000 0.501 288 D N 2.106 122.595 120.400 0.149 0.000 2.302 288 D HA 0.373 5.013 4.640 0.000 0.000 0.248 288 D C 0.720 176.827 176.300 -0.321 0.000 1.094 288 D CA 0.123 54.102 54.000 -0.035 0.000 0.897 288 D CB 1.169 41.953 40.800 -0.027 0.000 1.200 288 D HN 0.325 nan 8.370 nan 0.000 0.429 289 R N 1.133 121.442 120.500 -0.320 0.000 2.566 289 R HA 0.127 4.467 4.340 0.000 0.000 0.388 289 R C 1.213 177.331 176.300 -0.303 0.000 0.989 289 R CA -0.165 55.742 56.100 -0.321 0.000 1.164 289 R CB 0.545 30.765 30.300 -0.132 0.000 1.459 289 R HN 0.184 nan 8.270 nan 0.000 0.553 290 S N 0.490 115.997 115.700 -0.323 0.000 2.395 290 S HA -0.105 4.365 4.470 0.000 0.000 0.225 290 S C 1.455 175.970 174.600 -0.142 0.000 1.027 290 S CA 1.242 59.340 58.200 -0.170 0.000 0.965 290 S CB -0.115 63.030 63.200 -0.092 0.000 0.812 290 S HN 0.590 nan 8.310 nan 0.000 0.482 291 H N 0.653 119.693 119.070 -0.050 0.000 2.547 291 H HA 0.341 4.897 4.556 0.000 0.000 0.272 291 H C 0.400 175.713 175.328 -0.025 0.000 0.989 291 H CA -0.002 56.013 56.048 -0.055 0.000 1.214 291 H CB -0.580 29.115 29.762 -0.112 0.000 1.389 291 H HN 0.237 nan 8.280 nan 0.000 0.577 292 L N 0.865 122.062 121.223 -0.043 0.000 2.399 292 L HA 0.361 4.701 4.340 0.000 0.000 0.266 292 L C -0.256 176.636 176.870 0.036 0.000 1.114 292 L CA -0.982 53.891 54.840 0.055 0.000 0.804 292 L CB 1.024 43.085 42.059 0.003 0.000 1.146 292 L HN 0.048 nan 8.230 nan 0.000 0.451 293 K N 2.371 122.828 120.400 0.095 0.000 2.307 293 K HA 0.444 4.764 4.320 0.000 0.000 0.263 293 K C -0.699 175.970 176.600 0.115 0.000 0.973 293 K CA -0.494 55.838 56.287 0.074 0.000 0.846 293 K CB 1.506 34.087 32.500 0.135 0.000 1.100 293 K HN 0.251 nan 8.250 nan 0.000 0.438 294 L N 3.071 124.285 121.223 -0.016 0.000 2.452 294 L HA 0.532 4.872 4.340 0.000 0.000 0.267 294 L C -1.236 175.602 176.870 -0.055 0.000 1.188 294 L CA 0.483 55.326 54.840 0.006 0.000 0.821 294 L CB 0.067 42.096 42.059 -0.050 0.000 1.102 294 L HN 0.538 nan 8.230 nan 0.000 0.470 295 F N 1.317 121.228 119.950 -0.065 0.000 2.615 295 F HA 0.434 4.961 4.527 0.000 0.000 0.312 295 F C -0.354 175.388 175.800 -0.098 0.000 1.119 295 F CA -0.508 57.439 58.000 -0.089 0.000 0.979 295 F CB 2.392 41.332 39.000 -0.100 0.000 1.266 295 F HN 0.357 nan 8.300 nan 0.000 0.444 296 T N 4.994 119.593 114.554 0.076 0.000 2.791 296 T HA 0.632 4.982 4.350 0.000 0.000 0.288 296 T C -0.435 174.231 174.700 -0.057 0.000 0.999 296 T CA -0.363 61.731 62.100 -0.009 0.000 0.952 296 T CB 0.625 69.466 68.868 -0.045 0.000 0.938 296 T HN 0.268 nan 8.240 nan 0.000 0.444 297 I N 3.305 123.801 120.570 -0.123 0.000 2.377 297 I HA 0.433 4.603 4.170 0.000 0.000 0.293 297 I C 0.202 176.096 176.117 -0.372 0.000 0.987 297 I CA -0.757 60.366 61.300 -0.296 0.000 1.185 297 I CB 1.340 39.105 38.000 -0.392 0.000 1.341 297 I HN 0.280 nan 8.210 nan 0.000 0.455 298 K N 6.587 126.711 120.400 -0.460 0.000 2.507 298 K HA 0.407 4.727 4.320 0.000 0.000 0.253 298 K C -1.578 174.747 176.600 -0.458 0.000 0.969 