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 3ojn_1_D 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 LDGNVQEIIE 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 0.000 176.587 176.600 -0.022 0.000 1.382 4 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 4 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 5 I N 4.281 124.843 120.570 -0.012 0.000 2.322 5 I HA 0.318 4.485 4.170 -0.006 0.000 0.292 5 I C -1.934 174.178 176.117 -0.008 0.000 1.060 5 I CA -2.097 59.189 61.300 -0.024 0.000 1.309 5 I CB 0.398 38.383 38.000 -0.024 0.000 1.415 5 I HN 0.021 nan 8.210 nan 0.000 0.492 6 P HA 0.079 nan 4.420 nan 0.000 0.274 6 P C -0.801 176.466 177.300 -0.054 0.000 1.231 6 P CA -0.634 62.442 63.100 -0.041 0.000 0.790 6 P CB 0.857 32.523 31.700 -0.057 0.000 0.951 7 K N 2.774 123.149 120.400 -0.041 0.000 2.312 7 K HA 0.284 4.600 4.320 -0.006 0.000 0.287 7 K C -2.133 174.400 176.600 -0.113 0.000 1.062 7 K CA -1.614 54.644 56.287 -0.047 0.000 0.934 7 K CB -0.280 32.219 32.500 -0.002 0.000 1.027 7 K HN 0.296 nan 8.250 nan 0.000 0.478 8 P HA -0.034 nan 4.420 nan 0.000 0.272 8 P C 0.614 177.840 177.300 -0.123 0.000 1.223 8 P CA -0.513 62.422 63.100 -0.275 0.000 0.784 8 P CB 0.886 32.205 31.700 -0.635 0.000 0.923 9 V N 1.017 120.877 119.914 -0.090 0.000 2.427 9 V HA -0.158 3.959 4.120 -0.006 0.000 0.248 9 V C 1.241 177.326 176.094 -0.014 0.000 1.051 9 V CA 1.780 64.056 62.300 -0.040 0.000 1.048 9 V CB -1.215 30.586 31.823 -0.036 0.000 0.666 9 V HN 0.692 nan 8.190 nan 0.000 0.456 10 A N 2.205 125.011 122.820 -0.023 0.000 2.540 10 A HA 0.314 4.630 4.320 -0.006 0.000 0.239 10 A C -1.922 175.745 177.584 0.138 0.000 1.061 10 A CA -0.716 51.345 52.037 0.040 0.000 0.758 10 A CB -0.512 18.512 19.000 0.040 0.000 0.991 10 A HN 0.330 nan 8.150 nan 0.000 0.502 11 P HA 0.306 nan 4.420 nan 0.000 0.271 11 P C -0.127 177.203 177.300 0.050 0.000 1.216 11 P CA 0.081 63.227 63.100 0.076 0.000 0.776 11 P CB 0.813 32.519 31.700 0.010 0.000 0.881 12 A N 5.522 128.273 122.820 -0.116 0.000 2.445 12 A HA 0.417 4.734 4.320 -0.006 0.000 0.242 12 A C -1.890 175.473 177.584 -0.369 0.000 1.075 12 A CA -1.193 50.506 52.037 -0.563 0.000 0.777 12 A CB -1.161 17.475 19.000 -0.607 0.000 1.013 12 A HN 0.452 nan 8.150 nan 0.000 0.493 13 P HA 0.068 nan 4.420 nan 0.000 0.271 13 P C -0.827 176.325 177.300 -0.246 0.000 1.218 13 P CA -0.181 62.750 63.100 -0.282 0.000 0.780 13 P CB 0.547 32.043 31.700 -0.340 0.000 0.901 14 D N 2.657 122.960 120.400 -0.161 0.000 2.359 14 D HA 0.156 4.792 4.640 -0.006 0.000 0.250 14 D C -0.117 176.112 176.300 -0.118 0.000 1.264 14 D CA -0.117 53.798 54.000 -0.142 0.000 0.911 14 D CB -0.576 40.167 40.800 -0.095 0.000 1.056 14 D HN 0.203 nan 8.370 nan 0.000 0.499 15 I N 4.962 125.425 120.570 -0.178 0.000 2.371 15 I HA 0.047 4.213 4.170 -0.006 0.000 0.290 15 I C 1.598 177.627 176.117 -0.147 0.000 1.028 15 I CA -0.591 60.623 61.300 -0.143 0.000 1.345 15 I CB 1.551 