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 3eck_1_A DATA FIRST_RESID 4 DATA SEQUENCE EIPKPVAPAP DILRCAYAEL VVTDLAKSRN FYVDVLGLHV SYEDENQIYL DATA SEQUENCE RSFEEFIHHN LVLTKGPVAA LKAMAFRVRT PEDVDKAEAY YQELGCRTER DATA SEQUENCE RKDGFVKGIG DALRVEDPLG FPYEFFFETT HVERLHMRYD LYSAGELVRL DATA SEQUENCE DHFNQVTPDV PRGRKYLEDL GFRVTEDIQD DEGTTYAAWM HRKGTVHDTA DATA SEQUENCE LTGGNGPRLH HVAFSTHEKH NIIQICDKMG ALRISDRIER GPGRHGVSNA DATA SEQUENCE FYLYILDPDN HRIEIYTQDY YTGDPDNPTI TWNVHDNQRR DWWGNPVVPS DATA SEQUENCE WYTEASKVLD LDGNVQEIIL RTDDSELEVT IGADGFSFTR AGDEDGSYHG DATA SEQUENCE QASKGFKLG 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.590 176.600 -0.017 0.000 1.382 4 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 4 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 5 I N 5.403 125.969 120.570 -0.006 0.000 2.312 5 I HA 0.274 4.444 4.170 0.001 0.000 0.291 5 I C -1.928 174.186 176.117 -0.005 0.000 1.031 5 I CA -1.690 59.600 61.300 -0.017 0.000 1.293 5 I CB 0.804 38.796 38.000 -0.013 0.000 1.403 5 I HN 0.229 nan 8.210 nan 0.000 0.484 6 P HA 0.045 nan 4.420 nan 0.000 0.272 6 P C -0.884 176.382 177.300 -0.057 0.000 1.223 6 P CA -0.596 62.478 63.100 -0.043 0.000 0.784 6 P CB 0.777 32.439 31.700 -0.063 0.000 0.923 7 K N 3.456 123.829 120.400 -0.045 0.000 2.316 7 K HA 0.284 4.605 4.320 0.001 0.000 0.289 7 K C -2.103 174.425 176.600 -0.121 0.000 1.070 7 K CA -1.710 54.546 56.287 -0.053 0.000 0.928 7 K CB -0.399 32.098 32.500 -0.005 0.000 1.039 7 K HN 0.279 nan 8.250 nan 0.000 0.480 8 P HA -0.106 nan 4.420 nan 0.000 0.267 8 P C 0.539 177.754 177.300 -0.143 0.000 1.201 8 P CA -0.388 62.528 63.100 -0.308 0.000 0.775 8 P CB 0.726 31.993 31.700 -0.723 0.000 0.854 9 V N 0.930 120.779 119.914 -0.108 0.000 2.453 9 V HA -0.120 4.000 4.120 0.001 0.000 0.247 9 V C 1.242 177.320 176.094 -0.025 0.000 1.048 9 V CA 1.659 63.928 62.300 -0.051 0.000 1.049 9 V CB -1.254 30.544 31.823 -0.043 0.000 0.672 9 V HN 0.678 nan 8.190 nan 0.000 0.457 10 A N 2.377 125.175 122.820 -0.038 0.000 2.498 10 A HA 0.343 4.663 4.320 0.001 0.000 0.239 10 A C -1.938 175.721 177.584 0.125 0.000 1.068 10 A CA -0.717 51.336 52.037 0.026 0.000 0.766 10 A CB -0.542 18.471 19.000 0.021 0.000 1.003 10 A HN 0.333 nan 8.150 nan 0.000 0.497 11 P HA 0.315 nan 4.420 nan 0.000 0.275 11 P C -0.126 177.215 177.300 0.069 0.000 1.227 11 P CA 0.048 63.195 63.100 0.077 0.000 0.781 11 P CB 0.800 32.507 31.700 0.011 0.000 0.906 12 A N 5.517 128.293 122.820 -0.073 0.000 2.483 12 A HA 0.356 4.676 4.320 0.001 0.000 0.238 12 A C -1.815 175.560 177.584 -0.348 0.000 1.070 12 A CA -1.058 50.676 52.037 -0.505 0.000 0.770 12 A CB -1.301 17.385 19.000 -0.523 0.000 1.008 12 A HN 0.458 nan 8.150 nan 0.000 0.497 13 P HA 0.026 nan 4.420 nan 0.000 0.269 13 P C -0.753 176.406 177.300 -0.236 0.000 1.209 13 P CA -0.083 62.849 63.100 -0.280 0.000 0.776 13 P CB 0.490 31.973 31.700 -0.361 0.000 0.876 14 D N 2.784 123.094 120.400 -0.151 0.000 2.374 14 D HA 0.173 4.813 4.640 0.001 0.000 0.240 14 D C -0.115 176.120 176.300 -0.108 0.000 1.229 14 D CA -0.209 53.711 54.000 -0.133 0.000 0.895 14 D CB -0.485 40.262 40.800 -0.090 0.000 1.046 14 D HN 0.198 nan 8.370 nan 0.000 0.498 15 I N 4.919 125.389 120.570 -0.168 0.000 2.371 15 I HA 0.045 4.216 4.170 0.001 0.000 0.290 15 I C 1.615 177.655 176.117 -0.128 0.000 1.028 15 I CA -0.569 60.652 61.300 -0.132 0.000 1.345 15 I CB 1.541 39.382 38.000 -0.266 0.000 1.407 15 I HN 0.309 nan 8.210 nan 0.000 0.501 16 L N 6.145 127.341 121.223 -0.046 0.000 2.084 16 L HA 0.134 4.474 4.340 0.001 0.000 0.202 16 L C 0.663 177.522 176.870 -0.019 0.000 1.074 16 L CA 0.819 55.642 54.840 -0.027 0.000 0.757 16 L CB -0.154 41.906 42.059 0.000 0.000 0.918 16 L HN 0.698 nan 8.230 nan 0.000 0.444 17 R N -1.570 118.941 120.500 0.019 0.000 2.825 17 R HA 0.263 4.603 4.340 0.001 0.000 0.274 17 R C -0.813 175.541 176.300 0.091 0.000 1.026 17 R CA -0.856 55.270 56.100 0.043 0.000 0.867 17 R CB 0.097 30.387 30.300 -0.017 0.000 1.268 17 R HN 0.055 nan 8.270 nan 0.000 0.491 18 C N 0.151 119.443 119.300 -0.013 0.000 2.634 18 C HA 0.668 5.129 4.460 0.001 0.000 0.417 18 C C 1.286 176.088 174.990 -0.313 0.000 1.334 18 C CA 0.369 59.135 59.018 -0.420 0.000 1.829 18 C CB 0.121 27.253 27.740 -1.013 0.000 2.665 18 C HN 0.954 nan 8.230 nan 0.000 0.614 19 A N 2.548 125.228 122.820 -0.234 0.000 1.917 19 A HA 0.590 4.910 4.320 0.001 0.000 0.200 19 A C 0.238 177.907 177.584 0.141 0.000 1.671 19 A CA 0.622 52.658 52.037 -0.002 0.000 1.034 19 A CB 0.067 19.192 19.000 0.208 0.000 1.057 19 A HN 1.652 nan 8.150 nan 0.000 0.507 20 Y N -2.907 117.434 120.300 0.067 0.000 2.656 20 Y HA 0.754 5.304 4.550 0.000 0.000 0.334 20 Y C -0.829 175.143 175.900 0.120 0.000 1.179 20 Y CA -1.224 56.939 58.100 0.105 0.000 1.050 20 Y CB 0.695 39.267 38.460 0.187 0.000 1.308 20 Y HN 0.419 nan 8.280 nan 0.000 0.456 21 A N 1.731 124.678 122.820 0.211 0.000 2.355 21 A HA 0.594 4.915 4.320 0.001 0.000 0.317 21 A C -1.278 176.362 177.584 0.093 0.000 1.094 21 A CA -0.773 51.244 52.037 -0.034 0.000 0.764 21 A CB 1.476 20.452 19.000 -0.039 0.000 1.230 21 A HN 0.798 nan 8.150 nan 0.000 0.448 22 E N 2.695 122.881 120.200 -0.024 0.000 2.109 22 E HA 0.535 4.886 4.350 0.001 0.000 0.278 22 E C -1.406 175.108 176.600 -0.142 0.000 0.954 22 E CA -0.305 56.069 56.400 -0.043 0.000 0.779 22 E CB 0.582 30.287 29.700 0.008 0.000 1.093 22 E HN 0.628 nan 8.360 nan 0.000 0.401 23 L N 4.548 125.664 121.223 -0.179 0.000 2.307 23 L HA 0.427 4.767 4.340 0.001 0.000 0.284 23 L C -0.457 176.335 176.870 -0.129 0.000 1.023 23 L CA -1.233 53.466 54.840 -0.235 0.000 0.810 23 L CB 1.817 43.658 42.059 -0.363 0.000 1.231 23 L HN 0.358 nan 8.230 nan 0.000 0.423 24 V N 3.982 123.862 119.914 -0.056 0.000 2.461 24 V HA 0.308 4.428 4.120 0.001 0.000 0.275 24 V C 0.221 176.389 176.094 0.123 0.000 1.047 24 V CA -0.494 61.817 62.300 0.018 0.000 0.955 24 V CB 1.481 33.314 31.823 0.016 0.000 0.988 24 V HN 0.551 nan 8.190 nan 0.000 0.471 25 V N 1.898 121.858 119.914 0.077 0.000 2.864 25 V HA 0.635 4.756 4.120 0.001 0.000 0.314 25 V C 0.761 176.879 176.094 0.041 0.000 1.073 25 V CA 0.146 62.503 62.300 0.095 0.000 0.956 25 V CB 1.641 33.528 31.823 0.105 0.000 1.023 25 V HN 0.830 nan 8.190 nan 0.000 0.435 26 T N -2.228 112.339 114.554 0.021 0.000 3.035 26 T HA 0.133 4.483 4.350 0.001 0.000 0.259 26 T C 0.412 175.115 174.700 0.005 0.000 1.078 26 T CA 1.139 63.240 62.100 0.003 0.000 1.132 26 T CB -0.065 68.793 68.868 -0.017 0.000 0.900 26 T HN 0.810 nan 8.240 nan 0.000 0.480 27 D N 0.282 120.689 120.400 0.012 0.000 2.421 27 D HA 0.262 4.902 4.640 0.001 0.000 0.254 27 D C 0.565 176.883 176.300 0.031 0.000 1.238 27 D CA -0.587 53.422 54.000 0.014 0.000 0.919 27 D CB 1.660 42.463 40.800 0.005 0.000 1.152 27 D HN 0.022 nan 8.370 nan 0.000 0.552 28 L N 4.352 125.592 121.223 0.029 0.000 2.046 28 L HA -0.025 4.315 4.340 0.001 0.000 0.208 28 L C 2.184 179.083 176.870 0.047 0.000 1.077 28 L CA 2.327 57.190 54.840 0.037 0.000 0.747 28 L CB -0.395 41.677 42.059 0.022 0.000 0.896 28 L HN 0.515 nan 8.230 nan 0.000 0.432 29 A N -0.806 122.034 122.820 0.034 0.000 1.877 29 A HA -0.249 4.071 4.320 0.001 0.000 0.216 29 A C 2.358 179.970 177.584 0.048 0.000 1.186 29 A CA 2.013 54.070 52.037 0.033 0.000 0.620 29 A CB -0.497 18.515 19.000 0.020 0.000 0.822 29 A HN 0.464 nan 8.150 nan 0.000 0.443 30 K N -0.158 120.269 120.400 0.044 0.000 2.097 30 K HA -0.067 4.253 4.320 0.001 0.000 0.205 30 K C 2.353 179.008 176.600 0.091 0.000 1.050 30 K CA 1.462 57.778 56.287 0.049 0.000 0.938 30 K CB -0.171 32.341 32.500 0.021 0.000 0.718 30 K HN 0.442 nan 8.250 nan 0.000 0.442 31 S N 0.762 116.533 115.700 0.119 0.000 2.383 31 S HA -0.126 4.344 4.470 0.001 0.000 0.227 31 S C 1.861 176.653 174.600 0.319 0.000 1.026 31 S CA 0.939 59.282 58.200 0.239 0.000 0.981 31 S CB -0.140 63.209 63.200 0.249 0.000 0.818 31 S HN 0.291 nan 8.310 nan 0.000 0.472 32 R N 1.554 122.166 120.500 0.186 0.000 2.081 32 R HA -0.095 4.246 4.340 0.001 0.000 0.235 32 R C 1.693 178.063 176.300 0.117 0.000 1.131 32 R CA 1.478 57.665 56.100 0.145 0.000 0.960 32 R CB -0.286 30.056 30.300 0.070 0.000 0.856 32 R HN 0.286 nan 8.270 nan 0.000 0.436 33 N N 0.087 118.844 118.700 0.095 0.000 2.149 33 N HA -0.199 4.541 4.740 0.001 0.000 0.188 33 N C 1.392 176.934 175.510 0.053 0.000 1.019 33 N CA 1.247 54.331 53.050 0.057 0.000 0.857 33 N CB -0.414 38.105 38.487 0.053 0.000 0.997 33 N HN 0.199 nan 8.380 nan 0.000 0.426 34 F N 0.314 120.216 119.950 -0.079 0.000 2.074 34 F HA -0.105 4.422 4.527 0.001 0.000 0.293 34 F C 1.847 177.496 175.800 -0.253 0.000 1.116 34 F CA 1.246 59.120 58.000 -0.209 0.000 1.212 34 F CB -0.453 38.345 39.000 -0.336 0.000 0.998 34 F HN -0.052 nan 8.300 nan 0.000 0.471 35 Y N -0.673 119.651 120.300 0.039 0.000 2.314 35 Y HA -0.089 4.462 4.550 0.000 0.000 0.293 35 Y C 2.241 178.027 175.900 -0.190 0.000 1.129 35 Y CA 1.369 59.407 58.100 -0.104 0.000 1.201 35 Y CB -0.684 37.788 38.460 0.020 0.000 0.999 35 Y HN -0.076 nan 8.280 nan 0.000 0.541 36 V N -0.762 119.157 119.914 0.008 0.000 2.490 36 V HA -0.120 4.001 4.120 0.001 0.000 0.238 36 V C 1.604 177.624 176.094 -0.124 0.000 1.056 36 V CA 1.539 63.796 62.300 -0.072 0.000 1.075 36 V CB -0.374 31.430 31.823 -0.031 0.000 0.746 36 V HN 0.197 nan 8.190 nan 0.000 0.479 37 D N 0.355 120.697 120.400 -0.096 0.000 2.149 37 D HA -0.073 4.568 4.640 0.001 0.000 0.201 37 D C 2.107 178.317 176.300 -0.150 0.000 0.972 37 D CA 1.143 55.083 54.000 -0.101 0.000 0.835 37 D CB 0.003 40.768 40.800 -0.058 0.000 0.966 37 D HN 0.299 nan 8.370 nan 0.000 0.476 38 V N 0.843 120.626 119.914 -0.218 0.000 2.331 38 V HA -0.079 4.042 4.120 0.001 0.000 0.242 38 V C 2.445 178.330 176.094 -0.348 0.000 1.034 38 V CA 0.960 63.083 62.300 -0.295 0.000 1.027 38 V CB -0.265 31.312 31.823 -0.410 0.000 0.667 38 V HN 0.118 nan 8.190 nan 0.000 0.457 39 L N 0.197 121.155 121.223 -0.441 0.000 2.477 39 L HA 0.324 4.664 4.340 0.001 0.000 0.220 39 L C 1.746 178.424 176.870 -0.320 0.000 1.106 39 L CA 0.882 55.480 54.840 -0.404 0.000 0.851 39 L CB -0.352 41.414 42.059 -0.489 0.000 0.994 39 L HN 0.605 nan 8.230 nan 0.000 0.462 40 G N 0.923 109.549 108.800 -0.290 0.000 2.143 40 G HA2 -0.278 3.682 3.960 0.001 0.000 0.248 40 G HA3 -0.278 3.682 3.960 0.001 0.000 0.248 40 G C 0.269 174.903 174.900 -0.442 0.000 0.991 40 G CA -0.125 44.782 45.100 -0.321 0.000 0.689 40 G HN 0.209 nan 8.290 nan 0.000 0.522 41 L N 0.908 121.928 121.223 -0.339 0.000 2.483 41 L HA 0.286 4.626 4.340 0.001 0.000 0.275 41 L C 1.013 177.672 176.870 -0.353 0.000 1.220 41 L CA -0.450 54.208 54.840 -0.302 0.000 0.833 41 L CB 0.350 42.297 42.059 -0.186 0.000 1.102 41 L HN 0.208 nan 8.230 nan 0.000 0.490 42 H N 1.438 120.504 119.070 -0.007 0.000 2.489 42 H HA 0.229 4.785 4.556 0.000 0.000 0.322 42 H C -0.594 174.738 175.328 0.006 0.000 1.091 42 H CA -0.672 55.384 56.048 0.012 0.000 1.291 42 H CB 1.635 31.419 29.762 0.037 0.000 1.436 42 H HN 0.204 nan 8.280 nan 0.000 0.480 43 V N 3.410 123.381 119.914 0.094 0.000 2.427 43 V HA -0.042 4.079 4.120 0.001 0.000 0.268 43 V C 1.084 177.212 176.094 0.057 0.000 1.046 43 V CA 0.226 62.562 62.300 0.060 0.000 0.970 43 V CB 1.105 32.942 31.823 0.024 0.000 1.001 43 V HN 0.837 nan 8.190 nan 0.000 0.476 44 S N 3.422 119.147 115.700 0.043 0.000 2.439 44 S HA 0.146 4.616 4.470 0.001 0.000 0.224 44 S C -0.099 174.550 174.600 0.082 0.000 1.029 44 S CA 0.585 58.756 58.200 -0.048 0.000 0.946 44 S CB 0.069 63.075 63.200 -0.322 0.000 0.797 44 S HN 0.742 nan 8.310 nan 0.000 0.504 45 Y N 0.967 121.279 120.300 0.020 0.000 2.521 45 Y HA 0.407 4.958 4.550 0.000 0.000 0.326 45 Y C -1.853 174.126 175.900 0.133 0.000 1.176 45 Y CA -1.087 57.036 58.100 0.038 0.000 1.079 45 Y CB 0.826 39.242 38.460 -0.073 0.000 1.341 45 Y HN 0.180 nan 8.280 nan 0.000 0.456 46 E N 3.024 122.823 120.200 -0.669 0.000 2.392 46 E HA 0.626 4.977 4.350 0.001 0.000 0.279 46 E C -1.927 174.349 176.600 -0.540 0.000 0.964 46 E CA -0.907 55.285 56.400 -0.346 0.000 0.777 46 E CB 3.088 32.710 29.700 -0.129 0.000 1.249 46 E HN 0.491 nan 8.360 nan 0.000 0.449 47 D N 0.326 120.642 120.400 -0.141 0.000 3.076 47 D HA 0.161 4.802 4.640 0.001 0.000 0.301 47 D C 0.119 176.419 176.300 -0.001 0.000 1.260 47 D CA -0.645 53.319 54.000 -0.059 0.000 1.027 47 D CB 0.191 41.041 40.800 0.083 0.000 1.370 47 D HN 0.498 nan 8.370 nan 0.000 0.602 48 E N -1.167 119.046 120.200 0.022 0.000 2.489 48 E HA 0.164 4.514 4.350 0.001 0.000 0.193 48 E C 0.410 177.028 176.600 0.030 0.000 1.057 48 E CA 0.080 56.491 