298 K CA -0.697 55.374 56.287 -0.360 0.000 0.908 298 K CB 1.395 33.758 32.500 -0.228 0.000 1.127 298 K HN 0.372 nan 8.250 nan 0.000 0.437 299 Y N 1.523 121.746 120.300 -0.129 0.000 2.404 299 Y HA 0.244 4.794 4.550 0.000 0.000 0.344 299 Y C 0.398 176.210 175.900 -0.147 0.000 0.995 299 Y CA -0.729 57.299 58.100 -0.120 0.000 1.201 299 Y CB 0.828 39.247 38.460 -0.067 0.000 1.151 299 Y HN 0.138 nan 8.280 nan 0.000 0.517 300 V N 2.443 122.328 119.914 -0.049 0.000 2.823 300 V HA 0.197 4.317 4.120 0.000 0.000 0.312 300 V C -0.465 175.669 176.094 0.067 0.000 1.072 300 V CA -1.258 61.023 62.300 -0.032 0.000 0.937 300 V CB 2.173 33.953 31.823 -0.072 0.000 1.013 300 V HN 0.553 nan 8.190 nan 0.000 0.430 301 D N 1.885 122.333 120.400 0.080 0.000 2.346 301 D HA 0.117 4.757 4.640 0.000 0.000 0.260 301 D C 0.991 177.425 176.300 0.224 0.000 1.252 301 D CA 0.190 54.306 54.000 0.194 0.000 0.895 301 D CB 1.631 42.550 40.800 0.198 0.000 1.097 301 D HN 0.293 nan 8.370 nan 0.000 0.489 302 V N 4.298 124.373 119.914 0.268 0.000 3.026 302 V HA -0.168 3.952 4.120 0.000 0.000 0.265 302 V C 1.904 178.079 176.094 0.135 0.000 1.121 302 V CA 1.181 63.618 62.300 0.229 0.000 1.142 302 V CB -0.471 31.460 31.823 0.180 0.000 0.730 302 V HN 0.580 nan 8.190 nan 0.000 0.503 303 N N -0.035 118.747 118.700 0.138 0.000 2.436 303 N HA -0.025 4.716 4.740 0.000 0.000 0.178 303 N C 1.582 177.145 175.510 0.089 0.000 1.026 303 N CA 1.458 54.565 53.050 0.095 0.000 0.880 303 N CB 0.295 38.833 38.487 0.085 0.000 1.061 303 N HN 0.428 nan 8.380 nan 0.000 0.434 304 T N 0.763 115.383 114.554 0.110 0.000 3.069 304 T HA 0.065 4.415 4.350 0.000 0.000 0.252 304 T C 0.611 175.362 174.700 0.085 0.000 1.053 304 T CA -0.258 61.896 62.100 0.090 0.000 0.964 304 T CB 0.088 69.013 68.868 0.095 0.000 1.005 304 T HN 0.180 nan 8.240 nan 0.000 0.532 305 N N 2.885 121.648 118.700 0.105 0.000 2.708 305 N HA -0.166 4.574 4.740 0.000 0.000 0.249 305 N C -0.404 175.147 175.510 0.069 0.000 1.097 305 N CA 0.808 53.920 53.050 0.102 0.000 0.710 305 N CB -0.768 37.773 38.487 0.090 0.000 1.032 305 N HN 0.803 nan 8.380 nan 0.000 0.551 306 E N -0.394 119.844 120.200 0.064 0.000 2.191 306 E HA 0.367 4.717 4.350 0.000 0.000 0.278 306 E C 0.142 176.748 176.600 0.011 0.000 0.972 306 E CA -1.003 55.419 56.400 0.038 0.000 0.804 306 E CB 1.481 31.209 29.700 0.047 0.000 1.110 306 E HN 0.184 nan 8.360 nan 0.000 0.394 307 L N 4.781 126.001 121.223 -0.005 0.000 2.456 307 L HA 0.048 4.388 4.340 0.000 0.000 0.277 307 L C 0.316 177.165 176.870 -0.035 0.000 1.124 307 L CA 0.266 55.091 54.840 -0.025 0.000 0.880 307 L CB 0.157 42.200 42.059 -0.026 0.000 1.192 307 L HN 0.821 nan 8.230 nan 0.000 0.463 308 L N 4.046 125.231 121.223 -0.064 0.000 2.095 308 L HA 0.107 4.447 4.340 0.000 0.000 0.204 308 L C 1.046 177.880 176.870 -0.061 0.000 1.080 308 L CA 0.838 55.609 54.840 -0.114 0.000 0.759 308 L CB -0.346 41.547 42.059 -0.277 0.000 0.914 308 L HN 0.643 nan 8.230 nan 0.000 0.439 309 K N -0.511 119.885 120.400 -0.007 0.000 2.685 309 K HA 0.328 4.648 4.320 0.000 0.000 0.290 309 K C -1.828 174.820 176.600 0.081 0.000 1.018 309 K CA -0.219 56.066 56.287 -0.004 0.000 0.860 309 K CB 2.025 34.470 32.500 -0.092 0.000 1.498 309 K HN 0.022 nan 8.250 nan 0.000 0.390 310 S N 0.131 115.844 115.700 0.021 0.000 2.547 310 S HA 0.630 5.100 4.470 0.000 0.000 0.270 310 S C -1.521 173.066 174.600 -0.021 0.000 1.150 310 S CA -0.843 57.361 58.200 0.008 0.000 0.850 310 S CB 1.881 65.055 63.200 -0.044 0.000 1.118 310 S HN 0.697 nan 8.310 nan 0.000 0.461 311 E N 0.606 120.794 120.200 -0.020 0.000 2.407 311 E HA 0.524 4.874 4.350 0.000 0.000 0.279 311 E C -1.773 174.815 176.600 -0.020 0.000 1.012 311 E CA -1.071 55.316 56.400 -0.022 0.000 0.800 311 E CB 1.227 30.917 29.700 -0.017 0.000 1.276 311 E HN 0.656 nan 8.360 nan 0.000 0.452 312 Q N 1.234 121.030 119.800 -0.006 0.000 2.309 312 Q HA 0.693 5.033 4.340 0.000 0.000 0.264 312 Q C -0.944 175.070 176.000 0.024 0.000 1.008 312 Q CA -0.709 55.100 55.803 0.009 0.000 0.853 312 Q CB 2.320 31.060 28.738 0.004 0.000 1.314 312 Q HN 0.444 nan 8.270 nan 0.000 0.448 313 L N 1.775 123.026 121.223 0.047 0.000 2.465 313 L HA 0.568 4.908 4.340 0.000 0.000 0.257 313 L C -1.299 175.624 176.870 0.088 0.000 0.988 313 L CA -0.728 54.141 54.840 0.048 0.000 0.827 313 L CB 1.880 43.948 42.059 0.015 0.000 1.397 313 L HN 0.412 nan 8.230 nan 0.000 0.410 314 L N 0.812 122.079 121.223 0.073 0.000 2.334 314 L HA 0.802 5.142 4.340 0.000 0.000 0.276 314 L C -0.256 176.671 176.870 0.094 0.000 1.014 314 L CA -0.369 54.525 54.840 0.090 0.000 0.815 314 L CB 1.987 44.075 42.059 0.048 0.000 1.268 314 L HN 0.536 nan 8.230 nan 0.000 0.428 315 T N 0.477 115.109 114.554 0.130 0.000 2.952 315 T HA 0.466 4.816 4.350 0.000 0.000 0.305 315 T C 0.710 175.488 174.700 0.130 0.000 1.064 315 T CA 0.150 62.311 62.100 0.102 0.000 1.008 315 T CB 1.802 70.686 68.868 0.028 0.000 1.078 315 T HN 0.664 nan 8.240 nan 0.000 0.459 316 A N 3.054 125.949 122.820 0.125 0.000 2.084 316 A HA 0.232 4.552 4.320 0.000 0.000 0.221 316 A C 1.237 178.884 177.584 0.104 0.000 1.161 316 A CA 1.510 53.630 52.037 0.137 0.000 0.653 316 A CB -0.286 18.787 19.000 0.122 0.000 0.802 316 A HN 0.778 nan 8.150 nan 0.000 0.457 317 S N -3.133 112.618 115.700 0.086 0.000 2.607 317 S HA 0.418 4.888 4.470 0.000 0.000 0.273 317 S C 0.167 174.817 174.600 0.083 0.000 1.148 317 S CA -0.229 58.016 58.200 0.074 0.000 0.833 317 S CB 1.596 64.821 63.200 0.042 0.000 1.130 317 S HN 0.348 nan 8.310 nan 0.000 0.470 318 E N 0.650 120.911 120.200 0.101 0.000 2.400 318 E HA 0.112 4.462 4.350 0.000 0.000 0.195 318 E C 1.622 178.230 176.600 0.014 0.000 1.012 318 E CA 0.159 56.641 56.400 0.137 0.000 0.875 318 E CB 0.114 29.925 29.700 0.185 0.000 0.859 318 E HN 0.529 nan 8.360 nan 0.000 0.498 319 R N 0.519 121.021 120.500 0.002 0.000 2.103 319 R HA -0.118 4.222 4.340 0.000 0.000 0.242 319 R C 1.836 178.091 176.300 -0.076 0.000 1.142 319 R CA 1.837 57.923 56.100 -0.023 0.000 0.960 319 R CB -0.375 