39.391 38.000 -0.267 0.000 1.407 15 I HN 0.307 nan 8.210 nan 0.000 0.501 16 L N 6.139 127.326 121.223 -0.061 0.000 2.084 16 L HA 0.130 4.467 4.340 -0.006 0.000 0.202 16 L C 0.684 177.532 176.870 -0.037 0.000 1.074 16 L CA 0.834 55.650 54.840 -0.041 0.000 0.757 16 L CB -0.131 41.923 42.059 -0.010 0.000 0.918 16 L HN 0.699 nan 8.230 nan 0.000 0.444 17 R N -1.591 118.911 120.500 0.003 0.000 2.765 17 R HA 0.279 4.616 4.340 -0.006 0.000 0.277 17 R C -0.827 175.530 176.300 0.096 0.000 1.028 17 R CA -0.867 55.251 56.100 0.029 0.000 0.860 17 R CB 0.194 30.481 30.300 -0.022 0.000 1.270 17 R HN 0.052 nan 8.270 nan 0.000 0.484 18 C N 0.079 119.376 119.300 -0.004 0.000 2.657 18 C HA 0.704 5.161 4.460 -0.006 0.000 0.420 18 C C 1.290 176.105 174.990 -0.292 0.000 1.323 18 C CA 0.349 59.139 59.018 -0.380 0.000 1.894 18 C CB 0.200 27.363 27.740 -0.961 0.000 2.681 18 C HN 0.948 nan 8.230 nan 0.000 0.613 19 A N 2.512 125.202 122.820 -0.215 0.000 1.964 19 A HA 0.600 4.917 4.320 -0.006 0.000 0.198 19 A C 0.253 177.917 177.584 0.134 0.000 1.599 19 A CA 0.648 52.692 52.037 0.011 0.000 0.968 19 A CB 0.059 19.221 19.000 0.271 0.000 1.029 19 A HN 1.670 nan 8.150 nan 0.000 0.508 20 Y N -3.122 117.219 120.300 0.067 0.000 2.677 20 Y HA 0.733 5.280 4.550 -0.005 0.000 0.334 20 Y C -0.832 175.130 175.900 0.103 0.000 1.196 20 Y CA -1.175 56.987 58.100 0.104 0.000 1.059 20 Y CB 0.588 39.146 38.460 0.163 0.000 1.315 20 Y HN 0.418 nan 8.280 nan 0.000 0.455 21 A N 1.664 124.600 122.820 0.193 0.000 2.350 21 A HA 0.625 4.942 4.320 -0.006 0.000 0.324 21 A C -1.283 176.357 177.584 0.093 0.000 1.118 21 A CA -0.798 51.199 52.037 -0.066 0.000 0.783 21 A CB 1.597 20.527 19.000 -0.116 0.000 1.236 21 A HN 0.788 nan 8.150 nan 0.000 0.457 22 E N 2.373 122.555 120.200 -0.030 0.000 2.092 22 E HA 0.527 4.874 4.350 -0.006 0.000 0.271 22 E C -1.452 175.060 176.600 -0.146 0.000 0.919 22 E CA -0.289 56.081 56.400 -0.049 0.000 0.760 22 E CB 0.634 30.332 29.700 -0.002 0.000 1.106 22 E HN 0.625 nan 8.360 nan 0.000 0.408 23 L N 4.504 125.620 121.223 -0.178 0.000 2.307 23 L HA 0.426 4.763 4.340 -0.006 0.000 0.284 23 L C -0.346 176.455 176.870 -0.117 0.000 1.023 23 L CA -1.150 53.554 54.840 -0.227 0.000 0.810 23 L CB 1.763 43.618 42.059 -0.340 0.000 1.231 23 L HN 0.332 nan 8.230 nan 0.000 0.423 24 V N 3.930 123.816 119.914 -0.046 0.000 2.498 24 V HA 0.342 4.458 4.120 -0.006 0.000 0.279 24 V C 0.176 176.342 176.094 0.121 0.000 1.048 24 V CA -0.480 61.830 62.300 0.017 0.000 0.967 24 V CB 1.576 33.407 31.823 0.013 0.000 0.988 24 V HN 0.558 nan 8.190 nan 0.000 0.473 25 V N 1.666 121.624 119.914 0.075 0.000 2.823 25 V HA 0.620 4.736 4.120 -0.006 0.000 0.312 25 V C 0.663 176.777 176.094 0.034 0.000 1.072 25 V CA 0.169 62.521 62.300 0.087 0.000 0.937 25 V CB 1.686 33.571 31.823 0.103 0.000 1.013 25 V HN 0.848 nan 8.190 nan 0.000 0.430 26 T N -1.880 112.681 114.554 0.012 0.000 3.009 26 T HA 0.125 4.472 4.350 -0.006 0.000 0.258 