56.400 0.019 0.000 0.866 48 E CB 0.068 29.777 29.700 0.015 0.000 0.916 48 E HN 0.242 nan 8.360 nan 0.000 0.500 49 N N 0.016 118.746 118.700 0.050 0.000 2.397 49 N HA 0.071 4.811 4.740 0.001 0.000 0.190 49 N C -0.095 175.435 175.510 0.035 0.000 1.099 49 N CA 0.426 53.503 53.050 0.044 0.000 0.876 49 N CB 0.856 39.376 38.487 0.054 0.000 1.143 49 N HN 0.096 nan 8.380 nan 0.000 0.468 50 Q N 0.149 119.987 119.800 0.064 0.000 2.418 50 Q HA 0.554 4.894 4.340 0.001 0.000 0.282 50 Q C -1.194 174.837 176.000 0.052 0.000 1.044 50 Q CA -0.461 55.352 55.803 0.017 0.000 0.813 50 Q CB 3.021 31.779 28.738 0.032 0.000 1.428 50 Q HN -0.000 nan 8.270 nan 0.000 0.402 51 I N 1.661 122.193 120.570 -0.063 0.000 2.418 51 I HA 0.362 4.533 4.170 0.001 0.000 0.287 51 I C -1.297 174.747 176.117 -0.121 0.000 1.008 51 I CA -0.751 60.547 61.300 -0.005 0.000 1.104 51 I CB 1.136 39.124 38.000 -0.020 0.000 1.264 51 I HN 0.521 nan 8.210 nan 0.000 0.438 52 Y N 6.610 126.900 120.300 -0.017 0.000 2.335 52 Y HA 0.620 5.170 4.550 0.000 0.000 0.339 52 Y C -0.206 175.676 175.900 -0.030 0.000 0.987 52 Y CA -0.602 57.464 58.100 -0.056 0.000 1.140 52 Y CB 1.221 39.709 38.460 0.046 0.000 1.173 52 Y HN 0.304 nan 8.280 nan 0.000 0.486 53 L N 4.995 126.262 121.223 0.074 0.000 2.370 53 L HA 0.733 5.073 4.340 0.001 0.000 0.266 53 L C -0.558 176.383 176.870 0.119 0.000 1.002 53 L CA -1.117 53.762 54.840 0.065 0.000 0.818 53 L CB 2.436 44.488 42.059 -0.013 0.000 1.325 53 L HN 0.626 nan 8.230 nan 0.000 0.418 54 R N 0.100 120.671 120.500 0.118 0.000 2.837 54 R HA 0.747 5.088 4.340 0.001 0.000 0.271 54 R C -0.748 175.664 176.300 0.186 0.000 0.993 54 R CA -0.707 55.477 56.100 0.140 0.000 0.931 54 R CB 1.814 32.155 30.300 0.068 0.000 1.206 54 R HN 0.643 nan 8.270 nan 0.000 0.474 55 S N 0.592 116.415 115.700 0.205 0.000 2.655 55 S HA 0.155 4.625 4.470 0.001 0.000 0.265 55 S C 0.666 175.424 174.600 0.264 0.000 1.240 55 S CA -0.740 57.608 58.200 0.246 0.000 0.986 55 S CB 0.331 63.693 63.200 0.270 0.000 0.985 55 S HN 0.590 nan 8.310 nan 0.000 0.562 56 F N 1.287 121.307 119.950 0.117 0.000 2.171 56 F HA -0.002 4.525 4.527 0.000 0.000 0.300 56 F C 2.071 177.897 175.800 0.044 0.000 1.090 56 F CA 1.681 59.706 58.000 0.041 0.000 1.293 56 F CB -0.274 38.793 39.000 0.113 0.000 1.013 56 F HN 0.736 nan 8.300 nan 0.000 0.486 57 E N -0.678 119.597 120.200 0.125 0.000 2.498 57 E HA 0.008 4.358 4.350 0.001 0.000 0.203 57 E C 0.079 176.700 176.600 0.036 0.000 1.013 57 E CA -0.167 56.269 56.400 0.059 0.000 0.927 57 E CB 0.194 29.989 29.700 0.158 0.000 1.012 57 E HN 0.156 nan 8.360 nan 0.000 0.482 58 E N 0.616 120.831 120.200 0.026 0.000 2.338 58 E HA 0.019 4.369 4.350 0.001 0.000 0.272 58 E C 0.067 176.654 176.600 -0.022 0.000 1.029 58 E CA -0.169 56.218 56.400 -0.022 0.000 0.872 58 E CB 0.398 30.078 29.700 -0.033 0.000 1.015 58 E HN 0.157 nan 8.360 nan 0.000 0.417 59 F N 4.682 124.558 119.950 -0.124 0.000 2.712 59 F HA 0.311 4.839 4.527 0.000 0.000 0.297 59 F C 0.656 176.342 175.800 -0.189 0.000 1.114 59 F CA -0.633 57.265 58.000 -0.169 0.000 1.305 59 F CB -0.496 38.362 39.000 -0.236 0.000 1.086 59 F HN 0.384 nan 8.300 nan 0.000 0.599 60 I N -0.452 119.538 120.570 -0.967 0.000 3.194 60 I HA 0.058 4.228 4.170 0.001 0.000 0.283 60 I C 2.105 178.077 176.117 -0.242 0.000 1.199 60 I CA -0.293 60.673 61.300 -0.555 0.000 1.328 60 I CB 0.231 37.911 38.000 -0.533 0.000 1.404 60 I HN 0.151 nan 8.210 nan 0.000 0.618 61 H N 2.442 121.352 119.070 -0.266 0.000 2.352 61 H HA -0.132 4.424 4.556 0.001 0.000 0.299 61 H C -0.128 175.163 175.328 -0.061 0.000 1.097 61 H CA 2.075 58.026 56.048 -0.161 0.000 1.311 61 H CB 0.146 29.812 29.762 -0.159 0.000 1.377 61 H HN 0.821 nan 8.280 nan 0.000 0.504 62 H N -3.145 115.905 119.070 -0.032 0.000 3.037 62 H HA 0.151 4.708 4.556 0.001 0.000 0.336 62 H C -0.687 174.657 175.328 0.026 0.000 1.323 62 H CA -0.581 55.455 56.048 -0.021 0.000 1.159 62 H CB 0.437 30.235 29.762 0.060 0.000 1.882 62 H HN 0.035 nan 8.280 nan 0.000 0.535 63 N N -0.178 118.670 118.700 0.246 0.000 2.250 63 N HA 0.185 4.925 4.740 0.001 0.000 0.190 63 N C -0.641 175.084 175.510 0.358 0.000 1.116 63 N CA 0.027 53.248 53.050 0.285 0.000 0.881 63 N CB 1.013 39.678 38.487 0.297 0.000 1.006 63 N HN 0.247 nan 8.380 nan 0.000 0.491 64 L N 0.889 122.282 121.223 0.284 0.000 2.543 64 L HA 0.439 4.780 4.340 0.001 0.000 0.265 64 L C -1.782 175.015 176.870 -0.121 0.000 0.945 64 L CA -0.738 54.178 54.840 0.126 0.000 0.869 64 L CB 1.899 44.014 42.059 0.094 0.000 1.294 64 L HN -0.298 nan 8.230 nan 0.000 0.405 65 V N 5.960 125.735 119.914 -0.231 0.000 2.384 65 V HA 0.490 4.610 4.120 0.001 0.000 0.287 65 V C -0.174 175.700 176.094 -0.367 0.000 1.020 65 V CA -0.529 61.453 62.300 -0.531 0.000 0.850 65 V CB 1.551 32.928 31.823 -0.744 0.000 0.987 65 V HN 0.575 nan 8.190 nan 0.000 0.436 66 L N 4.557 125.566 121.223 -0.356 0.000 2.257 66 L HA 0.569 4.909 4.340 0.001 0.000 0.290 66 L C 0.146 176.903 176.870 -0.188 0.000 1.044 66 L CA -0.014 54.687 54.840 -0.231 0.000 0.810 66 L CB 1.371 43.326 42.059 -0.174 0.000 1.193 66 L HN 0.564 nan 8.230 nan 0.000 0.425 67 T N 3.016 117.492 114.554 -0.130 0.000 2.786 67 T HA 0.207 4.558 4.350 0.001 0.000 0.283 67 T C -0.098 174.581 174.700 -0.034 0.000 0.992 67 T CA -0.655 61.394 62.100 -0.087 0.000 0.954 67 T CB 1.676 70.494 68.868 -0.084 0.000 0.934 67 T HN 0.381 nan 8.240 nan 0.000 0.440 68 K N 2.182 122.573 120.400 -0.015 0.000 2.382 68 K HA 0.494 4.814 4.320 0.001 0.000 0.275 68 K C 0.180 176.782 176.600 0.002 0.000 1.009 68 K CA 0.036 56.324 56.287 0.001 0.000 0.970 68 K CB 0.340 32.844 32.500 0.007 0.000 0.934 68 K HN 0.882 nan 8.250 nan 0.000 0.479 69 G N 3.161 111.965 108.800 0.006 0.000 2.576 69 G HA2 0.266 4.226 3.960 0.001 0.000 0.290 69 G HA3 0.266 4.226 3.960 0.001 0.000 0.290 69 G C -2.461 172.440 174.900 0.002 0.000 1.442 69 G CA -0.847 44.255 45.100 0.004 0.000 0.792 69 G HN 0.391 nan 8.290 nan 0.000 0.491 70 P HA 0.097 nan 4.420 nan 0.000 0.220 70 P C 0.315 177.608 177.300 -0.011 0.000 1.152 70 P CA 0.622 63.718 63.100 -0.007 0.000 0.812 70 P CB 0.526 32.221 31.700 -0.008 0.000 0.792 71 V N 0.622 120.531 119.914 -0.009 0.000 2.443 71 V HA 0.538 4.658 4.120 0.001 0.000 0.293 71 V C 0.140 176.234 176.094 0.001 0.000 1.021 71 V CA -1.439 60.853 62.300 -0.014 0.000 0.848 71 V CB 1.276 33.088 31.823 -0.019 0.000 0.998 71 V HN 0.085 nan 8.190 nan 0.000 0.424 72 A N 4.067 126.884 122.820 -0.007 0.000 2.488 72 A HA 0.793 5.114 4.320 0.001 0.000 0.249 72 A C 0.445 178.085 177.584 0.094 0.000 1.083 72 A CA 0.763 52.823 52.037 0.038 0.000 0.768 72 A CB 0.133 19.073 19.000 -0.101 0.000 1.017 72 A HN 1.862 nan 8.150 nan 0.000 0.496 73 A N 1.829 124.780 122.820 0.218 0.000 2.567 73 A HA 0.533 4.853 4.320 0.001 0.000 0.291 73 A C -1.043 176.564 177.584 0.037 0.000 1.048 73 A CA -0.626 51.502 52.037 0.151 0.000 0.661 73 A CB 0.257 19.273 19.000 0.027 0.000 1.288 73 A HN 1.939 nan 8.150 nan 0.000 0.424 74 L N 0.930 122.136 121.223 -0.029 0.000 2.361 74 L HA 0.479 4.819 4.340 0.001 0.000 0.278 74 L C 1.111 177.918 176.870 -0.104 0.000 1.113 74 L CA 0.533 55.303 54.840 -0.116 0.000 0.849 74 L CB 0.465 42.466 42.059 -0.097 0.000 1.155 74 L HN 0.859 nan 8.230 nan 0.000 0.452 75 K N 4.001 124.329 120.400 -0.121 0.000 2.166 75 K HA 0.426 4.746 4.320 0.001 0.000 0.201 75 K C -0.076 176.438 176.600 -0.143 0.000 1.052 75 K CA 0.726 56.948 56.287 -0.109 0.000 0.969 75 K CB 0.303 32.752 32.500 -0.084 0.000 0.761 75 K HN 0.780 nan 8.250 nan 0.000 0.459 76 A N 0.616 123.323 122.820 -0.189 0.000 2.577 76 A HA 0.502 4.822 4.320 0.001 0.000 0.297 76 A C -1.523 175.809 177.584 -0.421 0.000 1.060 76 A CA -0.796 51.085 52.037 -0.260 0.000 0.697 76 A CB 1.129 19.964 19.000 -0.275 0.000 1.281 76 A HN 0.133 nan 8.150 nan 0.000 0.402 77 M N 2.027 121.308 119.600 -0.530 0.000 2.101 77 M HA 0.578 5.058 4.480 0.001 0.000 0.340 77 M C 0.151 175.884 176.300 -0.944 0.000 1.057 77 M CA -0.124 54.558 55.300 -1.029 0.000 0.984 77 M CB 1.812 33.633 32.600 -1.297 0.000 1.560 77 M HN 0.904 nan 8.290 nan 0.000 0.435 78 A N 3.857 126.111 122.820 -0.943 0.000 2.317 78 A HA 0.872 5.192 4.320 0.001 0.000 0.327 78 A C -1.270 175.945 177.584 -0.616 0.000 1.178 78 A CA -0.437 51.164 52.037 -0.727 0.000 0.817 78 A CB 0.453 18.857 19.000 -0.993 0.000 1.189 78 A HN 0.725 nan 8.150 nan 0.000 0.489 79 F N 1.068 120.842 119.950 -0.293 0.000 2.482 79 F HA 0.539 5.067 4.527 0.000 0.000 0.331 79 F C 0.721 176.337 175.800 -0.307 0.000 1.115 79 F CA -0.454 57.413 58.000 -0.222 0.000 0.955 79 F CB 1.833 40.687 39.000 -0.243 0.000 1.136 79 F HN 0.632 nan 8.300 nan 0.000 0.452 80 R N 2.623 122.976 120.500 -0.246 0.000 2.357 80 R HA 0.636 4.976 4.340 0.001 0.000 0.296 80 R C -0.840 175.357 176.300 -0.171 0.000 1.052 80 R CA -0.535 55.203 56.100 -0.604 0.000 0.988 80 R CB 1.012 30.958 30.300 -0.589 0.000 1.025 80 R HN 0.641 nan 8.270 nan 0.000 0.469 81 V N 1.741 121.600 119.914 -0.091 0.000 2.975 81 V HA 0.418 4.538 4.120 0.001 0.000 0.318 81 V C 1.229 177.415 176.094 0.154 0.000 1.077 81 V CA -0.781 61.557 62.300 0.064 0.000 1.000 81 V CB 1.771 33.660 31.823 0.110 0.000 1.066 81 V HN 0.919 nan 8.190 nan 0.000 0.452 82 R N 0.717 121.271 120.500 0.089 0.000 2.092 82 R HA 0.039 4.379 4.340 0.001 0.000 0.231 82 R C 0.879 177.191 176.300 0.021 0.000 1.119 82 R CA 1.651 57.811 56.100 0.100 0.000 0.970 82 R CB -0.058 30.251 30.300 0.016 0.000 0.864 82 R HN 1.053 nan 8.270 nan 0.000 0.440 83 T N -4.566 109.893 114.554 -0.158 0.000 2.883 83 T HA 0.382 4.732 4.350 0.001 0.000 0.296 83 T C -2.409 172.010 174.700 -0.468 0.000 1.117 83 T CA -2.004 59.772 62.100 -0.540 0.000 1.006 83 T CB 2.199 70.885 68.868 -0.302 0.000 1.191 83 T HN -0.226 nan 8.240 nan 0.000 0.508 84 P HA -0.088 nan 4.420 nan 0.000 0.218 84 P C 1.392 178.664 177.300 -0.047 0.000 1.148 84 P CA 0.960 63.967 63.100 -0.155 0.000 0.822 84 P CB 0.057 31.689 31.700 -0.113 0.000 0.784 85 E N -0.333 119.812 120.200 -0.090 0.000 2.338 85 E HA -0.170 4.180 4.350 0.001 0.000 0.197 85 E C 1.165 177.752 176.600 -0.022 0.000 1.007 85 E CA 0.898 57.273 56.400 -0.041 0.000 0.849 85 E CB -1.151 28.518 29.700 -0.052 0.000 0.774 85 E HN 0.369 nan 8.360 nan 0.000 0.506 86 D N 1.044 121.425 120.400 -0.030 0.000 2.269 86 D HA -0.049 4.591 4.640 0.001 0.000 0.208 86 D C 1.988 178.297 176.300 0.016 0.000 0.963 86 D CA 0.515 54.501 54.000 -0.023 0.000 0.864 86 D CB 0.351 41.134 40.800 -0.028 0.000 0.936 86 D HN 0.081 nan 8.370 nan 0.000 0.505 87 V N 1.597 121.559 119.914 0.080 0.000 2.358 87 V HA -0.196 3.924 4.120 0.001 0.000 0.246 87 V C 2.017 178.172 176.094 0.102 0.000 1.047 87 V CA 1.473 63.857 62.300 0.139 0.000 1.035 87 V CB -0.336 31.609 31.823 0.204 0.000 0.658 87 V HN 0.054 nan 8.190 nan 0.000 0.452 88 D N 0.405 120.849 120.400 0.073 0.000 2.123 88 D HA -0.176 4.464 4.640 0.001 0.000 0.196 88 D C 2.227 178.558 176.300 0.051 0.000 0.992 88 D CA 1.372 55.410 54.000 0.063 0.000 0.833 88 D CB -0.181 40.644 40.800 0.042 0.000 0.954 88 D HN 0.438 nan 8.370 nan 0.000 0.455 89 K N 0.840 121.252 120.400 0.020 0.000 2.063 89 K HA -0.079 4.241 4.320 0.001 0.000 0.208 89 K C 2.181 178.787 176.600 0.010 0.000 1.048 89 K CA 1.232 57.523 56.287 0.006 0.000 0.928 89 K CB -0.118 32.357 32.500 -0.040 0.000 0.713 89 K HN 0.026 nan 8.250 nan 0.000 0.442 90 A N 1.342 124.133 122.820 -0.048 0.000 1.902 90 A HA -0.253 4.067 4.320 0.001 0.000 0.217 90 A C 2.097 179.791 177.584 0.184 0.000 1.181 90 A CA 1.722 53.713 52.037 -0.077 0.000 0.623 90 A CB -0.463 18.333 19.000 -0.340 0.000 0.818 90 A HN 0.381 nan 8.150 nan 0.000 0.443 91 E N -0.352 119.943 120.200 0.158 0.000 2.051 91 E HA -0.141 4.210 4.350 0.001 0.000 0.192 91 E C 2.212 178.918 176.600 0.177 0.000 0.991 91 E CA 1.062 57.573 56.400 0.186 0.000 0.799 91 E CB -0.246 29.540 29.700 0.143 0.000 0.748 91 E HN 0.557 nan 8.360 nan 0.000 0.449 92 A N 0.048 122.947 122.820 0.131 0.000 1.933 92 A HA -0.204 4.117 4.320 0.001 0.000 0.218 92 A C 2.004 179.647 177.584 0.099 0.000 1.175 92 A CA 1.407 53.501 52.037 0.096 0.000 0.628 92 A CB -0.846 18.194 19.000 0.068 0.000 0.814 92 A HN 0.523 nan 8.150 nan 0.000 0.444 93 Y N -1.136 119.153 120.300 -0.019 0.000 2.114 93 Y HA -0.258 4.293 4.550 0.001 0.000 0.284 93 Y C 2.209 178.021 175.900 -0.148 0.000 1.143 93 Y CA 2.238 60.267 58.100 -0.117 0.000 1.135 93 Y CB -0.418 37.916 38.460 -0.211 0.000 0.980 93 Y HN 0.382 nan 8.280 nan 0.000 0.499 94 Y N 0.084 120.500 120.300 0.193 0.000 2.373 94 Y HA -0.206 4.345 4.550 0.000 0.000 0.293 