29.922 30.300 -0.006 0.000 0.858 319 R HN 0.254 nan 8.270 nan 0.000 0.439 320 N N 0.714 119.355 118.700 -0.098 0.000 2.588 320 N HA -0.149 4.591 4.740 0.000 0.000 0.190 320 N C -0.064 175.293 175.510 -0.256 0.000 1.094 320 N CA -0.095 52.866 53.050 -0.148 0.000 0.921 320 N CB -0.092 38.308 38.487 -0.146 0.000 0.959 320 N HN 0.018 nan 8.380 nan 0.000 0.448 321 L N 1.677 122.721 121.223 -0.299 0.000 2.505 321 L HA 0.131 4.471 4.340 0.000 0.000 0.279 321 L C -0.450 176.219 176.870 -0.335 0.000 1.211 321 L CA 0.857 55.463 54.840 -0.391 0.000 1.059 321 L CB -0.747 41.133 42.059 -0.299 0.000 1.340 321 L HN -0.034 nan 8.230 nan 0.000 0.447 322 D N 2.126 122.296 120.400 -0.383 0.000 2.692 322 D HA 0.295 4.935 4.640 0.000 0.000 0.303 322 D C -1.004 175.016 176.300 -0.467 0.000 1.278 322 D CA -0.393 53.349 54.000 -0.428 0.000 0.852 322 D CB 1.065 41.758 40.800 -0.178 0.000 1.375 322 D HN 0.009 nan 8.370 nan 0.000 0.453 323 F N 0.891 120.850 119.950 0.015 0.000 2.370 323 F HA 0.481 5.008 4.527 0.000 0.000 0.324 323 F C 1.058 176.898 175.800 0.066 0.000 1.116 323 F CA -0.370 57.661 58.000 0.052 0.000 1.123 323 F CB 0.719 39.762 39.000 0.072 0.000 1.238 323 F HN 0.019 nan 8.300 nan 0.000 0.536 324 R N 1.457 122.156 120.500 0.331 0.000 2.513 324 R HA 0.302 4.642 4.340 0.000 0.000 0.301 324 R C -1.901 174.543 176.300 0.239 0.000 0.968 324 R CA -0.709 55.540 56.100 0.247 0.000 0.872 324 R CB 1.299 31.753 30.300 0.256 0.000 1.177 324 R HN 0.651 nan 8.270 nan 0.000 0.444 325 D N 4.818 125.326 120.400 0.181 0.000 2.329 325 D HA 0.131 4.771 4.640 0.000 0.000 0.232 325 D C 0.821 177.202 176.300 0.135 0.000 1.088 325 D CA -0.417 53.684 54.000 0.168 0.000 0.835 325 D CB 1.322 42.218 40.800 0.160 0.000 1.078 325 D HN 0.618 nan 8.370 nan 0.000 0.495 326 L N 3.518 124.785 121.223 0.073 0.000 2.700 326 L HA -0.082 4.258 4.340 0.000 0.000 0.240 326 L C 0.587 177.359 176.870 -0.165 0.000 1.162 326 L CA 0.529 55.322 54.840 -0.078 0.000 0.874 326 L CB -0.241 41.685 42.059 -0.221 0.000 1.001 326 L HN 0.567 nan 8.230 nan 0.000 0.447 327 Y N -2.057 118.241 120.300 -0.004 0.000 2.535 327 Y HA 0.102 4.652 4.550 0.000 0.000 0.266 327 Y C 1.046 176.948 175.900 0.004 0.000 1.088 327 Y CA -0.466 57.629 58.100 -0.007 0.000 1.285 327 Y CB 0.448 38.904 38.460 -0.007 0.000 1.166 327 Y HN -0.014 nan 8.280 nan 0.000 0.525 328 D N 1.050 121.555 120.400 0.173 0.000 2.339 328 D HA 0.139 4.779 4.640 0.000 0.000 0.241 328 D C -2.077 174.267 176.300 0.074 0.000 1.183 328 D CA -2.289 51.776 54.000 0.109 0.000 0.859 328 D CB 1.533 42.394 40.800 0.102 0.000 1.067 328 D HN 0.023 nan 8.370 nan 0.000 0.484 329 P HA -0.023 nan 4.420 nan 0.000 0.225 329 P C 0.803 178.126 177.300 0.038 0.000 1.148 329 P CA 0.708 63.832 63.100 0.039 0.000 0.779 329 P CB 0.394 32.113 31.700 0.032 0.000 0.780 330 R N -0.823 119.703 120.500 0.043 0.000 2.240 330 R HA 0.016 4.356 4.340 0.000 0.000 0.203 330 R C 0.594 176.920 176.300 0.043 0.000 1.011 330 R CA 0.788 56.910 56.100 0.037 