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 1dap_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTNIRVAIVG YGNLGRSVEK LIAKQPDMDL VGIFSRRATL DTKTPVFDVA DATA SEQUENCE DVDKHADDVD VLFLCMGSAT DIPEQAPKFA QFACTVDTYD NHRDIPRHRQ DATA SEQUENCE VMNEAATAAG NVALVSTGWD PGMFSINRVY AAAVLAEHQQ HTFWGPGLSQ DATA SEQUENCE GHSDALRRIP GVQKAVQYTL PSEDALEKAR RGEAGDLTGK QTHKRQCFVV DATA SEQUENCE ADAADHERIE NDIRTMPDYF VGYEVEVNFI DEATFDSEHT GMPHGGHVIT DATA SEQUENCE TGDTGGFNHT VEYILKLDRN PDFTASSQIA FGRAAHRMKQ QGQSGAFTVL DATA SEQUENCE EVAPYLLSPE NLDDLIARDV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 T N -0.641 113.945 114.554 0.054 0.000 9.025 2 T HA -0.466 3.884 4.350 -0.000 0.000 0.320 2 T C 1.073 175.788 174.700 0.025 0.000 1.503 2 T CA 2.918 65.059 62.100 0.069 0.000 1.991 2 T CB -1.762 67.161 68.868 0.092 0.000 2.352 2 T HN 2.127 nan 8.240 nan 0.000 0.878 3 N N 1.549 120.258 118.700 0.016 0.000 2.701 3 N HA -0.128 4.612 4.740 -0.000 0.000 0.257 3 N C -0.329 175.160 175.510 -0.035 0.000 0.969 3 N CA 0.747 53.798 53.050 0.001 0.000 0.786 3 N CB -1.685 36.809 38.487 0.012 0.000 0.917 3 N HN 0.813 nan 8.380 nan 0.000 0.541 4 I N 0.327 120.839 120.570 -0.097 0.000 3.352 4 I HA -0.288 3.882 4.170 -0.000 0.000 0.344 4 I C 0.802 176.836 176.117 -0.138 0.000 1.229 4 I CA 1.055 62.197 61.300 -0.263 0.000 1.458 4 I CB 0.001 37.781 38.000 -0.367 0.000 1.321 4 I HN 0.183 nan 8.210 nan 0.000 0.494 5 R N 6.167 126.594 120.500 -0.121 0.000 2.248 5 R HA 0.393 4.733 4.340 -0.000 0.000 0.328 5 R C -0.291 175.992 176.300 -0.029 0.000 1.067 5 R CA -0.420 55.661 56.100 -0.031 0.000 0.924 5 R CB 0.851 31.151 30.300 0.001 0.000 1.013 5 R HN 0.587 nan 8.270 nan 0.000 0.454 6 V N -0.416 119.517 119.914 0.031 0.000 2.919 6 V HA 0.997 5.117 4.120 -0.000 0.000 0.316 6 V C -0.340 175.835 176.094 0.135 0.000 1.077 6 V CA -0.920 61.407 62.300 0.044 0.000 0.977 6 V CB 1.947 33.883 31.823 0.188 0.000 1.039 6 V HN 0.804 nan 8.190 nan 0.000 0.441 7 A N 2.887 125.796 122.820 0.148 0.000 2.566 7 A HA 0.910 5.230 4.320 -0.000 0.000 0.292 7 A C -1.052 176.705 177.584 0.288 0.000 1.112 7 A CA -0.844 51.339 52.037 0.243 0.000 0.707 7 A CB 1.665 20.873 19.000 0.347 0.000 1.302 7 A HN 0.946 nan 8.150 nan 0.000 0.409 8 I N 0.978 121.724 120.570 0.293 0.000 2.378 8 I HA 0.426 4.596 4.170 -0.000 0.000 0.291 8 I C -0.889 175.368 176.117 0.234 0.000 0.992 8 I CA -0.868 60.599 61.300 0.278 0.000 1.154 8 I CB 1.914 40.067 38.000 0.255 0.000 1.315 8 I HN 0.271 nan 8.210 nan 0.000 0.448 9 V N 5.368 125.360 119.914 0.129 0.000 2.328 9 V HA 0.764 4.884 4.120 -0.000 0.000 0.278 9 V C 0.321 176.452 176.094 0.060 0.000 1.021 9 V CA -0.411 61.915 62.300 0.043 0.000 0.838 9 V CB 0.807 32.454 31.823 -0.294 0.000 0.999 9 V HN 1.062 nan 8.190 nan 0.000 0.447 10 G N 4.020 112.896 108.800 0.128 0.000 3.355 10 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.686 10 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.686 10 G C -1.097 173.916 174.900 0.188 0.000 1.097 10 G CA -0.686 44.493 45.100 0.133 0.000 0.881 10 G HN 0.868 nan 8.290 nan 0.000 0.550 11 Y N 3.234 123.555 120.300 0.036 0.000 2.696 11 Y HA 0.537 5.086 4.550 -0.000 0.000 0.378 11 Y C 1.141 177.055 175.900 0.023 0.000 1.012 11 Y CA 0.302 58.416 58.100 0.024 0.000 1.396 11 Y CB 0.076 38.543 38.460 0.011 0.000 1.415 11 Y HN 0.857 nan 8.280 nan 0.000 0.569 12 G N 0.648 109.385 108.800 -0.106 0.000 2.695 12 G HA2 0.018 3.978 3.960 -0.000 0.000 0.213 12 G HA3 0.018 3.978 3.960 -0.000 0.000 0.213 12 G C 0.727 175.501 174.900 -0.209 0.000 1.406 12 G CA -0.445 44.586 45.100 -0.115 0.000 1.049 12 G HN 0.333 nan 8.290 nan 0.000 0.573 13 N N -0.672 117.959 118.700 -0.114 0.000 2.043 13 N HA -0.141 4.599 4.740 -0.000 0.000 0.193 13 N C 2.191 177.635 175.510 -0.109 0.000 1.037 13 N CA 1.126 54.114 53.050 -0.103 0.000 0.851 13 N CB -0.463 38.005 38.487 -0.031 0.000 1.027 13 N HN 0.246 nan 8.380 nan 0.000 0.422 14 L N 1.394 122.578 121.223 -0.065 0.000 1.970 14 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 14 L C 2.281 179.097 176.870 -0.091 0.000 1.071 14 L CA 2.102 56.915 54.840 -0.045 0.000 0.751 14 L CB -1.366 40.690 42.059 -0.005 0.000 0.889 14 L HN 0.202 nan 8.230 nan 0.000 0.432 15 G N -0.843 107.891 108.800 -0.110 0.000 2.507 15 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.221 15 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.221 15 G C 1.712 176.478 174.900 -0.223 0.000 1.119 15 G CA 1.032 46.068 45.100 -0.106 0.000 0.751 15 G HN 0.464 nan 8.290 nan 0.000 0.574 16 R N 0.073 120.332 120.500 -0.402 0.000 2.093 16 R HA 0.082 4.421 4.340 -0.000 0.000 0.224 16 R C 2.870 179.090 176.300 -0.133 0.000 1.101 16 R CA 1.037 56.912 56.100 -0.375 0.000 0.979 16 R CB -0.343 29.712 30.300 -0.409 0.000 0.877 16 R HN 0.278 nan 8.270 nan 0.000 0.441 17 S N 0.561 116.191 115.700 -0.116 0.000 2.383 17 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 17 S C 2.074 176.621 174.600 -0.088 0.000 1.026 17 S CA 0.881 59.035 58.200 -0.076 0.000 0.981 17 S CB 0.006 63.172 63.200 -0.056 0.000 0.818 17 S HN 0.058 nan 8.310 nan 0.000 0.472 18 V N 1.634 121.481 119.914 -0.112 0.000 2.270 18 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 18 V C 2.431 178.462 176.094 -0.104 0.000 1.043 18 V CA 1.974 64.169 62.300 -0.176 0.000 1.014 18 V CB -0.616 31.061 31.823 -0.244 0.000 0.645 18 V HN 0.543 nan 8.190 nan 0.000 0.447 19 E N 0.868 121.058 120.200 -0.017 0.000 2.065 19 E HA -0.363 3.987 4.350 -0.000 0.000 0.201 19 E C 2.273 178.882 176.600 0.016 0.000 1.016 19 E CA 2.362 58.790 56.400 0.048 0.000 0.818 19 E CB -0.262 29.530 29.700 0.152 0.000 0.749 19 E HN 0.641 nan 8.360 nan 0.000 0.453 20 K N 0.295 120.696 120.400 0.001 0.000 2.147 20 K HA -0.132 4.187 4.320 -0.000 0.000 0.205 20 K C 2.098 178.685 176.600 -0.023 0.000 1.049 20 K CA 1.373 57.657 56.287 -0.006 0.000 0.936 20 K CB -0.109 32.385 32.500 -0.010 0.000 0.722 20 K HN 0.252 nan 8.250 nan 0.000 0.446 21 L N 0.711 121.905 121.223 -0.047 0.000 2.375 21 L HA 0.044 4.384 4.340 -0.000 0.000 0.215 21 L C 2.262 179.101 176.870 -0.051 0.000 1.108 21 L CA 0.144 54.950 54.840 -0.057 0.000 0.830 21 L CB -0.178 41.830 42.059 -0.085 0.000 0.959 21 L HN 0.157 nan 8.230 nan 0.000 0.457 22 I N 0.729 121.270 120.570 -0.049 0.000 2.264 22 I HA -0.327 3.842 4.170 -0.000 0.000 0.248 22 I C 2.747 178.864 176.117 -0.001 0.000 1.111 22 I CA 1.251 62.540 61.300 -0.019 0.000 1.382 22 I CB -0.373 37.633 38.000 0.011 0.000 1.060 22 I HN 0.255 nan 8.210 nan 0.000 0.418 23 A N 0.441 123.260 122.820 -0.002 0.000 2.076 23 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 23 A C 2.059 179.642 177.584 -0.002 0.000 1.160 23 A CA 1.478 53.517 52.037 0.002 0.000 0.653 23 A CB -0.372 18.629 19.000 0.001 0.000 0.801 23 A HN 0.391 nan 8.150 nan 0.000 0.455 24 K N -0.247 120.147 120.400 -0.010 0.000 2.410 24 K HA 0.104 4.424 4.320 -0.000 0.000 0.200 24 K C -0.364 176.230 176.600 -0.010 0.000 1.023 24 K CA -0.053 56.227 56.287 -0.011 0.000 1.149 24 K CB 0.291 32.781 32.500 -0.018 0.000 0.859 24 K HN 0.420 nan 8.250 nan 0.000 0.514 25 Q N 0.654 120.451 119.800 -0.005 0.000 2.245 25 Q HA 0.168 4.508 4.340 -0.000 0.000 0.256 25 Q C -1.778 174.227 176.000 0.008 0.000 0.942 25 Q CA -2.043 53.761 55.803 0.001 0.000 0.896 25 Q CB 1.231 29.974 28.738 0.009 0.000 1.272 25 Q HN -0.035 nan 8.270 nan 0.000 0.442 26 P HA -0.043 nan 4.420 nan 0.000 0.227 26 P C -0.090 177.220 177.300 0.017 0.000 1.161 26 P CA 0.870 63.977 63.100 0.012 0.000 0.788 26 P CB 0.552 32.259 31.700 0.012 0.000 0.822 27 D N -1.455 118.957 120.400 0.020 0.000 2.650 27 D HA 0.175 4.815 4.640 -0.000 0.000 0.265 27 D C 0.274 176.586 176.300 0.020 0.000 1.339 27 D CA -0.025 53.988 54.000 0.022 0.000 0.816 27 D CB -0.279 40.538 40.800 0.029 0.000 1.091 27 D HN 0.152 nan 8.370 nan 0.000 0.483 28 M N 0.284 119.899 119.600 0.026 0.000 2.457 28 M HA 0.378 4.858 4.480 -0.000 0.000 0.300 28 M C -1.418 174.904 176.300 0.037 0.000 1.141 28 M CA -0.665 54.656 55.300 0.034 0.000 0.901 28 M CB 2.684 35.327 32.600 0.073 0.000 1.687 28 M HN -0.297 nan 8.290 nan 0.000 0.449 29 D N 2.820 123.241 120.400 0.036 0.000 2.308 29 D HA 0.379 5.019 4.640 -0.000 0.000 0.242 29 D C -0.868 175.472 176.300 0.068 0.000 1.059 29 D CA -0.323 53.703 54.000 0.043 0.000 0.830 29 D CB 2.384 43.204 40.800 0.033 0.000 1.161 29 D HN 0.511 nan 8.370 nan 0.000 0.494 30 L N 3.126 124.391 121.223 0.071 0.000 2.325 30 L HA 0.063 4.403 4.340 -0.000 0.000 0.284 30 L C 1.342 178.261 176.870 0.081 0.000 1.089 30 L CA -0.214 54.679 54.840 0.088 0.000 0.836 30 L CB 1.043 43.144 42.059 0.071 0.000 1.184 30 L HN 0.278 nan 8.230 nan 0.000 0.444 31 V N 3.585 123.565 119.914 0.110 0.000 3.623 31 V HA 0.473 4.593 4.120 -0.000 0.000 0.271 31 V C 0.658 176.851 176.094 0.165 0.000 1.248 31 V CA 0.897 63.280 62.300 0.137 0.000 1.156 31 V CB -0.548 31.370 31.823 0.158 0.000 0.870 31 V HN 0.978 nan 8.190 nan 0.000 0.453 32 G N -0.185 108.665 108.800 0.083 0.000 2.353 32 G HA2 0.150 4.110 3.960 -0.000 0.000 0.424 32 G HA3 0.150 4.110 3.960 -0.000 0.000 0.424 32 G C -1.296 173.536 174.900 -0.114 0.000 1.320 32 G CA -0.417 44.644 45.100 -0.065 0.000 0.995 32 G HN 0.399 nan 8.290 nan 0.000 0.580 33 I N -0.116 120.263 120.570 -0.319 0.000 2.433 33 I HA 0.533 4.703 4.170 -0.000 0.000 0.292 33 I C -0.772 175.155 176.117 -0.316 0.000 1.001 33 I CA -0.673 60.499 61.300 -0.214 0.000 1.119 33 I CB 1.770 39.620 38.000 -0.250 0.000 1.289 33 I HN 0.314 nan 8.210 nan 0.000 0.438 34 F N 4.495 124.462 119.950 0.028 0.000 2.385 34 F HA 0.473 5.000 4.527 -0.000 0.000 0.360 34 F C 0.544 176.364 175.800 0.034 0.000 1.122 34 F CA -0.039 57.987 58.000 0.045 0.000 1.090 34 F CB 1.556 40.573 39.000 0.028 0.000 1.150 34 F HN 0.316 nan 8.300 nan 0.000 0.472 35 S N 2.667 118.463 115.700 0.160 0.000 2.599 35 S HA 0.525 4.994 4.470 -0.000 0.000 0.287 35 S C 0.680 175.350 174.600 0.117 0.000 1.105 35 S CA -0.749 57.521 58.200 0.117 0.000 0.899 35 S CB 1.460 64.683 63.200 0.039 0.000 1.100 35 S HN 0.730 nan 8.310 nan 0.000 0.482 36 R N 0.516 121.081 120.500 0.107 0.000 2.300 36 R HA 0.193 4.533 4.340 -0.000 0.000 0.199 36 R C 0.359 176.699 176.300 0.066 0.000 0.920 36 R CA 0.288 56.445 56.100 0.094 0.000 1.046 36 R CB 0.179 30.535 30.300 0.093 0.000 0.984 36 R HN 0.496 nan 8.270 nan 0.000 0.493 37 R N -0.600 119.932 120.500 0.054 0.000 2.668 37 R HA 0.494 4.834 4.340 -0.000 0.000 0.279 37 R C 0.246 176.551 176.300 0.009 0.000 0.976 37 R CA -0.153 55.968 56.100 0.034 0.000 0.978 37 R CB 1.223 31.545 30.300 0.036 0.000 1.133 37 R HN -0.155 nan 8.270 nan 0.000 0.484 38 A N 1.378 124.199 122.820 0.001 0.000 1.970 38 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 38 A C 0.407 177.961 177.584 -0.049 0.000 1.170 38 A CA 0.964 52.989 52.037 -0.019 0.000 0.645 38 A CB 0.113 19.109 19.000 -0.008 0.000 0.816 38 A HN 0.676 nan 8.150 nan 0.000 0.447 39 T N 1.319 115.850 114.554 -0.038 0.000 2.892 39 T HA 0.563 4.913 4.350 -0.000 0.000 0.311 39 T C -1.165 173.506 174.700 -0.048 0.000 1.033 39 T CA -0.379 61.691 62.100 -0.049 0.000 0.991 39 T CB 0.936 69.789 68.868 -0.026 0.000 0.981 39 T HN -0.005 nan 8.240 nan 0.000 0.457 40 L N 2.190 123.355 121.223 -0.096 0.000 2.322 40 L HA 0.497 4.837 4.340 -0.000 0.000 0.269 40 L C 0.820 177.644 176.870 -0.075 0.000 1.012 40 