94 Y C 2.540 178.467 175.900 0.044 0.000 1.129 94 Y CA 1.534 59.712 58.100 0.130 0.000 1.226 94 Y CB -0.420 38.148 38.460 0.181 0.000 1.000 94 Y HN 0.231 nan 8.280 nan 0.000 0.549 95 Q N -0.024 119.873 119.800 0.163 0.000 2.079 95 Q HA -0.244 4.097 4.340 0.001 0.000 0.200 95 Q C 2.161 178.167 176.000 0.009 0.000 0.974 95 Q CA 1.653 57.506 55.803 0.083 0.000 0.840 95 Q CB -0.130 28.654 28.738 0.077 0.000 0.898 95 Q HN 0.533 nan 8.270 nan 0.000 0.430 96 E N 0.139 120.311 120.200 -0.047 0.000 2.153 96 E HA -0.193 4.157 4.350 0.001 0.000 0.194 96 E C 1.401 177.920 176.600 -0.135 0.000 0.988 96 E CA 0.520 56.856 56.400 -0.106 0.000 0.811 96 E CB 0.172 29.773 29.700 -0.165 0.000 0.746 96 E HN 0.163 nan 8.360 nan 0.000 0.466 97 L N -0.044 121.082 121.223 -0.162 0.000 2.551 97 L HA 0.092 4.432 4.340 0.001 0.000 0.228 97 L C 1.531 178.369 176.870 -0.054 0.000 1.153 97 L CA 1.581 56.338 54.840 -0.138 0.000 0.851 97 L CB -0.471 41.486 42.059 -0.170 0.000 0.959 97 L HN 0.365 nan 8.230 nan 0.000 0.451 98 G N -1.594 107.195 108.800 -0.018 0.000 2.147 98 G HA2 -0.291 3.669 3.960 0.001 0.000 0.244 98 G HA3 -0.291 3.669 3.960 0.001 0.000 0.244 98 G C 0.476 175.392 174.900 0.026 0.000 1.005 98 G CA 0.272 45.372 45.100 0.000 0.000 0.713 98 G HN 0.345 nan 8.290 nan 0.000 0.515 99 C N 0.238 119.582 119.300 0.074 0.000 2.466 99 C HA 0.605 5.065 4.460 0.001 0.000 0.379 99 C C 1.365 176.409 174.990 0.090 0.000 1.251 99 C CA -0.844 58.234 59.018 0.100 0.000 2.263 99 C CB 0.880 28.756 27.740 0.227 0.000 2.511 99 C HN 0.627 nan 8.230 nan 0.000 0.573 100 R N 1.712 122.244 120.500 0.054 0.000 2.489 100 R HA 0.316 4.656 4.340 0.001 0.000 0.287 100 R C 0.172 176.508 176.300 0.061 0.000 1.053 100 R CA 0.603 56.732 56.100 0.048 0.000 1.036 100 R CB 0.413 30.727 30.300 0.023 0.000 0.966 100 R HN 0.974 nan 8.270 nan 0.000 0.432 101 T N 0.440 115.043 114.554 0.082 0.000 2.907 101 T HA 0.401 4.751 4.350 0.001 0.000 0.292 101 T C -0.789 173.986 174.700 0.126 0.000 1.043 101 T CA -0.949 61.214 62.100 0.104 0.000 1.003 101 T CB 2.050 71.001 68.868 0.139 0.000 1.084 101 T HN 0.649 nan 8.240 nan 0.000 0.483 102 E N 0.844 121.150 120.200 0.178 0.000 2.263 102 E HA 0.498 4.848 4.350 0.001 0.000 0.268 102 E C -1.273 175.552 176.600 0.375 0.000 0.884 102 E CA -0.815 55.740 56.400 0.260 0.000 0.766 102 E CB 1.766 31.663 29.700 0.327 0.000 1.196 102 E HN 0.598 nan 8.360 nan 0.000 0.416 103 R N 3.169 123.816 120.500 0.245 0.000 2.393 103 R HA 0.430 4.770 4.340 0.001 0.000 0.310 103 R C -1.066 175.266 176.300 0.053 0.000 0.968 103 R CA -0.358 55.866 56.100 0.207 0.000 0.867 103 R CB 0.921 31.309 30.300 0.146 0.000 1.124 103 R HN 0.437 nan 8.270 nan 0.000 0.450 104 R N 3.937 124.413 120.500 -0.040 0.000 2.451 104 R HA 0.173 4.514 4.340 0.001 0.000 0.307 104 R C 0.321 176.574 176.300 -0.079 0.000 0.965 104 R CA -0.677 55.287 56.100 -0.226 0.000 0.865 104 R CB 1.753 31.632 30.300 -0.703 0.000 1.174 104 R HN 0.670 nan 8.270 nan 0.000 0.455 105 K N 1.890 122.264 120.400 -0.043 0.000 2.209 105 K HA -0.129 4.192 4.320 0.001 0.000 0.204 105 K C -0.138 176.460 176.600 -0.004 0.000 1.048 105 K CA 1.475 57.765 56.287 0.005 0.000 0.940 105 K CB 0.399 32.901 32.500 0.005 0.000 0.729 105 K HN 0.474 nan 8.250 nan 0.000 0.451 106 D N 0.372 120.739 120.400 -0.055 0.000 2.462 106 D HA 0.170 4.810 4.640 0.001 0.000 0.221 106 D C 0.144 176.396 176.300 -0.081 0.000 1.173 106 D CA 0.619 54.584 54.000 -0.058 0.000 0.831 106 D CB 0.836 41.595 40.800 -0.069 0.000 1.001 106 D HN 0.453 nan 8.370 nan 0.000 0.499 107 G N 0.349 109.097 108.800 -0.087 0.000 2.781 107 G HA2 -0.284 3.676 3.960 0.001 0.000 0.683 107 G HA3 -0.284 3.676 3.960 0.001 0.000 0.683 107 G C 0.156 174.962 174.900 -0.157 0.000 1.390 107 G CA -0.740 44.337 45.100 -0.038 0.000 0.850 107 G HN 0.177 nan 8.290 nan 0.000 0.557 108 F N 0.058 120.029 119.950 0.035 0.000 2.619 108 F HA 0.380 4.908 4.527 0.001 0.000 0.293 108 F C 1.714 177.531 175.800 0.028 0.000 1.119 108 F CA 1.058 59.081 58.000 0.038 0.000 1.445 108 F CB 0.547 39.583 39.000 0.060 0.000 1.119 108 F HN 0.708 nan 8.300 nan 0.000 0.573 109 V N -2.893 117.139 119.914 0.196 0.000 3.102 109 V HA 0.456 4.576 4.120 0.001 0.000 0.312 109 V C -0.415 175.698 176.094 0.032 0.000 1.135 109 V CA -1.851 60.535 62.300 0.143 0.000 1.022 109 V CB 1.548 33.438 31.823 0.112 0.000 1.056 109 V HN -0.134 nan 8.190 nan 0.000 0.436 110 K N 1.071 121.445 120.400 -0.044 0.000 2.469 110 K HA 0.419 4.739 4.320 0.001 0.000 0.274 110 K C 1.216 177.482 176.600 -0.558 0.000 0.983 110 K CA 0.910 56.925 56.287 -0.453 0.000 0.974 110 K CB 0.347 32.302 32.500 -0.909 0.000 0.913 110 K HN 1.700 nan 8.250 nan 0.000 0.493 111 G N 1.420 109.812 108.800 -0.679 0.000 2.184 111 G HA2 -0.219 3.742 3.960 0.001 0.000 0.264 111 G HA3 -0.219 3.742 3.960 0.001 0.000 0.264 111 G C 0.015 174.692 174.900 -0.373 0.000 0.975 111 G CA -0.119 44.511 45.100 -0.783 0.000 0.642 111 G HN 0.421 nan 8.290 nan 0.000 0.536 112 I N 0.922 121.335 120.570 -0.262 0.000 2.474 112 I HA 0.603 4.773 4.170 0.001 0.000 0.294 112 I C 1.256 177.323 176.117 -0.083 0.000 1.005 112 I CA -0.087 61.079 61.300 -0.222 0.000 1.113 112 I CB 1.015 38.848 38.000 -0.278 0.000 1.289 112 I HN 0.099 nan 8.210 nan 0.000 0.436 113 G N 3.733 112.538 108.800 0.007 0.000 2.975 113 G HA2 0.043 4.004 3.960 0.001 0.000 0.159 113 G HA3 0.043 4.004 3.960 0.001 0.000 0.159 113 G C -0.449 174.525 174.900 0.123 0.000 1.525 113 G CA -0.114 45.023 45.100 0.060 0.000 1.075 113 G HN 0.561 nan 8.290 nan 0.000 0.574 114 D N 0.728 121.225 120.400 0.162 0.000 2.520 114 D HA 0.409 5.049 4.640 0.001 0.000 0.243 114 D C 0.048 176.519 176.300 0.285 0.000 1.160 114 D CA 0.752 54.861 54.000 0.182 0.000 0.877 114 D CB 0.313 41.220 40.800 0.177 0.000 1.150 114 D HN 0.534 nan 8.370 nan 0.000 0.494 115 A N 3.736 126.737 122.820 0.301 0.000 2.486 115 A HA 0.593 4.914 4.320 0.001 0.000 0.300 115 A C -1.607 176.282 177.584 0.509 0.000 1.048 115 A CA -0.844 51.463 52.037 0.449 0.000 0.696 115 A CB 1.381 20.699 19.000 0.530 0.000 1.278 115 A HN 0.553 nan 8.150 nan 0.000 0.405 116 L N 1.934 123.434 121.223 0.462 0.000 2.325 116 L HA 0.690 5.030 4.340 0.001 0.000 0.281 116 L C -0.152 176.882 176.870 0.274 0.000 1.004 116 L CA -0.126 54.954 54.840 0.401 0.000 0.823 116 L CB 1.252 43.521 42.059 0.349 0.000 1.236 116 L HN 0.769 nan 8.230 nan 0.000 0.415 117 R N 3.872 124.437 120.500 0.109 0.000 2.532 117 R HA 0.825 5.166 4.340 0.001 0.000 0.295 117 R C -1.195 175.090 176.300 -0.024 0.000 0.968 117 R CA -0.804 55.215 56.100 -0.135 0.000 0.916 117 R CB 2.135 32.076 30.300 -0.598 0.000 1.124 117 R HN 0.578 nan 8.270 nan 0.000 0.463 118 V N -1.361 118.516 119.914 -0.063 0.000 2.925 118 V HA 0.453 4.574 4.120 0.001 0.000 0.311 118 V C -0.671 175.367 176.094 -0.092 0.000 1.104 118 V CA -1.063 61.181 62.300 -0.093 0.000 0.954 118 V CB 2.209 33.840 31.823 -0.319 0.000 1.022 118 V HN 0.726 nan 8.190 nan 0.000 0.427 119 E N 3.486 123.649 120.200 -0.061 0.000 2.001 119 E HA 0.261 4.611 4.350 0.001 0.000 0.279 119 E C -0.644 175.923 176.600 -0.055 0.000 1.045 119 E CA -0.431 55.929 56.400 -0.065 0.000 0.833 119 E CB 0.725 30.394 29.700 -0.053 0.000 1.077 119 E HN 0.923 nan 8.360 nan 0.000 0.397 120 D N 3.278 123.622 120.400 -0.093 0.000 2.398 120 D HA 0.043 4.683 4.640 0.001 0.000 0.247 120 D C -1.718 174.511 176.300 -0.119 0.000 1.227 120 D CA -1.956 52.017 54.000 -0.045 0.000 0.980 120 D CB 0.586 41.306 40.800 -0.133 0.000 1.106 120 D HN 0.031 nan 8.370 nan 0.000 0.493 121 P HA -0.024 nan 4.420 nan 0.000 0.221 121 P C 0.918 178.066 177.300 -0.254 0.000 1.145 121 P CA 1.086 63.996 63.100 -0.317 0.000 0.795 121 P CB 0.071 31.430 31.700 -0.568 0.000 0.775 122 L N -3.074 118.021 121.223 -0.213 0.000 2.640 122 L HA 0.359 4.699 4.340 0.001 0.000 0.230 122 L C 1.376 178.236 176.870 -0.016 0.000 1.123 122 L CA 0.476 55.303 54.840 -0.021 0.000 0.900 122 L CB -0.576 41.576 42.059 0.155 0.000 1.146 122 L HN 0.091 nan 8.230 nan 0.000 0.484 123 G N -0.104 108.635 108.800 -0.103 0.000 2.157 123 G HA2 -0.279 3.681 3.960 0.001 0.000 0.239 123 G HA3 -0.279 3.681 3.960 0.001 0.000 0.239 123 G C 0.008 174.714 174.900 -0.323 0.000 0.982 123 G CA -0.472 44.497 45.100 -0.219 0.000 0.650 123 G HN 0.169 nan 8.290 nan 0.000 0.527 124 F N 1.771 121.611 119.950 -0.183 0.000 2.385 124 F HA 0.520 5.048 4.527 0.001 0.000 0.336 124 F C -1.603 174.106 175.800 -0.152 0.000 1.100 124 F CA -2.291 55.613 58.000 -0.160 0.000 1.116 124 F CB 1.681 40.585 39.000 -0.159 0.000 1.166 124 F HN -0.142 nan 8.300 nan 0.000 0.511 125 P HA 0.079 nan 4.420 nan 0.000 0.274 125 P C -1.303 176.066 177.300 0.116 0.000 1.470 125 P CA -0.030 63.076 63.100 0.010 0.000 1.001 125 P CB -0.076 31.581 31.700 -0.073 0.000 1.332 126 Y N 1.349 121.576 120.300 -0.122 0.000 2.310 126 Y HA 0.392 4.942 4.550 0.001 0.000 0.326 126 Y C 1.067 176.786 175.900 -0.303 0.000 1.151 126 Y CA -1.334 56.647 58.100 -0.199 0.000 1.195 126 Y CB 1.241 39.629 38.460 -0.120 0.000 1.210 126 Y HN 0.379 nan 8.280 nan 0.000 0.483 127 E N 2.609 122.627 120.200 -0.302 0.000 2.212 127 E HA 0.535 4.886 4.350 0.001 0.000 0.268 127 E C -1.935 174.441 176.600 -0.374 0.000 0.902 127 E CA -0.553 55.705 56.400 -0.236 0.000 0.779 127 E CB 1.047 30.635 29.700 -0.186 0.000 1.172 127 E HN 0.400 nan 8.360 nan 0.000 0.409 128 F N 4.344 124.433 119.950 0.230 0.000 2.507 128 F HA 0.515 5.042 4.527 0.000 0.000 0.325 128 F C -0.499 175.509 175.800 0.347 0.000 1.116 128 F CA -0.773 57.373 58.000 0.243 0.000 0.930 128 F CB 1.199 40.307 39.000 0.180 0.000 1.146 128 F HN 0.379 nan 8.300 nan 0.000 0.447 129 F N 1.342 121.482 119.950 0.317 0.000 2.668 129 F HA 0.602 5.129 4.527 0.001 0.000 0.309 129 F C -0.971 175.007 175.800 0.296 0.000 1.117 129 F CA -1.255 56.915 58.000 0.283 0.000 0.951 129 F CB 1.188 40.330 39.000 0.237 0.000 1.323 129 F HN 0.389 nan 8.300 nan 0.000 0.451 130 F N 0.827 120.896 119.950 0.199 0.000 2.532 130 F HA 0.425 4.952 4.527 0.000 0.000 0.278 130 F C 0.716 176.705 175.800 0.315 0.000 0.975 130 F CA 0.432 58.490 58.000 0.097 0.000 1.292 130 F CB 0.150 39.204 39.000 0.089 0.000 1.112 130 F HN 0.372 nan 8.300 nan 0.000 0.703 131 E N 2.199 122.601 120.200 0.336 0.000 2.366 131 E HA 0.193 4.543 4.350 0.001 0.000 0.266 131 E C -0.455 176.240 176.600 0.158 0.000 1.015 131 E CA 0.348 56.847 56.400 0.166 0.000 0.906 131 E CB 0.809 30.658 29.700 0.247 0.000 0.979 131 E HN 0.169 nan 8.360 nan 0.000 0.443 132 T N 1.443 116.032 114.554 0.059 0.000 2.982 132 T HA 0.189 4.539 4.350 0.001 0.000 0.321 132 T C -0.797 173.955 174.700 0.086 0.000 1.229 132 T CA -0.646 61.475 62.100 0.034 0.000 1.044 132 T CB 1.225 70.131 68.868 0.064 0.000 1.184 132 T HN 0.236 nan 8.240 nan 0.000 0.477 133 T N 4.714 119.285 114.554 0.028 0.000 2.784 133 T HA 0.206 4.556 4.350 0.001 0.000 0.291 133 T C 0.243 175.091 174.700 0.245 0.000 0.942 133 T CA 0.133 62.286 62.100 0.089 0.000 1.161 133 T CB -0.385 68.490 68.868 0.013 0.000 0.885 133 T HN 0.516 nan 8.240 nan 0.000 0.534 134 H N 1.299 120.419 119.070 0.084 0.000 2.732 134 H HA 0.418 4.975 4.556 0.001 0.000 0.351 134 H C 0.605 175.997 175.328 0.106 0.000 1.090 134 H CA -0.805 55.328 56.048 0.141 0.000 1.431 134 H CB 0.844 30.715 29.762 0.182 0.000 1.447 134 H HN 0.448 nan 8.280 nan 0.000 0.582 135 V N -0.134 119.894 119.914 0.190 0.000 3.164 135 V HA 0.280 4.400 4.120 0.001 0.000 0.313 135 V C -0.003 176.137 176.094 0.076 0.000 1.188 135 V CA -1.267 61.091 62.300 0.097 0.000 1.058 135 V CB 1.894 33.725 31.823 0.014 0.000 1.110 135 V HN 0.795 nan 8.190 nan 0.000 0.453 136 E N 1.272 121.491 120.200 0.032 0.000 2.328 136 E HA 0.106 4.457 4.350 0.001 0.000 0.265 136 E C 0.079 176.670 176.600 -0.014 0.000 1.057 136 E CA -0.268 56.139 56.400 0.010 0.000 0.916 136 E CB 0.479 30.169 29.700 -0.015 0.000 0.993 136 E HN 0.620 nan 8.360 nan 0.000 0.446 137 R N 5.075 125.584 120.500 0.015 0.000 2.351 137 R HA 0.053 4.393 4.340 0.001 0.000 0.318 137 R C 0.517 176.785 176.300 -0.053 0.000 1.055 137 R CA -0.084 56.022 56.100 0.011 0.000 0.968 137 R CB 0.299 30.623 30.300 0.040 0.000 0.974 137 R HN 0.670 nan 8.270 nan 0.000 0.439 138 L N 5.376 126.450 121.223 -0.248 0.000 2.653 138 L HA 0.024 4.364 4.340 0.001 0.000 0.232 138 L C 1.699 177.947 176.870 -1.035 0.000 1.169 138 L CA -0.260 54.253 54.840 -0.546 0.000 0.951 138 L CB -0.497 41.173 42.059 -0.648 0.000 1.181 138 L HN 0.746 nan 8.230 nan 0.000 0.460 139 H N -0.245 118.369 119.070 -0.760 0.000 2.518 139 H HA -0.090 4.466 4.556 0.000 