0.000 1.007 330 R CB -0.539 29.783 30.300 0.036 0.000 0.911 330 R HN 0.122 nan 8.270 nan 0.000 0.468 331 D N 0.168 120.603 120.400 0.058 0.000 2.538 331 D HA 0.041 4.681 4.640 0.000 0.000 0.234 331 D C 0.620 176.961 176.300 0.069 0.000 1.191 331 D CA 0.232 54.274 54.000 0.069 0.000 0.828 331 D CB 0.345 41.205 40.800 0.100 0.000 0.981 331 D HN 0.127 nan 8.370 nan 0.000 0.490 332 K N 0.557 120.987 120.400 0.051 0.000 2.007 332 K HA 0.024 4.344 4.320 0.000 0.000 0.206 332 K C 1.790 178.417 176.600 0.045 0.000 1.047 332 K CA 0.961 57.279 56.287 0.051 0.000 0.937 332 K CB 0.121 32.643 32.500 0.037 0.000 0.718 332 K HN 0.059 nan 8.250 nan 0.000 0.438 333 A N 1.246 124.080 122.820 0.024 0.000 2.238 333 A HA 0.012 4.332 4.320 0.000 0.000 0.208 333 A C 0.243 177.807 177.584 -0.033 0.000 1.177 333 A CA 0.344 52.382 52.037 0.002 0.000 0.804 333 A CB -0.052 18.949 19.000 0.001 0.000 0.823 333 A HN 0.046 nan 8.150 nan 0.000 0.482 334 K N 0.114 120.503 120.400 -0.019 0.000 2.379 334 K HA 0.404 4.724 4.320 0.000 0.000 0.284 334 K C 0.763 177.308 176.600 -0.091 0.000 1.044 334 K CA -0.095 56.158 56.287 -0.057 0.000 0.974 334 K CB 0.775 33.275 32.500 -0.001 0.000 0.962 334 K HN 0.291 nan 8.250 nan 0.000 0.474 335 L N 2.969 124.070 121.223 -0.204 0.000 2.023 335 L HA -0.041 4.300 4.340 0.000 0.000 0.205 335 L C 0.464 177.163 176.870 -0.284 0.000 1.073 335 L CA 0.814 55.490 54.840 -0.274 0.000 0.745 335 L CB -0.353 41.453 42.059 -0.422 0.000 0.900 335 L HN 0.464 nan 8.230 nan 0.000 0.435 336 L N 0.177 121.272 121.223 -0.214 0.000 2.433 336 L HA 0.096 4.436 4.340 0.000 0.000 0.275 336 L C 0.201 177.215 176.870 0.240 0.000 1.128 336 L CA -0.474 54.358 54.840 -0.013 0.000 0.875 336 L CB -0.331 41.689 42.059 -0.064 0.000 1.171 336 L HN -0.003 nan 8.230 nan 0.000 0.463 337 Y N 2.674 123.212 120.300 0.396 0.000 2.697 337 Y HA 0.023 4.573 4.550 0.000 0.000 0.471 337 Y C 1.511 177.572 175.900 0.268 0.000 1.418 337 Y CA -0.651 57.575 58.100 0.210 0.000 2.076 337 Y CB 0.066 38.506 38.460 -0.033 0.000 1.805 337 Y HN 0.760 nan 8.280 nan 0.000 0.660 338 N N -2.919 115.982 118.700 0.336 0.000 1.973 338 N HA -0.027 4.713 4.740 0.000 0.000 0.219 338 N C -0.230 175.360 175.510 0.135 0.000 1.447 338 N CA 0.150 53.324 53.050 0.206 0.000 0.825 338 N CB -0.298 38.261 38.487 0.120 0.000 1.096 338 N HN 0.426 nan 8.380 nan 0.000 0.595 339 N N 0.627 119.389 118.700 0.103 0.000 2.441 339 N HA 0.218 4.958 4.740 0.000 0.000 0.257 339 N C 0.493 176.030 175.510 0.045 0.000 1.058 339 N CA 0.289 53.377 53.050 0.063 0.000 0.853 339 N CB 0.459 38.954 38.487 0.012 0.000 1.694 339 N HN 0.061 nan 8.380 nan 0.000 0.542 340 L N 1.181 122.385 121.223 -0.032 0.000 4.625 340 L HA -0.236 4.104 4.340 0.000 0.000 0.428 340 L C 0.157 177.024 176.870 -0.005 0.000 1.129 340 L CA 1.002 55.853 54.840 0.020 0.000 0.978 340 L CB -1.283 40.783 42.059 0.012 0.000 2.043 340 L HN 0.243 nan 8.230 nan 0.000 0.847 341 D N -0.841 119.500 120.400 -0.098 0.000 2.183 341 D HA 0.071 4.711 