26 T C 0.446 175.147 174.700 0.000 0.000 1.063 26 T CA 1.199 63.297 62.100 -0.003 0.000 1.139 26 T CB -0.069 68.785 68.868 -0.022 0.000 0.890 26 T HN 0.827 nan 8.240 nan 0.000 0.471 27 D N 0.346 120.749 120.400 0.006 0.000 2.440 27 D HA 0.256 4.893 4.640 -0.006 0.000 0.252 27 D C 0.542 176.858 176.300 0.025 0.000 1.180 27 D CA -0.586 53.419 54.000 0.009 0.000 0.894 27 D CB 1.730 42.531 40.800 0.000 0.000 1.111 27 D HN 0.017 nan 8.370 nan 0.000 0.544 28 L N 4.396 125.634 121.223 0.024 0.000 2.093 28 L HA 0.010 4.347 4.340 -0.006 0.000 0.208 28 L C 2.173 179.070 176.870 0.045 0.000 1.085 28 L CA 2.117 56.977 54.840 0.034 0.000 0.755 28 L CB -0.377 41.694 42.059 0.020 0.000 0.904 28 L HN 0.530 nan 8.230 nan 0.000 0.435 29 A N -0.917 121.923 122.820 0.033 0.000 1.898 29 A HA -0.201 4.115 4.320 -0.006 0.000 0.216 29 A C 2.322 179.933 177.584 0.046 0.000 1.181 29 A CA 1.711 53.768 52.037 0.033 0.000 0.620 29 A CB -0.407 18.605 19.000 0.020 0.000 0.819 29 A HN 0.444 nan 8.150 nan 0.000 0.442 30 K N -0.050 120.374 120.400 0.041 0.000 2.097 30 K HA -0.048 4.269 4.320 -0.006 0.000 0.205 30 K C 2.299 178.949 176.600 0.084 0.000 1.050 30 K CA 1.384 57.697 56.287 0.044 0.000 0.938 30 K CB -0.163 32.345 32.500 0.015 0.000 0.718 30 K HN 0.422 nan 8.250 nan 0.000 0.442 31 S N 0.955 116.721 115.700 0.110 0.000 2.382 31 S HA -0.133 4.334 4.470 -0.006 0.000 0.228 31 S C 1.886 176.668 174.600 0.304 0.000 1.027 31 S CA 0.968 59.304 58.200 0.226 0.000 0.991 31 S CB -0.144 63.203 63.200 0.244 0.000 0.823 31 S HN 0.295 nan 8.310 nan 0.000 0.469 32 R N 1.844 122.453 120.500 0.182 0.000 2.081 32 R HA -0.102 4.235 4.340 -0.006 0.000 0.235 32 R C 2.301 178.672 176.300 0.118 0.000 1.131 32 R CA 1.408 57.596 56.100 0.146 0.000 0.960 32 R CB -0.471 29.874 30.300 0.075 0.000 0.856 32 R HN 0.464 nan 8.270 nan 0.000 0.436 33 N N -0.175 118.580 118.700 0.093 0.000 2.094 33 N HA -0.239 4.497 4.740 -0.006 0.000 0.191 33 N C 1.757 177.296 175.510 0.049 0.000 1.023 33 N CA 1.549 54.633 53.050 0.057 0.000 0.857 33 N CB -0.162 38.357 38.487 0.054 0.000 1.013 33 N HN 0.190 nan 8.380 nan 0.000 0.426 34 F N 0.687 120.588 119.950 -0.082 0.000 2.084 34 F HA -0.117 4.406 4.527 -0.006 0.000 0.296 34 F C 1.778 177.428 175.800 -0.249 0.000 1.111 34 F CA 1.382 59.255 58.000 -0.212 0.000 1.224 34 F CB -0.608 38.185 39.000 -0.345 0.000 0.991 34 F HN 0.025 nan 8.300 nan 0.000 0.471 35 Y N -0.857 119.462 120.300 0.032 0.000 2.337 35 Y HA -0.063 4.484 4.550 -0.006 0.000 0.293 35 Y C 2.242 178.029 175.900 -0.188 0.000 1.123 35 Y CA 1.306 59.342 58.100 -0.106 0.000 1.201 35 Y CB -0.631 37.842 38.460 0.020 0.000 1.011 35 Y HN -0.084 nan 8.280 nan 0.000 0.545 36 V N -0.708 119.210 119.914 0.007 0.000 2.490 36 V HA -0.121 3.996 4.120 -0.006 0.000 0.238 36 V C 1.584 177.607 176.094 -0.118 0.000 1.056 36 V CA 1.559 63.818 62.300 -0.068 0.000 1.075 36 V CB -0.345 31.462 31.823 -0.026 0.000 0.746 36 V HN 0.215 nan 8.190 