0.000 0.289 139 H C 1.309 176.268 175.328 -0.615 0.000 1.051 139 H CA 1.006 56.627 56.048 -0.711 0.000 1.280 139 H CB -0.046 29.582 29.762 -0.224 0.000 1.380 139 H HN 0.433 nan 8.280 nan 0.000 0.566 140 M N 0.694 119.685 119.600 -1.014 0.000 2.496 140 M HA 0.223 4.703 4.480 0.001 0.000 0.330 140 M C 0.091 176.086 176.300 -0.509 0.000 1.133 140 M CA -0.196 54.648 55.300 -0.761 0.000 0.964 140 M CB 0.936 33.235 32.600 -0.502 0.000 1.401 140 M HN -0.117 nan 8.290 nan 0.000 0.520 141 R N 0.529 120.741 120.500 -0.480 0.000 4.496 141 R HA 0.114 4.454 4.340 0.001 0.000 0.211 141 R C -0.049 176.370 176.300 0.199 0.000 1.738 141 R CA 0.063 56.096 56.100 -0.112 0.000 1.528 141 R CB -0.897 29.320 30.300 -0.139 0.000 1.414 141 R HN 0.384 nan 8.270 nan 0.000 0.812 142 Y N 0.526 120.988 120.300 0.269 0.000 2.574 142 Y HA -0.165 4.385 4.550 0.001 0.000 0.294 142 Y C 1.911 177.929 175.900 0.196 0.000 1.142 142 Y CA 0.978 59.223 58.100 0.241 0.000 1.314 142 Y CB 0.004 38.500 38.460 0.060 0.000 0.991 142 Y HN 0.373 nan 8.280 nan 0.000 0.555 143 D N -0.092 120.475 120.400 0.279 0.000 2.310 143 D HA -0.146 4.494 4.640 0.001 0.000 0.212 143 D C 1.362 177.782 176.300 0.201 0.000 0.965 143 D CA 1.094 55.211 54.000 0.195 0.000 0.879 143 D CB -0.410 40.469 40.800 0.132 0.000 0.921 143 D HN 0.394 nan 8.370 nan 0.000 0.510 144 L N -1.420 119.965 121.223 0.270 0.000 2.638 144 L HA 0.173 4.513 4.340 0.001 0.000 0.232 144 L C 0.395 177.436 176.870 0.285 0.000 1.099 144 L CA -0.610 54.403 54.840 0.288 0.000 0.883 144 L CB -0.185 42.084 42.059 0.350 0.000 1.136 144 L HN -0.122 nan 8.230 nan 0.000 0.492 145 Y N 2.067 122.431 120.300 0.106 0.000 2.632 145 Y HA 0.007 4.558 4.550 0.001 0.000 0.329 145 Y C 0.914 176.772 175.900 -0.070 0.000 1.174 145 Y CA 0.082 58.087 58.100 -0.158 0.000 1.469 145 Y CB 0.650 39.038 38.460 -0.119 0.000 1.242 145 Y HN -0.074 nan 8.280 nan 0.000 0.540 146 S N 4.120 119.536 115.700 -0.473 0.000 2.616 146 S HA 0.525 4.995 4.470 0.001 0.000 0.277 146 S C 1.046 175.418 174.600 -0.379 0.000 1.234 146 S CA -0.301 57.706 58.200 -0.322 0.000 1.028 146 S CB 1.169 64.178 63.200 -0.319 0.000 0.988 146 S HN 0.942 nan 8.310 nan 0.000 0.522 147 A N 2.943 125.677 122.820 -0.144 0.000 2.125 147 A HA 0.164 4.484 4.320 0.001 0.000 0.219 147 A C 1.524 179.049 177.584 -0.098 0.000 1.156 147 A CA 1.334 53.344 52.037 -0.046 0.000 0.671 147 A CB -0.833 18.173 19.000 0.011 0.000 0.794 147 A HN 1.068 nan 8.150 nan 0.000 0.459 148 G N -0.667 108.015 108.800 -0.197 0.000 3.805 148 G HA2 0.372 4.332 3.960 0.001 0.000 0.290 148 G HA3 0.372 4.332 3.960 0.001 0.000 0.290 148 G C -0.034 174.694 174.900 -0.287 0.000 1.077 148 G CA -0.091 44.894 45.100 -0.192 0.000 0.852 148 G HN 0.369 nan 8.290 nan 0.000 0.531 149 E N 1.040 120.946 120.200 -0.490 0.000 2.480 149 E HA 0.128 4.478 4.350 0.001 0.000 0.258 149 E C 0.172 176.576 176.600 -0.328 0.000 0.984 149 E CA 0.088 56.142 56.400 -0.577 0.000 0.930 149 E CB 0.264 29.213 29.700 -1.251 0.000 0.936 149 E HN 0.170 nan 8.360 nan 0.000 0.466 150 L N 5.850 126.945 121.223 -0.213 0.000 2.260 150 L HA 0.166 4.506 4.340 0.001 0.000 0.289 150 L C 1.184 178.073 176.870 0.030 0.000 1.057 150 L CA -0.587 54.200 54.840 -0.088 0.000 0.811 150 L CB 0.955 42.909 42.059 -0.174 0.000 1.184 150 L HN 0.621 nan 8.230 nan 0.000 0.429 151 V N 0.766 120.707 119.914 0.045 0.000 2.949 151 V HA 0.280 4.401 4.120 0.001 0.000 0.245 151 V C 0.842 177.039 176.094 0.171 0.000 1.086 151 V CA 0.223 62.587 62.300 0.107 0.000 1.097 151 V CB -0.096 31.639 31.823 -0.147 0.000 0.762 151 V HN 0.797 nan 8.190 nan 0.000 0.470 152 R N -0.085 120.519 120.500 0.174 0.000 2.740 152 R HA 0.604 4.944 4.340 0.001 0.000 0.273 152 R C -1.727 174.663 176.300 0.150 0.000 0.998 152 R CA -0.916 55.271 56.100 0.146 0.000 0.900 152 R CB 2.405 32.758 30.300 0.088 0.000 1.223 152 R HN 0.251 nan 8.270 nan 0.000 0.466 153 L N 1.393 122.616 121.223 0.000 0.000 2.367 153 L HA 0.142 4.483 4.340 0.001 0.000 0.275 153 L C 0.283 176.942 176.870 -0.351 0.000 1.129 153 L CA 0.852 55.468 54.840 -0.373 0.000 0.839 153 L CB 0.956 42.771 42.059 -0.407 0.000 1.133 153 L HN 0.754 nan 8.230 nan 0.000 0.453 154 D N 1.889 122.001 120.400 -0.480 0.000 2.615 154 D HA 0.101 4.741 4.640 0.001 0.000 0.259 154 D C -0.292 175.722 176.300 -0.476 0.000 0.999 154 D CA 0.872 54.644 54.000 -0.380 0.000 0.938 154 D CB 0.317 40.940 40.800 -0.295 0.000 1.121 154 D HN 0.759 nan 8.370 nan 0.000 0.487 155 H N -3.007 115.640 119.070 -0.706 0.000 2.950 155 H HA 0.259 4.816 4.556 0.000 0.000 0.307 155 H C -1.508 173.390 175.328 -0.716 0.000 1.403 155 H CA -0.870 54.712 56.048 -0.777 0.000 1.145 155 H CB -0.090 29.147 29.762 -0.874 0.000 1.844 155 H HN -0.111 nan 8.280 nan 0.000 0.515 156 F N 0.469 120.336 119.950 -0.139 0.000 2.483 156 F HA 0.444 4.971 4.527 0.001 0.000 0.329 156 F C 0.580 176.302 175.800 -0.129 0.000 1.064 156 F CA -0.849 57.038 58.000 -0.189 0.000 0.986 156 F CB 1.337 40.197 39.000 -0.234 0.000 1.218 156 F HN 0.508 nan 8.300 nan 0.000 0.484 157 N N 1.191 119.822 118.700 -0.116 0.000 2.371 157 N HA 0.232 4.973 4.740 0.001 0.000 0.291 157 N C -1.809 173.576 175.510 -0.209 0.000 1.053 157 N CA -0.449 52.427 53.050 -0.290 0.000 0.870 157 N CB 1.746 39.800 38.487 -0.722 0.000 1.503 157 N HN 0.694 nan 8.380 nan 0.000 0.485 158 Q N 1.437 121.099 119.800 -0.229 0.000 2.316 158 Q HA 0.472 4.812 4.340 0.001 0.000 0.264 158 Q C -0.483 175.475 176.000 -0.070 0.000 0.987 158 Q CA -0.944 54.725 55.803 -0.223 0.000 0.852 158 Q CB 2.664 30.983 28.738 -0.698 0.000 1.287 158 Q HN 0.284 nan 8.270 nan 0.000 0.448 159 V N 2.041 122.039 119.914 0.140 0.000 2.432 159 V HA 0.443 4.563 4.120 0.001 0.000 0.275 159 V C 0.066 176.287 176.094 0.212 0.000 1.043 159 V CA -0.148 62.227 62.300 0.124 0.000 0.925 159 V CB 1.287 33.179 31.823 0.114 0.000 0.985 159 V HN 0.772 nan 8.190 nan 0.000 0.466 160 T N 6.259 120.879 114.554 0.111 0.000 2.933 160 T HA 0.473 4.823 4.350 0.001 0.000 0.305 160 T C -2.110 172.616 174.700 0.044 0.000 1.092 160 T CA -1.393 60.779 62.100 0.120 0.000 1.008 160 T CB 2.382 71.336 68.868 0.144 0.000 1.102 160 T HN 0.443 nan 8.240 nan 0.000 0.469 161 P HA 0.086 nan 4.420 nan 0.000 0.221 161 P C 0.010 177.302 177.300 -0.013 0.000 1.150 161 P CA 0.876 63.978 63.100 0.002 0.000 0.800 161 P CB 0.246 31.942 31.700 -0.007 0.000 0.787 162 D N -0.395 119.999 120.400 -0.010 0.000 2.420 162 D HA 0.134 4.775 4.640 0.001 0.000 0.255 162 D C 1.099 177.390 176.300 -0.015 0.000 1.185 162 D CA -0.624 53.364 54.000 -0.021 0.000 0.904 162 D CB 1.291 42.081 40.800 -0.018 0.000 1.102 162 D HN -0.311 nan 8.370 nan 0.000 0.534 163 V N 5.015 124.911 119.914 -0.031 0.000 2.307 163 V HA -0.076 4.044 4.120 0.001 0.000 0.245 163 V C -0.843 175.247 176.094 -0.008 0.000 1.045 163 V CA 1.300 63.584 62.300 -0.027 0.000 1.024 163 V CB -1.144 30.655 31.823 -0.039 0.000 0.651 163 V HN 0.480 nan 8.190 nan 0.000 0.449 164 P HA -0.177 nan 4.420 nan 0.000 0.216 164 P C 1.754 179.068 177.300 0.023 0.000 1.150 164 P CA 1.450 64.556 63.100 0.010 0.000 0.837 164 P CB -0.088 31.614 31.700 0.003 0.000 0.786 165 R N -0.264 120.246 120.500 0.018 0.000 2.081 165 R HA -0.075 4.266 4.340 0.001 0.000 0.235 165 R C 2.330 178.672 176.300 0.070 0.000 1.131 165 R CA 1.962 58.080 56.100 0.030 0.000 0.960 165 R CB -1.208 29.097 30.300 0.008 0.000 0.856 165 R HN 0.152 nan 8.270 nan 0.000 0.436 166 G N 0.601 109.441 108.800 0.067 0.000 2.402 166 G HA2 -0.278 3.682 3.960 0.001 0.000 0.216 166 G HA3 -0.278 3.682 3.960 0.001 0.000 0.216 166 G C 1.493 176.464 174.900 0.119 0.000 1.162 166 G CA 0.576 45.753 45.100 0.129 0.000 0.777 166 G HN 0.328 nan 8.290 nan 0.000 0.539 167 R N 0.453 120.981 120.500 0.046 0.000 2.083 167 R HA -0.097 4.244 4.340 0.001 0.000 0.237 167 R C 2.484 178.806 176.300 0.037 0.000 1.137 167 R CA 1.729 57.841 56.100 0.020 0.000 0.951 167 R CB -0.293 30.021 30.300 0.023 0.000 0.851 167 R HN 0.211 nan 8.270 nan 0.000 0.434 168 K N 0.046 120.485 120.400 0.065 0.000 2.063 168 K HA -0.230 4.090 4.320 0.001 0.000 0.208 168 K C 2.092 178.752 176.600 0.100 0.000 1.048 168 K CA 1.790 58.120 56.287 0.070 0.000 0.928 168 K CB -0.550 31.990 32.500 0.068 0.000 0.713 168 K HN 0.311 nan 8.250 nan 0.000 0.442 169 Y N 1.573 121.884 120.300 0.018 0.000 2.128 169 Y HA -0.193 4.358 4.550 0.001 0.000 0.284 169 Y C 1.961 177.904 175.900 0.071 0.000 1.154 169 Y CA 1.595 59.716 58.100 0.036 0.000 1.149 169 Y CB -0.555 37.916 38.460 0.019 0.000 0.976 169 Y HN 0.001 nan 8.280 nan 0.000 0.505 170 L N 0.096 121.105 121.223 -0.357 0.000 2.141 170 L HA -0.152 4.188 4.340 0.001 0.000 0.209 170 L C 2.404 179.245 176.870 -0.049 0.000 1.094 170 L CA 1.574 56.188 54.840 -0.376 0.000 0.763 170 L CB -0.529 41.290 42.059 -0.401 0.000 0.908 170 L HN 0.279 nan 8.230 nan 0.000 0.437 171 E N 0.045 120.235 120.200 -0.016 0.000 2.077 171 E HA -0.216 4.134 4.350 0.001 0.000 0.193 171 E C 1.674 178.279 176.600 0.007 0.000 0.989 171 E CA 1.198 57.612 56.400 0.023 0.000 0.800 171 E CB -0.007 29.709 29.700 0.027 0.000 0.746 171 E HN 0.429 nan 8.360 nan 0.000 0.452 172 D N 0.552 120.962 120.400 0.016 0.000 2.178 172 D HA -0.134 4.506 4.640 0.001 0.000 0.201 172 D C 1.732 178.045 176.300 0.022 0.000 0.980 172 D CA 0.598 54.630 54.000 0.054 0.000 0.842 172 D CB -0.060 40.814 40.800 0.122 0.000 0.948 172 D HN 0.074 nan 8.370 nan 0.000 0.472 173 L N -0.479 120.708 121.223 -0.060 0.000 2.465 173 L HA 0.137 4.478 4.340 0.001 0.000 0.224 173 L C 1.525 178.267 176.870 -0.213 0.000 1.145 173 L CA 1.360 56.081 54.840 -0.198 0.000 0.834 173 L CB -0.163 41.803 42.059 -0.155 0.000 0.944 173 L HN 0.229 nan 8.230 nan 0.000 0.451 174 G N -2.660 106.059 108.800 -0.135 0.000 2.184 174 G HA2 -0.260 3.700 3.960 0.001 0.000 0.206 174 G HA3 -0.260 3.700 3.960 0.001 0.000 0.206 174 G C 0.318 175.054 174.900 -0.274 0.000 0.995 174 G CA -0.120 44.850 45.100 -0.217 0.000 0.651 174 G HN 0.199 nan 8.290 nan 0.000 0.511 175 F N 1.170 120.996 119.950 -0.207 0.000 2.459 175 F HA 0.628 5.156 4.527 0.000 0.000 0.346 175 F C 1.228 176.919 175.800 -0.181 0.000 1.128 175 F CA 0.012 57.886 58.000 -0.210 0.000 1.268 175 F CB 0.660 39.560 39.000 -0.168 0.000 1.161 175 F HN -0.044 nan 8.300 nan 0.000 0.583 176 R N 1.391 121.856 120.500 -0.058 0.000 2.343 176 R HA 0.492 4.832 4.340 0.001 0.000 0.320 176 R C -1.279 175.101 176.300 0.134 0.000 0.956 176 R CA -0.716 55.374 56.100 -0.016 0.000 0.836 176 R CB 1.287 31.521 30.300 -0.110 0.000 1.151 176 R HN 0.356 nan 8.270 nan 0.000 0.450 177 V N 2.936 122.929 119.914 0.132 0.000 2.585 177 V HA 0.027 4.147 4.120 0.001 0.000 0.296 177 V C 1.175 177.386 176.094 0.195 0.000 1.035 177 V CA 0.790 63.190 62.300 0.167 0.000 1.084 177 V CB 1.131 33.034 31.823 0.134 0.000 0.953 177 V HN 1.079 nan 8.190 nan 0.000 0.483 178 T N 1.194 115.883 114.554 0.226 0.000 3.056 178 T HA 0.315 4.665 4.350 0.001 0.000 0.243 178 T C 0.354 175.162 174.700 0.180 0.000 0.995 178 T CA -0.123 62.095 62.100 0.197 0.000 1.091 178 T CB 0.458 69.424 68.868 0.164 0.000 0.990 178 T HN 0.629 nan 8.240 nan 0.000 0.464 179 E N 1.284 121.603 120.200 0.199 0.000 2.408 179 E HA 0.545 4.895 4.350 0.001 0.000 0.275 179 E C -1.789 175.024 176.600 0.356 0.000 0.935 179 E CA -0.876 55.635 56.400 0.184 0.000 0.775 179 E CB 2.248 31.923 29.700 -0.043 0.000 1.277 179 E HN 0.501 nan 8.360 nan 0.000 0.455 180 D N 0.121 120.737 120.400 0.359 0.000 2.615 180 D HA 0.465 5.106 4.640 0.001 0.000 0.267 180 D C -0.940 175.624 176.300 0.441 0.000 1.236 180 D CA -0.615 53.662 54.000 0.462 0.000 0.839 180 D CB 0.809 41.797 40.800 0.314 0.000 1.380 180 D HN 0.339 nan 8.370 nan 0.000 0.433 181 I N 0.256 121.092 120.570 0.444 0.000 2.436 181 I HA 0.340 4.511 4.170 0.001 0.000 0.289 181 I C -0.277 176.075 176.117 0.392 0.000 1.010 181 I CA -0.478 61.056 61.300 0.391 0.000 1.098 181 I CB 1.683 39.892 38.000 0.347 0.000 1.266 181 I HN 0.188 nan 8.210 nan 0.000 0.434 182 Q N 3.900 123.914 119.800 0.358 0.000 2.528 182 Q HA 0.434 4.774 4.340 0.001 0.000 0.289 182 Q C -1.557 174.666 176.000 0.372 0.000 1.091 182 Q CA -1.005 55.014 55.803 0.360 0.000 0.797 182 Q CB 2.904 31.782 28.738 0.233 0.000 1.466 182 Q HN 0.668 nan 8.270 nan 0.000 0.436 183 D N -1.169 119.466 120.400 0.392 0.000 2.621 183 D HA 0.100 4.740 4.640 0.001 0.000 0.255 183 D C 0.044 176.495 176.300 0.252 0.000 1.122 183 D CA -0.492 53.716 54.000 0.345 0.000 1.096 183 D CB 0.298 41.352 40.800 0.424 0.000 1.282 183 D HN 0.537 nan 8.370 nan 0.000 0.619 184 D N -1.659 118.884 