4.640 0.000 0.000 0.203 341 D C 2.073 178.220 176.300 -0.254 0.000 0.969 341 D CA 1.202 55.134 54.000 -0.112 0.000 0.842 341 D CB 0.035 40.780 40.800 -0.092 0.000 0.957 341 D HN 0.576 nan 8.370 nan 0.000 0.484 342 A N -0.305 122.210 122.820 -0.509 0.000 2.178 342 A HA -0.110 4.210 4.320 0.000 0.000 0.218 342 A C 0.957 177.985 177.584 -0.927 0.000 1.157 342 A CA 0.796 52.354 52.037 -0.798 0.000 0.689 342 A CB -0.580 17.738 19.000 -1.137 0.000 0.787 342 A HN 0.191 nan 8.150 nan 0.000 0.465 343 F N -1.689 118.172 119.950 -0.148 0.000 2.698 343 F HA 0.439 4.966 4.527 0.000 0.000 0.304 343 F C 1.652 177.416 175.800 -0.059 0.000 1.108 343 F CA 0.030 57.970 58.000 -0.100 0.000 1.263 343 F CB 0.147 39.083 39.000 -0.108 0.000 1.013 343 F HN 0.260 nan 8.300 nan 0.000 0.532 344 G N 0.614 109.432 108.800 0.030 0.000 2.225 344 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 344 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 344 G C 0.225 175.168 174.900 0.072 0.000 0.988 344 G CA -0.017 45.108 45.100 0.041 0.000 0.625 344 G HN 0.155 nan 8.290 nan 0.000 0.527 345 I N 2.612 123.243 120.570 0.102 0.000 2.329 345 I HA 0.355 4.525 4.170 0.000 0.000 0.295 345 I C 0.732 176.966 176.117 0.195 0.000 1.109 345 I CA -0.209 61.178 61.300 0.145 0.000 1.297 345 I CB 0.004 38.055 38.000 0.084 0.000 1.433 345 I HN 0.026 nan 8.210 nan 0.000 0.509 346 M N 5.162 124.875 119.600 0.187 0.000 2.274 346 M HA 0.206 4.686 4.480 0.000 0.000 0.344 346 M C 0.788 177.140 176.300 0.087 0.000 1.161 346 M CA 0.124 55.497 55.300 0.122 0.000 1.126 346 M CB 0.380 33.012 32.600 0.053 0.000 1.522 346 M HN 0.491 nan 8.290 nan 0.000 0.461 347 D N -0.373 120.043 120.400 0.026 0.000 3.059 347 D HA -0.252 4.388 4.640 0.000 0.000 0.220 347 D C -0.779 175.450 176.300 -0.119 0.000 1.169 347 D CA 1.104 55.067 54.000 -0.061 0.000 0.902 347 D CB -2.031 38.692 40.800 -0.127 0.000 1.116 347 D HN 0.574 nan 8.370 nan 0.000 0.417 348 Y N 0.667 120.985 120.300 0.030 0.000 2.299 348 Y HA 0.411 4.961 4.550 0.000 0.000 0.326 348 Y C 1.426 177.352 175.900 0.044 0.000 1.164 348 Y CA 0.255 58.382 58.100 0.045 0.000 1.234 348 Y CB 1.397 39.894 38.460 0.061 0.000 1.219 348 Y HN -0.260 nan 8.280 nan 0.000 0.497 349 T N 3.850 118.518 114.554 0.189 0.000 2.893 349 T HA 0.327 4.677 4.350 0.000 0.000 0.291 349 T C -0.476 174.300 174.700 0.127 0.000 1.028 349 T CA -0.937 61.233 62.100 0.117 0.000 0.995 349 T CB 1.111 70.009 68.868 0.051 0.000 1.051 349 T HN 0.464 nan 8.240 nan 0.000 0.470 350 L N 2.508 123.774 121.223 0.071 0.000 2.660 350 L HA -0.010 4.330 4.340 0.000 0.000 0.272 350 L C 1.465 178.350 176.870 0.026 0.000 1.194 350 L CA 0.451 55.308 54.840 0.029 0.000 0.945 350 L CB 0.440 42.390 42.059 -0.182 0.000 1.212 350 L HN 0.871 nan 8.230 nan 0.000 0.490 351 T N 2.762 117.381 114.554 0.108 0.000 3.035 351 T HA -0.025 4.325 4.350 0.000 0.000 0.268 351 T C 1.362 176.099 174.700 0.062 0.000 1.109 351 T CA 0.971 63.131 62.100 0.100 0.000 1.119 351 T CB -0.083 68.886 