nan 0.000 0.479 37 D N 0.309 120.654 120.400 -0.091 0.000 2.162 37 D HA -0.071 4.566 4.640 -0.006 0.000 0.203 37 D C 2.102 178.314 176.300 -0.146 0.000 0.967 37 D CA 1.138 55.079 54.000 -0.098 0.000 0.840 37 D CB 0.024 40.790 40.800 -0.056 0.000 0.972 37 D HN 0.304 nan 8.370 nan 0.000 0.482 38 V N 0.948 120.735 119.914 -0.212 0.000 2.300 38 V HA -0.078 4.039 4.120 -0.006 0.000 0.241 38 V C 2.479 178.373 176.094 -0.334 0.000 1.034 38 V CA 0.928 63.058 62.300 -0.283 0.000 1.021 38 V CB -0.280 31.309 31.823 -0.390 0.000 0.662 38 V HN 0.118 nan 8.190 nan 0.000 0.458 39 L N 0.218 121.182 121.223 -0.431 0.000 2.446 39 L HA 0.299 4.635 4.340 -0.006 0.000 0.219 39 L C 1.734 178.416 176.870 -0.313 0.000 1.116 39 L CA 0.931 55.534 54.840 -0.395 0.000 0.844 39 L CB -0.403 41.372 42.059 -0.473 0.000 0.970 39 L HN 0.624 nan 8.230 nan 0.000 0.457 40 G N 0.849 109.478 108.800 -0.286 0.000 2.147 40 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.244 40 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.244 40 G C 0.234 174.871 174.900 -0.438 0.000 1.005 40 G CA -0.154 44.757 45.100 -0.315 0.000 0.713 40 G HN 0.198 nan 8.290 nan 0.000 0.515 41 L N 0.730 121.748 121.223 -0.343 0.000 2.473 41 L HA 0.353 4.690 4.340 -0.006 0.000 0.268 41 L C 0.964 177.612 176.870 -0.369 0.000 1.215 41 L CA -0.564 54.082 54.840 -0.323 0.000 0.823 41 L CB 0.385 42.323 42.059 -0.202 0.000 1.099 41 L HN 0.203 nan 8.230 nan 0.000 0.483 42 H N 0.900 119.966 119.070 -0.006 0.000 2.467 42 H HA 0.259 4.811 4.556 -0.006 0.000 0.326 42 H C -0.679 174.654 175.328 0.007 0.000 1.094 42 H CA -0.687 55.369 56.048 0.014 0.000 1.253 42 H CB 1.779 31.565 29.762 0.040 0.000 1.439 42 H HN 0.186 nan 8.280 nan 0.000 0.479 43 V N 3.193 123.169 119.914 0.102 0.000 2.455 43 V HA -0.032 4.085 4.120 -0.006 0.000 0.273 43 V C 1.041 177.170 176.094 0.058 0.000 1.045 43 V CA 0.208 62.548 62.300 0.066 0.000 0.976 43 V CB 1.165 33.012 31.823 0.040 0.000 0.993 43 V HN 0.837 nan 8.190 nan 0.000 0.475 44 S N 3.250 118.970 115.700 0.033 0.000 2.456 44 S HA 0.164 4.631 4.470 -0.006 0.000 0.224 44 S C -0.107 174.545 174.600 0.087 0.000 1.035 44 S CA 0.542 58.706 58.200 -0.061 0.000 0.940 44 S CB 0.099 63.067 63.200 -0.387 0.000 0.799 44 S HN 0.740 nan 8.310 nan 0.000 0.508 45 Y N 1.043 121.355 120.300 0.020 0.000 2.521 45 Y HA 0.419 4.966 4.550 -0.006 0.000 0.328 45 Y C -1.802 174.193 175.900 0.160 0.000 1.151 45 Y CA -0.957 57.177 58.100 0.056 0.000 1.054 45 Y CB 0.949 39.374 38.460 -0.057 0.000 1.338 45 Y HN 0.175 nan 8.280 nan 0.000 0.453 46 E N 3.239 123.229 120.200 -0.349 0.000 2.392 46 E HA 0.607 4.953 4.350 -0.006 0.000 0.279 46 E C -2.065 174.343 176.600 -0.319 0.000 0.964 46 E CA -0.910 55.406 56.400 -0.139 0.000 0.777 46 E CB 3.095 32.767 29.700 -0.047 0.000 1.249 46 E HN 0.497 nan 8.360 nan 0.000 0.449 47 D N -0.148 120.216 120.400 -0.059 0.000 2.895 47 D HA 0.037 4.673 4.640 -0.006 0.000 0.320 47 D C 0.514 