120.400 0.238 0.000 2.349 184 D HA -0.057 4.583 4.640 0.001 0.000 0.224 184 D C 0.302 176.678 176.300 0.128 0.000 1.029 184 D CA 0.394 54.491 54.000 0.163 0.000 0.879 184 D CB -0.215 40.668 40.800 0.140 0.000 0.906 184 D HN 0.577 nan 8.370 nan 0.000 0.528 185 E N -0.614 119.672 120.200 0.143 0.000 2.548 185 E HA 0.349 4.699 4.350 0.001 0.000 0.206 185 E C 0.824 177.472 176.600 0.080 0.000 1.005 185 E CA 0.071 56.533 56.400 0.104 0.000 0.951 185 E CB 0.615 30.383 29.700 0.112 0.000 1.035 185 E HN 0.319 nan 8.360 nan 0.000 0.470 186 G N 1.342 110.194 108.800 0.086 0.000 2.157 186 G HA2 -0.247 3.714 3.960 0.001 0.000 0.248 186 G HA3 -0.247 3.714 3.960 0.001 0.000 0.248 186 G C 0.380 175.292 174.900 0.020 0.000 0.979 186 G CA 0.289 45.422 45.100 0.055 0.000 0.650 186 G HN 0.235 nan 8.290 nan 0.000 0.529 187 T N 1.810 116.369 114.554 0.009 0.000 2.806 187 T HA 0.557 4.908 4.350 0.001 0.000 0.290 187 T C 0.342 174.936 174.700 -0.176 0.000 0.966 187 T CA 0.449 62.456 62.100 -0.155 0.000 1.060 187 T CB 1.509 70.195 68.868 -0.303 0.000 0.927 187 T HN 0.197 nan 8.240 nan 0.000 0.485 188 T N 3.426 117.854 114.554 -0.209 0.000 2.795 188 T HA 0.332 4.682 4.350 0.001 0.000 0.282 188 T C 0.074 174.627 174.700 -0.245 0.000 0.980 188 T CA -0.417 61.627 62.100 -0.093 0.000 1.012 188 T CB 0.755 69.621 68.868 -0.002 0.000 0.936 188 T HN 0.575 nan 8.240 nan 0.000 0.457 189 Y N 1.202 121.539 120.300 0.061 0.000 2.535 189 Y HA 0.594 5.145 4.550 0.000 0.000 0.266 189 Y C 1.138 177.053 175.900 0.024 0.000 1.088 189 Y CA -0.215 57.911 58.100 0.043 0.000 1.285 189 Y CB 0.708 39.198 38.460 0.049 0.000 1.166 189 Y HN 0.767 nan 8.280 nan 0.000 0.525 190 A N -0.191 122.733 122.820 0.174 0.000 2.599 190 A HA 0.839 5.160 4.320 0.001 0.000 0.294 190 A C -1.670 175.921 177.584 0.012 0.000 1.055 190 A CA -0.173 51.846 52.037 -0.031 0.000 0.683 190 A CB 0.516 19.450 19.000 -0.110 0.000 1.278 190 A HN 0.163 nan 8.150 nan 0.000 0.412 191 A N 0.785 123.465 122.820 -0.234 0.000 2.549 191 A HA 0.782 5.102 4.320 0.001 0.000 0.297 191 A C -1.587 175.873 177.584 -0.207 0.000 1.061 191 A CA -0.354 51.694 52.037 0.019 0.000 0.690 191 A CB 1.077 20.094 19.000 0.029 0.000 1.287 191 A HN 0.975 nan 8.150 nan 0.000 0.402 192 W N 2.689 123.948 121.300 -0.069 0.000 2.632 192 W HA 0.627 5.287 4.660 0.001 0.000 0.328 192 W C -0.560 175.952 176.519 -0.011 0.000 1.044 192 W CA -0.545 56.719 57.345 -0.134 0.000 1.225 192 W CB 2.113 31.393 29.460 -0.300 0.000 1.396 192 W HN 0.789 nan 8.180 nan 0.000 0.499 193 M N 2.149 121.883 119.600 0.223 0.000 2.421 193 M HA 0.429 4.910 4.480 0.001 0.000 0.287 193 M C -1.551 174.988 176.300 0.397 0.000 1.183 193 M CA -0.735 54.718 55.300 0.254 0.000 0.916 193 M CB 2.027 34.705 32.600 0.130 0.000 1.701 193 M HN 0.579 nan 8.290 nan 0.000 0.470 194 H N 0.299 119.543 119.070 0.290 0.000 2.797 194 H HA 0.771 5.328 4.556 0.001 0.000 0.372 194 H C -0.461 174.928 175.328 0.102 0.000 1.168 194 H CA -0.773 55.416 56.048 0.235 0.000 1.163 194 H CB 1.996 31.819 29.762 0.102 0.000 1.778 194 H HN 0.664 nan 8.280 nan 0.000 0.551 195 R N 0.834 121.294 120.500 -0.067 0.000 2.276 195 R HA 0.037 4.377 4.340 0.001 0.000 0.195 195 R C 1.303 177.647 176.300 0.073 0.000 0.908 195 R CA 0.961 56.904 56.100 -0.261 0.000 1.083 195 R CB -0.094 29.964 30.300 -0.403 0.000 1.182 195 R HN 0.809 nan 8.270 nan 0.000 0.608 196 K N 0.018 120.529 120.400 0.185 0.000 2.487 196 K HA 0.122 4.442 4.320 0.001 0.000 0.192 196 K C 0.638 177.322 176.600 0.141 0.000 1.027 196 K CA 0.978 57.347 56.287 0.136 0.000 1.054 196 K CB 0.373 32.916 32.500 0.072 0.000 0.824 196 K HN 0.156 nan 8.250 nan 0.000 0.510 197 G N 1.234 110.130 108.800 0.160 0.000 2.131 197 G HA2 -0.279 3.682 3.960 0.001 0.000 0.223 197 G HA3 -0.279 3.682 3.960 0.001 0.000 0.223 197 G C 0.161 174.901 174.900 -0.267 0.000 0.990 197 G CA 0.363 45.340 45.100 -0.205 0.000 0.671 197 G HN 0.631 nan 8.290 nan 0.000 0.521 198 T N -3.682 110.759 114.554 -0.187 0.000 2.889 198 T HA 0.670 5.021 4.350 0.001 0.000 0.278 198 T C 1.466 176.030 174.700 -0.227 0.000 0.995 198 T CA 0.236 62.246 62.100 -0.150 0.000 0.966 198 T CB 1.645 70.516 68.868 0.004 0.000 1.237 198 T HN 0.498 nan 8.240 nan 0.000 0.591 199 V N 1.383 121.202 119.914 -0.158 0.000 2.407 199 V HA 0.053 4.173 4.120 0.001 0.000 0.248 199 V C 0.958 177.177 176.094 0.207 0.000 1.055 199 V CA 1.875 64.094 62.300 -0.135 0.000 1.049 199 V CB -1.439 30.268 31.823 -0.193 0.000 0.662 199 V HN 1.087 nan 8.190 nan 0.000 0.455 200 H N -3.168 115.908 119.070 0.010 0.000 3.064 200 H HA 0.389 4.945 4.556 0.000 0.000 0.352 200 H C -0.546 174.829 175.328 0.077 0.000 1.260 200 H CA -1.111 54.992 56.048 0.092 0.000 1.160 200 H CB 0.978 30.786 29.762 0.076 0.000 1.879 200 H HN -0.064 nan 8.280 nan 0.000 0.544 201 D N 0.173 120.702 120.400 0.216 0.000 2.431 201 D HA 0.050 4.691 4.640 0.001 0.000 0.227 201 D C 0.172 176.551 176.300 0.133 0.000 1.030 201 D CA 0.848 54.930 54.000 0.137 0.000 0.897 201 D CB 1.441 42.456 40.800 0.359 0.000 1.058 201 D HN 0.484 nan 8.370 nan 0.000 0.500 202 T N -0.641 114.021 114.554 0.179 0.000 2.812 202 T HA 0.670 5.021 4.350 0.001 0.000 0.294 202 T C -1.860 172.839 174.700 -0.001 0.000 1.159 202 T CA -0.529 61.619 62.100 0.080 0.000 1.008 202 T CB 2.095 70.996 68.868 0.056 0.000 1.289 202 T HN 0.006 nan 8.240 nan 0.000 0.514 203 A N 1.443 124.183 122.820 -0.135 0.000 2.606 203 A HA 0.803 5.123 4.320 0.001 0.000 0.293 203 A C -1.968 175.382 177.584 -0.390 0.000 1.082 203 A CA -0.659 51.155 52.037 -0.371 0.000 0.685 203 A CB 1.227 19.822 19.000 -0.674 0.000 1.284 203 A HN 0.750 nan 8.150 nan 0.000 0.408 204 L N 1.254 122.216 121.223 -0.434 0.000 2.313 204 L HA 0.585 4.926 4.340 0.001 0.000 0.283 204 L C -0.384 176.276 176.870 -0.351 0.000 1.013 204 L CA -0.439 54.211 54.840 -0.316 0.000 0.816 204 L CB 2.166 44.104 42.059 -0.202 0.000 1.236 204 L HN 0.712 nan 8.230 nan 0.000 0.419 205 T N 1.513 115.914 114.554 -0.256 0.000 2.779 205 T HA 0.389 4.739 4.350 0.001 0.000 0.280 205 T C 0.442 175.111 174.700 -0.052 0.000 0.987 205 T CA -0.549 61.442 62.100 -0.182 0.000 0.966 205 T CB 1.604 70.315 68.868 -0.260 0.000 0.933 205 T HN 0.725 nan 8.240 nan 0.000 0.442 206 G N 1.553 110.358 108.800 0.009 0.000 2.343 206 G HA2 0.530 4.490 3.960 0.001 0.000 0.254 206 G HA3 0.530 4.490 3.960 0.001 0.000 0.254 206 G C 0.245 175.179 174.900 0.057 0.000 1.277 206 G CA 0.028 45.145 45.100 0.027 0.000 0.909 206 G HN 1.026 nan 8.290 nan 0.000 0.502 207 G N 1.699 110.524 108.800 0.041 0.000 2.320 207 G HA2 0.299 4.259 3.960 0.001 0.000 0.296 207 G HA3 0.299 4.259 3.960 0.001 0.000 0.296 207 G C -0.930 173.988 174.900 0.031 0.000 1.306 207 G CA -1.146 43.983 45.100 0.048 0.000 0.836 207 G HN 0.628 nan 8.290 nan 0.000 0.517 208 N N 0.304 119.017 118.700 0.022 0.000 2.412 208 N HA 0.495 5.235 4.740 0.001 0.000 0.258 208 N C 0.485 175.993 175.510 -0.002 0.000 1.236 208 N CA 1.148 54.199 53.050 0.003 0.000 0.882 208 N CB 1.370 39.854 38.487 -0.005 0.000 1.066 208 N HN 1.143 nan 8.380 nan 0.000 0.465 209 G N 1.140 109.927 108.800 -0.021 0.000 2.645 209 G HA2 0.475 4.435 3.960 0.001 0.000 0.292 209 G HA3 0.475 4.435 3.960 0.001 0.000 0.292 209 G C -3.198 171.625 174.900 -0.128 0.000 1.415 209 G CA -0.877 44.193 45.100 -0.050 0.000 0.785 209 G HN 0.290 nan 8.290 nan 0.000 0.483 210 P HA 0.395 nan 4.420 nan 0.000 0.276 210 P C -0.797 176.278 177.300 -0.374 0.000 1.235 210 P CA -0.019 62.748 63.100 -0.554 0.000 0.772 210 P CB 1.287 32.201 31.700 -1.311 0.000 0.871 211 R N 1.616 122.052 120.500 -0.108 0.000 2.740 211 R HA 0.524 4.864 4.340 0.001 0.000 0.273 211 R C -0.904 175.523 176.300 0.212 0.000 0.998 211 R CA -1.252 54.843 56.100 -0.007 0.000 0.900 211 R CB 1.725 32.019 30.300 -0.011 0.000 1.223 211 R HN 0.335 nan 8.270 nan 0.000 0.466 212 L N 2.972 124.283 121.223 0.147 0.000 2.260 212 L HA 0.212 4.553 4.340 0.001 0.000 0.289 212 L C 1.142 178.048 176.870 0.059 0.000 1.057 212 L CA 0.232 55.162 54.840 0.150 0.000 0.811 212 L CB 0.516 42.623 42.059 0.079 0.000 1.184 212 L HN 0.641 nan 8.230 nan 0.000 0.429 213 H N 5.111 124.152 119.070 -0.049 0.000 2.307 213 H HA 0.037 4.593 4.556 0.001 0.000 0.303 213 H C -0.332 175.020 175.328 0.040 0.000 1.073 213 H CA 1.749 57.734 56.048 -0.104 0.000 1.338 213 H CB 0.410 30.036 29.762 -0.225 0.000 1.389 213 H HN 0.802 nan 8.280 nan 0.000 0.503 214 H N -3.025 116.152 119.070 0.178 0.000 2.950 214 H HA 0.347 4.904 4.556 0.000 0.000 0.307 214 H C -1.623 173.809 175.328 0.174 0.000 1.403 214 H CA -0.761 55.405 56.048 0.196 0.000 1.145 214 H CB 0.799 30.771 29.762 0.350 0.000 1.844 214 H HN -0.059 nan 8.280 nan 0.000 0.515 215 V N 0.690 120.769 119.914 0.275 0.000 2.513 215 V HA 0.688 4.808 4.120 0.001 0.000 0.299 215 V C 0.203 176.308 176.094 0.017 0.000 1.035 215 V CA -0.351 62.006 62.300 0.095 0.000 0.889 215 V CB 1.135 33.019 31.823 0.102 0.000 0.988 215 V HN 0.996 nan 8.190 nan 0.000 0.440 216 A N 4.356 126.932 122.820 -0.407 0.000 2.342 216 A HA 0.920 5.240 4.320 0.001 0.000 0.323 216 A C -1.189 176.032 177.584 -0.605 0.000 1.125 216 A CA -0.346 51.413 52.037 -0.465 0.000 0.785 216 A CB 0.774 19.117 19.000 -1.095 0.000 1.221 216 A HN 0.607 nan 8.150 nan 0.000 0.463 217 F N 0.777 120.667 119.950 -0.100 0.000 2.538 217 F HA 0.558 5.085 4.527 0.000 0.000 0.325 217 F C 0.868 176.685 175.800 0.028 0.000 1.066 217 F CA -0.153 57.820 58.000 -0.045 0.000 0.946 217 F CB 2.475 41.475 39.000 0.000 0.000 1.199 217 F HN 0.487 nan 8.300 nan 0.000 0.473 218 S N 0.170 116.011 115.700 0.235 0.000 2.617 218 S HA 0.637 5.108 4.470 0.001 0.000 0.283 218 S C -0.101 174.573 174.600 0.124 0.000 1.189 218 S CA -0.761 57.567 58.200 0.213 0.000 1.036 218 S CB 1.456 64.769 63.200 0.187 0.000 1.014 218 S HN 0.702 nan 8.310 nan 0.000 0.522 219 T N -1.428 113.175 114.554 0.082 0.000 2.927 219 T HA 0.484 4.835 4.350 0.001 0.000 0.286 219 T C 0.526 175.227 174.700 0.001 0.000 1.040 219 T CA -0.621 61.466 62.100 -0.021 0.000 1.010 219 T CB 0.716 69.567 68.868 -0.027 0.000 1.177 219 T HN 0.607 nan 8.240 nan 0.000 0.546 220 H N -0.109 119.015 119.070 0.090 0.000 2.333 220 H HA 0.230 4.786 4.556 0.001 0.000 0.302 220 H C 0.722 176.054 175.328 0.007 0.000 1.075 220 H CA 0.996 57.100 56.048 0.094 0.000 1.348 220 H CB 0.346 30.201 29.762 0.155 0.000 1.393 220 H HN 0.578 nan 8.280 nan 0.000 0.509 221 E N -0.617 119.589 120.200 0.010 0.000 2.416 221 E HA 0.190 4.540 4.350 0.001 0.000 0.273 221 E C 0.114 176.539 176.600 -0.291 0.000 0.935 221 E CA -0.660 55.642 56.400 -0.163 0.000 0.784 221 E CB 2.087 31.644 29.700 -0.238 0.000 1.301 221 E HN 0.077 nan 8.360 nan 0.000 0.454 222 K N 0.285 120.501 120.400 -0.308 0.000 2.097 222 K HA -0.178 4.142 4.320 0.001 0.000 0.206 222 K C 1.893 178.319 176.600 -0.290 0.000 1.049 222 K CA 1.742 57.740 56.287 -0.482 0.000 0.933 222 K CB -0.291 31.662 32.500 -0.912 0.000 0.717 222 K HN 0.514 nan 8.250 nan 0.000 0.442 223 H N -0.106 118.895 119.070 -0.114 0.000 2.489 223 H HA 0.003 4.559 4.556 0.000 0.000 0.293 223 H C 1.231 176.564 175.328 0.009 0.000 1.066 223 H CA 1.607 57.632 56.048 -0.039 0.000 1.305 223 H CB -0.488 29.260 29.762 -0.023 0.000 1.386 223 H HN 0.230 nan 8.280 nan 0.000 0.551 224 N N 0.513 119.005 118.700 -0.346 0.000 2.188 224 N HA -0.040 4.700 4.740 0.001 0.000 0.184 224 N C 1.511 176.998 175.510 -0.038 0.000 1.018 224 N CA 1.560 54.527 53.050 -0.138 0.000 0.858 224 N CB -0.026 38.350 38.487 -0.184 0.000 0.989 224 N HN 0.347 nan 8.380 nan 0.000 0.426 225 I N 0.650 121.226 120.570 0.010 0.000 2.252 225 I HA -0.205 3.965 4.170 0.001 0.000 0.245 225 I C 1.811 177.989 176.117 0.101 0.000 1.102 225 I CA 0.944 62.297 61.300 0.088 0.000 1.385 225 I CB -0.234 37.899 38.000 0.222 0.000 1.064 225 I HN 0.131 nan 8.210 nan 0.000 0.414 226 I N 0.582 121.237 120.570 0.143 0.000 2.208 226 I HA -0.346 3.824 4.170 0.001 0.000 0.245 226 I C 2.700 178.857 176.117 0.068 0.000 1.097 226 I CA 1.450 62.825 61.300 0.124 0.000 1.363 226 I CB -0.379 37.700 38.000 0.133 0.000 1.051 226 I HN 0.305 nan 8.210 nan 0.000 0.413 227 Q N 1.613 121.448 119.800 0.058 0.000 2.135 227 Q HA -0.198 4.142 4.340 0.001 0.000 0.204 227 Q C 1.964 177.958 176.000 -0.009 0.000 0.981 227 Q CA 1.892 57.711 55.803 0.026 0.000 0.856 227 Q CB -0.445 28.310 28.738 0.028 0.000 0.902 227 Q HN 0.548 nan 8.270 nan 0.000 0.425 228 I N -0.384 120.173 120.570 -0.021 0.000 2.163 228 I HA -0.380 3.790 4.170 0.001 0.000 0.243 228 I C 2.303 178.402 176.117 -0.029 0.000 1.085 228 I CA 1.091 62.360 