68.868 0.168 0.000 0.900 351 T HN 1.029 nan 8.240 nan 0.000 0.503 352 G N 1.158 109.985 108.800 0.045 0.000 2.159 352 G HA2 -0.229 3.731 3.960 0.000 0.000 0.256 352 G HA3 -0.229 3.731 3.960 0.000 0.000 0.256 352 G C -0.090 174.903 174.900 0.155 0.000 0.977 352 G CA 0.014 45.138 45.100 0.040 0.000 0.652 352 G HN 0.443 nan 8.290 nan 0.000 0.531 353 K N 0.177 120.704 120.400 0.212 0.000 2.358 353 K HA 0.691 5.011 4.320 0.000 0.000 0.260 353 K C 0.008 176.872 176.600 0.441 0.000 0.956 353 K CA -0.368 56.067 56.287 0.247 0.000 0.834 353 K CB 2.507 35.060 32.500 0.088 0.000 1.102 353 K HN 0.811 nan 8.250 nan 0.000 0.431 354 V N -1.067 119.045 119.914 0.330 0.000 2.709 354 V HA 0.545 4.665 4.120 0.000 0.000 0.308 354 V C -0.582 175.628 176.094 0.194 0.000 1.062 354 V CA -0.842 61.600 62.300 0.236 0.000 0.901 354 V CB 1.952 33.846 31.823 0.118 0.000 1.003 354 V HN 0.742 nan 8.190 nan 0.000 0.425 355 E N 2.511 122.792 120.200 0.134 0.000 2.063 355 E HA 0.299 4.649 4.350 0.000 0.000 0.265 355 E C -1.353 175.242 176.600 -0.008 0.000 0.919 355 E CA -0.415 56.052 56.400 0.112 0.000 0.756 355 E CB 0.999 30.806 29.700 0.178 0.000 1.120 355 E HN 0.871 nan 8.360 nan 0.000 0.414 356 D N 3.670 124.047 120.400 -0.038 0.000 2.428 356 D HA 0.003 4.643 4.640 0.000 0.000 0.221 356 D C 1.014 177.231 176.300 -0.137 0.000 1.123 356 D CA -0.291 53.600 54.000 -0.181 0.000 0.869 356 D CB 0.480 41.032 40.800 -0.413 0.000 1.032 356 D HN 0.593 nan 8.370 nan 0.000 0.506 357 N N 3.826 122.480 118.700 -0.076 0.000 2.588 357 N HA -0.226 4.514 4.740 0.000 0.000 0.190 357 N C 0.248 175.799 175.510 0.068 0.000 1.094 357 N CA 0.446 53.498 53.050 0.004 0.000 0.921 357 N CB -0.197 38.278 38.487 -0.019 0.000 0.959 357 N HN 0.561 nan 8.380 nan 0.000 0.448 358 H N -0.708 118.344 119.070 -0.030 0.000 4.210 358 H HA -0.168 4.388 4.556 0.000 0.000 0.165 358 H C -0.507 174.783 175.328 -0.063 0.000 0.866 358 H CA 1.627 57.652 56.048 -0.038 0.000 1.239 358 H CB -1.702 28.049 29.762 -0.019 0.000 0.978 358 H HN 0.453 nan 8.280 nan 0.000 0.391 359 D N 1.760 122.169 120.400 0.015 0.000 2.402 359 D HA -0.031 4.609 4.640 0.000 0.000 0.268 359 D C 1.141 177.393 176.300 -0.081 0.000 1.294 359 D CA 0.433 54.417 54.000 -0.026 0.000 0.945 359 D CB 0.273 41.048 40.800 -0.042 0.000 1.112 359 D HN 0.238 nan 8.370 nan 0.000 0.517 360 D N 1.920 122.281 120.400 -0.064 0.000 2.218 360 D HA -0.160 4.480 4.640 0.000 0.000 0.204 360 D C 1.891 178.113 176.300 -0.129 0.000 0.976 360 D CA 1.727 55.665 54.000 -0.104 0.000 0.853 360 D CB 0.288 41.051 40.800 -0.061 0.000 0.939 360 D HN 0.591 nan 8.370 nan 0.000 0.481 361 T N -2.756 111.740 114.554 -0.097 0.000 2.937 361 T HA -0.068 4.282 4.350 0.000 0.000 0.260 361 T C 1.035 175.667 174.700 -0.113 0.000 1.051 361 T CA 0.322 62.366 62.100 -0.093 0.000 1.141 361 T CB -0.015 68.814 68.868 -0.064 0.000 0.879 361 T HN -0.118 nan 8.240 nan 0.000 0.459 362 N N 1.469 120.102 118.700 -0.112 0.000 2.904 362 N HA 0.253 4.993 4.740 0.000 0.000 