176.824 176.300 0.016 0.000 1.249 47 D CA -0.368 53.613 54.000 -0.032 0.000 0.997 47 D CB -0.069 40.764 40.800 0.054 0.000 1.430 47 D HN 0.597 nan 8.370 nan 0.000 0.558 48 E N -0.638 119.576 120.200 0.023 0.000 2.409 48 E HA -0.093 4.254 4.350 -0.006 0.000 0.198 48 E C 0.279 176.897 176.600 0.029 0.000 1.024 48 E CA 0.765 57.177 56.400 0.021 0.000 0.861 48 E CB -0.299 29.412 29.700 0.017 0.000 0.788 48 E HN 0.260 nan 8.360 nan 0.000 0.521 49 N N -0.103 118.626 118.700 0.049 0.000 2.397 49 N HA 0.101 4.837 4.740 -0.006 0.000 0.190 49 N C -0.130 175.398 175.510 0.030 0.000 1.099 49 N CA 0.343 53.419 53.050 0.042 0.000 0.876 49 N CB 0.833 39.355 38.487 0.057 0.000 1.143 49 N HN 0.173 nan 8.380 nan 0.000 0.468 50 Q N 0.011 119.844 119.800 0.056 0.000 2.418 50 Q HA 0.548 4.884 4.340 -0.006 0.000 0.282 50 Q C -1.279 174.738 176.000 0.029 0.000 1.044 50 Q CA -0.456 55.340 55.803 -0.011 0.000 0.813 50 Q CB 3.022 31.738 28.738 -0.038 0.000 1.428 50 Q HN -0.007 nan 8.270 nan 0.000 0.402 51 I N 1.546 122.059 120.570 -0.094 0.000 2.466 51 I HA 0.384 4.550 4.170 -0.006 0.000 0.289 51 I C -1.373 174.656 176.117 -0.146 0.000 1.026 51 I CA -0.749 60.540 61.300 -0.018 0.000 1.078 51 I CB 1.280 39.268 38.000 -0.020 0.000 1.249 51 I HN 0.524 nan 8.210 nan 0.000 0.429 52 Y N 6.480 126.771 120.300 -0.015 0.000 2.331 52 Y HA 0.640 5.186 4.550 -0.005 0.000 0.338 52 Y C -0.298 175.573 175.900 -0.048 0.000 0.976 52 Y CA -0.620 57.435 58.100 -0.075 0.000 1.137 52 Y CB 1.394 39.845 38.460 -0.014 0.000 1.172 52 Y HN 0.285 nan 8.280 nan 0.000 0.478 53 L N 4.968 126.232 121.223 0.067 0.000 2.370 53 L HA 0.729 5.065 4.340 -0.006 0.000 0.266 53 L C -0.577 176.358 176.870 0.108 0.000 1.002 53 L CA -1.085 53.788 54.840 0.055 0.000 0.818 53 L CB 2.484 44.530 42.059 -0.022 0.000 1.325 53 L HN 0.639 nan 8.230 nan 0.000 0.418 54 R N 0.228 120.792 120.500 0.107 0.000 2.837 54 R HA 0.748 5.084 4.340 -0.006 0.000 0.271 54 R C -0.724 175.686 176.300 0.183 0.000 0.993 54 R CA -0.703 55.478 56.100 0.134 0.000 0.931 54 R CB 1.834 32.174 30.300 0.067 0.000 1.206 54 R HN 0.629 nan 8.270 nan 0.000 0.474 55 S N 0.620 116.444 115.700 0.206 0.000 2.655 55 S HA 0.149 4.616 4.470 -0.006 0.000 0.265 55 S C 0.655 175.424 174.600 0.282 0.000 1.240 55 S CA -0.748 57.601 58.200 0.249 0.000 0.986 55 S CB 0.411 63.779 63.200 0.279 0.000 0.985 55 S HN 0.597 nan 8.310 nan 0.000 0.562 56 F N 1.241 121.275 119.950 0.139 0.000 2.161 56 F HA -0.005 4.519 4.527 -0.005 0.000 0.300 56 F C 2.085 177.918 175.800 0.055 0.000 1.089 56 F CA 1.727 59.767 58.000 0.067 0.000 1.282 56 F CB -0.292 38.783 39.000 0.124 0.000 1.010 56 F HN 0.749 nan 8.300 nan 0.000 0.485 57 E N -0.510 119.771 120.200 0.135 0.000 2.476 57 E HA 0.001 4.347 4.350 -0.006 0.000 0.196 57 E C 0.115 176.737 176.600 0.037 0.000 1.029 57 E CA -0.167 56.267 56.400 0.056 0.000 0.896 57 E CB 0.150 29.938 29.700 0.146 0.000 1.012 57 E HN 0.184 nan 8.360 nan 0.000 0.475 