61.300 -0.051 0.000 1.347 228 I CB -0.478 37.485 38.000 -0.062 0.000 1.044 228 I HN 0.328 nan 8.210 nan 0.000 0.408 229 C N 0.631 119.930 119.300 -0.002 0.000 2.413 229 C HA -0.189 4.271 4.460 0.001 0.000 0.276 229 C C 2.495 177.488 174.990 0.005 0.000 1.236 229 C CA 0.802 59.824 59.018 0.008 0.000 1.735 229 C CB -1.076 26.677 27.740 0.022 0.000 2.031 229 C HN 0.529 nan 8.230 nan 0.000 0.474 230 D N 0.523 120.928 120.400 0.008 0.000 2.123 230 D HA -0.149 4.491 4.640 0.001 0.000 0.196 230 D C 2.134 178.430 176.300 -0.007 0.000 0.992 230 D CA 1.240 55.243 54.000 0.005 0.000 0.833 230 D CB -0.493 40.313 40.800 0.010 0.000 0.954 230 D HN 0.551 nan 8.370 nan 0.000 0.455 231 K N 0.108 120.496 120.400 -0.021 0.000 2.057 231 K HA -0.074 4.246 4.320 0.001 0.000 0.207 231 K C 2.202 178.783 176.600 -0.032 0.000 1.049 231 K CA 0.849 57.115 56.287 -0.035 0.000 0.931 231 K CB -0.021 32.443 32.500 -0.061 0.000 0.714 231 K HN 0.059 nan 8.250 nan 0.000 0.440 232 M N -0.253 119.331 119.600 -0.027 0.000 2.159 232 M HA -0.075 4.405 4.480 0.001 0.000 0.263 232 M C 2.225 178.525 176.300 0.000 0.000 1.063 232 M CA 1.640 56.934 55.300 -0.011 0.000 1.110 232 M CB -0.364 32.238 32.600 0.004 0.000 1.374 232 M HN 0.365 nan 8.290 nan 0.000 0.411 233 G N 0.212 109.013 108.800 0.001 0.000 2.421 233 G HA2 -0.165 3.795 3.960 0.001 0.000 0.216 233 G HA3 -0.165 3.795 3.960 0.001 0.000 0.216 233 G C 1.646 176.546 174.900 -0.000 0.000 1.171 233 G CA 0.997 46.099 45.100 0.004 0.000 0.775 233 G HN 0.534 nan 8.290 nan 0.000 0.543 234 A N 0.436 123.253 122.820 -0.005 0.000 1.940 234 A HA 0.108 4.429 4.320 0.001 0.000 0.219 234 A C 2.290 179.869 177.584 -0.008 0.000 1.176 234 A CA 1.154 53.186 52.037 -0.007 0.000 0.631 234 A CB -0.334 18.659 19.000 -0.011 0.000 0.814 234 A HN 0.365 nan 8.150 nan 0.000 0.446 235 L N -1.734 119.484 121.223 -0.009 0.000 2.599 235 L HA 0.077 4.417 4.340 0.001 0.000 0.230 235 L C 0.508 177.378 176.870 0.001 0.000 1.141 235 L CA -0.193 54.643 54.840 -0.007 0.000 0.877 235 L CB -0.076 41.976 42.059 -0.011 0.000 1.009 235 L HN 0.283 nan 8.230 nan 0.000 0.447 236 R N 1.001 121.502 120.500 0.002 0.000 3.422 236 R HA -0.173 4.167 4.340 0.001 0.000 0.267 236 R C 0.367 176.672 176.300 0.009 0.000 1.074 236 R CA 0.984 57.087 56.100 0.005 0.000 0.718 236 R CB -2.231 28.071 30.300 0.003 0.000 1.157 236 R HN 0.598 nan 8.270 nan 0.000 0.440 237 I N -2.888 117.691 120.570 0.015 0.000 3.569 237 I HA 0.161 4.331 4.170 0.001 0.000 0.334 237 I C 1.462 177.596 176.117 0.030 0.000 1.570 237 I CA 0.121 61.436 61.300 0.025 0.000 1.082 237 I CB 0.879 38.905 38.000 0.043 0.000 1.323 237 I HN 0.033 nan 8.210 nan 0.000 0.489 238 S N 0.806 116.518 115.700 0.020 0.000 2.442 238 S HA -0.231 4.239 4.470 0.001 0.000 0.236 238 S C 1.547 176.159 174.600 0.021 0.000 1.007 238 S CA 1.368 59.581 58.200 0.021 0.000 0.965 238 S CB -0.608 62.601 63.200 0.014 0.000 0.773 238 S HN 0.737 nan 8.310 nan 0.000 0.504 239 D N 1.447 121.856 120.400 0.014 0.000 2.350 239 D HA -0.134 4.506 4.640 0.001 0.000 0.216 239 D C 1.522 177.829 176.300 0.013 0.000 0.968 239 D CA 0.481 54.486 54.000 0.008 0.000 0.894 239 D CB -0.356 40.443 40.800 -0.001 0.000 0.909 239 D HN 0.319 nan 8.370 nan 0.000 0.520 240 R N 0.269 120.786 120.500 0.028 0.000 2.310 240 R HA 0.280 4.620 4.340 0.001 0.000 0.202 240 R C 0.581 176.927 176.300 0.078 0.000 0.933 240 R CA -0.262 55.862 56.100 0.040 0.000 1.054 240 R CB -0.097 30.237 30.300 0.057 0.000 0.985 240 R HN 0.325 nan 8.270 nan 0.000 0.489 241 I N 1.668 122.280 120.570 0.069 0.000 2.322 241 I HA 0.021 4.192 4.170 0.001 0.000 0.292 241 I C 1.683 177.849 176.117 0.082 0.000 1.060 241 I CA 0.055 61.405 61.300 0.083 0.000 1.309 241 I CB 1.031 39.065 38.000 0.056 0.000 1.415 241 I HN 0.110 nan 8.210 nan 0.000 0.492 242 E N 6.770 127.047 120.200 0.128 0.000 2.060 242 E HA 0.036 4.386 4.350 0.001 0.000 0.189 242 E C 0.705 177.382 176.600 0.128 0.000 0.974 242 E CA 0.504 56.978 56.400 0.124 0.000 0.808 242 E CB 0.609 30.406 29.700 0.162 0.000 0.768 242 E HN 0.561 nan 8.360 nan 0.000 0.453 243 R N -1.237 119.384 120.500 0.202 0.000 2.536 243 R HA 0.418 4.759 4.340 0.001 0.000 0.269 243 R C -0.828 175.608 176.300 0.226 0.000 1.113 243 R CA 0.333 56.547 56.100 0.189 0.000 0.948 243 R CB 1.554 31.962 30.300 0.180 0.000 1.237 243 R HN 0.296 nan 8.270 nan 0.000 0.441 244 G N 3.292 112.133 108.800 0.069 0.000 2.466 244 G HA2 -0.120 3.841 3.960 0.001 0.000 0.316 244 G HA3 -0.120 3.841 3.960 0.001 0.000 0.316 244 G C -2.744 172.073 174.900 -0.137 0.000 1.270 244 G CA -0.570 44.436 45.100 -0.158 0.000 0.982 244 G HN 0.562 nan 8.290 nan 0.000 0.506 245 P HA 0.597 nan 4.420 nan 0.000 0.274 245 P C 0.389 177.181 177.300 -0.846 0.000 1.246 245 P CA 0.793 63.535 63.100 -0.596 0.000 0.795 245 P CB 1.397 32.862 31.700 -0.392 0.000 1.006 246 G N -0.109 107.633 108.800 -1.763 0.000 2.600 246 G HA2 0.519 4.479 3.960 0.001 0.000 0.293 246 G HA3 0.519 4.479 3.960 0.001 0.000 0.293 246 G C -1.679 172.021 174.900 -1.999 0.000 1.408 246 G CA -0.809 43.181 45.100 -1.850 0.000 0.782 246 G HN 0.615 nan 8.290 nan 0.000 0.482 247 R N 0.152 119.615 120.500 -1.728 0.000 2.338 247 R HA 0.506 4.846 4.340 0.001 0.000 0.317 247 R C -0.495 175.611 176.300 -0.323 0.000 0.968 247 R CA -0.616 55.007 56.100 -0.795 0.000 0.849 247 R CB 0.175 30.120 30.300 -0.592 0.000 1.128 247 R HN 0.543 nan 8.270 nan 0.000 0.448 248 H N 2.351 121.391 119.070 -0.050 0.000 2.707 248 H HA 0.137 4.693 4.556 0.000 0.000 0.359 248 H C 0.995 176.155 175.328 -0.280 0.000 1.113 248 H CA 0.912 56.840 56.048 -0.199 0.000 1.422 248 H CB 1.636 31.250 29.762 -0.248 0.000 1.443 248 H HN 0.906 nan 8.280 nan 0.000 0.591 249 G N 2.541 111.201 108.800 -0.233 0.000 2.551 249 G HA2 -0.097 3.863 3.960 0.001 0.000 0.214 249 G HA3 -0.097 3.863 3.960 0.001 0.000 0.214 249 G C 0.226 174.766 174.900 -0.600 0.000 1.250 249 G CA 0.017 44.834 45.100 -0.472 0.000 0.825 249 G HN 0.458 nan 8.290 nan 0.000 0.549 250 V N 1.966 121.256 119.914 -1.039 0.000 2.557 250 V HA 0.270 4.391 4.120 0.001 0.000 0.301 250 V C 1.411 177.138 176.094 -0.612 0.000 1.026 250 V CA 1.558 63.331 62.300 -0.879 0.000 1.137 250 V CB 0.520 31.478 31.823 -1.441 0.000 0.917 250 V HN 1.366 nan 8.190 nan 0.000 0.484 251 S N 3.284 118.795 115.700 -0.316 0.000 1.860 251 S HA -0.301 4.170 4.470 0.001 0.000 0.241 251 S C 1.015 175.645 174.600 0.049 0.000 1.007 251 S CA 1.241 59.355 58.200 -0.145 0.000 1.412 251 S CB -1.724 61.373 63.200 -0.172 0.000 1.757 251 S HN 1.824 nan 8.310 nan 0.000 0.547 252 N N 1.039 119.729 118.700 -0.016 0.000 2.863 252 N HA -0.167 4.573 4.740 0.001 0.000 0.245 252 N C -0.005 175.480 175.510 -0.041 0.000 1.001 252 N CA 2.107 55.127 53.050 -0.050 0.000 0.901 252 N CB -1.669 36.834 38.487 0.028 0.000 1.124 252 N HN 1.906 nan 8.380 nan 0.000 0.582 253 A N -0.200 122.587 122.820 -0.056 0.000 2.340 253 A HA 0.518 4.839 4.320 0.001 0.000 0.268 253 A C 0.039 177.585 177.584 -0.064 0.000 1.100 253 A CA -0.373 51.547 52.037 -0.195 0.000 0.803 253 A CB 0.156 18.681 19.000 -0.793 0.000 1.043 253 A HN 0.298 nan 8.150 nan 0.000 0.488 254 F N 2.217 122.042 119.950 -0.208 0.000 2.412 254 F HA 0.524 5.052 4.527 0.001 0.000 0.348 254 F C -0.094 175.592 175.800 -0.190 0.000 1.102 254 F CA 0.369 58.244 58.000 -0.208 0.000 1.196 254 F CB 0.552 39.474 39.000 -0.129 0.000 1.144 254 F HN 0.607 nan 8.300 nan 0.000 0.541 255 Y N 4.477 124.329 120.300 -0.745 0.000 2.625 255 Y HA 0.778 5.328 4.550 0.000 0.000 0.338 255 Y C -2.353 173.206 175.900 -0.569 0.000 1.123 255 Y CA -1.849 55.911 58.100 -0.566 0.000 1.046 255 Y CB 1.274 39.275 38.460 -0.765 0.000 1.299 255 Y HN 0.683 nan 8.280 nan 0.000 0.464 256 L N 2.027 123.097 121.223 -0.256 0.000 2.545 256 L HA 0.606 4.947 4.340 0.001 0.000 0.258 256 L C -2.422 174.315 176.870 -0.222 0.000 0.942 256 L CA -0.915 53.805 54.840 -0.201 0.000 0.855 256 L CB 2.078 44.061 42.059 -0.127 0.000 1.374 256 L HN 0.715 nan 8.230 nan 0.000 0.411 257 Y N 5.349 125.766 120.300 0.195 0.000 2.341 257 Y HA 0.757 5.307 4.550 0.001 0.000 0.338 257 Y C 0.187 176.182 175.900 0.159 0.000 0.965 257 Y CA -0.653 57.571 58.100 0.207 0.000 1.108 257 Y CB 1.615 40.255 38.460 0.300 0.000 1.180 257 Y HN 0.595 nan 8.280 nan 0.000 0.458 258 I N 0.710 121.460 120.570 0.300 0.000 3.042 258 I HA 0.731 4.901 4.170 0.001 0.000 0.310 258 I C -1.657 174.587 176.117 0.212 0.000 1.117 258 I CA -1.379 60.066 61.300 0.240 0.000 1.003 258 I CB 2.573 40.723 38.000 0.249 0.000 1.228 258 I HN 0.411 nan 8.210 nan 0.000 0.443 259 L N 3.314 124.598 121.223 0.102 0.000 2.333 259 L HA 0.420 4.760 4.340 0.001 0.000 0.280 259 L C -0.419 176.203 176.870 -0.413 0.000 1.004 259 L CA -0.766 54.035 54.840 -0.065 0.000 0.820 259 L CB 1.488 43.505 42.059 -0.070 0.000 1.247 259 L HN 0.705 nan 8.230 nan 0.000 0.416 260 D N 3.880 123.925 120.400 -0.592 0.000 2.384 260 D HA 0.126 4.766 4.640 0.001 0.000 0.244 260 D C -1.997 173.898 176.300 -0.675 0.000 1.251 260 D CA -1.831 51.434 54.000 -1.225 0.000 0.961 260 D CB 0.664 41.027 40.800 -0.728 0.000 1.116 260 D HN 0.150 nan 8.370 nan 0.000 0.484 261 P HA -0.075 nan 4.420 nan 0.000 0.219 261 P C 0.231 177.406 177.300 -0.209 0.000 1.146 261 P CA 1.147 64.075 63.100 -0.286 0.000 0.808 261 P CB 0.146 31.746 31.700 -0.166 0.000 0.779 262 D N -1.405 118.862 120.400 -0.222 0.000 2.342 262 D HA 0.059 4.699 4.640 0.001 0.000 0.221 262 D C 0.214 176.285 176.300 -0.381 0.000 1.101 262 D CA 0.054 53.884 54.000 -0.283 0.000 0.837 262 D CB -0.191 40.416 40.800 -0.321 0.000 0.938 262 D HN 0.022 nan 8.370 nan 0.000 0.508 263 N N 0.826 119.350 118.700 -0.293 0.000 2.878 263 N HA -0.164 4.576 4.740 0.001 0.000 0.247 263 N C -0.327 175.068 175.510 -0.192 0.000 1.021 263 N CA 0.573 53.486 53.050 -0.229 0.000 0.873 263 N CB -1.668 36.705 38.487 -0.190 0.000 1.128 263 N HN 0.479 nan 8.380 nan 0.000 0.571 264 H N 1.052 120.083 119.070 -0.066 0.000 3.004 264 H HA 0.079 4.635 4.556 0.000 0.000 0.316 264 H C 1.231 176.573 175.328 0.024 0.000 1.014 264 H CA 0.297 56.343 56.048 -0.003 0.000 1.454 264 H CB 0.544 30.349 29.762 0.072 0.000 1.472 264 H HN 0.183 nan 8.280 nan 0.000 0.571 265 R N 3.823 124.423 120.500 0.168 0.000 2.308 265 R HA 0.224 4.564 4.340 0.001 0.000 0.305 265 R C -0.741 175.751 176.300 0.321 0.000 1.053 265 R CA -0.589 55.621 56.100 0.183 0.000 0.957 265 R CB 0.283 30.625 30.300 0.070 0.000 1.022 265 R HN 0.385 nan 8.270 nan 0.000 0.461 266 I N 3.528 124.308 120.570 0.351 0.000 2.433 266 I HA 0.272 4.442 4.170 0.001 0.000 0.292 266 I C -0.046 176.263 176.117 0.321 0.000 1.001 266 I CA -0.589 60.946 61.300 0.393 0.000 1.119 266 I CB 1.586 39.859 38.000 0.454 0.000 1.289 266 I HN 0.733 nan 8.210 nan 0.000 0.438 267 E N 6.051 126.401 120.200 0.249 0.000 2.191 267 E HA 0.506 4.856 4.350 0.001 0.000 0.278 267 E C -1.170 175.490 176.600 0.101 0.000 0.972 267 E CA -0.672 55.739 56.400 0.018 0.000 0.804 267 E CB 1.521 31.149 29.700 -0.119 0.000 1.110 267 E HN 0.319 nan 8.360 nan 0.000 0.394 268 I N 4.080 124.683 120.570 0.055 0.000 2.412 268 I HA 0.342 4.512 4.170 0.001 0.000 0.296 268 I C -0.690 175.543 176.117 0.193 0.000 0.987 268 I CA -0.672 60.708 61.300 0.134 0.000 1.180 268 I CB 0.707 38.754 38.000 0.077 0.000 1.340 268 I HN 0.602 nan 8.210 nan 0.000 0.455 269 Y N 3.658 124.012 120.300 0.089 0.000 2.479 269 Y HA 0.565 5.116 4.550 0.001 0.000 0.338 269 Y C -0.714 175.276 175.900 0.150 0.000 1.055 269 Y CA -0.316 57.872 58.100 0.147 0.000 1.023 269 Y CB 2.131 40.706 38.460 0.192 0.000 1.287 269 Y HN 0.682 nan 8.280 nan 0.000 0.447 270 T N 4.838 119.361 114.554 -0.051 0.000 2.932 270 T HA 0.317 4.667 4.350 0.001 0.000 0.318 270 T C -1.438 173.202 174.700 -0.100 0.000 1.265 270 T CA -0.241 61.860 62.100 0.001 0.000 1.036 270 T CB 1.339 70.249 68.868 0.069 0.000 1.209 270 T HN 0.828 nan 8.240 nan 0.000 0.484 271 Q N 1.359 121.149 119.800 -0.016 0.000 2.479 271 Q HA -0.139 4.201 4.340 0.001 0.000 0.282 271 Q C -0.370 175.624 176.000 -0.010 0.000 1.279 271 Q CA 0.967 56.777 55.803 0.012 0.000 0.815 271 Q CB -1.254 27.499 28.738 0.026 0.000 1.204 271 Q HN 0.885 nan 8.270 nan 0.000 0.444 272 D N 0.006 120.380 120.400 -0.044 0.000 2.376 272 D HA 0.261 4.901 4.640 0.001 0.000 0.268 272 D C 0.350 176.697 176.300 0.078 0.000 1.252 272 D CA 0.181 54.178 54.000 -0.006 0.000 1.041 272 D CB 0.240 41.019 40.800 -0.035 0.000 1.109 272 D HN 0.272 nan 8.370 nan 0.000 0.552 273 Y N -3.913 116.428 120.300 0.068 0.000 2.630 273 Y HA 0.498 5.049 4.550 0.001 0.000 0.337 273 Y C -0.714 