0.257 362 N C -1.092 174.328 175.510 -0.150 0.000 1.363 362 N CA -0.523 52.457 53.050 -0.116 0.000 0.856 362 N CB 0.306 38.746 38.487 -0.078 0.000 1.166 362 N HN 0.027 nan 8.380 nan 0.000 0.499 363 R N 2.557 122.914 120.500 -0.239 0.000 2.351 363 R HA 0.263 4.603 4.340 0.000 0.000 0.321 363 R C -0.339 175.846 176.300 -0.191 0.000 1.182 363 R CA -0.053 55.857 56.100 -0.317 0.000 1.011 363 R CB -0.460 29.400 30.300 -0.734 0.000 1.048 363 R HN 0.524 nan 8.270 nan 0.000 0.490 364 I N 5.084 125.578 120.570 -0.127 0.000 2.355 364 I HA 0.292 4.462 4.170 0.000 0.000 0.288 364 I C 0.078 176.141 176.117 -0.091 0.000 0.999 364 I CA -0.664 60.581 61.300 -0.091 0.000 1.163 364 I CB 1.477 39.425 38.000 -0.087 0.000 1.316 364 I HN 0.117 nan 8.210 nan 0.000 0.454 365 I N 5.220 125.736 120.570 -0.089 0.000 2.377 365 I HA 0.276 4.446 4.170 0.000 0.000 0.293 365 I C 0.180 176.161 176.117 -0.227 0.000 0.987 365 I CA -0.365 60.858 61.300 -0.129 0.000 1.185 365 I CB 1.614 39.546 38.000 -0.113 0.000 1.341 365 I HN 0.456 nan 8.210 nan 0.000 0.455 366 T N 5.768 120.178 114.554 -0.240 0.000 2.853 366 T HA 0.355 4.705 4.350 0.000 0.000 0.317 366 T C 0.120 174.529 174.700 -0.486 0.000 1.059 366 T CA -0.366 61.499 62.100 -0.393 0.000 0.954 366 T CB 0.799 69.426 68.868 -0.402 0.000 0.994 366 T HN 0.230 nan 8.240 nan 0.000 0.479 367 V N 4.980 124.617 119.914 -0.461 0.000 2.389 367 V HA 0.238 4.358 4.120 0.000 0.000 0.264 367 V C -0.316 175.654 176.094 -0.207 0.000 1.049 367 V CA -0.802 61.352 62.300 -0.244 0.000 0.932 367 V CB -0.565 31.120 31.823 -0.230 0.000 1.011 367 V HN 0.704 nan 8.190 nan 0.000 0.475 368 Y N 5.037 125.394 120.300 0.095 0.000 2.319 368 Y HA 0.569 5.119 4.550 0.000 0.000 0.328 368 Y C 0.335 176.326 175.900 0.151 0.000 1.133 368 Y CA -0.067 58.096 58.100 0.105 0.000 1.265 368 Y CB 1.119 39.630 38.460 0.084 0.000 1.218 368 Y HN 0.556 nan 8.280 nan 0.000 0.508 369 M N 1.765 121.553 119.600 0.315 0.000 2.433 369 M HA 0.661 5.141 4.480 0.000 0.000 0.290 369 M C -0.451 176.088 176.300 0.398 0.000 1.173 369 M CA -0.232 55.258 55.300 0.315 0.000 0.905 369 M CB 2.405 35.169 32.600 0.273 0.000 1.692 369 M HN 0.772 nan 8.290 nan 0.000 0.462 370 G N 1.944 110.957 108.800 0.356 0.000 2.730 370 G HA2 0.657 4.617 3.960 0.000 0.000 0.289 370 G HA3 0.657 4.617 3.960 0.000 0.000 0.289 370 G C -1.653 173.264 174.900 0.028 0.000 1.341 370 G CA -0.647 44.602 45.100 0.249 0.000 0.932 370 G HN 0.557 nan 8.290 nan 0.000 0.481 371 K N -0.341 119.957 120.400 -0.170 0.000 2.149 371 K HA 0.356 4.676 4.320 0.000 0.000 0.245 371 K C 1.317 177.838 176.600 -0.132 0.000 1.024 371 K CA -0.281 55.823 56.287 -0.304 0.000 0.899 371 K CB 0.475 32.804 32.500 -0.284 0.000 1.038 371 K HN 0.677 nan 8.250 nan 0.000 0.496 372 R N 0.000 120.425 120.500 -0.124 0.000 2.786 372 R HA 0.000 4.340 4.340 0.000 0.000 0.208 372 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 372 R CB 0.000 30.267 30.300 -0.056 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535