L CA -0.919 53.865 54.840 -0.093 0.000 0.815 40 L CB 1.243 43.146 42.059 -0.259 0.000 1.295 40 L HN 0.487 nan 8.230 nan 0.000 0.438 41 D N 0.943 121.348 120.400 0.009 0.000 2.911 41 D HA 0.094 4.734 4.640 -0.000 0.000 0.233 41 D C -0.217 176.094 176.300 0.018 0.000 1.134 41 D CA 0.547 54.570 54.000 0.038 0.000 1.011 41 D CB -0.093 40.775 40.800 0.113 0.000 1.174 41 D HN 0.542 nan 8.370 nan 0.000 0.440 42 T N -1.225 113.290 114.554 -0.065 0.000 2.830 42 T HA 0.256 4.606 4.350 -0.000 0.000 0.322 42 T C 0.438 175.072 174.700 -0.109 0.000 1.501 42 T CA -0.719 61.329 62.100 -0.087 0.000 1.036 42 T CB 0.960 69.718 68.868 -0.184 0.000 1.379 42 T HN 0.141 nan 8.240 nan 0.000 0.493 43 K N 0.517 120.866 120.400 -0.085 0.000 2.361 43 K HA 0.244 4.564 4.320 -0.000 0.000 0.194 43 K C 0.979 177.511 176.600 -0.112 0.000 1.032 43 K CA -0.072 56.164 56.287 -0.084 0.000 1.048 43 K CB 0.101 32.572 32.500 -0.050 0.000 0.842 43 K HN 0.501 nan 8.250 nan 0.000 0.526 44 T N 1.650 116.122 114.554 -0.137 0.000 2.899 44 T HA 0.260 4.610 4.350 -0.000 0.000 0.295 44 T C -2.412 172.137 174.700 -0.251 0.000 1.033 44 T CA -1.955 60.052 62.100 -0.155 0.000 1.084 44 T CB 0.671 69.469 68.868 -0.116 0.000 0.979 44 T HN -0.075 nan 8.240 nan 0.000 0.532 45 P HA 0.321 nan 4.420 nan 0.000 0.271 45 P C -0.927 175.934 177.300 -0.731 0.000 1.218 45 P CA -0.393 62.426 63.100 -0.470 0.000 0.780 45 P CB 0.612 32.024 31.700 -0.479 0.000 0.901 46 V N 3.439 122.897 119.914 -0.760 0.000 2.581 46 V HA 0.492 4.611 4.120 -0.000 0.000 0.303 46 V C -0.173 175.365 176.094 -0.926 0.000 1.041 46 V CA -0.244 61.611 62.300 -0.742 0.000 0.907 46 V CB 0.993 32.568 31.823 -0.414 0.000 0.994 46 V HN 0.347 nan 8.190 nan 0.000 0.442 47 F N 0.813 120.544 119.950 -0.365 0.000 2.611 47 F HA 0.502 5.029 4.527 -0.000 0.000 0.324 47 F C 0.044 175.766 175.800 -0.130 0.000 1.061 47 F CA -1.276 56.529 58.000 -0.325 0.000 0.954 47 F CB 1.068 39.654 39.000 -0.691 0.000 1.301 47 F HN 0.424 nan 8.300 nan 0.000 0.482 48 D N 0.657 121.196 120.400 0.232 0.000 2.308 48 D HA 0.183 4.823 4.640 -0.000 0.000 0.251 48 D C 1.171 177.676 176.300 0.342 0.000 1.127 48 D CA -0.146 53.982 54.000 0.212 0.000 0.876 48 D CB 1.698 42.592 40.800 0.156 0.000 1.176 48 D HN 0.397 nan 8.370 nan 0.000 0.446 49 V N 2.777 122.878 119.914 0.312 0.000 2.568 49 V HA -0.176 3.944 4.120 -0.000 0.000 0.253 49 V C 1.920 178.132 176.094 0.197 0.000 1.072 49 V CA 1.831 64.328 62.300 0.328 0.000 1.084 49 V CB -1.253 30.733 31.823 0.272 0.000 0.676 49 V HN 0.551 nan 8.190 nan 0.000 0.469 50 A N -0.078 122.831 122.820 0.148 0.000 2.119 50 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 50 A C 1.577 179.182 177.584 0.036 0.000 1.153 50 A CA 1.349 53.429 52.037 0.071 0.000 0.692 50 A CB -0.467 18.571 19.000 0.062 0.000 0.799 50 A HN 0.568 nan 8.150 nan 0.000 0.458 51 D N -0.670 119.789 120.400 0.098 0.000 2.358 51 D HA 0.178 4.818 4.640 -0.000 0.000 0.224 51 D C 1.419 177.745 176.300 0.043 0.000 1.123 51 D CA 0.022 54.072 54.000 0.082 0.000 0.833 51 D CB 0.495 41.381 40.800 0.144 0.000 0.946 51 D HN 0.144 nan 8.370 nan 0.000 0.505 52 V N 1.766 121.582 119.914 -0.163 0.000 2.407 52 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 52 V C 2.357 178.085 176.094 -0.610 0.000 1.055 52 V CA 1.931 63.902 62.300 -0.548 0.000 1.049 52 V CB -0.285 31.144 31.823 -0.657 0.000 0.662 52 V HN 0.372 nan 8.190 nan 0.000 0.455 53 D N 1.483 121.449 120.400 -0.724 0.000 2.133 53 D HA -0.267 4.373 4.640 -0.000 0.000 0.195 53 D C 1.972 178.053 176.300 -0.366 0.000 0.997 53 D CA 2.504 56.002 54.000 -0.837 0.000 0.840 53 D CB -0.140 40.392 40.800 -0.447 0.000 0.947 53 D HN 0.453 nan 8.370 nan 0.000 0.452 54 K N 0.213 120.517 120.400 -0.161 0.000 2.217 54 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 54 K C 1.923 178.483 176.600 -0.068 0.000 1.051 54 K CA 1.449 57.694 56.287 -0.070 0.000 0.952 54 K CB -1.216 31.270 32.500 -0.024 0.000 0.736 54 K HN 0.447 nan 8.250 nan 0.000 0.453 55 H N -0.844 118.134 119.070 -0.153 0.000 2.539 55 H HA 0.504 5.060 4.556 -0.000 0.000 0.269 55 H C 2.256 177.550 175.328 -0.056 0.000 0.980 55 H CA 0.320 56.307 56.048 -0.101 0.000 1.152 55 H CB 0.294 30.050 29.762 -0.010 0.000 1.407 55 H HN 0.504 nan 8.280 nan 0.000 0.564 56 A N 0.563 123.396 122.820 0.022 0.000 1.985 56 A HA -0.268 4.052 4.320 -0.000 0.000 0.223 56 A C 1.619 179.246 177.584 0.072 0.000 1.189 56 A CA 2.358 54.426 52.037 0.051 0.000 0.658 56 A CB -0.224 18.814 19.000 0.062 0.000 0.820 56 A HN 0.442 nan 8.150 nan 0.000 0.464 57 D N -0.958 119.464 120.400 0.037 0.000 2.349 57 D HA 0.011 4.651 4.640 -0.000 0.000 0.214 57 D C 0.173 176.493 176.300 0.034 0.000 1.063 57 D CA 0.380 54.401 54.000 0.035 0.000 0.847 57 D CB -0.078 40.733 40.800 0.018 0.000 0.933 57 D HN 0.418 nan 8.370 nan 0.000 0.513 58 D N 0.531 120.957 120.400 0.042 0.000 2.349 58 D HA 0.020 4.660 4.640 -0.000 0.000 0.215 58 D C 0.541 176.889 176.300 0.079 0.000 1.016 58 D CA 0.343 54.375 54.000 0.053 0.000 0.870 58 D CB 1.103 41.941 40.800 0.064 0.000 0.917 58 D HN 0.045 nan 8.370 nan 0.000 0.524 59 V N 0.905 120.870 119.914 0.085 0.000 2.789 59 V HA 0.227 4.347 4.120 -0.000 0.000 0.311 59 V C 0.337 176.458 176.094 0.045 0.000 1.073 59 V CA -0.735 61.610 62.300 0.076 0.000 0.921 59 V CB 2.808 34.703 31.823 0.118 0.000 1.009 59 V HN -0.240 nan 8.190 nan 0.000 0.426 60 D N 1.418 121.815 120.400 -0.005 0.000 2.369 60 D HA 0.129 4.769 4.640 -0.000 0.000 0.231 60 D C 0.408 176.687 176.300 -0.035 0.000 0.967 60 D CA 1.209 55.200 54.000 -0.016 0.000 0.905 60 D CB 1.390 42.094 40.800 -0.159 0.000 1.044 60 D HN 0.446 nan 8.370 nan 0.000 0.487 61 V N 0.382 120.220 119.914 -0.127 0.000 2.760 61 V HA 0.492 4.612 4.120 -0.000 0.000 0.309 61 V C -1.588 174.311 176.094 -0.326 0.000 1.077 61 V CA -0.819 61.347 62.300 -0.223 0.000 0.910 61 V CB 2.233 33.872 31.823 -0.307 0.000 1.008 61 V HN -0.071 nan 8.190 nan 0.000 0.424 62 L N 6.170 127.229 121.223 -0.272 0.000 2.280 62 L HA 0.561 4.901 4.340 -0.000 0.000 0.287 62 L C -0.957 175.743 176.870 -0.283 0.000 1.023 62 L CA -0.338 54.369 54.840 -0.221 0.000 0.819 62 L CB 1.367 43.348 42.059 -0.131 0.000 1.212 62 L HN 0.629 nan 8.230 nan 0.000 0.420 63 F N 4.450 124.411 119.950 0.018 0.000 2.424 63 F HA 0.297 4.824 4.527 -0.000 0.000 0.356 63 F C 0.239 176.024 175.800 -0.024 0.000 1.110 63 F CA -0.340 57.670 58.000 0.016 0.000 1.161 63 F CB 0.602 39.625 39.000 0.037 0.000 1.115 63 F HN 0.211 nan 8.300 nan 0.000 0.507 64 L N 4.558 125.854 121.223 0.122 0.000 2.259 64 L HA 0.274 4.614 4.340 -0.000 0.000 0.288 64 L C -0.405 176.500 176.870 0.059 0.000 1.051 64 L CA -0.256 54.586 54.840 0.004 0.000 0.824 64 L CB 0.566 42.603 42.059 -0.035 0.000 1.206 64 L HN 0.765 nan 8.230 nan 0.000 0.429 65 C N 3.411 122.744 119.300 0.055 0.000 2.638 65 C HA 0.259 4.719 4.460 -0.000 0.000 0.282 65 C C 0.932 175.952 174.990 0.050 0.000 1.473 65 C CA -0.832 58.222 59.018 0.061 0.000 1.781 65 C CB -0.930 26.847 27.740 0.062 0.000 2.780 65 C HN 0.721 nan 8.230 nan 0.000 0.531 66 M N 0.521 120.149 119.600 0.046 0.000 2.310 66 M HA 0.575 5.055 4.480 -0.000 0.000 0.241 66 M C 0.533 176.868 176.300 0.058 0.000 1.162 66 M CA 0.287 55.620 55.300 0.056 0.000 0.958 66 M CB -0.540 32.101 32.600 0.068 0.000 1.348 66 M HN 0.205 nan 8.290 nan 0.000 0.541 67 G N 0.536 109.373 108.800 0.060 0.000 2.398 67 G HA2 0.284 4.244 3.960 -0.000 0.000 0.246 67 G HA3 0.284 4.244 3.960 -0.000 0.000 0.246 67 G C 0.392 175.340 174.900 0.079 0.000 1.289 67 G CA -0.375 44.762 45.100 0.061 0.000 0.869 67 G HN 0.817 nan 8.290 nan 0.000 0.543 68 S N 1.974 117.735 115.700 0.102 0.000 2.357 68 S HA -0.088 4.382 4.470 -0.000 0.000 0.221 68 S C 2.903 177.630 174.600 0.211 0.000 1.031 68 S CA 1.157 59.487 58.200 0.216 0.000 0.982 68 S CB -0.363 62.910 63.200 0.122 0.000 0.853 68 S HN 0.882 nan 8.310 nan 0.000 0.458 69 A N 0.681 123.561 122.820 0.100 0.000 1.896 69 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 69 A C 2.320 179.951 177.584 0.077 0.000 1.206 69 A CA 2.893 54.974 52.037 0.073 0.000 0.647 69 A CB -1.037 17.986 19.000 0.039 0.000 0.828 69 A HN 0.592 nan 8.150 nan 0.000 0.455 70 T N -4.639 109.952 114.554 0.061 0.000 3.010 70 T HA 0.080 4.430 4.350 -0.000 0.000 0.253 70 T C 1.101 175.820 174.700 0.033 0.000 0.939 70 T CA 0.841 62.968 62.100 0.044 0.000 0.910 70 T CB -0.094 68.796 68.868 0.036 0.000 1.226 70 T HN 0.244 nan 8.240 nan 0.000 0.508 71 D N 1.459 121.884 120.400 0.042 0.000 2.103 71 D HA 0.085 4.725 4.640 -0.000 0.000 0.199 71 D C 1.967 178.285 176.300 0.030 0.000 0.978 71 D CA 0.949 54.980 54.000 0.051 0.000 0.829 71 D CB -0.147 40.696 40.800 0.072 0.000 0.981 71 D HN 0.405 nan 8.370 nan 0.000 0.464 72 I N 1.393 121.952 120.570 -0.017 0.000 2.127 72 I HA -0.213 3.957 4.170 -0.000 0.000 0.241 72 I C -0.772 175.223 176.117 -0.204 0.000 1.075 72 I CA 1.270 62.496 61.300 -0.122 0.000 1.334 72 I CB -0.848 37.008 38.000 -0.239 0.000 1.040 72 I HN 0.026 nan 8.210 nan 0.000 0.405 73 P HA -0.195 nan 4.420 nan 0.000 0.215 73 P C 1.075 178.337 177.300 -0.063 0.000 1.153 73 P CA 1.711 64.687 63.100 -0.206 0.000 0.853 73 P CB -0.157 31.477 31.700 -0.109 0.000 0.788 74 E N -0.480 119.700 120.200 -0.033 0.000 2.140 74 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 74 E C 2.036 178.624 176.600 -0.020 0.000 0.973 74 E CA 0.550 56.939 56.400 -0.019 0.000 0.829 74 E CB -0.698 28.995 29.700 -0.011 0.000 0.781 74 E HN 0.314 nan 8.360 nan 0.000 0.466 75 Q N 0.964 120.780 119.800 0.027 0.000 2.165 75 Q HA 0.121 4.461 4.340 -0.000 0.000 0.197 75 Q C 2.421 178.465 176.000 0.073 0.000 0.952 75 Q CA 0.768 56.592 55.803 0.035 0.000 0.848 75 Q CB -0.136 28.748 28.738 0.243 0.000 0.931 75 Q HN 0.311 nan 8.270 nan 0.000 0.470 76 A N 2.331 125.287 122.820 0.228 0.000 1.915 76 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 76 A C -0.390 177.285 177.584 0.153 0.000 1.198 76 A CA 1.759 53.982 52.037 0.309 0.000 0.647 76 A CB -1.691 17.435 19.000 0.209 0.000 0.825 76 A HN 0.234 nan 8.150 nan 0.000 0.456 77 P HA -0.161 nan 4.420 nan 0.000 0.219 77 P C 0.927 178.137 177.300 -0.150 0.000 1.146 77 P CA 1.592 64.649 63.100 -0.072 0.000 0.808 77 P CB -0.076 31.576 31.700 -0.080 0.000 0.779 78 K N -2.123 118.133 120.400 -0.240 0.000 2.243 78 K HA 0.037 4.357 4.320 -0.000 0.000 0.201 78 K C 1.639 177.991 176.600 -0.413 0.000 1.051 78 K CA 0.941 57.014 56.287 -0.357 0.000 0.970 78 K CB -0.524 31.727 32.500 -0.415 0.000 0.755 78 K HN 0.127 nan 8.250 nan 0.000 0.465 79 F N 1.990 121.888 119.950 -0.087 0.000 2.206 79 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 79 F C 2.485 178.196 175.800 -0.149 0.000 1.090 79 F CA 0.778 58.760 58.000 -0.030 0.000 1.323 79 F CB -0.660 38.345 39.000 0.009 0.000 1.028 79 F HN -0.001 nan 8.300 nan 0.000 0.492 80 A N -0.582 122.238 122.820 0.000 0.000 2.225 80 A HA -0.231 4.089 4.320 -0.000 0.000 0.215 80 A C 2.145 179.608 177.584 -0.203 0.000 1.164 80 A CA 1.384 53.378 52.037 -0.071 0.000 0.710 80 A CB -0.900 18.056 19.000 -0.072 0.000 0.780 80 A HN 0.512 nan 8.150 nan 0.000 0.473 81 Q N -1.622 117.921 119.800 -0.429 0.000 2.172 81 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 81 Q C 0.966 176.558 176.000 -0.680 0.000 0.964 81 Q CA 1.487 56.895 55.803 -0.659 0.000 0.855 81 Q CB -0.062 28.044 28.738 -1.054 0.000 0.918 81 Q HN 0.681 nan 8.270 nan 0.000 0.444 82 F N -0.943 119.009 119.950 0.004 0.000 2.678 82 F HA 0.446 4.973 4.527 0.000 0.000 0.291 82 F C 0.699 176.504 175.800 0.008 0.000 1.123 82 F CA 0.223 58.225 58.000 0.004 0.000 1.395 82 F CB 0.454 39.453 39.000 -0.001 0.000 1.121 82 F HN 0.047 nan 8.300 nan 0.000 0.592 83 A N -1.615 121.273 122.820 0.114 0.000 2.506 83 A HA 0.563 4.883 4.320 -0.000 0.000 0.305 83 A C -1.128 176.477 177.584 0.035 0.000 1.166 83 A CA -0.847 51.236 52.037 0.077 0.000 0.638 83 A CB 0.000 19.045 19.000 0.075 0.000 1.336 83 A HN -0.045 nan 8.150 nan 0.000 0.493 84 C N -0.083 119.233 119.300 0.026 0.000 2.649 84 C HA 0.762 5.222 4.460 -0.000 0.000 0.377 84 C C 0.807 175.784 174.990 -0.021 0.000 1.321 84 C CA 0.295 59.323 59.018 0.016 0.000 2.368 84 C CB 0.672 28.429 27.740 0.028 0.000 2.597 84 C HN 0.774 nan 8.230 nan 0.000 0.678 85 T N 0.960 115.506 114.554 -0.012 0.000 2.993 85 T HA 0.580 4.930 4.350 -0.000 0.000 0.312 85 T C -1.338 173.368 174.700 0.009 0.000 1.115 85 T CA -0.255 61.832 62.100 -0.022 0.000 1.027 85 T CB 1.154 70.033 68.868 0.018 0.000 1.116 85 T HN 0.486 nan 8.240 nan 0.000 0.464 86 V N 4.126 124.049 119.914 0.015 0.000 2.588 86 V HA 0.716 4.836 4.120 -0.000 0.000 0.304 86 V C -0.779 175.399 176.094 0.140 0.000 1.042 86 V CA -0.952 61.414 62.300 0.110 0.000 0.877 86 V CB 1.981 33.933 31.823 0.216 0.000 0.996 86 V HN 1.040 nan 8.190 nan 0.000 0.425 87 D N 1.220 121.696 120.400 0.126 0.000 2.552 87 D HA 0.577 5.216 4.640 -0.000 0.000 0.239 87 D C 0.139 176.500 176.300 0.102 0.000 1.139 87 D CA -0.200 53.874 54.000 0.124 0.000 0.914 87 D CB 2.246 43.123 40.800 0.130 0.000 1.461 87 D HN 0.537 nan 8.370 nan 0.000 0.462 88 T N -2.469 112.140 114.554 0.091 0.000 3.331 88 T HA 0.144 4.494 4.350 -0.000 0.000 0.282 88 T C -0.150 174.575 174.700 0.041 0.000 1.010 88 T CA -0.613 61.514 62.100 0.045 0.000 0.928 88 T CB -0.965 67.926 68.868 0.038 0.000 1.154 88 T HN 0.395 nan 8.240 nan 0.000 0.516 89 Y N 4.360 124.606 120.300 -0.090 0.000 2.852 89 Y HA 0.102 4.652 4.550 -0.000 0.000 0.343 89 Y C 0.654 176.434 175.900 -0.201 0.000 1.280 89 Y CA -0.437 57.568 58.100 -0.158 0.000 1.604 89 Y CB 0.332 38.645 38.460 -0.245 0.000 1.216 89 Y HN 0.412 nan 8.280 nan 0.000 0.541 90 D N 2.443 122.570 120.400 -0.454 0.000 2.368 90 D HA -0.028 4.612 4.640 -0.000 0.000 0.218 90 D C -0.121 175.818 176.300 -0.601 0.000 1.112 90 D CA -0.088 53.607 54.000 -0.507 0.000 0.834 90 D CB -0.468 40.138 40.800 -0.323 0.000 0.953 90 D HN 0.373 nan 8.370 nan 0.000 0.505 91 N N 1.072 119.234 118.700 -0.897 0.000 2.739 91 N HA -0.022 4.718 4.740 -0.000 0.000 0.266 91 N C 0.401 175.670 175.510 -0.402 0.000 1.168 91 N CA -0.014 52.666 53.050 -0.618 0.000 1.055 91 N CB -0.099 37.931 38.487 -0.762 0.000 1.393 91 N HN 0.090 nan 8.380 nan 0.000 0.514 92 H N 1.500 120.425 119.070 -0.242 0.000 2.357 92 H HA -0.119 4.437 4.556 -0.000 0.000 0.296 92 H C 1.419 176.701 175.328 -0.078 0.000 1.108 92 H CA 1.833 57.803 56.048 -0.129 0.000 1.273 92 H CB 0.244 29.957 29.762 -0.082 0.000 1.367 92 H HN 0.461 nan 8.280 nan 0.000 0.498 93 R N -0.110 120.417 120.500 0.045 0.000 2.237 93 R HA -0.086 4.254 4.340 -0.000 0.000 0.219 93 R C 0.877 177.197 176.300 0.032 0.000 1.080 93 R CA 1.276 57.394 56.100 0.029 0.000 0.995 93 R CB 0.138 30.443 30.300 0.008 0.000 0.875 93 R HN 0.334 nan 8.270 nan 0.000 0.462 94 D N 0.061 120.477 120.400 0.027 0.000 2.398 94 D HA 0.134 4.774 4.640 -0.000 0.000 0.210 94 D C 1.602 178.023 176.300 0.202 0.000 1.094 94 D CA -0.029 54.041 54.000 0.117 0.000 0.839 94 D CB 0.319 41.232 40.800 0.188 0.000 0.963 94 D HN 0.042 nan 8.370 nan 0.000 0.506 95 I N 1.341 121.992 120.570 0.134 0.000 2.163 95 I HA -0.180 3.990 4.170 -0.000 0.000 0.243 95 I C -0.608 175.596 176.117 0.144 0.000 1.085 95 I CA 1.169 62.573 61.300 0.175 0.000 1.347 95 I CB -1.255 36.780 38.000 0.058 0.000 1.044 95 I HN 0.034 nan 8.210 nan 0.000 0.408 96 P HA -0.181 nan 4.420 nan 0.000 0.216 96 P C 1.616 178.943 177.300 0.045 0.000 1.150 96 P CA 1.449 64.578 63.100 0.048 0.000 0.837 96 P CB -0.194 31.527 31.700 0.035 0.000 0.786 97 R N -1.209 119.337 120.500 0.076 0.000 2.093 97 R HA -0.145 4.195 4.340 -0.000 0.000 0.224 97 R C 2.279 178.622 176.300 0.071 0.000 1.101 97 R CA 1.097 57.232 56.100 0.058 0.000 0.979 97 R CB -0.741 29.597 30.300 0.064 0.000 0.877 97 R HN 0.173 nan 8.270 nan 0.000 0.441 98 H N 1.177 120.255 119.070 0.013 0.000 2.353 98 H HA -0.117 4.439 4.556 -0.000 0.000 0.300 98 H C 2.131 177.426 175.328 -0.056 0.000 1.090 98 H CA 2.330 58.354 56.048 -0.040 0.000 1.327 98 H CB -0.114 29.642 29.762 -0.010 0.000 1.383 98 H HN 0.149 nan 8.280 nan 0.000 0.508 99 R N 0.213 120.639 120.500 -0.123 0.000 2.075 99 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 99 R C 2.490 178.676 176.300 -0.190 0.000 1.126 99 R CA 1.711 57.684 56.100 -0.212 0.000 0.963 99 R CB -0.264 29.975 30.300 -0.101 0.000 0.858 99 R HN 0.579 nan 8.270 nan 0.000 0.435 100 Q N 0.225 119.956 119.800 -0.114 0.000 2.124 100 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 100 Q C 1.937 177.865 176.000 -0.119 0.000 0.977 100 Q CA 1.853 57.594 55.803 -0.104 0.000 0.850 100 Q CB -0.052 28.650 28.738 -0.060 0.000 0.901 100 Q HN 0.319 nan 8.270 nan 0.000 0.429 101 V N 0.058 119.900 119.914 -0.120 0.000 2.535 101 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 101 V C 2.090 178.088 176.094 -0.160 0.000 1.045 101 V CA 1.040 63.272 62.300 -0.113 0.000 1.058 101 V CB -0.090 31.689 31.823 -0.072 0.000 0.689 101 V HN 0.455 nan 8.190 nan 0.000 0.461 102 M N 0.255 119.703 119.600 -0.252 0.000 2.279 102 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 102 M C 1.935 178.112 176.300 -0.205 0.000 1.062 102 M CA 1.639 56.776 55.300 -0.271 0.000 1.099 102 M CB -1.777 30.557 32.600 -0.444 0.000 1.394 102 M HN 0.487 nan 8.290 nan 0.000 0.426 103 N N 0.621 119.199 118.700 -0.203 0.000 2.171 103 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 103 N C 1.487 176.910 175.510 -0.146 0.000 1.021 103 N CA 1.153 54.088 53.050 -0.191 0.000 0.854 103 N CB 0.123 38.487 38.487 -0.205 0.000 0.994 103 N HN 0.254 nan 8.380 nan 0.000 0.426 104 E N 0.215 120.341 120.200 -0.124 0.000 2.153 104 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 104 E C 1.814 178.354 176.600 -0.101 0.000 0.988 104 E CA 0.974 57.314 56.400 -0.101 0.000 0.811 104 E CB -0.357 29.292 29.700 -0.085 0.000 0.746 104 E HN 0.489 nan 8.360 nan 0.000 0.466 105 A N 1.996 124.748 122.820 -0.114 0.000 1.832 105 A HA 0.022 4.341 4.320 -0.000 0.000 0.214 105 A C 2.510 180.026 177.584 -0.113 0.000 1.200 105 A CA 1.872 53.837 52.037 -0.120 0.000 0.610 105 A CB -0.815 18.105 19.000 -0.133 0.000 0.842 105 A HN 0.270 nan 8.150 nan 0.000 0.444 106 A N -1.241 121.516 122.820 -0.105 0.000 1.940 106 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 106 A C 2.272 179.820 177.584 -0.059 0.000 1.176 106 A CA 2.387 54.378 52.037 -0.077 0.000 0.631 106 A CB -1.302 17.664 19.000 -0.056 0.000 0.814 106 A HN 0.442 nan 8.150 nan 0.000 0.446 107 T N -0.124 114.388 114.554 -0.069 0.000 2.788 107 T HA 0.019 4.369 4.350 -0.000 0.000 0.268 107 T C 2.116 176.787 174.700 -0.048 0.000 1.044 107 T CA 1.461 63.530 62.100 -0.052 0.000 1.139 107 T CB -0.304 68.525 68.868 -0.066 0.000 0.867 107 T HN 0.593 nan 8.240 nan 0.000 0.454 108 A N 0.652 123.435 122.820 -0.062 0.000 2.014 108 A HA 0.415 4.734 4.320 -0.000 0.000 0.218 108 A C 2.286 179.836 177.584 -0.057 0.000 1.163 108 A CA 1.339 53.341 52.037 -0.059 0.000 0.652 108 A CB -0.433 18.525 19.000 -0.069 0.000 0.808 108 A HN 0.473 nan 8.150 nan 0.000 0.449 109 A N -1.910 120.870 122.820 -0.067 0.000 2.267 109 A HA 0.446 4.766 4.320 -0.000 0.000 0.213 109 A C 1.647 179.210 177.584 -0.034 0.000 1.192 109 A CA 1.038 53.036 52.037 -0.065 0.000 0.851 109 A CB -0.622 18.313 19.000 -0.107 0.000 0.881 109 A HN 1.774 nan 8.150 nan 0.000 0.494 110 G N -0.064 108.721 108.800 -0.025 0.000 2.176 110 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.252 110 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.252 110 G C -0.128 174.776 174.900 0.007 0.000 1.024 110 G CA 0.294 45.391 45.100 -0.005 0.000 0.755 110 G HN 0.478 nan 8.290 nan 0.000 0.507 111 N N -1.255 117.446 118.700 0.002 0.000 2.502 111 N HA 0.673 5.413 4.740 -0.000 0.000 0.280 111 N C -0.143 175.397 175.510 0.051 0.000 1.223 111 N CA -0.405 52.657 53.050 0.020 0.000 0.966 111 N CB 1.797 40.286 38.487 0.004 0.000 1.203 111 N HN 0.065 nan 8.380 nan 0.000 0.565 112 V N 0.500 120.457 119.914 0.072 0.000 2.448 112 V HA 0.637 4.757 4.120 -0.000 0.000 0.295 112 V C -0.360 175.804 176.094 0.116 0.000 1.025 112 V CA -0.830 61.554 62.300 0.140 0.000 0.859 112 V CB 1.130 33.025 31.823 0.121 0.000 0.988 112 V HN 0.776 nan 8.190 nan 0.000 0.431 113 A N 6.133 129.035 122.820 0.137 0.000 2.303 113 A HA 0.802 5.122 4.320 -0.000 0.000 0.320 113 A C -0.994 176.672 177.584 0.136 0.000 1.192 113 A CA -0.509 51.576 52.037 0.081 0.000 0.821 113 A CB 0.927 19.922 19.000 -0.008 0.000 1.188 113 A HN 0.645 nan 8.150 nan 0.000 0.492 114 L N 4.348 125.638 121.223 0.111 0.000 2.280 114 L HA 0.533 4.873 4.340 -0.000 0.000 0.287 114 L C -0.214 176.690 176.870 0.056 0.000 1.023 114 L CA -0.277 54.627 54.840 0.108 0.000 0.819 114 L CB 1.142 43.279 42.059 0.129 0.000 1.212 114 L HN 0.666 nan 8.230 nan 0.000 0.420 115 V N 1.035 120.969 119.914 0.033 0.000 2.628 115 V HA 0.688 4.808 4.120 -0.000 0.000 0.306 115 V C 0.378 176.491 176.094 0.031 0.000 1.045 115 V CA -0.646 61.694 62.300 0.067 0.000 0.905 115 V CB 1.733 33.615 31.823 0.100 0.000 0.997 115 V HN 0.861 nan 8.190 nan 0.000 0.436 116 S N 1.544 117.283 115.700 0.065 0.000 3.866 116 S HA -0.135 4.335 4.470 -0.000 0.000 0.427 116 S C 0.387 174.921 174.600 -0.110 0.000 0.891 116 S CA 0.861 59.060 58.200 -0.002 0.000 1.275 116 S CB -1.938 61.261 63.200 -0.001 0.000 0.872 116 S HN 1.933 nan 8.310 nan 0.000 0.562 117 T N -1.161 113.320 114.554 -0.121 0.000 2.893 117 T HA 0.908 5.258 4.350 -0.000 0.000 0.279 117 T C 0.880 175.552 174.700 -0.047 0.000 0.991 117 T CA 0.312 62.294 62.100 -0.198 0.000 0.950 117 T CB 2.030 70.748 68.868 -0.250 0.000 1.223 117 T HN 1.900 nan 8.240 nan 0.000 0.585 118 G N -0.381 108.449 108.800 0.049 0.000 2.297 118 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.209 118 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.209 118 G C 0.193 175.264 174.900 0.285 0.000 1.267 118 G CA 0.103 45.289 45.100 0.143 0.000 1.127 118 G HN 1.113 nan 8.290 nan 0.000 0.498 119 W N -0.511 120.853 121.300 0.108 0.000 2.699 119 W HA 0.506 5.166 4.660 -0.000 0.000 0.267 119 W C -0.160 176.268 176.519 -0.152 0.000 1.182 119 W CA 1.497 58.857 57.345 0.026 0.000 1.453 119 W CB 0.376 29.788 29.460 -0.081 0.000 1.054 119 W HN 0.516 nan 8.180 nan 0.000 0.595 120 D N 1.784 121.806 120.400 -0.630 0.000 2.365 120 D HA 0.309 4.949 4.640 -0.000 0.000 0.235 120 D C -2.730 173.372 176.300 -0.331 0.000 1.368 120 D CA -1.668 52.111 54.000 -0.368 0.000 1.001 120 D CB 1.931 42.554 40.800 -0.295 0.000 1.364 120 D HN -0.268 nan 8.370 nan 0.000 0.577 121 P HA 0.572 nan 4.420 nan 0.000 0.274 121 P C 0.587 177.855 177.300 -0.053 0.000 1.237 121 P CA 0.206 63.263 63.100 -0.072 0.000 0.793 121 P CB 1.532 33.100 31.700 -0.218 0.000 0.977 122 G N 0.800 