175.243 175.900 0.096 0.000 1.051 273 Y CA -1.987 56.160 58.100 0.078 0.000 1.121 273 Y CB 0.454 38.942 38.460 0.046 0.000 1.299 273 Y HN 0.390 nan 8.280 nan 0.000 0.498 274 Y N 1.723 122.139 120.300 0.195 0.000 2.377 274 Y HA 0.353 4.903 4.550 0.001 0.000 0.330 274 Y C 0.822 176.779 175.900 0.095 0.000 1.108 274 Y CA 0.467 58.616 58.100 0.081 0.000 1.308 274 Y CB 1.282 39.791 38.460 0.083 0.000 1.216 274 Y HN 0.857 nan 8.280 nan 0.000 0.518 275 T N 0.423 114.523 114.554 -0.756 0.000 3.091 275 T HA 0.209 4.559 4.350 0.001 0.000 0.277 275 T C 1.494 175.706 174.700 -0.813 0.000 0.996 275 T CA 0.184 61.879 62.100 -0.675 0.000 0.897 275 T CB -0.001 68.443 68.868 -0.707 0.000 1.109 275 T HN 0.751 nan 8.240 nan 0.000 0.534 276 G N 1.273 109.219 108.800 -1.424 0.000 2.471 276 G HA2 0.009 3.969 3.960 0.001 0.000 0.219 276 G HA3 0.009 3.969 3.960 0.001 0.000 0.219 276 G C 0.175 174.986 174.900 -0.149 0.000 1.125 276 G CA 0.026 44.782 45.100 -0.573 0.000 0.775 276 G HN 0.451 nan 8.290 nan 0.000 0.548 277 D N 0.434 120.748 120.400 -0.144 0.000 2.389 277 D HA 0.207 4.847 4.640 0.001 0.000 0.247 277 D C -1.002 175.329 176.300 0.052 0.000 1.128 277 D CA -1.775 52.273 54.000 0.080 0.000 0.884 277 D CB 1.757 42.649 40.800 0.153 0.000 1.194 277 D HN 0.068 nan 8.370 nan 0.000 0.441 278 P HA -0.067 nan 4.420 nan 0.000 0.229 278 P C 0.213 177.545 177.300 0.053 0.000 1.160 278 P CA 0.687 63.819 63.100 0.054 0.000 0.777 278 P CB 0.313 32.037 31.700 0.040 0.000 0.814 279 D N -1.309 119.123 120.400 0.053 0.000 2.395 279 D HA -0.008 4.633 4.640 0.001 0.000 0.226 279 D C 0.227 176.558 176.300 0.052 0.000 1.146 279 D CA -0.865 53.164 54.000 0.049 0.000 0.830 279 D CB -1.570 39.256 40.800 0.043 0.000 0.958 279 D HN -0.045 nan 8.370 nan 0.000 0.501 280 N N 2.160 120.893 118.700 0.056 0.000 2.223 280 N HA -0.037 4.703 4.740 0.001 0.000 0.271 280 N C -2.323 173.223 175.510 0.061 0.000 1.315 280 N CA -0.536 52.547 53.050 0.055 0.000 0.835 280 N CB 0.362 38.873 38.487 0.040 0.000 1.066 280 N HN -0.024 nan 8.380 nan 0.000 0.486 281 P HA 0.021 nan 4.420 nan 0.000 0.266 281 P C -0.456 176.872 177.300 0.048 0.000 1.215 281 P CA -0.002 63.116 63.100 0.030 0.000 0.763 281 P CB 0.768 32.466 31.700 -0.003 0.000 0.806 282 T N 3.782 118.369 114.554 0.055 0.000 2.913 282 T HA 0.451 4.802 4.350 0.001 0.000 0.297 282 T C -0.108 174.620 174.700 0.046 0.000 1.029 282 T CA -0.311 61.835 62.100 0.076 0.000 1.104 282 T CB -0.115 68.804 68.868 0.085 0.000 0.964 282 T HN 0.148 nan 8.240 nan 0.000 0.532 283 I N 3.536 124.147 120.570 0.067 0.000 2.447 283 I HA 0.294 4.464 4.170 0.001 0.000 0.287 283 I C -0.032 176.127 176.117 0.071 0.000 1.023 283 I CA -0.694 60.610 61.300 0.006 0.000 1.083 283 I CB 2.305 40.299 38.000 -0.010 0.000 1.245 283 I HN 0.519 nan 8.210 nan 0.000 0.434 284 T N 4.528 119.086 114.554 0.007 0.000 2.779 284 T HA 0.412 4.762 4.350 0.001 0.000 0.280 284 T C -1.029 173.699 174.700 0.046 0.000 0.987 284 T CA -0.383 61.785 62.100 0.114 0.000 0.966 284 T CB 0.598 69.533 68.868 0.111 0.000 0.933 284 T HN 0.267 nan 8.240 nan 0.000 0.442 285 W N 2.437 123.786 121.300 0.081 0.000 2.570 285 W HA 0.442 5.102 4.660 0.001 0.000 0.337 285 W C 0.687 177.277 176.519 0.119 0.000 1.067 285 W CA -0.897 56.501 57.345 0.089 0.000 1.229 285 W CB 0.632 30.117 29.460 0.042 0.000 1.355 285 W HN 0.480 nan 8.180 nan 0.000 0.555 286 N N 1.413 120.339 118.700 0.378 0.000 2.520 286 N HA -0.006 4.734 4.740 0.001 0.000 0.273 286 N C 0.784 176.405 175.510 0.186 0.000 1.155 286 N CA -0.002 53.239 53.050 0.317 0.000 0.967 286 N CB 1.793 40.536 38.487 0.426 0.000 1.092 286 N HN 0.501 nan 8.380 nan 0.000 0.457 287 V N 4.414 124.339 119.914 0.019 0.000 2.720 287 V HA -0.162 3.958 4.120 0.001 0.000 0.256 287 V C 1.490 177.348 176.094 -0.393 0.000 1.082 287 V CA 1.614 63.726 62.300 -0.312 0.000 1.101 287 V CB -0.789 30.537 31.823 -0.828 0.000 0.693 287 V HN 0.684 nan 8.190 nan 0.000 0.479 288 H N -1.079 117.973 119.070 -0.030 0.000 2.539 288 H HA 0.151 4.707 4.556 0.000 0.000 0.267 288 H C 0.509 175.426 175.328 -0.685 0.000 0.982 288 H CA 0.320 56.298 56.048 -0.118 0.000 1.146 288 H CB 0.043 29.981 29.762 0.293 0.000 1.382 288 H HN 0.433 nan 8.280 nan 0.000 0.577 289 D N 1.531 121.571 120.400 -0.601 0.000 2.338 289 D HA -0.077 4.563 4.640 0.001 0.000 0.255 289 D C 0.995 177.038 176.300 -0.428 0.000 1.237 289 D CA -0.053 53.408 54.000 -0.898 0.000 0.883 289 D CB 0.409 41.151 40.800 -0.096 0.000 1.087 289 D HN 0.071 nan 8.370 nan 0.000 0.485 290 N N 2.872 121.309 118.700 -0.437 0.000 2.571 290 N HA -0.094 4.647 4.740 0.001 0.000 0.189 290 N C 0.810 176.264 175.510 -0.093 0.000 1.154 290 N CA 0.776 53.712 53.050 -0.190 0.000 0.907 290 N CB 0.208 38.648 38.487 -0.079 0.000 0.977 290 N HN 0.482 nan 8.380 nan 0.000 0.449 291 Q N -0.820 118.958 119.800 -0.036 0.000 2.247 291 Q HA 0.107 4.448 4.340 0.001 0.000 0.204 291 Q C 1.439 177.465 176.000 0.042 0.000 0.872 291 Q CA -0.242 55.598 55.803 0.062 0.000 0.951 291 Q CB 0.482 29.252 28.738 0.052 0.000 1.099 291 Q HN 0.477 nan 8.270 nan 0.000 0.501 292 R N 0.086 120.487 120.500 -0.164 0.000 2.119 292 R HA 0.018 4.358 4.340 0.001 0.000 0.222 292 R C 1.614 177.504 176.300 -0.682 0.000 1.088 292 R CA 0.794 56.485 56.100 -0.682 0.000 0.984 292 R CB 0.105 30.192 30.300 -0.356 0.000 0.884 292 R HN 0.054 nan 8.270 nan 0.000 0.447 293 R N 0.050 120.331 120.500 -0.365 0.000 2.102 293 R HA 0.102 4.443 4.340 0.001 0.000 0.208 293 R C -0.184 175.992 176.300 -0.205 0.000 1.131 293 R CA 0.626 56.528 56.100 -0.330 0.000 1.054 293 R CB 0.194 30.289 30.300 -0.342 0.000 0.954 293 R HN 0.152 nan 8.270 nan 0.000 0.465 294 D N -0.061 120.249 120.400 -0.149 0.000 2.392 294 D HA 0.019 4.659 4.640 0.001 0.000 0.228 294 D C 0.382 176.674 176.300 -0.013 0.000 1.074 294 D CA -0.406 53.549 54.000 -0.075 0.000 0.838 294 D CB 0.674 41.445 40.800 -0.048 0.000 1.067 294 D HN 0.181 nan 8.370 nan 0.000 0.511 295 W N 4.554 125.685 121.300 -0.281 0.000 2.364 295 W HA -0.143 4.517 4.660 0.000 0.000 0.281 295 W C 0.038 176.615 176.519 0.098 0.000 1.219 295 W CA 0.269 57.541 57.345 -0.122 0.000 1.220 295 W CB 0.119 29.494 29.460 -0.143 0.000 1.127 295 W HN 0.626 nan 8.180 nan 0.000 0.556 296 W N 0.121 121.474 121.300 0.089 0.000 3.256 296 W HA 0.287 4.947 4.660 0.000 0.000 0.269 296 W C 1.819 178.310 176.519 -0.047 0.000 1.310 296 W CA 0.605 57.931 57.345 -0.032 0.000 1.673 296 W CB -1.409 28.067 29.460 0.027 0.000 1.115 296 W HN 0.206 nan 8.180 nan 0.000 0.686 297 G N 1.036 109.910 108.800 0.124 0.000 2.159 297 G HA2 -0.296 3.664 3.960 0.001 0.000 0.256 297 G HA3 -0.296 3.664 3.960 0.001 0.000 0.256 297 G C 0.341 175.261 174.900 0.034 0.000 0.977 297 G CA -0.113 45.018 45.100 0.051 0.000 0.652 297 G HN 0.148 nan 8.290 nan 0.000 0.531 298 N N 1.870 120.619 118.700 0.081 0.000 2.441 298 N HA 0.330 5.070 4.740 0.001 0.000 0.251 298 N C -1.936 173.568 175.510 -0.010 0.000 1.242 298 N CA -0.694 52.393 53.050 0.063 0.000 0.898 298 N CB 0.850 39.403 38.487 0.110 0.000 1.100 298 N HN 0.259 nan 8.380 nan 0.000 0.443 299 P HA 0.064 nan 4.420 nan 0.000 0.275 299 P C -0.489 176.767 177.300 -0.073 0.000 1.228 299 P CA -0.248 62.825 63.100 -0.045 0.000 0.786 299 P CB 0.742 32.447 31.700 0.009 0.000 0.927 300 V N 4.035 123.895 119.914 -0.090 0.000 2.408 300 V HA 0.020 4.140 4.120 0.001 0.000 0.267 300 V C 0.857 176.893 176.094 -0.096 0.000 1.047 300 V CA -0.590 61.596 62.300 -0.190 0.000 0.937 300 V CB 1.059 32.696 31.823 -0.310 0.000 0.999 300 V HN 0.296 nan 8.190 nan 0.000 0.472 301 V N 9.751 129.598 119.914 -0.111 0.000 2.584 301 V HA 0.001 4.121 4.120 0.001 0.000 0.303 301 V C -0.661 175.458 176.094 0.042 0.000 1.035 301 V CA -0.404 61.877 62.300 -0.033 0.000 1.172 301 V CB 0.786 32.599 31.823 -0.015 0.000 0.896 301 V HN 0.824 nan 8.190 nan 0.000 0.486 302 P HA -0.169 nan 4.420 nan 0.000 0.216 302 P C 1.806 179.205 177.300 0.165 0.000 1.150 302 P CA 1.757 64.967 63.100 0.184 0.000 0.837 302 P CB 0.012 31.788 31.700 0.126 0.000 0.786 303 S N -2.227 113.527 115.700 0.090 0.000 2.440 303 S HA -0.187 4.283 4.470 0.001 0.000 0.238 303 S C 1.950 176.577 174.600 0.046 0.000 1.010 303 S CA 0.501 58.734 58.200 0.054 0.000 0.972 303 S CB -1.706 61.504 63.200 0.016 0.000 0.774 303 S HN 0.196 nan 8.310 nan 0.000 0.501 304 W N 1.099 122.316 121.300 -0.138 0.000 2.374 304 W HA -0.018 4.642 4.660 0.001 0.000 0.288 304 W C 1.454 177.929 176.519 -0.074 0.000 1.218 304 W CA 1.101 58.322 57.345 -0.207 0.000 1.245 304 W CB -0.196 29.010 29.460 -0.423 0.000 1.126 304 W HN 0.324 nan 8.180 nan 0.000 0.545 305 Y N -0.965 119.502 120.300 0.278 0.000 2.448 305 Y HA -0.039 4.511 4.550 0.000 0.000 0.289 305 Y C 2.780 178.719 175.900 0.065 0.000 1.114 305 Y CA 1.738 59.949 58.100 0.185 0.000 1.235 305 Y CB -0.985 37.584 38.460 0.181 0.000 1.045 305 Y HN -0.008 nan 8.280 nan 0.000 0.554 306 T N -3.480 111.178 114.554 0.172 0.000 3.034 306 T HA 0.099 4.449 4.350 0.001 0.000 0.248 306 T C 0.471 175.169 174.700 -0.002 0.000 1.040 306 T CA 0.122 62.272 62.100 0.083 0.000 1.107 306 T CB 0.079 68.992 68.868 0.075 0.000 0.932 306 T HN -0.142 nan 8.240 nan 0.000 0.474 307 E N 1.675 121.837 120.200 -0.065 0.000 2.216 307 E HA 0.777 5.127 4.350 0.001 0.000 0.279 307 E C -0.590 175.867 176.600 -0.238 0.000 0.997 307 E CA -0.507 55.817 56.400 -0.127 0.000 0.817 307 E CB 1.733 31.358 29.700 -0.124 0.000 1.096 307 E HN 0.587 nan 8.360 nan 0.000 0.393 308 A N 1.564 124.275 122.820 -0.182 0.000 2.608 308 A HA 0.518 4.838 4.320 0.001 0.000 0.292 308 A C -0.741 176.787 177.584 -0.093 0.000 1.066 308 A CA -0.724 51.195 52.037 -0.196 0.000 0.676 308 A CB 1.157 20.066 19.000 -0.152 0.000 1.277 308 A HN 0.400 nan 8.150 nan 0.000 0.413 309 S N 1.043 116.723 115.700 -0.033 0.000 2.565 309 S HA 0.330 4.801 4.470 0.001 0.000 0.274 309 S C 0.201 174.804 174.600 0.005 0.000 1.309 309 S CA -0.433 57.787 58.200 0.033 0.000 1.043 309 S CB 0.565 63.894 63.200 0.214 0.000 0.939 309 S HN 0.571 nan 8.310 nan 0.000 0.504 310 K N 1.181 121.574 120.400 -0.011 0.000 2.397 310 K HA 0.235 4.556 4.320 0.001 0.000 0.265 310 K C 0.069 176.642 176.600 -0.046 0.000 0.982 310 K CA -0.258 56.003 56.287 -0.043 0.000 0.931 310 K CB 0.159 32.634 32.500 -0.042 0.000 0.943 310 K HN 0.446 nan 8.250 nan 0.000 0.501 311 V N -0.317 119.531 119.914 -0.111 0.000 2.914 311 V HA 0.568 4.688 4.120 0.001 0.000 0.314 311 V C -0.785 175.232 176.094 -0.129 0.000 1.084 311 V CA -1.159 61.063 62.300 -0.131 0.000 0.963 311 V CB 1.395 33.082 31.823 -0.226 0.000 1.025 311 V HN 0.572 nan 8.190 nan 0.000 0.432 312 L N 2.796 123.955 121.223 -0.107 0.000 2.344 312 L HA 0.603 4.943 4.340 0.001 0.000 0.272 312 L C 0.024 176.834 176.870 -0.100 0.000 1.035 312 L CA -0.744 54.042 54.840 -0.090 0.000 0.807 312 L CB 1.683 43.702 42.059 -0.066 0.000 1.237 312 L HN 0.998 nan 8.230 nan 0.000 0.442 313 D N 0.890 121.239 120.400 -0.084 0.000 2.447 313 D HA 0.132 4.773 4.640 0.001 0.000 0.265 313 D C 0.881 177.148 176.300 -0.054 0.000 1.250 313 D CA -0.416 53.539 54.000 -0.074 0.000 1.046 313 D CB 0.680 41.441 40.800 -0.065 0.000 1.095 313 D HN 0.360 nan 8.370 nan 0.000 0.555 314 L N -0.778 120.422 121.223 -0.039 0.000 2.376 314 L HA -0.037 4.304 4.340 0.001 0.000 0.219 314 L C 0.967 177.844 176.870 0.011 0.000 1.133 314 L CA 0.872 55.703 54.840 -0.016 0.000 0.816 314 L CB -0.318 41.744 42.059 0.005 0.000 0.933 314 L HN 0.347 nan 8.230 nan 0.000 0.449 315 D N -0.064 120.336 120.400 0.001 0.000 2.340 315 D HA 0.063 4.703 4.640 0.001 0.000 0.220 315 D C 1.596 177.896 176.300 0.001 0.000 1.039 315 D CA 0.959 54.964 54.000 0.007 0.000 0.866 315 D CB 0.601 41.401 40.800 0.001 0.000 0.913 315 D HN 0.328 nan 8.370 nan 0.000 0.523 316 G N 1.242 110.035 108.800 -0.011 0.000 2.136 316 G HA2 -0.242 3.718 3.960 0.001 0.000 0.242 316 G HA3 -0.242 3.718 3.960 0.001 0.000 0.242 316 G C 0.105 174.991 174.900 -0.024 0.000 0.989 316 G CA -0.378 44.712 45.100 -0.016 0.000 0.682 316 G HN 0.192 nan 8.290 nan 0.000 0.522 317 N N -0.130 118.552 118.700 -0.030 0.000 2.509 317 N HA 0.454 5.194 4.740 0.001 0.000 0.287 317 N C 0.514 175.994 175.510 -0.051 0.000 1.121 317 N CA -0.390 52.639 53.050 -0.035 0.000 0.977 317 N CB 1.919 40.387 38.487 -0.032 0.000 1.167 317 N HN 0.039 nan 8.380 nan 0.000 0.476 318 V N 2.562 122.445 119.914 -0.052 0.000 2.585 318 V HA -0.054 4.067 4.120 0.001 0.000 0.296 318 V C 0.849 176.894 176.094 -0.083 0.000 1.035 318 V CA -0.053 62.206 62.300 -0.067 0.000 1.084 318 V CB 0.302 32.090 31.823 -0.059 