58 E N 0.450 120.669 120.200 0.033 0.000 2.331 58 E HA 0.041 4.388 4.350 -0.006 0.000 0.272 58 E C 0.029 176.627 176.600 -0.003 0.000 1.036 58 E CA -0.187 56.207 56.400 -0.010 0.000 0.864 58 E CB 0.443 30.126 29.700 -0.029 0.000 1.035 58 E HN 0.135 nan 8.360 nan 0.000 0.408 59 F N 3.932 123.805 119.950 -0.128 0.000 2.752 59 F HA 0.330 4.854 4.527 -0.006 0.000 0.310 59 F C 0.601 176.281 175.800 -0.200 0.000 1.097 59 F CA -0.644 57.250 58.000 -0.178 0.000 1.238 59 F CB -0.500 38.349 39.000 -0.252 0.000 1.061 59 F HN 0.375 nan 8.300 nan 0.000 0.591 60 I N -0.510 119.513 120.570 -0.912 0.000 3.269 60 I HA 0.101 4.268 4.170 -0.006 0.000 0.287 60 I C 2.054 178.031 176.117 -0.233 0.000 1.152 60 I CA -0.321 60.655 61.300 -0.540 0.000 1.263 60 I CB 0.245 37.934 38.000 -0.517 0.000 1.439 60 I HN 0.153 nan 8.210 nan 0.000 0.637 61 H N 1.693 120.596 119.070 -0.278 0.000 2.387 61 H HA -0.079 4.473 4.556 -0.005 0.000 0.299 61 H C -0.167 175.117 175.328 -0.075 0.000 1.090 61 H CA 1.799 57.750 56.048 -0.162 0.000 1.332 61 H CB 0.201 29.868 29.762 -0.159 0.000 1.386 61 H HN 0.811 nan 8.280 nan 0.000 0.516 62 H N -2.838 116.192 119.070 -0.067 0.000 3.037 62 H HA 0.155 4.708 4.556 -0.006 0.000 0.336 62 H C -0.750 174.587 175.328 0.015 0.000 1.323 62 H CA -0.626 55.391 56.048 -0.053 0.000 1.159 62 H CB 0.521 30.291 29.762 0.014 0.000 1.882 62 H HN 0.042 nan 8.280 nan 0.000 0.535 63 N N -0.285 118.554 118.700 0.233 0.000 2.227 63 N HA 0.194 4.930 4.740 -0.006 0.000 0.196 63 N C -0.677 175.051 175.510 0.363 0.000 1.142 63 N CA 0.017 53.237 53.050 0.283 0.000 0.887 63 N CB 1.046 39.714 38.487 0.302 0.000 1.022 63 N HN 0.231 nan 8.380 nan 0.000 0.500 64 L N 0.918 122.315 121.223 0.292 0.000 2.543 64 L HA 0.458 4.795 4.340 -0.006 0.000 0.265 64 L C -1.776 175.033 176.870 -0.101 0.000 0.945 64 L CA -0.751 54.167 54.840 0.130 0.000 0.869 64 L CB 1.990 44.101 42.059 0.087 0.000 1.294 64 L HN -0.297 nan 8.230 nan 0.000 0.405 65 V N 5.843 125.628 119.914 -0.215 0.000 2.409 65 V HA 0.488 4.605 4.120 -0.006 0.000 0.291 65 V C -0.241 175.641 176.094 -0.353 0.000 1.020 65 V CA -0.552 61.445 62.300 -0.505 0.000 0.848 65 V CB 1.621 33.033 31.823 -0.684 0.000 0.990 65 V HN 0.562 nan 8.190 nan 0.000 0.430 66 L N 4.517 125.531 121.223 -0.348 0.000 2.257 66 L HA 0.551 4.888 4.340 -0.006 0.000 0.290 66 L C 0.138 176.891 176.870 -0.195 0.000 1.044 66 L CA -0.022 54.683 54.840 -0.225 0.000 0.810 66 L CB 1.311 43.271 42.059 -0.165 0.000 1.193 66 L HN 0.569 nan 8.230 nan 0.000 0.425 67 T N 2.873 117.345 114.554 -0.137 0.000 2.786 67 T HA 0.197 4.544 4.350 -0.006 0.000 0.283 67 T C -0.090 174.586 174.700 -0.040 0.000 0.992 67 T CA -0.643 61.399 62.100 -0.097 0.000 0.954 67 T CB 1.527 70.339 68.868 -0.094 0.000 0.934 67 T HN 0.408 nan 8.240 nan 0.000 0.440 68 K N 2.374 122.761 120.400 -0.022 0.000 2.451 68 K HA 0.459 4.776 4.320 -0.006 0.000 0.280 68 K C 0.267 176.866 176.600 -0.002 0.000 1.020 68 K