109.620 108.800 0.034 0.000 2.055 122 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.160 122 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.160 122 G C 0.833 175.857 174.900 0.206 0.000 1.087 122 G CA 0.083 45.223 45.100 0.066 0.000 1.269 122 G HN 0.324 nan 8.290 nan 0.000 0.461 123 M N 0.097 119.896 119.600 0.331 0.000 2.089 123 M HA 0.039 4.519 4.480 -0.000 0.000 0.257 123 M C 2.398 178.959 176.300 0.434 0.000 1.071 123 M CA 1.778 57.325 55.300 0.412 0.000 1.096 123 M CB -1.503 31.462 32.600 0.607 0.000 1.330 123 M HN 0.351 nan 8.290 nan 0.000 0.403 124 F N 0.914 121.027 119.950 0.272 0.000 2.259 124 F HA -0.069 4.458 4.527 0.000 0.000 0.298 124 F C 2.673 178.536 175.800 0.106 0.000 1.088 124 F CA 0.908 59.034 58.000 0.210 0.000 1.358 124 F CB -1.311 37.842 39.000 0.254 0.000 1.040 124 F HN 0.189 nan 8.300 nan 0.000 0.505 125 S N 0.498 116.376 115.700 0.297 0.000 2.368 125 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 125 S C 2.251 176.910 174.600 0.098 0.000 1.030 125 S CA 1.253 59.553 58.200 0.167 0.000 0.999 125 S CB -0.576 62.696 63.200 0.119 0.000 0.844 125 S HN 0.295 nan 8.310 nan 0.000 0.459 126 I N 2.219 122.855 120.570 0.111 0.000 2.142 126 I HA -0.205 3.965 4.170 -0.000 0.000 0.240 126 I C 2.679 178.852 176.117 0.093 0.000 1.078 126 I CA 1.051 62.397 61.300 0.078 0.000 1.343 126 I CB -0.399 37.697 38.000 0.161 0.000 1.046 126 I HN 0.299 nan 8.210 nan 0.000 0.405 127 N N 1.016 119.749 118.700 0.054 0.000 2.104 127 N HA -0.204 4.536 4.740 -0.000 0.000 0.190 127 N C 2.030 177.544 175.510 0.007 0.000 1.024 127 N CA 1.533 54.572 53.050 -0.018 0.000 0.853 127 N CB -0.053 38.267 38.487 -0.279 0.000 1.008 127 N HN 0.273 nan 8.380 nan 0.000 0.424 128 R N 0.087 120.588 120.500 0.002 0.000 2.083 128 R HA -0.083 4.257 4.340 -0.000 0.000 0.237 128 R C 2.277 178.553 176.300 -0.040 0.000 1.137 128 R CA 1.265 57.350 56.100 -0.025 0.000 0.951 128 R CB -0.235 30.067 30.300 0.003 0.000 0.851 128 R HN 0.072 nan 8.270 nan 0.000 0.434 129 V N -0.194 119.699 119.914 -0.034 0.000 2.307 129 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 129 V C 1.829 177.875 176.094 -0.079 0.000 1.045 129 V CA 1.646 63.898 62.300 -0.080 0.000 1.024 129 V CB -0.637 31.111 31.823 -0.126 0.000 0.651 129 V HN 0.251 nan 8.190 nan 0.000 0.449 130 Y N 0.951 121.221 120.300 -0.051 0.000 2.053 130 Y HA -0.275 4.275 4.550 -0.000 0.000 0.277 130 Y C 2.606 178.457 175.900 -0.081 0.000 1.159 130 Y CA 1.803 59.871 58.100 -0.054 0.000 1.125 130 Y CB -1.140 37.289 38.460 -0.051 0.000 0.969 130 Y HN 0.183 nan 8.280 nan 0.000 0.492 131 A N -0.477 122.393 122.820 0.083 0.000 2.019 131 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 131 A C 2.359 179.849 177.584 -0.157 0.000 1.164 131 A CA 1.739 53.762 52.037 -0.023 0.000 0.644 131 A CB -1.143 17.835 19.000 -0.037 0.000 0.805 131 A HN 0.435 nan 8.150 nan 0.000 0.449 132 A N -0.453 122.214 122.820 -0.256 0.000 1.970 132 A HA 0.338 4.658 4.320 -0.000 0.000 0.216 132 A C 2.408 179.854 177.584 -0.230 0.000 1.170 132 A CA 1.503 53.190 52.037 -0.583 0.000 0.645 132 A CB -0.734 17.995 19.000 -0.451 0.000 0.816 132 A HN 0.916 nan 8.150 nan 0.000 0.447 133 A N -0.587 122.185 122.820 -0.080 0.000 1.930 133 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 133 A C 2.196 179.795 177.584 0.025 0.000 1.175 133 A CA 1.641 53.678 52.037 -0.001 0.000 0.627 133 A CB -0.686 18.317 19.000 0.005 0.000 0.815 133 A HN 0.299 nan 8.150 nan 0.000 0.443 134 V N -0.088 119.838 119.914 0.020 0.000 2.283 134 V HA -0.053 4.066 4.120 -0.000 0.000 0.243 134 V C 1.290 177.395 176.094 0.019 0.000 1.039 134 V CA 1.018 63.331 62.300 0.022 0.000 1.016 134 V CB -0.465 31.368 31.823 0.017 0.000 0.650 134 V HN 0.481 nan 8.190 nan 0.000 0.449 135 L N 0.954 122.188 121.223 0.019 0.000 2.387 135 L HA 0.270 4.610 4.340 -0.000 0.000 0.267 135 L C 1.654 178.636 176.870 0.187 0.000 1.197 135 L CA 0.008 54.891 54.840 0.072 0.000 1.070 135 L CB 0.112 42.216 42.059 0.076 0.000 1.349 135 L HN 0.309 nan 8.230 nan 0.000 0.422 136 A N 3.569 126.472 122.820 0.138 0.000 1.887 136 A HA -0.239 4.081 4.320 -0.000 0.000 0.225 136 A C 0.983 178.661 177.584 0.157 0.000 1.464 136 A CA 1.918 54.041 52.037 0.143 0.000 0.717 136 A CB -0.459 18.586 19.000 0.075 0.000 0.848 136 A HN 0.749 nan 8.150 nan 0.000 0.477 137 E N 0.026 120.278 120.200 0.086 0.000 2.166 137 E HA 0.550 4.900 4.350 -0.000 0.000 0.275 137 E C -0.748 175.875 176.600 0.038 0.000 0.941 137 E CA -0.497 55.884 56.400 -0.031 0.000 0.784 137 E CB 0.942 30.630 29.700 -0.020 0.000 1.115 137 E HN 0.855 nan 8.360 nan 0.000 0.399 138 H N 0.259 119.340 119.070 0.018 0.000 3.042 138 H HA 0.369 4.925 4.556 0.001 0.000 0.346 138 H C -1.410 173.914 175.328 -0.007 0.000 1.294 138 H CA -1.023 55.036 56.048 0.018 0.000 1.141 138 H CB 1.310 31.081 29.762 0.014 0.000 1.872 138 H HN 0.492 nan 8.280 nan 0.000 0.541 139 Q N 1.082 120.976 119.800 0.156 0.000 2.331 139 Q HA 0.292 4.632 4.340 -0.000 0.000 0.267 139 Q C -1.324 174.682 176.000 0.010 0.000 1.006 139 Q CA -0.876 54.957 55.803 0.051 0.000 0.818 139 Q CB 2.366 31.144 28.738 0.068 0.000 1.276 139 Q HN 0.697 nan 8.270 nan 0.000 0.450 140 Q N 2.298 121.992 119.800 -0.176 0.000 2.356 140 Q HA 0.415 4.755 4.340 -0.000 0.000 0.270 140 Q C -1.741 173.928 176.000 -0.551 0.000 1.058 140 Q CA -0.575 55.093 55.803 -0.225 0.000 0.802 140 Q CB 1.368 30.064 28.738 -0.071 0.000 1.303 140 Q HN 0.688 nan 8.270 nan 0.000 0.444 141 H N 0.348 119.411 119.070 -0.011 0.000 2.806 141 H HA 0.418 4.974 4.556 -0.000 0.000 0.367 141 H C -1.050 174.139 175.328 -0.231 0.000 1.136 141 H CA -0.705 55.262 56.048 -0.136 0.000 1.178 141 H CB 2.297 31.962 29.762 -0.162 0.000 1.718 141 H HN 0.525 nan 8.280 nan 0.000 0.540 142 T N 2.449 116.827 114.554 -0.294 0.000 2.770 142 T HA 0.526 4.876 4.350 -0.000 0.000 0.283 142 T C -1.130 173.060 174.700 -0.849 0.000 0.988 142 T CA -0.573 61.215 62.100 -0.520 0.000 0.957 142 T CB -0.109 68.447 68.868 -0.520 0.000 0.930 142 T HN 0.272 nan 8.240 nan 0.000 0.443 143 F N 3.356 123.080 119.950 -0.377 0.000 2.458 143 F HA 0.642 5.169 4.527 -0.000 0.000 0.330 143 F C 0.284 176.025 175.800 -0.097 0.000 1.082 143 F CA -1.198 56.742 58.000 -0.099 0.000 0.995 143 F CB 1.208 40.156 39.000 -0.086 0.000 1.170 143 F HN 0.455 nan 8.300 nan 0.000 0.478 144 W N 1.112 122.905 121.300 0.821 0.000 2.578 144 W HA 0.552 5.212 4.660 -0.001 0.000 0.346 144 W C 0.345 177.257 176.519 0.655 0.000 1.075 144 W CA -0.685 57.083 57.345 0.706 0.000 1.233 144 W CB 1.581 31.371 29.460 0.551 0.000 1.358 144 W HN 0.838 nan 8.180 nan 0.000 0.574 145 G N 2.327 111.635 108.800 0.847 0.000 2.710 145 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.668 145 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.668 145 G C -3.208 171.907 174.900 0.357 0.000 1.320 145 G CA -1.376 44.067 45.100 0.572 0.000 0.860 145 G HN 0.141 nan 8.290 nan 0.000 0.538 146 P HA 0.584 nan 4.420 nan 0.000 0.280 146 P C 0.537 177.844 177.300 0.013 0.000 1.244 146 P CA 0.944 64.114 63.100 0.117 0.000 0.784 146 P CB 1.432 33.142 31.700 0.018 0.000 0.913 147 G N 1.612 110.365 108.800 -0.079 0.000 2.441 147 G HA2 0.370 4.330 3.960 -0.000 0.000 0.294 147 G HA3 0.370 4.330 3.960 -0.000 0.000 0.294 147 G C -1.992 172.783 174.900 -0.208 0.000 1.393 147 G CA -0.632 44.246 45.100 -0.369 0.000 0.796 147 G HN 0.443 nan 8.290 nan 0.000 0.494 148 L N 1.168 122.295 121.223 -0.161 0.000 2.410 148 L HA 0.618 4.958 4.340 -0.000 0.000 0.273 148 L C 0.773 177.642 176.870 -0.003 0.000 1.152 148 L CA 0.080 54.922 54.840 0.002 0.000 0.855 148 L CB 1.515 43.626 42.059 0.087 0.000 1.129 148 L HN 0.514 nan 8.230 nan 0.000 0.463 149 S N 3.035 118.735 115.700 -0.000 0.000 2.601 149 S HA 0.228 4.698 4.470 -0.000 0.000 0.312 149 S C 0.632 175.276 174.600 0.073 0.000 1.107 149 S CA -0.636 57.592 58.200 0.047 0.000 1.129 149 S CB 1.033 64.213 63.200 -0.033 0.000 0.982 149 S HN 0.740 nan 8.310 nan 0.000 0.469 150 Q N 4.597 124.448 119.800 0.085 0.000 2.135 150 Q HA 0.014 4.354 4.340 -0.000 0.000 0.204 150 Q C 1.873 177.923 176.000 0.084 0.000 0.981 150 Q CA 2.509 58.358 55.803 0.076 0.000 0.856 150 Q CB -0.807 27.973 28.738 0.069 0.000 0.902 150 Q HN 0.878 nan 8.270 nan 0.000 0.425 151 G N -1.531 107.332 108.800 0.105 0.000 2.408 151 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 151 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 151 G C 0.898 175.880 174.900 0.138 0.000 1.150 151 G CA 0.925 46.098 45.100 0.121 0.000 0.776 151 G HN 0.452 nan 8.290 nan 0.000 0.542 152 H N 0.066 119.155 119.070 0.031 0.000 2.448 152 H HA 0.184 4.740 4.556 -0.000 0.000 0.292 152 H C 2.897 178.253 175.328 0.046 0.000 1.035 152 H CA 1.127 57.177 56.048 0.003 0.000 1.349 152 H CB 0.196 29.863 29.762 -0.159 0.000 1.425 152 H HN 0.270 nan 8.280 nan 0.000 0.539 153 S N 0.108 115.892 115.700 0.141 0.000 2.382 153 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 153 S C 1.432 176.065 174.600 0.054 0.000 1.027 153 S CA 1.338 59.592 58.200 0.091 0.000 0.991 153 S CB -0.077 63.158 63.200 0.058 0.000 0.823 153 S HN 0.459 nan 8.310 nan 0.000 0.469 154 D N 1.616 122.034 120.400 0.031 0.000 2.117 154 D HA 0.027 4.667 4.640 -0.000 0.000 0.198 154 D C 2.152 178.406 176.300 -0.076 0.000 0.982 154 D CA 1.123 55.117 54.000 -0.010 0.000 0.828 154 D CB -0.439 40.360 40.800 -0.001 0.000 0.967 154 D HN 0.365 nan 8.370 nan 0.000 0.464 155 A N 0.997 123.720 122.820 -0.163 0.000 1.877 155 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 155 A C 2.418 179.928 177.584 -0.123 0.000 1.186 155 A CA 0.942 52.780 52.037 -0.332 0.000 0.620 155 A CB -0.892 17.650 19.000 -0.764 0.000 0.822 155 A HN 0.199 nan 8.150 nan 0.000 0.443 156 L N -1.181 120.051 121.223 0.015 0.000 1.990 156 L HA -0.280 4.060 4.340 -0.000 0.000 0.213 156 L C 2.906 179.758 176.870 -0.031 0.000 1.072 156 L CA 2.017 56.866 54.840 0.014 0.000 0.755 156 L CB -0.480 41.611 42.059 0.054 0.000 0.889 156 L HN 0.377 nan 8.230 nan 0.000 0.432 157 R N -0.097 120.388 120.500 -0.025 0.000 2.127 157 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 157 R C 2.199 178.475 176.300 -0.039 0.000 1.134 157 R CA 1.541 57.623 56.100 -0.030 0.000 0.975 157 R CB -0.284 30.006 30.300 -0.017 0.000 0.865 157 R HN 0.492 nan 8.270 nan 0.000 0.447 158 R N 0.350 120.817 120.500 -0.056 0.000 2.323 158 R HA 0.076 4.416 4.340 -0.000 0.000 0.198 158 R C 0.276 176.546 176.300 -0.049 0.000 0.988 158 R CA 0.343 56.409 56.100 -0.056 0.000 1.041 158 R CB -0.227 30.026 30.300 -0.079 0.000 0.926 158 R HN 0.093 nan 8.270 nan 0.000 0.476 159 I N 3.001 123.542 120.570 -0.048 0.000 2.588 159 I HA 0.118 4.288 4.170 -0.000 0.000 0.283 159 I C -1.952 174.151 176.117 -0.023 0.000 1.119 159 I CA -2.471 58.807 61.300 -0.037 0.000 1.419 159 I CB 0.881 38.858 38.000 -0.039 0.000 1.394 159 I HN -0.099 nan 8.210 nan 0.000 0.562 160 P HA 0.119 nan 4.420 nan 0.000 0.271 160 P C 0.561 177.858 177.300 -0.004 0.000 1.233 160 P CA 0.407 63.500 63.100 -0.011 0.000 0.764 160 P CB 0.683 32.377 31.700 -0.010 0.000 0.825 161 G N 1.824 110.620 108.800 -0.006 0.000 2.175 161 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 161 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 161 G C 0.067 174.972 174.900 0.009 0.000 0.982 161 G CA -0.371 44.729 45.100 0.000 0.000 0.641 