0.000 0.953 318 V HN 0.451 nan 8.190 nan 0.000 0.483 319 Q N 3.363 123.095 119.800 -0.113 0.000 2.337 319 Q HA 0.108 4.448 4.340 0.001 0.000 0.270 319 Q C 0.358 176.286 176.000 -0.120 0.000 1.002 319 Q CA 0.144 55.867 55.803 -0.133 0.000 0.888 319 Q CB 0.708 29.326 28.738 -0.200 0.000 1.222 319 Q HN 0.779 nan 8.270 nan 0.000 0.400 320 E N 2.047 122.186 120.200 -0.102 0.000 2.392 320 E HA 0.001 4.351 4.350 0.001 0.000 0.264 320 E C -0.563 175.978 176.600 -0.098 0.000 1.024 320 E CA -0.521 55.828 56.400 -0.085 0.000 0.903 320 E CB 0.564 30.223 29.700 -0.069 0.000 0.963 320 E HN 0.274 nan 8.360 nan 0.000 0.432 321 I N 4.849 125.370 120.570 -0.081 0.000 2.441 321 I HA 0.158 4.329 4.170 0.001 0.000 0.287 321 I C 0.206 176.286 176.117 -0.062 0.000 1.049 321 I CA -0.191 61.063 61.300 -0.077 0.000 1.381 321 I CB 0.769 38.732 38.000 -0.061 0.000 1.409 321 I HN 0.404 nan 8.210 nan 0.000 0.523 322 I N 6.737 127.270 120.570 -0.061 0.000 2.359 322 I HA 0.290 4.460 4.170 0.001 0.000 0.294 322 I C -0.200 175.898 176.117 -0.031 0.000 0.987 322 I CA -0.540 60.733 61.300 -0.045 0.000 1.225 322 I CB 0.907 38.879 38.000 -0.047 0.000 1.366 322 I HN 0.252 nan 8.210 nan 0.000 0.466 323 L N 5.822 127.031 121.223 -0.024 0.000 2.397 323 L HA 0.333 4.673 4.340 0.001 0.000 0.271 323 L C 0.734 177.597 176.870 -0.012 0.000 1.148 323 L CA -0.322 54.509 54.840 -0.015 0.000 0.825 323 L CB 0.324 42.376 42.059 -0.011 0.000 1.117 323 L HN 0.607 nan 8.230 nan 0.000 0.456 324 R N 0.970 121.467 120.500 -0.005 0.000 2.491 324 R HA 0.079 4.419 4.340 0.001 0.000 0.283 324 R C 0.783 177.079 176.300 -0.007 0.000 1.072 324 R CA 0.377 56.473 56.100 -0.006 0.000 1.048 324 R CB 0.861 31.162 30.300 0.002 0.000 0.983 324 R HN 0.842 nan 8.270 nan 0.000 0.450 325 T N -0.932 113.614 114.554 -0.014 0.000 2.990 325 T HA 0.095 4.445 4.350 0.001 0.000 0.249 325 T C 0.269 174.959 174.700 -0.017 0.000 1.039 325 T CA -0.318 61.775 62.100 -0.012 0.000 1.036 325 T CB 0.181 69.042 68.868 -0.012 0.000 0.994 325 T HN 0.470 nan 8.240 nan 0.000 0.489 326 D N 2.865 123.243 120.400 -0.036 0.000 2.378 326 D HA 0.194 4.834 4.640 0.001 0.000 0.238 326 D C -0.078 176.198 176.300 -0.040 0.000 1.180 326 D CA -0.013 53.948 54.000 -0.065 0.000 0.895 326 D CB 0.258 40.980 40.800 -0.130 0.000 1.192 326 D HN 0.244 nan 8.370 nan 0.000 0.438 327 D N -0.296 120.085 120.400 -0.032 0.000 2.478 327 D HA -0.021 4.619 4.640 0.001 0.000 0.234 327 D C 0.163 176.551 176.300 0.146 0.000 1.154 327 D CA 0.410 54.456 54.000 0.076 0.000 0.874 327 D CB 0.371 41.275 40.800 0.173 0.000 1.198 327 D HN 0.063 nan 8.370 nan 0.000 0.455 328 S N 0.971 116.757 115.700 0.144 0.000 2.489 328 S HA 0.044 4.514 4.470 0.001 0.000 0.277 328 S C 1.115 175.762 174.600 0.079 0.000 1.230 328 S CA -0.604 57.658 58.200 0.104 0.000 1.053 328 S CB 1.055 64.272 63.200 0.028 0.000 0.955 328 S HN 0.448 nan 8.310 nan 0.000 0.488 329 E N 3.754 123.971 120.200 0.028 0.000 2.085 329 E HA -0.181 4.170 4.350 0.001 0.000 0.194 329 E C 1.785 178.042 176.600 -0.570 0.000 0.994 329 E CA 1.442 57.642 56.400 -0.334 0.000 0.801 329 E CB -0.149 29.366 29.700 -0.307 0.000 0.743 329 E HN 0.857 nan 8.360 nan 0.000 0.453 330 L N 0.914 121.704 121.223 -0.722 0.000 1.989 330 L HA -0.232 4.109 4.340 0.001 0.000 0.211 330 L C 2.313 179.063 176.870 -0.200 0.000 1.071 330 L CA 1.708 56.210 54.840 -0.564 0.000 0.749 330 L CB -0.233 41.656 42.059 -0.283 0.000 0.890 330 L HN 0.135 nan 8.230 nan 0.000 0.431 331 E N -0.277 119.861 120.200 -0.103 0.000 2.110 331 E HA -0.187 4.163 4.350 0.001 0.000 0.193 331 E C 2.135 178.746 176.600 0.019 0.000 0.988 331 E CA 1.782 58.176 56.400 -0.009 0.000 0.804 331 E CB -0.417 29.298 29.700 0.025 0.000 0.745 331 E HN 0.663 nan 8.360 nan 0.000 0.458 332 V N -0.890 119.017 119.914 -0.011 0.000 3.129 332 V HA 0.008 4.128 4.120 0.001 0.000 0.259 332 V C 2.020 178.159 176.094 0.075 0.000 1.116 332 V CA 1.683 64.022 62.300 0.065 0.000 1.127 332 V CB -0.401 31.458 31.823 0.059 0.000 0.742 332 V HN 0.244 nan 8.190 nan 0.000 0.474 333 T N -0.684 113.840 114.554 -0.049 0.000 3.056 333 T HA 0.253 4.603 4.350 0.001 0.000 0.241 333 T C 1.589 176.301 174.700 0.020 0.000 1.006 333 T CA 1.048 63.134 62.100 -0.023 0.000 1.115 333 T CB 0.022 68.809 68.868 -0.135 0.000 0.939 333 T HN 0.664 nan 8.240 nan 0.000 0.462 334 I N -1.058 119.518 120.570 0.010 0.000 4.327 334 I HA 0.574 4.744 4.170 0.001 0.000 0.331 334 I C 1.090 177.244 176.117 0.061 0.000 1.348 334 I CA -0.885 60.441 61.300 0.043 0.000 1.152 334 I CB -0.030 38.006 38.000 0.061 0.000 1.151 334 I HN 0.211 nan 8.210 nan 0.000 0.410 335 G N 0.970 109.802 108.800 0.053 0.000 2.683 335 G HA2 0.373 4.333 3.960 0.001 0.000 0.260 335 G HA3 0.373 4.333 3.960 0.001 0.000 0.260 335 G C 1.055 176.006 174.900 0.086 0.000 1.238 335 G CA 0.211 45.349 45.100 0.063 0.000 0.934 335 G HN 0.306 nan 8.290 nan 0.000 0.534 336 A N -0.836 122.033 122.820 0.081 0.000 1.978 336 A HA -0.029 4.291 4.320 0.001 0.000 0.220 336 A C 1.606 179.254 177.584 0.107 0.000 1.170 336 A CA 1.905 53.995 52.037 0.088 0.000 0.636 336 A CB -0.101 18.942 19.000 0.072 0.000 0.810 336 A HN 0.512 nan 8.150 nan 0.000 0.448 337 D N -0.471 119.993 120.400 0.107 0.000 2.424 337 D HA 0.217 4.858 4.640 0.001 0.000 0.220 337 D C 0.845 177.242 176.300 0.162 0.000 1.150 337 D CA 0.441 54.515 54.000 0.124 0.000 0.831 337 D CB 0.168 41.027 40.800 0.099 0.000 0.981 337 D HN 0.377 nan 8.370 nan 0.000 0.500 338 G N 0.464 109.365 108.800 0.169 0.000 2.580 338 G HA2 0.412 4.372 3.960 0.001 0.000 0.278 338 G HA3 0.412 4.372 3.960 0.001 0.000 0.278 338 G C -0.978 174.106 174.900 0.305 0.000 1.212 338 G CA -0.253 44.970 45.100 0.205 0.000 0.939 338 G HN 0.093 nan 8.290 nan 0.000 0.513 339 F N -0.523 119.514 119.950 0.145 0.000 2.650 339 F HA 0.602 5.130 4.527 0.000 0.000 0.310 339 F C -0.521 175.387 175.800 0.181 0.000 1.112 339 F CA -0.692 57.361 58.000 0.087 0.000 0.986 339 F CB 1.932 40.926 39.000 -0.010 0.000 1.285 339 F HN 0.540 nan 8.300 nan 0.000 0.440 340 S N 4.246 119.480 115.700 -0.777 0.000 2.564 340 S HA 0.781 5.251 4.470 0.001 0.000 0.274 340 S C -1.434 172.671 174.600 -0.824 0.000 1.124 340 S CA -0.635 57.216 58.200 -0.581 0.000 0.869 340 S CB 1.847 64.925 63.200 -0.204 0.000 1.105 340 S HN 0.629 nan 8.310 nan 0.000 0.472 341 F N -1.247 118.472 119.950 -0.384 0.000 2.579 341 F HA 0.752 5.279 4.527 0.000 0.000 0.324 341 F C 0.821 176.584 175.800 -0.062 0.000 1.058 341 F CA -0.875 56.975 58.000 -0.251 0.000 0.944 341 F CB 0.786 39.761 39.000 -0.041 0.000 1.245 341 F HN 0.449 nan 8.300 nan 0.000 0.477 342 T N -0.271 114.402 114.554 0.198 0.000 2.953 342 T HA 0.213 4.563 4.350 0.001 0.000 0.247 342 T C 0.478 175.364 174.700 0.310 0.000 1.029 342 T CA 0.595 62.795 62.100 0.168 0.000 1.144 342 T CB -0.113 68.793 68.868 0.064 0.000 0.870 342 T HN 0.453 nan 8.240 nan 0.000 0.446 343 R N 1.129 121.799 120.500 0.284 0.000 2.437 343 R HA 0.674 5.014 4.340 0.001 0.000 0.310 343 R C -0.689 175.601 176.300 -0.016 0.000 0.955 343 R CA -0.556 55.646 56.100 0.170 0.000 0.851 343 R CB 1.475 31.810 30.300 0.058 0.000 1.161 343 R HN 0.260 nan 8.270 nan 0.000 0.446 344 A N 1.680 124.320 122.820 -0.300 0.000 2.567 344 A HA 0.364 4.684 4.320 0.001 0.000 0.240 344 A C 1.370 178.740 177.584 -0.358 0.000 1.053 344 A CA 1.085 52.634 52.037 -0.814 0.000 0.755 344 A CB -0.412 18.227 19.000 -0.601 0.000 0.978 344 A HN 1.014 nan 8.150 nan 0.000 0.507 345 G N 1.605 110.216 108.800 -0.314 0.000 2.179 345 G HA2 -0.219 3.741 3.960 0.001 0.000 0.260 345 G HA3 -0.219 3.741 3.960 0.001 0.000 0.260 345 G C 0.029 174.895 174.900 -0.057 0.000 0.977 345 G CA 0.543 45.561 45.100 -0.138 0.000 0.641 345 G HN 1.050 nan 8.290 nan 0.000 0.533 346 D N 0.091 120.469 120.400 -0.036 0.000 2.280 346 D HA 0.519 5.159 4.640 0.001 0.000 0.236 346 D C 1.246 177.579 176.300 0.055 0.000 1.082 346 D CA -0.422 53.582 54.000 0.007 0.000 0.834 346 D CB 1.409 42.211 40.800 0.003 0.000 1.100 346 D HN 0.143 nan 8.370 nan 0.000 0.486 347 E N 2.719 122.957 120.200 0.064 0.000 2.106 347 E HA -0.120 4.230 4.350 0.001 0.000 0.192 347 E C -0.305 176.324 176.600 0.047 0.000 0.984 347 E CA 0.806 57.272 56.400 0.109 0.000 0.806 347 E CB 0.030 29.792 29.700 0.103 0.000 0.750 347 E HN 0.407 nan 8.360 nan 0.000 0.458 348 D N 0.049 120.455 120.400 0.010 0.000 2.450 348 D HA 0.256 4.896 4.640 0.001 0.000 0.247 348 D C 0.792 177.049 176.300 -0.073 0.000 1.162 348 D CA 1.365 55.349 54.000 -0.027 0.000 0.879 348 D CB 0.762 41.553 40.800 -0.015 0.000 1.163 348 D HN 0.411 nan 8.370 nan 0.000 0.472 349 G N 1.937 110.641 108.800 -0.161 0.000 2.143 349 G HA2 -0.248 3.712 3.960 0.001 0.000 0.249 349 G HA3 -0.248 3.712 3.960 0.001 0.000 0.249 349 G C 0.411 174.985 174.900 -0.542 0.000 0.981 349 G CA 0.540 45.476 45.100 -0.273 0.000 0.665 349 G HN 0.721 nan 8.290 nan 0.000 0.528 350 S N -0.726 114.663 115.700 -0.519 0.000 2.690 350 S HA 0.847 5.317 4.470 0.001 0.000 0.291 350 S C -0.635 173.417 174.600 -0.912 0.000 1.138 350 S CA -0.842 56.973 58.200 -0.642 0.000 1.013 350 S CB 1.869 64.923 63.200 -0.243 0.000 1.053 350 S HN 0.582 nan 8.310 nan 0.000 0.539 351 Y N -0.051 120.002 120.300 -0.413 0.000 2.361 351 Y HA 0.438 4.988 4.550 0.000 0.000 0.337 351 Y C 0.155 175.877 175.900 -0.296 0.000 0.965 351 Y CA -0.800 57.163 58.100 -0.229 0.000 1.091 351 Y CB 1.600 39.960 38.460 -0.166 0.000 1.182 351 Y HN 0.691 nan 8.280 nan 0.000 0.450 352 H N 1.802 121.001 119.070 0.216 0.000 2.587 352 H HA 0.376 4.932 4.556 0.000 0.000 0.325 352 H C 0.779 176.220 175.328 0.188 0.000 1.012 352 H CA -0.276 55.926 56.048 0.257 0.000 1.213 352 H CB 1.766 31.668 29.762 0.233 0.000 1.431 352 H HN 0.998 nan 8.280 nan 0.000 0.492 353 G N 3.531 112.491 108.800 0.266 0.000 2.179 353 G HA2 -0.263 3.698 3.960 0.001 0.000 0.257 353 G HA3 -0.263 3.698 3.960 0.001 0.000 0.257 353 G C 0.063 175.052 174.900 0.148 0.000 1.010 353 G CA 0.907 46.119 45.100 0.187 0.000 0.736 353 G HN 0.796 nan 8.290 nan 0.000 0.513 354 Q N -2.326 117.561 119.800 0.144 0.000 2.738 354 Q HA 0.786 5.127 4.340 0.001 0.000 0.301 354 Q C -0.262 175.770 176.000 0.054 0.000 0.901 354 Q CA -0.518 55.349 55.803 0.106 0.000 0.756 354 Q CB 0.488 29.296 28.738 0.115 0.000 1.463 354 Q HN 1.401 nan 8.270 nan 0.000 0.432 355 A N 1.014 123.842 122.820 0.014 0.000 2.272 355 A HA 0.669 4.990 4.320 0.001 0.000 0.275 355 A C 0.222 177.603 177.584 -0.338 0.000 1.096 355 A CA 0.023 52.007 52.037 -0.088 0.000 0.822 355 A CB 0.477 19.485 19.000 0.014 0.000 1.088 355 A HN 0.879 nan 8.150 nan 0.000 0.495 356 S N 0.188 115.531 115.700 -0.595 0.000 2.596 356 S HA 0.345 4.815 4.470 0.001 0.000 0.260 356 S C 0.114 174.463 174.600 -0.419 0.000 1.336 356 S CA 0.199 57.750 58.200 -1.082 0.000 0.993 356 S CB 0.358 63.089 63.200 -0.782 0.000 0.923 356 S HN 0.771 nan 8.310 nan 0.000 0.567 357 K N -0.362 119.841 120.400 -0.328 0.000 3.407 357 K HA -0.185 4.135 4.320 0.001 0.000 0.312 357 K C 0.923 177.289 176.600 -0.390 0.000 1.302 357 K CA 1.107 57.287 56.287 -0.178 0.000 0.931 357 K CB -2.352 30.129 32.500 -0.032 0.000 1.257 357 K HN 1.932 nan 8.250 nan 0.000 0.454 358 G N -0.492 108.117 108.800 -0.317 0.000 2.159 358 G HA2 -0.255 3.705 3.960 0.001 0.000 0.227 358 G HA3 -0.255 3.705 3.960 0.001 0.000 0.227 358 G C -0.091 174.573 174.900 -0.393 0.000 0.986 358 G CA 0.083 44.973 45.100 -0.350 0.000 0.651 358 G HN 0.148 nan 8.290 nan 0.000 0.523 359 F N 0.811 120.741 119.950 -0.033 0.000 2.432 359 F HA 0.759 5.287 4.527 0.000 0.000 0.329 359 F C 0.773 176.566 175.800 -0.011 0.000 1.076 359 F CA -0.701 57.288 58.000 -0.020 0.000 1.018 359 F CB 1.466 40.448 39.000 -0.029 0.000 1.201 359 F HN -0.117 nan 8.300 nan 0.000 0.489 360 K N 1.162 121.699 120.400 0.228 0.000 2.306 360 K HA 0.585 4.906 4.320 0.001 0.000 0.236 360 K C -0.987 175.682 176.600 0.115 0.000 1.013 360 K CA -1.055 55.315 56.287 0.138 0.000 0.857 360 K CB 1.818 34.383 32.500 0.108 0.000 1.214 360 K HN 0.445 nan 8.250 nan 0.000 0.449 361 L N 1.811 123.085 121.223 0.086 0.000 2.499 361 L HA 0.050 4.391 4.340 0.001 0.000 0.273 361 L C 1.046 177.948 176.870 0.055 0.000 1.195 361 L CA -0.102 54.777 54.840 0.066 0.000 0.882 361 L CB 0.092 42.190 42.059 0.066 0.000 1.133 361 L HN 0.749 nan 8.230 nan 0.000 0.483 362 G N 0.000 108.822 108.800 0.037 0.000 5.446 362 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 362 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 362 G CA 0.000 45.117 45.100 0.028 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925