161 G HN 0.513 nan 8.290 nan 0.000 0.527 162 V N 1.625 121.538 119.914 -0.001 0.000 2.461 162 V HA 0.288 4.408 4.120 -0.000 0.000 0.275 162 V C 1.371 177.441 176.094 -0.040 0.000 1.047 162 V CA 0.185 62.480 62.300 -0.008 0.000 0.955 162 V CB 1.626 33.437 31.823 -0.020 0.000 0.988 162 V HN 0.390 nan 8.190 nan 0.000 0.471 163 Q N 3.238 123.001 119.800 -0.062 0.000 2.226 163 Q HA 0.209 4.549 4.340 -0.000 0.000 0.199 163 Q C 0.385 176.285 176.000 -0.166 0.000 0.945 163 Q CA 0.854 56.602 55.803 -0.093 0.000 0.861 163 Q CB 0.586 29.275 28.738 -0.082 0.000 0.953 163 Q HN 0.580 nan 8.270 nan 0.000 0.490 164 K N -1.075 119.153 120.400 -0.287 0.000 2.523 164 K HA 0.658 4.978 4.320 -0.000 0.000 0.257 164 K C -1.834 174.464 176.600 -0.505 0.000 0.932 164 K CA -0.329 55.646 56.287 -0.521 0.000 0.812 164 K CB 2.510 34.411 32.500 -0.999 0.000 1.326 164 K HN 0.070 nan 8.250 nan 0.000 0.433 165 A N 1.258 123.935 122.820 -0.238 0.000 2.608 165 A HA 0.751 5.071 4.320 -0.000 0.000 0.292 165 A C -1.947 175.797 177.584 0.266 0.000 1.066 165 A CA -0.624 51.451 52.037 0.062 0.000 0.676 165 A CB 1.885 20.878 19.000 -0.012 0.000 1.277 165 A HN 0.370 nan 8.150 nan 0.000 0.413 166 V N 0.743 120.782 119.914 0.209 0.000 2.969 166 V HA 0.715 4.835 4.120 -0.000 0.000 0.304 166 V C -1.671 174.362 176.094 -0.101 0.000 1.192 166 V CA -0.198 62.112 62.300 0.018 0.000 0.962 166 V CB 2.300 34.056 31.823 -0.113 0.000 1.045 166 V HN 1.577 nan 8.190 nan 0.000 0.428 167 Q N 4.835 124.541 119.800 -0.157 0.000 2.321 167 Q HA 0.628 4.968 4.340 -0.000 0.000 0.270 167 Q C -2.223 173.621 176.000 -0.260 0.000 1.032 167 Q CA -0.337 55.400 55.803 -0.110 0.000 0.784 167 Q CB 1.782 30.623 28.738 0.172 0.000 1.264 167 Q HN 0.580 nan 8.270 nan 0.000 0.448 168 Y N 1.082 121.451 120.300 0.116 0.000 2.342 168 Y HA 0.536 5.086 4.550 -0.000 0.000 0.334 168 Y C 0.066 175.973 175.900 0.012 0.000 1.067 168 Y CA -0.787 57.343 58.100 0.050 0.000 1.128 168 Y CB 2.254 40.772 38.460 0.097 0.000 1.200 168 Y HN 0.618 nan 8.280 nan 0.000 0.464 169 T N 5.545 120.179 114.554 0.135 0.000 2.749 169 T HA 0.572 4.922 4.350 -0.000 0.000 0.287 169 T C -0.379 174.465 174.700 0.239 0.000 0.970 169 T CA -0.632 61.532 62.100 0.107 0.000 0.980 169 T CB -0.057 68.838 68.868 0.045 0.000 0.924 169 T HN 0.335 nan 8.240 nan 0.000 0.456 170 L N 4.441 125.815 121.223 0.252 0.000 2.342 170 L HA 0.561 4.901 4.340 -0.000 0.000 0.271 170 L C -2.672 174.344 176.870 0.244 0.000 1.008 170 L CA -2.850 52.129 54.840 0.231 0.000 0.818 170 L CB 1.755 43.900 42.059 0.145 0.000 1.296 170 L HN 0.239 nan 8.230 nan 0.000 0.427 171 P HA 0.046 nan 4.420 nan 0.000 0.280 171 P C -0.398 176.836 177.300 -0.110 0.000 1.244 171 P CA -0.145 62.919 63.100 -0.060 0.000 0.784 171 P CB 1.164 32.778 31.700 -0.145 0.000 0.913 172 S N 2.666 118.298 115.700 -0.112 0.000 2.466 172 S HA -0.030 4.440 4.470 -0.000 0.000 0.286 172 S C 1.355 175.840 174.600 -0.192 0.000 1.221 172 S CA -0.121 58.030 58.200 -0.082 0.000 1.091 172 S CB -0.413 62.782 63.200 -0.009 0.000 0.956 172 S HN 0.467 nan 8.310 nan 0.000 0.501 173 E N 3.249 123.354 120.200 -0.159 0.000 2.130 173 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 173 E C 1.359 177.851 176.600 -0.181 0.000 0.998 173 E CA 1.448 57.733 56.400 -0.191 0.000 0.806 173 E CB -0.101 29.526 29.700 -0.123 0.000 0.738 173 E HN 0.917 nan 8.360 nan 0.000 0.459 174 D N -0.376 119.950 120.400 -0.123 0.000 2.117 174 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 174 D C 1.793 178.017 176.300 -0.128 0.000 0.987 174 D CA 1.284 55.225 54.000 -0.099 0.000 0.829 174 D CB 0.096 40.863 40.800 -0.056 0.000 0.961 174 D HN 0.220 nan 8.370 nan 0.000 0.460 175 A N 0.600 123.333 122.820 -0.145 0.000 1.969 175 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 175 A C 2.490 179.900 177.584 -0.291 0.000 1.169 175 A CA 0.649 52.609 52.037 -0.129 0.000 0.635 175 A CB -0.555 18.442 19.000 -0.005 0.000 0.810 175 A HN 0.286 nan 8.150 nan 0.000 0.445 176 L N -1.018 119.890 121.223 -0.525 0.000 2.005 176 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 176 L C 2.561 179.241 176.870 -0.316 0.000 1.072 176 L CA 1.672 56.120 54.840 -0.654 0.000 0.744 176 L CB -0.569 41.054 42.059 -0.727 0.000 0.895 176 L HN 0.327 nan 8.230 nan 0.000 0.433 177 E N 0.092 120.156 120.200 -0.227 0.000 2.118 177 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 177 E C 2.091 178.635 176.600 -0.092 0.000 0.992 177 E CA 1.372 57.692 56.400 -0.134 0.000 0.804 177 E CB -0.044 29.591 29.700 -0.108 0.000 0.741 177 E HN 0.293 nan 8.360 nan 0.000 0.458 178 K N 0.299 120.642 120.400 -0.096 0.000 2.103 178 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 178 K C 2.005 178.583 176.600 -0.037 0.000 1.052 178 K CA 1.182 57.434 56.287 -0.058 0.000 0.945 178 K CB -0.086 32.380 32.500 -0.057 0.000 0.722 178 K HN 0.116 nan 8.250 nan 0.000 0.443 179 A N 1.216 124.004 122.820 -0.053 0.000 1.969 179 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 179 A C 2.035 179.656 177.584 0.061 0.000 1.169 179 A CA 1.103 53.152 52.037 0.019 0.000 0.635 179 A CB -0.398 18.641 19.000 0.066 0.000 0.810 179 A HN 0.317 nan 8.150 nan 0.000 0.445 180 R N -0.717 119.783 120.500 0.001 0.000 2.152 180 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 180 R C 1.661 177.974 176.300 0.022 0.000 1.117 180 R CA 1.297 57.404 56.100 0.011 0.000 0.981 180 R CB -0.132 30.150 30.300 -0.030 0.000 0.870 180 R HN 0.450 nan 8.270 nan 0.000 0.451 181 R N -0.954 119.553 120.500 0.012 0.000 2.334 181 R HA 0.131 4.471 4.340 -0.000 0.000 0.216 181 R C 0.733 177.051 176.300 0.030 0.000 0.905 181 R CA 0.494 56.602 56.100 0.013 0.000 1.064 181 R CB 1.002 31.299 30.300 -0.003 0.000 1.046 181 R HN 0.314 nan 8.270 nan 0.000 0.508 182 G N 1.506 110.341 108.800 0.058 0.000 2.136 182 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.242 182 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.242 182 G C 0.304 175.246 174.900 0.070 0.000 0.989 182 G CA 0.178 45.327 45.100 0.081 0.000 0.682 182 G HN 0.431 nan 8.290 nan 0.000 0.522 183 E N -0.497 119.732 120.200 0.048 0.000 2.501 183 E HA 0.533 4.883 4.350 -0.000 0.000 0.200 183 E C 1.747 178.362 176.600 0.024 0.000 1.016 183 E CA 0.431 56.849 56.400 0.031 0.000 0.921 183 E CB 0.505 30.210 29.700 0.009 0.000 1.034 183 E HN 0.599 nan 8.360 nan 0.000 0.468 184 A N 0.336 123.174 122.820 0.029 0.000 2.507 184 A HA 0.295 4.615 4.320 -0.000 0.000 0.270 184 A C 1.830 179.436 177.584 0.037 0.000 1.318 184 A CA 0.294 52.304 52.037 -0.044 0.000 0.924 184 A CB -0.224 18.639 19.000 -0.228 0.000 1.061 184 A HN 0.330 nan 8.150 nan 0.000 0.516 185 G N 0.180 109.049 108.800 0.115 0.000 2.440 185 G HA2 0.079 4.039 3.960 -0.000 0.000 0.218 185 G HA3 0.079 4.039 3.960 -0.000 0.000 0.218 185 G C 0.701 175.659 174.900 0.097 0.000 1.154 185 G CA 1.102 46.289 45.100 0.145 0.000 0.767 185 G HN 0.657 nan 8.290 nan 0.000 0.552 186 D N 0.120 120.553 120.400 0.056 0.000 2.540 186 D HA 0.696 5.336 4.640 -0.000 0.000 0.251 186 D C -0.375 175.942 176.300 0.027 0.000 1.159 186 D CA -0.359 53.664 54.000 0.038 0.000 0.974 186 D CB 0.034 nan 40.800 nan 0.000 0.996 186 D HN 0.180 nan 8.370 nan 0.000 0.512 187 L N 1.228 122.471 121.223 0.033 0.000 2.455 187 L HA 0.598 4.937 4.340 -0.000 0.000 0.264 187 L C 0.599 177.490 176.870 0.035 0.000 0.968 187 L CA -0.884 53.970 54.840 0.023 0.000 0.827 187 L CB 2.691 44.754 42.059 0.007 0.000 1.317 187 L HN 0.494 nan 8.230 nan 0.000 0.407 188 T N -1.614 112.957 114.554 0.029 0.000 2.912 188 T HA 0.348 4.698 4.350 -0.000 0.000 0.280 188 T C 1.249 175.985 174.700 0.060 0.000 0.989 188 T CA 0.064 62.181 62.100 0.029 0.000 0.995 188 T CB 1.776 70.641 68.868 -0.005 0.000 1.077 188 T HN 0.674 nan 8.240 nan 0.000 0.531 189 G N 0.656 109.499 108.800 0.072 0.000 2.442 189 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.219 189 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.219 189 G C 1.384 176.400 174.900 0.195 0.000 1.141 189 G CA 0.254 45.451 45.100 0.161 0.000 0.763 189 G HN 0.734 nan 8.290 nan 0.000 0.554 190 K N 0.312 120.671 120.400 -0.067 0.000 2.442 190 K HA -0.046 4.274 4.320 -0.000 0.000 0.198 190 K C 2.122 178.716 176.600 -0.010 0.000 1.044 190 K CA 0.825 56.908 56.287 -0.341 0.000 0.948 190 K CB -0.057 32.123 32.500 -0.533 0.000 0.762 190 K HN 0.417 nan 8.250 nan 0.000 0.472 191 Q N -0.179 119.662 119.800 0.068 0.000 2.378 191 Q HA 0.001 4.341 4.340 -0.000 0.000 0.216 191 Q C 1.693 177.777 176.000 0.140 0.000 0.892 191 Q CA 0.867 56.721 55.803 0.085 0.000 0.931 191 Q CB 0.637 29.401 28.738 0.044 0.000 1.086 191 Q HN 0.450 nan 8.270 nan 0.000 0.528 192 T N -2.750 111.935 114.554 0.218 0.000 3.035 192 T HA 0.061 4.411 4.350 -0.000 0.000 0.259 192 T C 0.332 175.100 174.700 0.113 0.000 1.078 192 T CA 0.417 62.653 62.100 0.226 0.000 1.132 192 T CB 0.048 69.039 68.868 0.205 0.000 0.900 192 T HN 0.079 nan 8.240 nan 0.000 0.480 193 H N 0.479 119.730 119.070 0.301 0.000 2.855 193 H HA 0.766 5.322 4.556 -0.000 0.000 0.363 193 H C -0.604 174.873 175.328 0.249 0.000 1.185 193 H CA -1.093 55.116 56.048 0.269 0.000 1.174 193 H CB 1.730 31.635 29.762 0.239 0.000 1.857 193 H HN 0.307 nan 8.280 nan 0.000 0.565 194 K N 0.724 121.308 120.400 0.306 0.000 2.426 194 K HA 0.609 4.929 4.320 -0.000 0.000 0.251 194 K C -1.162 175.520 176.600 0.137 0.000 0.941 194 K CA -1.046 55.372 56.287 0.218 0.000 0.808 194 K CB 2.094 34.692 32.500 0.164 0.000 1.265 194 K HN 0.623 nan 8.250 nan 0.000 0.432 195 R N 2.280 122.844 120.500 0.107 0.000 2.589 195 R HA 0.274 4.614 4.340 -0.000 0.000 0.293 195 R C -1.003 175.371 176.300 0.124 0.000 0.963 195 R CA -1.009 55.145 56.100 0.089 0.000 0.905 195 R CB 1.903 32.237 30.300 0.057 0.000 1.144 195 R HN 0.647 nan 8.270 nan 0.000 0.459 196 Q N 2.659 122.540 119.800 0.135 0.000 2.290 196 Q HA 0.332 4.672 4.340 -0.000 0.000 0.269 196 Q C -1.467 174.542 176.000 0.016 0.000 1.016 196 Q CA -0.592 55.254 55.803 0.071 0.000 0.754 196 Q CB 1.698 30.556 28.738 0.200 0.000 1.247 196 Q HN 0.750 nan 8.270 nan 0.000 0.451 197 C N 3.695 122.862 119.300 -0.222 0.000 2.376 197 C HA 0.666 5.126 4.460 -0.000 0.000 0.335 197 C C -0.767 173.866 174.990 -0.594 0.000 1.229 197 C CA -0.543 58.323 59.018 -0.253 0.000 1.867 197 C CB 0.135 27.709 27.740 -0.277 0.000 2.319 197 C HN 0.749 nan 8.230 nan 0.000 0.515 198 F N 1.675 121.517 119.950 -0.180 0.000 2.499 198 F HA 0.593 5.120 4.527 -0.000 0.000 0.333 198 F C -0.074 175.667 175.800 -0.098 0.000 1.138 198 F CA -0.556 57.336 58.000 -0.181 0.000 0.945 198 F CB 1.450 40.266 39.000 -0.306 0.000 1.181 198 F HN 0.241 nan 8.300 nan 0.000 0.435 199 V N 4.080 123.933 119.914 -0.100 0.000 2.604 199 V HA 0.501 4.621 4.120 -0.000 0.000 0.305 199 V C -0.673 175.440 176.094 0.031 0.000 1.043 199 V CA -0.939 61.304 62.300 -0.094 0.000 0.888 199 V CB 2.167 33.836 31.823 -0.256 0.000 0.995 199 V HN 0.421 nan 8.190 nan 0.000 0.429 200 V N 4.033 123.925 119.914 -0.037 0.000 2.328 200 V HA 0.885 5.005 4.120 -0.000 0.000 0.278 200 V C 0.226 176.349 176.094 0.047 0.000 1.021 200 V CA 0.156 62.451 62.300 -0.008 0.000 0.838 200 V CB 1.086 32.774 31.823 -0.225 0.000 0.999 200 V HN 1.136 nan 8.190 nan 0.000 0.447 201 A N 3.881 126.809 122.820 0.180 0.000 2.605 201 A HA 0.475 4.795 4.320 -0.000 0.000 0.294 201 A C -0.784 176.927 177.584 0.212 0.000 1.062 201 A CA -0.679 51.464 52.037 0.177 0.000 0.682 201 A CB 1.225 20.361 19.000 0.226 0.000 1.278 201 A HN 0.677 nan 8.150 nan 0.000 0.410 202 D N 1.526 121.954 120.400 0.047 0.000 2.533 202 D HA 0.207 4.847 4.640 -0.000 0.000 0.236 202 D C 1.532 177.629 176.300 -0.338 0.000 1.137 202 D CA 0.747 54.697 54.000 -0.082 0.000 0.867 202 D CB 1.192 41.943 40.800 -0.082 0.000 1.170 202 D HN 0.675 nan 8.370 nan 0.000 0.474 203 A N 4.294 126.798 122.820 -0.526 0.000 1.986 203 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 203 A C 2.187 179.366 177.584 -0.674 0.000 1.171 203 A CA 2.032 53.458 52.037 -1.018 0.000 0.640 203 A CB -0.499 18.172 19.000 -0.548 0.000 0.811 203 A HN 0.720 nan 8.150 nan 0.000 0.451 204 A N -0.026 122.583 122.820 -0.351 0.000 1.940 204 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 204 A C 1.603 179.074 177.584 -0.190 0.000 1.176 204 A CA 1.784 53.690 52.037 -0.219 0.000 0.631 204 A CB -0.411 18.506 19.000 -0.137 0.000 0.814 204 A HN 0.532 nan 8.150 nan 0.000 0.446 205 D N -1.619 118.672 120.400 -0.181 0.000 2.349 205 D HA -0.011 4.629 4.640 -0.000 0.000 0.215 205 D C 1.191 177.465 176.300 -0.044 0.000 1.016 205 D CA 0.334 54.285 54.000 -0.081 0.000 0.870 205 D CB -0.343 40.442 40.800 -0.025 0.000 0.917 205 D HN 0.486 nan 8.370 nan 0.000 0.524 206 H N 1.594 120.445 119.070 -0.366 0.000 2.321 206 H HA -0.138 4.418 4.556 -0.000 0.000 0.295 206 H C 1.989 177.158 175.328 -0.265 0.000 1.102 206 H CA 1.178 56.831 56.048 -0.658 0.000 1.266 206 H CB -0.258 28.886 29.762 -1.031 0.000 1.363 206 H HN 0.345 nan 8.280 nan 0.000 0.492 207 E N 0.235 120.420 120.200 -0.025 0.000 2.106 207 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 207 E C 2.492 179.109 176.600 0.029 0.000 0.984 207 E CA 0.475 56.883 56.400 0.014 0.000 0.806 207 E CB 0.208 29.905 29.700 -0.005 0.000 0.750 207 E HN 0.246 nan 8.360 nan 0.000 0.458 208 R N 0.977 121.486 120.500 0.016 0.000 2.057 208 R HA -0.119 4.221 4.340 -0.000 0.000 0.229 208 R C 2.331 178.651 176.300 0.034 0.000 1.136 208 R CA 1.221 57.331 56.100 0.017 0.000 0.952 208 R CB -0.463 29.840 30.300 0.004 0.000 0.848 208 R HN 0.221 nan 8.270 nan 0.000 0.430 209 I N 1.194 121.800 120.570 0.061 0.000 2.068 209 I HA -0.322 3.848 4.170 -0.000 0.000 0.238 209 I C 2.598 178.764 176.117 0.081 0.000 1.046 209 I CA 2.064 63.417 61.300 0.089 0.000 1.306 209 I CB -1.017 37.098 38.000 0.192 0.000 1.023 209 I HN 0.403 nan 8.210 nan 0.000 0.399 210 E N 1.308 121.619 120.200 0.184 0.000 2.171 210 E HA -0.278 4.072 4.350 -0.000 0.000 0.197 210 E C 2.046 178.652 176.600 0.009 0.000 0.997 210 E CA 1.418 57.879 56.400 0.103 0.000 0.810 210 E CB -0.121 29.695 29.700 0.194 0.000 0.738 210 E HN 0.449 nan 8.360 nan 0.000 0.467 211 N N 0.127 118.842 118.700 0.025 0.000 2.171 211 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 211 N C 1.245 176.751 175.510 -0.007 0.000 1.021 211 N CA 1.314 54.369 53.050 0.008 0.000 0.854 211 N CB -0.032 38.464 38.487 0.015 0.000 0.994 211 N HN 0.149 nan 8.380 nan 0.000 0.426 212 D N 0.976 121.370 120.400 -0.010 0.000 2.182 212 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 212 D C 1.971 178.237 176.300 -0.056 0.000 0.986 212 D CA 0.604 54.592 54.000 -0.020 0.000 0.847 212 D CB -0.109 40.681 40.800 -0.018 0.000 0.942 212 D HN 0.373 nan 8.370 nan 0.000 0.467 213 I N 0.455 120.948 120.570 -0.129 0.000 2.094 213 I HA -0.193 3.977 4.170 -0.000 0.000 0.234 213 I C 2.272 178.269 176.117 -0.200 0.000 1.063 213 I CA 0.928 62.044 61.300 -0.307 0.000 1.328 213 I CB -0.167 37.548 38.000 -0.474 0.000 1.058 213 I HN -0.145 nan 8.210 nan 0.000 0.400 214 R N 0.288 120.716 120.500 -0.120 0.000 2.303 214 R HA -0.134 4.206 4.340 -0.000 0.000 0.225 214 R C 1.629 177.970 176.300 0.067 0.000 1.114 214 R CA 1.698 57.794 56.100 -0.006 0.000 1.007 214 R CB -0.609 29.690 30.300 -0.002 0.000 0.861 214 R HN 0.566 nan 8.270 nan 0.000 0.471 215 T N -3.522 111.066 114.554 0.057 0.000 3.044 215 T HA 0.172 4.522 4.350 -0.000 0.000 0.260 215 T C 0.668 175.436 174.700 0.114 0.000 1.019 215 T CA -0.402 61.745 62.100 0.079 0.000 0.921 215 T CB 0.166 69.063 68.868 0.049 0.000 1.053 215 T HN 0.008 nan 8.240 nan 0.000 0.533 216 M N 4.092 123.785 119.600 0.153 0.000 2.513 216 M HA 0.216 4.696 4.480 -0.000 0.000 0.341 216 M C -2.462 173.992 176.300 0.256 0.000 1.689 216 M CA -1.775 53.652 55.300 0.212 0.000 1.202 216 M CB 0.330 33.117 32.600 0.311 0.000 1.996 216 M HN -0.080 nan 8.290 nan 0.000 0.458 217 P HA 0.141 nan 4.420 nan 0.000 0.267 217 P C -0.642 176.772 177.300 0.189 0.000 1.205 217 P CA 0.446 63.642 63.100 0.160 0.000 0.765 217 P CB 0.770 32.535 31.700 0.108 0.000 0.828 218 D N 0.656 121.134 120.400 0.130 0.000 2.001 218 D HA -0.224 4.416 4.640 -0.000 0.000 0.175 218 D C 0.666 176.904 176.300 -0.105 0.000 1.313 218 D CA 1.593 55.597 54.000 0.008 0.000 1.259 218 D CB -1.943 38.831 40.800 -0.044 0.000 1.284 218 D HN 0.454 nan 8.370 nan 0.000 0.549 219 Y N -1.963 118.311 120.300 -0.044 0.000 2.522 219 Y HA 0.368 4.918 4.550 0.000 0.000 0.277 219 Y C 1.630 177.318 175.900 -0.353 0.000 1.104 219 Y CA 0.670 58.574 58.100 -0.326 0.000 1.260 219 Y CB 0.313 38.562 38.460 -0.353 0.000 1.151 219 Y HN 0.050 nan 8.280 nan 0.000 0.539 220 F N -2.895 117.231 119.950 0.293 0.000 2.839 220 F HA 0.232 4.759 4.527 0.000 0.000 0.355 220 F C 0.177 176.163 175.800 0.310 0.000 0.904 220 F CA -0.660 57.507 58.000 0.279 0.000 1.098 220 F CB 0.239 39.343 39.000 0.174 0.000 0.982 220 F HN -0.494 nan 8.300 nan 0.000 0.600 221 V N 0.814 120.966 119.914 0.397 0.000 2.637 221 V HA 0.456 4.576 4.120 -0.000 0.000 0.296 221 V C 1.146 177.351 176.094 0.184 0.000 1.046 221 V CA 1.091 63.545 62.300 0.256 0.000 1.066 221 V CB 0.360 32.281 31.823 0.164 0.000 0.968 221 V HN 0.615 nan 8.190 nan 0.000 0.483 222 G N 3.341 112.199 108.800 0.097 0.000 2.238 222 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 222 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 222 G C -0.146 174.641 174.900 -0.188 0.000 0.996 222 G CA -0.212 44.838 45.100 -0.083 0.000 0.632 222 G HN 0.574 nan 8.290 nan 0.000 0.503 223 Y N 0.657 121.025 120.300 0.113 0.000 2.480 223 Y HA 0.651 5.201 4.550 0.000 0.000 0.323 223 Y C 0.836 176.800 175.900 0.108 0.000 1.267 223 Y CA -0.705 57.465 58.100 0.117 0.000 1.336 223 Y CB 0.763 39.311 38.460 0.146 0.000 1.361 223 Y HN 0.082 nan 8.280 nan 0.000 0.518 224 E N 1.048 121.427 120.200 0.299 0.000 2.180 224 E HA 0.405 4.755 4.350 -0.000 0.000 0.283 224 E C -1.547 175.175 176.600 0.202 0.000 1.061 224 E CA -0.220 56.295 56.400 0.193 0.000 0.861 224 E CB 0.622 30.412 29.700 0.149 0.000 1.056 224 E HN 0.320 nan 8.360 nan 0.000 0.407 225 V N 4.418 124.422 119.914 0.151 0.000 2.656 225 V HA 0.332 4.451 4.120 -0.000 0.000 0.307 225 V C -0.417 175.691 176.094 0.024 0.000 1.051 225 V CA -0.743 61.629 62.300 0.120 0.000 0.893 225 V CB 1.876 33.779 31.823 0.135 0.000 0.999 225 V HN 0.738 nan 8.190 nan 0.000 0.426 226 E N 3.613 123.796 120.200 -0.029 0.000 2.293 226 E HA 0.797 5.147 4.350 -0.000 0.000 0.270 226 E C -2.094 174.376 176.600 -0.218 0.000 0.879 226 E CA -0.669 55.673 56.400 -0.095 0.000 0.756 226 E CB 2.530 32.189 29.700 -0.068 0.000 1.208 226 E HN 0.346 nan 8.360 nan 0.000 0.428 227 V N 3.306 123.054 119.914 -0.277 0.000 2.709 227 V HA 0.484 4.604 4.120 -0.000 0.000 0.308 227 V C -0.777 175.013 176.094 -0.507 0.000 1.062 227 V CA -0.941 61.090 62.300 -0.449 0.000 0.901 227 V CB 1.904 33.463 31.823 -0.440 0.000 1.003 227 V HN 0.755 nan 8.190 nan 0.000 0.425 228 N N 3.124 121.414 118.700 -0.684 0.000 2.249 228 N HA 0.560 5.300 4.740 -0.000 0.000 0.296 228 N C -1.707 173.497 175.510 -0.509 0.000 1.051 228 N CA -0.348 52.413 53.050 -0.482 0.000 0.815 228 N CB 2.659 40.859 38.487 -0.479 0.000 1.487 228 N HN 0.447 nan 8.380 nan 0.000 0.475 229 F N 2.524 122.383 119.950 -0.153 0.000 2.375 229 F HA 0.500 5.027 4.527 -0.000 0.000 0.361 229 F C 0.739 176.538 175.800 -0.002 0.000 1.117 229 F CA -0.840 57.047 58.000 -0.189 0.000 1.037 229 F CB 0.745 39.427 39.000 -0.529 0.000 1.192 229 F HN 0.303 nan 8.300 nan 0.000 0.452 230 I N -1.255 119.451 120.570 0.227 0.000 2.910 230 I HA 0.539 4.709 4.170 -0.000 0.000 0.310 230 I C -0.153 176.101 176.117 0.228 0.000 1.043 230 I CA -1.055 60.393 61.300 0.247 0.000 1.053 230 I CB 1.626 39.815 38.000 0.314 0.000 1.242 230 I HN 0.290 nan 8.210 nan 0.000 0.452 231 D N 2.463 122.985 120.400 0.203 0.000 2.423 231 D HA -0.075 4.565 4.640 -0.000 0.000 0.238 231 D C 0.814 177.226 176.300 0.186 0.000 1.142 231 D CA 0.455 54.554 54.000 0.165 0.000 0.884 231 D CB 1.375 42.257 40.800 0.136 0.000 1.199 231 D HN 0.867 nan 8.370 nan 0.000 0.438 232 E N 2.539 122.821 120.200 0.136 0.000 2.153 232 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 232 E C 1.666 178.385 176.600 0.198 0.000 0.988 232 E CA 1.293 57.780 56.400 0.144 0.000 0.811 232 E CB 0.036 29.776 29.700 0.067 0.000 0.746 232 E HN 0.538 nan 8.360 nan 0.000 0.466 233 A N 0.460 123.369 122.820 0.148 0.000 1.877 233 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 233 A C 2.480 180.148 177.584 0.140 0.000 1.186 233 A CA 2.246 54.358 52.037 0.125 0.000 0.620 233 A CB -1.234 17.819 19.000 0.088 0.000 0.822 233 A HN 0.522 nan 8.150 nan 0.000 0.443 234 T N -3.641 111.012 114.554 0.164 0.000 2.951 234 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 234 T C 1.665 176.497 174.700 0.220 0.000 1.073 234 T CA 1.285 63.476 62.100 0.153 0.000 1.134 234 T CB -0.460 68.509 68.868 0.169 0.000 0.884 234 T HN 0.294 nan 8.240 nan 0.000 0.479 235 F N 2.642 122.688 119.950 0.161 0.000 2.084 235 F HA -0.014 4.512 4.527 -0.000 0.000 0.296 235 F C 1.934 177.819 175.800 0.142 0.000 1.111 235 F CA 1.661 59.786 58.000 0.209 0.000 1.224 235 F CB -0.304 38.773 39.000 0.129 0.000 0.991 235 F HN 0.035 nan 8.300 nan 0.000 0.471 236 D N -0.538 120.056 120.400 0.324 0.000 2.144 236 D HA -0.171 4.469 4.640 -0.000 0.000 0.199 236 D C 2.506 178.821 176.300 0.025 0.000 0.984 236 D CA 1.583 55.691 54.000 0.182 0.000 0.834 236 D CB -0.537 40.368 40.800 0.176 0.000 0.955 236 D HN 0.372 nan 8.370 nan 0.000 0.465 237 S N 0.526 116.232 115.700 0.010 0.000 2.371 237 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 237 S C 1.469 175.976 174.600 -0.155 0.000 1.029 237 S CA 0.949 59.119 58.200 -0.049 0.000 0.978 237 S CB -0.069 63.116 63.200 -0.026 0.000 0.833 237 S HN 0.348 nan 8.310 nan 0.000 0.466 238 E N -0.868 119.174 120.200 -0.264 0.000 2.526 238 E HA 0.140 4.490 4.350 -0.000 0.000 0.208 238 E C 0.001 176.033 176.600 -0.946 0.000 0.997 238 E CA -0.064 55.996 56.400 -0.567 0.000 0.961 238 E CB 0.016 29.343 29.700 -0.621 0.000 1.030 238 E HN 0.643 nan 8.360 nan 0.000 0.483 239 H N 1.273 120.081 119.070 -0.437 0.000 2.549 239 H HA 0.163 4.719 4.556 -0.000 0.000 0.253 239 H C 0.637 175.683 175.328 -0.470 0.000 1.170 239 H CA 0.349 56.067 56.048 -0.551 0.000 0.943 239 H CB 0.745 29.928 29.762 -0.966 0.000 1.849 239 H HN 0.148 nan 8.280 nan 0.000 0.603 240 T N -2.625 111.796 114.554 -0.221 0.000 3.069 240 T HA 0.205 4.555 4.350 -0.000 0.000 0.252 240 T C 1.325 175.995 174.700 -0.050 0.000 1.053 240 T CA -0.134 61.909 62.100 -0.096 0.000 0.964 240 T CB 0.683 69.525 68.868 -0.044 0.000 1.005 240 T HN 0.241 nan 8.240 nan 0.000 0.532 241 G N 1.827 110.589 108.800 -0.063 0.000 2.580 241 G HA2 0.556 4.516 3.960 -0.000 0.000 0.278 241 G HA3 0.556 4.516 3.960 -0.000 0.000 0.278 241 G C 0.074 174.987 174.900 0.022 0.000 1.212 241 G CA -1.030 44.052 45.100 -0.030 0.000 0.939 241 G HN 0.499 nan 8.290 nan 0.000 0.513 242 M N 1.441 121.060 119.600 0.031 0.000 2.944 242 M HA 0.265 4.744 4.480 -0.000 0.000 0.235 242 M C -2.750 173.593 176.300 0.071 0.000 1.188 242 M CA -1.583 53.761 55.300 0.073 0.000 0.688 242 M CB 1.487 34.136 32.600 0.082 0.000 1.406 242 M HN 0.226 nan 8.290 nan 0.000 0.479 243 P HA 0.457 nan 4.420 nan 0.000 0.276 243 P C -1.037 176.301 177.300 0.063 0.000 1.252 243 P CA 0.344 63.447 63.100 0.005 0.000 0.802 243 P CB 1.588 33.248 31.700 -0.068 0.000 1.035 244 H N -2.149 116.867 119.070 -0.090 0.000 2.838 244 H HA 0.522 5.078 4.556 -0.000 0.000 0.269 244 H C -0.582 174.536 175.328 -0.351 0.000 1.463 244 H CA -0.190 55.798 56.048 -0.100 0.000 1.141 244 H CB 1.030 30.813 29.762 0.035 0.000 1.821 244 H HN 0.827 nan 8.280 nan 0.000 0.544 245 G N -1.059 107.652 108.800 -0.148 0.000 2.351 245 G HA2 0.496 4.456 3.960 -0.000 0.000 0.279 245 G HA3 0.496 4.456 3.960 -0.000 0.000 0.279 245 G C -0.836 174.121 174.900 0.095 0.000 1.297 245 G CA -0.022 44.858 45.100 -0.368 0.000 0.886 245 G HN 1.242 nan 8.290 nan 0.000 0.493 246 G N -1.871 107.052 108.800 0.205 0.000 2.320 246 G HA2 0.584 4.544 3.960 -0.000 0.000 0.297 246 G HA3 0.584 4.544 3.960 -0.000 0.000 0.297 246 G C -1.904 173.071 174.900 0.125 0.000 1.344 246 G CA -0.553 44.825 45.100 0.463 0.000 0.851 246 G HN 1.082 nan 8.290 nan 0.000 0.567 247 H N -1.109 117.970 119.070 0.016 0.000 2.771 247 H HA 0.554 5.109 4.556 -0.000 0.000 0.361 247 H C -1.182 173.991 175.328 -0.259 0.000 1.108 247 H CA -0.554 55.424 56.048 -0.116 0.000 1.201 247 H CB 2.553 32.304 29.762 -0.017 0.000 1.681 247 H HN 0.360 nan 8.280 nan 0.000 0.534 248 V N 5.419 125.222 119.914 -0.186 0.000 2.357 248 V HA 0.334 4.454 4.120 -0.000 0.000 0.284 248 V C 0.134 176.253 176.094 0.042 0.000 1.018 248 V CA -0.418 61.787 62.300 -0.158 0.000 0.841 248 V CB 1.209 32.873 31.823 -0.264 0.000 0.991 248 V HN 0.533 nan 8.190 nan 0.000 0.437 249 I N 4.034 124.673 120.570 0.115 0.000 2.465 249 I HA 0.579 4.749 4.170 -0.000 0.000 0.291 249 I C -0.144 176.049 176.117 0.126 0.000 1.014 249 I CA -0.076 61.312 61.300 0.147 0.000 1.093 249 I CB 2.384 40.509 38.000 0.209 0.000 1.267 249 I HN 0.528 nan 8.210 nan 0.000 0.431 250 T N 3.223 117.831 114.554 0.090 0.000 2.881 250 T HA 0.586 4.936 4.350 -0.000 0.000 0.290 250 T C -0.273 174.486 174.700 0.099 0.000 1.000 250 T CA -0.726 61.414 62.100 0.066 0.000 0.978 250 T CB 1.813 70.680 68.868 -0.002 0.000 0.997 250 T HN 0.691 nan 8.240 nan 0.000 0.443 251 T N -0.361 114.267 114.554 0.123 0.000 2.916 251 T HA 0.929 5.279 4.350 -0.000 0.000 0.292 251 T C -0.177 174.619 174.700 0.160 0.000 1.064 251 T CA -1.021 61.161 62.100 0.136 0.000 1.011 251 T CB 2.209 71.151 68.868 0.123 0.000 1.152 251 T HN 0.917 nan 8.240 nan 0.000 0.510 252 G N -0.098 108.809 108.800 0.178 0.000 2.703 252 G HA2 0.527 4.487 3.960 -0.000 0.000 0.294 252 G HA3 0.527 4.487 3.960 -0.000 0.000 0.294 252 G C -2.245 172.788 174.900 0.222 0.000 1.451 252 G CA -0.760 44.456 45.100 0.193 0.000 0.869 252 G HN 0.910 nan 8.290 nan 0.000 0.516 253 D N -0.665 119.839 120.400 0.173 0.000 2.256 253 D HA 0.574 5.214 4.640 -0.000 0.000 0.246 253 D C 1.115 177.531 176.300 0.194 0.000 1.042 253 D CA -0.269 53.824 54.000 0.155 0.000 0.841 253 D CB 1.621 42.465 40.800 0.074 0.000 1.223 253 D HN 0.363 nan 8.370 nan 0.000 0.470 254 T N 0.419 115.133 114.554 0.266 0.000 3.174 254 T HA 0.452 4.802 4.350 -0.000 0.000 0.269 254 T C 0.918 175.760 174.700 0.237 0.000 1.017 254 T CA -0.030 62.233 62.100 0.270 0.000 0.899 254 T CB 0.387 69.486 68.868 0.385 0.000 1.077 254 T HN 0.656 nan 8.240 nan 0.000 0.552 255 G N -0.061 108.828 108.800 0.148 0.000 2.462 255 G HA2 0.399 4.359 3.960 -0.000 0.000 0.124 255 G HA3 0.399 4.359 3.960 -0.000 0.000 0.124 255 G C 0.713 175.556 174.900 -0.094 0.000 1.062 255 G CA -0.109 45.037 45.100 0.077 0.000 0.764 255 G HN 1.533 nan 8.290 nan 0.000 0.485 256 G N -1.644 107.039 108.800 -0.195 0.000 2.163 256 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.213 256 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.213 256 G C -0.004 174.449 174.900 -0.745 0.000 0.991 256 G CA 0.317 45.127 45.100 -0.483 0.000 0.653 256 G HN 1.360 nan 8.290 nan 0.000 0.518 257 F N 0.477 120.409 119.950 -0.031 0.000 2.539 257 F HA 0.625 5.152 4.527 0.000 0.000 0.318 257 F C 0.031 175.675 175.800 -0.261 0.000 1.135 257 F CA -1.391 56.535 58.000 -0.123 0.000 0.915 257 F CB 1.898 40.851 39.000 -0.077 0.000 1.176 257 F HN 0.048 nan 8.300 nan 0.000 0.440 258 N N 1.080 119.674 118.700 -0.178 0.000 2.492 258 N HA 0.533 5.273 4.740 -0.000 0.000 0.289 258 N C -1.616 173.566 175.510 -0.546 0.000 1.133 258 N CA -0.569 52.343 53.050 -0.231 0.000 0.961 258 N CB 0.718 39.158 38.487 -0.079 0.000 1.186 258 N HN 0.552 nan 8.380 nan 0.000 0.493 259 H N -1.211 117.910 119.070 0.085 0.000 2.759 259 H HA 0.371 4.927 4.556 -0.000 0.000 0.354 259 H C -0.804 174.559 175.328 0.060 0.000 1.074 259 H CA -0.875 55.214 56.048 0.068 0.000 1.226 259 H CB 1.699 31.500 29.762 0.064 0.000 1.648 259 H HN 0.458 nan 8.280 nan 0.000 0.529 260 T N 1.073 115.713 114.554 0.144 0.000 2.824 260 T HA 0.600 4.950 4.350 -0.000 0.000 0.282 260 T C -0.995 173.761 174.700 0.094 0.000 0.993 260 T CA -0.730 61.434 62.100 0.108 0.000 0.967 260 T CB 0.780 69.694 68.868 0.075 0.000 0.960 260 T HN 0.305 nan 8.240 nan 0.000 0.441 261 V N 4.576 124.541 119.914 0.085 0.000 2.378 261 V HA 0.558 4.678 4.120 -0.000 0.000 0.288 261 V C -0.049 176.092 176.094 0.079 0.000 1.016 261 V CA -0.734 61.608 62.300 0.071 0.000 0.840 261 V CB 1.111 32.965 31.823 0.052 0.000 0.994 261 V HN 1.021 nan 8.190 nan 0.000 0.431 262 E N 3.855 124.107 120.200 0.086 0.000 2.210 262 E HA 0.467 4.817 4.350 -0.000 0.000 0.266 262 E C -2.023 174.661 176.600 0.140 0.000 0.883 262 E CA -0.733 55.728 56.400 0.102 0.000 0.761 262 E CB 1.905 31.657 29.700 0.087 0.000 1.156 262 E HN 0.608 nan 8.360 nan 0.000 0.412 263 Y N 5.519 125.800 120.300 -0.031 0.000 2.328 263 Y HA 0.471 5.021 4.550 -0.000 0.000 0.337 263 Y C -1.141 174.693 175.900 -0.109 0.000 0.966 263 Y CA -0.833 57.239 58.100 -0.048 0.000 1.136 263 Y CB 0.702 39.134 38.460 -0.046 0.000 1.170 263 Y HN 0.457 nan 8.280 nan 0.000 0.470 264 I N 7.386 127.629 120.570 -0.546 0.000 2.465 264 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 264 I C -1.105 174.637 176.117 -0.624 0.000 1.014 264 I CA -0.862 60.087 61.300 -0.586 0.000 1.093 264 I CB 1.948 39.662 38.000 -0.476 0.000 1.267 264 I HN 0.435 nan 8.210 nan 0.000 0.431 265 L N 6.029 126.973 121.223 -0.465 0.000 2.341 265 L HA 0.526 4.866 4.340 -0.000 0.000 0.278 265 L C -0.705 175.911 176.870 -0.423 0.000 1.005 265 L CA -0.901 53.654 54.840 -0.475 0.000 0.818 265 L CB 1.726 43.496 42.059 -0.483 0.000 1.259 265 L HN 0.392 nan 8.230 nan 0.000 0.418 266 K N 5.406 125.566 120.400 -0.400 0.000 2.507 266 K HA 0.562 4.882 4.320 -0.000 0.000 0.253 266 K C -1.039 175.361 176.600 -0.334 0.000 0.969 266 K CA -0.254 55.848 56.287 -0.309 0.000 0.908 266 K CB 1.497 33.868 32.500 -0.216 0.000 1.127 266 K HN 0.451 nan 8.250 nan 0.000 0.437 267 L N 2.402 123.412 121.223 -0.355 0.000 2.305 267 L HA 0.388 4.728 4.340 -0.000 0.000 0.284 267 L C 0.607 177.378 176.870 -0.165 0.000 1.013 267 L CA -0.780 53.877 54.840 -0.305 0.000 0.819 267 L CB 1.504 43.290 42.059 -0.456 0.000 1.227 267 L HN 0.356 nan 8.230 nan 0.000 0.417 268 D N 1.600 121.933 120.400 -0.111 0.000 2.269 268 D HA -0.051 4.589 4.640 -0.000 0.000 0.208 268 D C 0.710 176.980 176.300 -0.050 0.000 0.963 268 D CA 1.227 55.179 54.000 -0.080 0.000 0.864 268 D CB 0.311 41.074 40.800 -0.063 0.000 0.936 268 D HN 0.395 nan 8.370 nan 0.000 0.505 269 R N -0.091 120.390 120.500 -0.031 0.000 2.605 269 R HA 0.164 4.504 4.340 -0.000 0.000 0.291 269 R C 0.300 176.625 176.300 0.041 0.000 1.226 269 R CA -0.304 55.801 56.100 0.009 0.000 0.981 269 R CB 0.209 30.515 30.300 0.011 0.000 1.215 269 R HN -0.195 nan 8.270 nan 0.000 0.428 270 N N 3.933 122.677 118.700 0.073 0.000 2.023 270 N HA -0.157 4.583 4.740 -0.000 0.000 0.200 270 N C -0.951 174.675 175.510 0.193 0.000 1.048 270 N CA 1.895 55.035 53.050 0.149 0.000 0.872 270 N CB -0.088 38.551 38.487 0.253 0.000 1.070 270 N HN 0.453 nan 8.380 nan 0.000 0.441 271 P HA -0.090 nan 4.420 nan 0.000 0.219 271 P C 0.173 177.521 177.300 0.080 0.000 1.146 271 P CA 1.396 64.561 63.100 0.110 0.000 0.808 271 P CB -0.001 31.732 31.700 0.053 0.000 0.779 272 D N -0.781 119.664 120.400 0.074 0.000 2.084 272 D HA -0.125 4.515 4.640 -0.000 0.000 0.196 272 D C 1.700 178.044 176.300 0.074 0.000 0.985 272 D CA 0.935 54.964 54.000 0.047 0.000 0.826 272 D CB -1.061 39.765 40.800 0.043 0.000 0.978 272 D HN 0.075 nan 8.370 nan 0.000 0.456 273 F N 1.044 120.987 119.950 -0.012 0.000 2.171 273 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 273 F C 2.286 178.127 175.800 0.070 0.000 1.090 273 F CA 1.254 59.251 58.000 -0.005 0.000 1.293 273 F CB -0.315 38.634 39.000 -0.085 0.000 1.013 273 F HN -0.107 nan 8.300 nan 0.000 0.486 274 T N 0.237 114.969 114.554 0.297 0.000 2.788 274 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 274 T C 2.215 176.949 174.700 0.057 0.000 1.044 274 T CA 1.233 63.483 62.100 0.251 0.000 1.139 274 T CB -0.742 68.288 68.868 0.270 0.000 0.867 274 T HN 0.353 nan 8.240 nan 0.000 0.454 275 A N 1.475 124.294 122.820 -0.002 0.000 1.902 275 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 275 A C 2.611 180.106 177.584 -0.147 0.000 1.181 275 A CA 1.905 53.887 52.037 -0.093 0.000 0.623 275 A CB -0.955 17.982 19.000 -0.105 0.000 0.818 275 A HN 0.433 nan 8.150 nan 0.000 0.443 276 S N 0.414 116.001 115.700 -0.188 0.000 2.387 276 S HA -0.158 4.312 4.470 -0.000 0.000 0.230 276 S C 2.253 176.714 174.600 -0.230 0.000 1.035 276 S CA 1.697 59.738 58.200 -0.265 0.000 1.014 276 S CB -0.313 62.635 63.200 -0.420 0.000 0.836 276 S HN 0.704 nan 8.310 nan 0.000 0.466 277 S N 1.134 116.723 115.700 -0.186 0.000 2.362 277 S HA -0.089 4.381 4.470 -0.000 0.000 0.221 277 S C 1.947 176.662 174.600 0.192 0.000 1.032 277 S CA 0.685 58.904 58.200 0.032 0.000 0.973 277 S CB -0.428 62.876 63.200 0.174 0.000 0.849 277 S HN 0.525 nan 8.310 nan 0.000 0.465 278 Q N 0.854 120.730 119.800 0.127 0.000 2.112 278 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 278 Q C 2.075 178.191 176.000 0.192 0.000 0.987 278 Q CA 1.441 57.353 55.803 0.183 0.000 0.858 278 Q CB -0.293 28.489 28.738 0.073 0.000 0.905 278 Q HN 0.521 nan 8.270 nan 0.000 0.420 279 I N 0.305 120.844 120.570 -0.052 0.000 2.179 279 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 279 I C 2.412 178.594 176.117 0.108 0.000 1.088 279 I CA 1.065 62.323 61.300 -0.071 0.000 1.357 279 I CB -0.406 37.474 38.000 -0.200 0.000 1.051 279 I HN 0.280 nan 8.210 nan 0.000 0.409 280 A N 0.325 123.149 122.820 0.007 0.000 1.933 280 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 280 A C 2.027 179.528 177.584 -0.138 0.000 1.175 280 A CA 1.577 53.556 52.037 -0.096 0.000 0.628 280 A CB -0.913 17.960 19.000 -0.212 0.000 0.814 280 A HN 0.372 nan 8.150 nan 0.000 0.444 281 F N 0.194 120.190 119.950 0.077 0.000 2.456 281 F HA 0.091 4.618 4.527 -0.000 0.000 0.298 281 F C 2.467 178.335 175.800 0.114 0.000 1.104 281 F CA 0.573 58.621 58.000 0.080 0.000 1.435 281 F CB -0.544 38.508 39.000 0.086 0.000 1.078 281 F HN 0.274 nan 8.300 nan 0.000 0.546 282 G N -0.131 108.882 108.800 0.355 0.000 2.421 282 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 282 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 282 G C 1.790 176.780 174.900 0.151 0.000 1.171 282 G CA 0.746 46.009 45.100 0.272 0.000 0.775 282 G HN 0.250 nan 8.290 nan 0.000 0.543 283 R N 0.658 121.242 120.500 0.140 0.000 2.096 283 R HA -0.088 4.252 4.340 -0.000 0.000 0.240 283 R C 2.810 179.143 176.300 0.055 0.000 1.139 283 R CA 1.869 58.021 56.100 0.088 0.000 0.952 283 R CB -0.526 29.796 30.300 0.036 0.000 0.854 283 R HN 0.274 nan 8.270 nan 0.000 0.436 284 A N 0.609 123.426 122.820 -0.005 0.000 1.908 284 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 284 A C 2.401 179.984 177.584 -0.001 0.000 1.181 284 A CA 1.839 53.847 52.037 -0.048 0.000 0.627 284 A CB -0.883 18.063 19.000 -0.090 0.000 0.818 284 A HN 0.605 nan 8.150 nan 0.000 0.445 285 A N -0.934 121.927 122.820 0.067 0.000 1.877 285 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 285 A C 2.044 179.662 177.584 0.056 0.000 1.186 285 A CA 2.207 54.278 52.037 0.056 0.000 0.620 285 A CB -0.926 18.123 19.000 0.081 0.000 0.822 285 A HN 0.759 nan 8.150 nan 0.000 0.443 286 H N -0.086 118.973 119.070 -0.019 0.000 2.319 286 H HA -0.066 4.489 4.556 -0.000 0.000 0.299 286 H C 2.192 177.508 175.328 -0.021 0.000 1.092 286 H CA 2.151 58.188 56.048 -0.018 0.000 1.302 286 H CB -0.148 29.608 29.762 -0.011 0.000 1.373 286 H HN 0.454 nan 8.280 nan 0.000 0.497 287 R N -0.691 119.762 120.500 -0.078 0.000 2.120 287 R HA -0.096 4.243 4.340 -0.000 0.000 0.234 287 R C 2.512 178.729 176.300 -0.138 0.000 1.123 287 R CA 1.649 57.668 56.100 -0.136 0.000 0.975 287 R CB -0.147 30.108 30.300 -0.074 0.000 0.866 287 R HN 0.409 nan 8.270 nan 0.000 0.446 288 M N 0.393 119.918 119.600 -0.125 0.000 2.132 288 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 288 M C 2.255 178.489 176.300 -0.109 0.000 1.065 288 M CA 1.559 56.775 55.300 -0.140 0.000 1.122 288 M CB -0.101 32.377 32.600 -0.204 0.000 1.365 288 M HN -0.062 nan 8.290 nan 0.000 0.411 289 K N -0.014 120.328 120.400 -0.095 0.000 2.217 289 K HA -0.102 4.218 4.320 -0.000 0.000 0.202 289 K C 1.880 178.419 176.600 -0.101 0.000 1.051 289 K CA 1.133 57.380 56.287 -0.066 0.000 0.952 289 K CB -0.041 32.440 32.500 -0.032 0.000 0.736 289 K HN 0.138 nan 8.250 nan 0.000 0.453 290 Q N 0.867 120.558 119.800 -0.181 0.000 2.226 290 Q HA -0.108 4.231 4.340 -0.000 0.000 0.204 290 Q C 1.147 177.090 176.000 -0.094 0.000 0.975 290 Q CA 1.396 57.095 55.803 -0.174 0.000 0.866 290 Q CB 0.005 28.588 28.738 -0.257 0.000 0.915 290 Q HN 0.609 nan 8.270 nan 0.000 0.440 291 Q N -0.796 118.956 119.800 -0.080 0.000 2.282 291 Q HA 0.220 4.560 4.340 -0.000 0.000 0.205 291 Q C 0.553 176.534 176.000 -0.032 0.000 0.915 291 Q CA 0.333 56.108 55.803 -0.046 0.000 0.949 291 Q CB 0.360 29.075 28.738 -0.039 0.000 1.035 291 Q HN 0.469 nan 8.270 nan 0.000 0.484 292 G N 0.744 109.526 108.800 -0.031 0.000 2.162 292 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 292 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 292 G C 0.045 174.948 174.900 0.005 0.000 0.976 292 G CA -0.031 45.063 45.100 -0.011 0.000 0.655 292 G HN 0.373 nan 8.290 nan 0.000 0.533 293 Q N 0.232 120.031 119.800 -0.001 0.000 2.312 293 Q HA 0.602 4.942 4.340 -0.000 0.000 0.236 293 Q C 0.452 176.504 176.000 0.087 0.000 0.965 293 Q CA 0.507 56.333 55.803 0.038 0.000 0.894 293 Q CB 1.331 30.049 28.738 -0.032 0.000 1.225 293 Q HN 0.799 nan 8.270 nan 0.000 0.478 294 S N -0.647 115.155 115.700 0.171 0.000 2.596 294 S HA 0.909 5.379 4.470 -0.000 0.000 0.270 294 S C -0.350 174.363 174.600 0.188 0.000 1.155 294 S CA -0.164 58.137 58.200 0.169 0.000 0.827 294 S CB 2.017 65.258 63.200 0.068 0.000 1.130 294 S HN 1.088 nan 8.310 nan 0.000 0.467 295 G N 0.118 108.967 108.800 0.082 0.000 2.373 295 G HA2 0.505 4.465 3.960 -0.000 0.000 0.634 295 G HA3 0.505 4.465 3.960 -0.000 0.000 0.634 295 G C -0.510 174.252 174.900 -0.230 0.000 1.267 295 G CA -0.170 44.839 45.100 -0.151 0.000 1.008 295 G HN 1.946 nan 8.290 nan 0.000 0.497 296 A N -0.679 121.841 122.820 -0.500 0.000 2.324 296 A HA 0.971 5.291 4.320 -0.000 0.000 0.330 296 A C -0.921 176.256 177.584 -0.679 0.000 1.165 296 A CA -0.384 51.438 52.037 -0.358 0.000 0.813 296 A CB 0.791 19.629 19.000 -0.271 0.000 1.197 296 A HN 1.419 nan 8.150 nan 0.000 0.484 297 F N -0.286 119.640 119.950 -0.039 0.000 2.613 297 F HA 0.607 5.134 4.527 -0.000 0.000 0.314 297 F C 0.851 176.629 175.800 -0.037 0.000 1.075 297 F CA -0.347 57.636 58.000 -0.027 0.000 0.945 297 F CB 2.138 41.135 39.000 -0.006 0.000 1.310 297 F HN 0.679 nan 8.300 nan 0.000 0.467 298 T N -2.168 112.468 114.554 0.137 0.000 2.862 298 T HA 0.377 4.727 4.350 -0.000 0.000 0.276 298 T C 1.107 175.819 174.700 0.020 0.000 0.974 298 T CA -0.150 61.974 62.100 0.039 0.000 0.966 298 T CB 1.319 70.197 68.868 0.017 0.000 1.072 298 T HN 0.806 nan 8.240 nan 0.000 0.538 299 V N -0.384 119.471 119.914 -0.097 0.000 3.140 299 V HA 0.014 4.134 4.120 -0.000 0.000 0.269 299 V C 1.794 177.920 176.094 0.054 0.000 1.149 299 V CA 1.206 63.449 62.300 -0.096 0.000 1.162 299 V CB -1.426 30.243 31.823 -0.257 0.000 0.756 299 V HN 0.790 nan 8.190 nan 0.000 0.523 300 L N -0.049 121.193 121.223 0.031 0.000 2.509 300 L HA 0.180 4.520 4.340 -0.000 0.000 0.222 300 L C 2.078 178.963 176.870 0.025 0.000 1.123 300 L CA 0.803 55.647 54.840 0.007 0.000 0.856 300 L CB -0.222 41.829 42.059 -0.013 0.000 0.985 300 L HN 0.411 nan 8.230 nan 0.000 0.456 301 E N -0.016 120.232 120.200 0.079 0.000 2.499 301 E HA 0.083 4.433 4.350 -0.000 0.000 0.199 301 E C -0.214 176.414 176.600 0.047 0.000 1.016 301 E CA -0.139 56.318 56.400 0.096 0.000 0.933 301 E CB 0.855 30.689 29.700 0.223 0.000 1.050 301 E HN 0.205 nan 8.360 nan 0.000 0.462 302 V N -1.645 118.307 119.914 0.064 0.000 2.487 302 V HA 0.772 4.892 4.120 -0.000 0.000 0.298 302 V C 0.051 176.156 176.094 0.018 0.000 1.028 302 V CA -1.261 61.051 62.300 0.020 0.000 0.860 302 V CB 1.283 33.159 31.823 0.087 0.000 0.991 302 V HN 0.070 nan 8.190 nan 0.000 0.427 303 A N 6.271 129.071 122.820 -0.034 0.000 2.498 303 A HA 0.528 4.848 4.320 -0.000 0.000 0.239 303 A C -1.002 176.537 177.584 -0.074 0.000 1.068 303 A CA -0.544 51.496 52.037 0.004 0.000 0.766 303 A CB -0.161 18.886 19.000 0.078 0.000 1.003 303 A HN 0.837 nan 8.150 nan 0.000 0.497 304 P HA -0.228 nan 4.420 nan 0.000 0.216 304 P C 1.183 178.448 177.300 -0.059 0.000 1.153 304 P CA 2.131 65.241 63.100 0.016 0.000 0.858 304 P CB -0.259 31.503 31.700 0.103 0.000 0.789 305 Y N -1.152 119.143 120.300 -0.009 0.000 2.483 305 Y HA -0.059 4.491 4.550 -0.000 0.000 0.291 305 Y C 1.861 177.740 175.900 -0.036 0.000 1.143 305 Y CA 0.626 58.714 58.100 -0.020 0.000 1.289 305 Y CB -1.748 36.705 38.460 -0.011 0.000 0.983 305 Y HN -0.139 nan 8.280 nan 0.000 0.556 306 L N 0.404 121.178 121.223 -0.748 0.000 2.201 306 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 306 L C 2.089 178.775 176.870 -0.307 0.000 1.105 306 L CA 0.736 55.204 54.840 -0.619 0.000 0.775 306 L CB -0.313 41.408 42.059 -0.563 0.000 0.913 306 L HN 0.398 nan 8.230 nan 0.000 0.440 307 L N -1.761 119.290 121.223 -0.287 0.000 2.478 307 L HA 0.020 4.360 4.340 -0.000 0.000 0.223 307 L C 1.326 178.106 176.870 -0.150 0.000 1.140 307 L CA 0.102 54.780 54.840 -0.270 0.000 0.842 307 L CB -0.432 41.407 42.059 -0.368 0.000 0.953 307 L HN 0.069 nan 8.230 nan 0.000 0.452 308 S N 0.766 116.409 115.700 -0.096 0.000 2.565 308 S HA 0.248 4.718 4.470 -0.000 0.000 0.274 308 S C -1.290 173.305 174.600 -0.008 0.000 1.309 308 S CA -1.248 56.932 58.200 -0.033 0.000 1.043 308 S CB 1.188 64.397 63.200 0.015 0.000 0.939 308 S HN 0.007 nan 8.310 nan 0.000 0.504 309 P HA 0.127 nan 4.420 nan 0.000 0.240 309 P C -0.139 177.176 177.300 0.024 0.000 1.190 309 P CA 0.269 63.376 63.100 0.013 0.000 0.781 309 P CB 0.216 31.920 31.700 0.007 0.000 0.931 310 E N 1.117 121.333 120.200 0.026 0.000 2.371 310 E HA 0.102 4.452 4.350 -0.000 0.000 0.257 310 E C 0.292 176.920 176.600 0.046 0.000 1.134 310 E CA -0.389 56.029 56.400 0.030 0.000 0.919 310 E CB 0.229 29.946 29.700 0.027 0.000 1.025 310 E HN 0.026 nan 8.360 nan 0.000 0.438 311 N N 0.882 119.605 118.700 0.038 0.000 2.525 311 N HA -0.060 4.680 4.740 -0.000 0.000 0.271 311 N C 0.768 176.299 175.510 0.035 0.000 1.194 311 N CA -0.269 52.805 53.050 0.041 0.000 0.964 311 N CB 0.598 39.098 38.487 0.023 0.000 1.126 311 N HN 0.348 nan 8.380 nan 0.000 0.452 312 L N 2.361 123.601 121.223 0.029 0.000 2.021 312 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 312 L C 1.208 178.054 176.870 -0.040 0.000 1.074 312 L CA 1.994 56.816 54.840 -0.030 0.000 0.760 312 L CB -0.833 41.121 42.059 -0.175 0.000 0.889 312 L HN 0.654 nan 8.230 nan 0.000 0.433 313 D N -0.459 119.919 120.400 -0.036 0.000 2.144 313 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 313 D C 1.833 178.123 176.300 -0.017 0.000 0.984 313 D CA 1.434 55.415 54.000 -0.032 0.000 0.834 313 D CB -0.285 40.501 40.800 -0.025 0.000 0.955 313 D HN 0.481 nan 8.370 nan 0.000 0.465 314 D N 0.150 120.546 120.400 -0.006 0.000 2.117 314 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 314 D C 2.167 178.469 176.300 0.003 0.000 0.982 314 D CA 0.334 54.334 54.000 0.001 0.000 0.828 314 D CB 0.027 40.831 40.800 0.007 0.000 0.967 314 D HN 0.108 nan 8.370 nan 0.000 0.464 315 L N 1.171 122.400 121.223 0.009 0.000 2.017 315 L HA -0.102 4.237 4.340 -0.000 0.000 0.208 315 L C 2.548 179.420 176.870 0.003 0.000 1.073 315 L CA 1.077 55.926 54.840 0.015 0.000 0.745 315 L CB -1.096 40.984 42.059 0.035 0.000 0.894 315 L HN 0.062 nan 8.230 nan 0.000 0.432 316 I N -0.612 119.952 120.570 -0.011 0.000 2.264 316 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 316 I C 2.448 178.558 176.117 -0.012 0.000 1.111 316 I CA 1.210 62.500 61.300 -0.018 0.000 1.382 316 I CB -0.458 37.521 38.000 -0.035 0.000 1.060 316 I HN 0.209 nan 8.210 nan 0.000 0.418 317 A N 0.209 123.023 122.820 -0.010 0.000 2.014 317 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 317 A C 2.459 180.040 177.584 -0.004 0.000 1.163 317 A CA 1.165 53.197 52.037 -0.008 0.000 0.652 317 A CB -0.322 18.673 19.000 -0.007 0.000 0.808 317 A HN 0.385 nan 8.150 nan 0.000 0.449 318 R N -1.540 118.959 120.500 -0.001 0.000 2.221 318 R HA 0.037 4.377 4.340 -0.000 0.000 0.195 318 R C 0.274 176.575 176.300 0.002 0.000 0.956 318 R CA 0.881 56.982 56.100 0.001 0.000 1.064 318 R CB 0.348 30.650 30.300 0.003 0.000 1.049 318 R HN 0.291 nan 8.270 nan 0.000 0.534 319 D N 0.191 120.594 120.400 0.003 0.000 2.454 319 D HA 0.111 4.751 4.640 -0.000 0.000 0.214 319 D C 0.610 176.911 176.300 0.002 0.000 1.088 319 D CA 0.126 54.129 54.000 0.005 0.000 0.855 319 D CB 0.907 41.713 40.800 0.011 0.000 1.025 319 D HN -0.052 nan 8.370 nan 0.000 0.502 320 V N 0.000 119.914 119.914 -0.000 0.000 2.409 320 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 320 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 320 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 320 V HN 0.000 nan 8.190 nan 0.000 0.556