CA 0.004 56.289 56.287 -0.003 0.000 1.008 68 K CB 0.063 32.565 32.500 0.003 0.000 0.917 68 K HN 0.845 nan 8.250 nan 0.000 0.478 69 G N 3.438 112.239 108.800 0.001 0.000 2.608 69 G HA2 0.279 4.235 3.960 -0.006 0.000 0.291 69 G HA3 0.279 4.235 3.960 -0.006 0.000 0.291 69 G C -2.481 172.418 174.900 -0.002 0.000 1.425 69 G CA -0.950 44.150 45.100 -0.001 0.000 0.787 69 G HN 0.437 nan 8.290 nan 0.000 0.484 70 P HA 0.093 nan 4.420 nan 0.000 0.222 70 P C 0.274 177.565 177.300 -0.014 0.000 1.153 70 P CA 0.615 63.709 63.100 -0.010 0.000 0.798 70 P CB 0.516 32.210 31.700 -0.010 0.000 0.796 71 V N 0.489 120.395 119.914 -0.012 0.000 2.482 71 V HA 0.533 4.650 4.120 -0.006 0.000 0.295 71 V C 0.114 176.207 176.094 -0.002 0.000 1.026 71 V CA -1.433 60.857 62.300 -0.017 0.000 0.856 71 V CB 1.259 33.070 31.823 -0.021 0.000 1.001 71 V HN 0.079 nan 8.190 nan 0.000 0.424 72 A N 4.035 126.849 122.820 -0.009 0.000 2.488 72 A HA 0.828 5.145 4.320 -0.006 0.000 0.249 72 A C 0.442 178.084 177.584 0.096 0.000 1.083 72 A CA 0.742 52.801 52.037 0.038 0.000 0.768 72 A CB 0.294 19.236 19.000 -0.097 0.000 1.017 72 A HN 1.921 nan 8.150 nan 0.000 0.496 73 A N 1.641 124.594 122.820 0.223 0.000 2.549 73 A HA 0.519 4.836 4.320 -0.006 0.000 0.291 73 A C -1.070 176.527 177.584 0.023 0.000 1.034 73 A CA -0.629 51.492 52.037 0.140 0.000 0.655 73 A CB 0.192 19.206 19.000 0.023 0.000 1.299 73 A HN 1.926 nan 8.150 nan 0.000 0.427 74 L N 0.919 122.113 121.223 -0.050 0.000 2.360 74 L HA 0.505 4.841 4.340 -0.006 0.000 0.276 74 L C 1.062 177.867 176.870 -0.108 0.000 1.121 74 L CA 0.654 55.416 54.840 -0.130 0.000 0.845 74 L CB 0.530 42.522 42.059 -0.112 0.000 1.143 74 L HN 0.859 nan 8.230 nan 0.000 0.452 75 K N 3.770 124.094 120.400 -0.126 0.000 2.276 75 K HA 0.484 4.801 4.320 -0.006 0.000 0.198 75 K C -0.246 176.266 176.600 -0.147 0.000 1.052 75 K CA 0.598 56.816 56.287 -0.114 0.000 0.984 75 K CB 0.428 32.873 32.500 -0.092 0.000 0.836 75 K HN 0.752 nan 8.250 nan 0.000 0.490 76 A N 0.907 123.613 122.820 -0.189 0.000 2.513 76 A HA 0.454 4.771 4.320 -0.006 0.000 0.296 76 A C -1.402 175.930 177.584 -0.420 0.000 1.052 76 A CA -0.711 51.171 52.037 -0.257 0.000 0.714 76 A CB 1.082 19.932 19.000 -0.251 0.000 1.279 76 A HN 0.137 nan 8.150 nan 0.000 0.397 77 M N 2.186 121.477 119.600 -0.515 0.000 2.113 77 M HA 0.545 5.021 4.480 -0.006 0.000 0.352 77 M C 0.209 175.965 176.300 -0.905 0.000 1.170 77 M CA -0.038 54.670 55.300 -0.987 0.000 1.053 77 M CB 1.528 33.458 32.600 -1.117 0.000 1.601 77 M HN 0.909 nan 8.290 nan 0.000 0.459 78 A N 4.347 126.593 122.820 -0.956 0.000 2.330 78 A HA 0.859 5.176 4.320 -0.006 0.000 0.327 78 A C -1.356 175.823 177.584 -0.674 0.000 1.155 78 A CA -0.478 51.104 52.037 -0.759 0.000 0.803 78 A CB 0.608 18.948 19.000 -1.100 0.000 1.208 78 A HN 0.727 nan 8.150 nan 0.000 0.477 79 F N 0.940 120.725 119.950 -0.274 0.000 2.495 79 F HA 0.568 5.092 4.527 -0.006 0.000 0.327 79 F C 0.708 176.324 175.800 -0.307 0.000 1.103 79 F CA -0.458 57.422 58.000 -0.200 0.000 0.949 79 F CB 1.873 40.760 39.000 -0.189 0.000 1.142 79 F HN 0.636 nan 8.300 nan 0.000 0.457 80 R N 2.400 122.740 120.500 -0.266 0.000 2.357 80 R HA 0.642 4.979 4.340 -0.006 0.000 0.296 80 R C -0.814 175.370 176.300 -0.193 0.000 1.052 80 R CA -0.560 55.147 56.100 -0.655 0.000 0.988 80 R CB 1.044 30.986 30.300 -0.596 0.000 1.025 80 R HN 0.645 nan 8.270 nan 0.000 0.469 81 V N 1.738 121.581 119.914 -0.117 0.000 2.966 81 V HA 0.416 4.533 4.120 -0.006 0.000 0.317 81 V C 1.145 177.336 176.094 0.161 0.000 1.070 81 V CA -0.719 61.612 62.300 0.052 0.000 1.008 81 V CB 1.766 33.648 31.823 0.097 0.000 1.070 81 V HN 0.922 nan 8.190 nan 0.000 0.457 82 R N 0.584 121.149 120.500 0.107 0.000 2.115 82 R HA 0.083 4.420 4.340 -0.006 0.000 0.226 82 R C 0.772 177.119 176.300 0.078 0.000 1.100 82 R CA 1.448 57.628 56.100 0.134 0.000 0.980 82 R CB 0.003 30.323 30.300 0.033 0.000 0.875 82 R HN 1.049 nan 8.270 nan 0.000 0.445 83 T N -4.689 109.798 114.554 -0.112 0.000 2.864 83 T HA 0.370 4.716 4.350 -0.006 0.000 0.299 83 T C -2.449 171.996 174.700 -0.425 0.000 1.166 83 T CA -1.956 59.834 62.100 -0.516 0.000 1.007 83 T CB 2.204 70.895 68.868 -0.296 0.000 1.219 83 T HN -0.261 nan 8.240 nan 0.000 0.506 84 P HA -0.044 nan 4.420 nan 0.000 0.216 84 P C 1.090 178.359 177.300 -0.051 0.000 1.150 84 P CA 1.107 64.113 63.100 -0.156 0.000 0.837 84 P CB 0.050 31.664 31.700 -0.143 0.000 0.786 85 E N -0.566 119.579 120.200 -0.093 0.000 2.204 85 E HA -0.164 4.182 4.350 -0.006 0.000 0.195 85 E C 1.654 178.239 176.600 -0.026 0.000 0.990 85 E CA 0.961 57.334 56.400 -0.046 0.000 0.821 85 E CB -0.906 28.758 29.700 -0.060 0.000 0.750 85 E HN 0.327 nan 8.360 nan 0.000 0.477 86 D N -0.373 120.006 120.400 -0.034 0.000 2.219 86 D HA -0.090 4.546 4.640 -0.006 0.000 0.205 86 D C 1.772 178.078 176.300 0.010 0.000 0.970 86 D CA 0.633 54.617 54.000 -0.026 0.000 0.851 86 D CB 0.222 41.004 40.800 -0.030 0.000 0.943 86 D HN 0.092 nan 8.370 nan 0.000 0.488 87 V N 1.597 121.556 119.914 0.075 0.000 2.295 87 V HA -0.215 3.901 4.120 -0.006 0.000 0.246 87 V C 1.986 178.140 176.094 0.100 0.000 1.049 87 V CA 1.566 63.946 62.300 0.133 0.000 1.024 87 V CB -0.407 31.536 31.823 0.200 0.000 0.648 87 V HN 0.028 nan 8.190 nan 0.000 0.447 88 D N 0.296 120.739 120.400 0.071 0.000 2.123 88 D HA -0.168 4.468 4.640 -0.006 0.000 0.196 88 D C 2.250 178.580 176.300 0.050 0.000 0.992 88 D CA 1.355 55.392 54.000 0.061 0.000 0.833 88 D CB -0.217 40.607 40.800 0.040 0.000 0.954 88 D HN 0.449 nan 8.370 nan 0.000 0.455 89 K N 0.602 121.013 120.400 0.019 0.000 2.057 89 K HA -0.042 4.275 4.320 -0.006 0.000 0.207 89 K C 2.168 178.776 176.600 0.014 0.000 1.049 89 K CA 1.152 57.442 56.287 0.005 0.000 0.931 89 K CB -0.113 32.361 32.500 -0.044 0.000 0.714 89 K HN 0.027 nan 8.250 nan 0.000 0.440 90 A N 1.540 124.335 122.820 -0.040 0.000 1.908 90 A HA -0.273 4.044 4.320 -0.006 0.000 0.218 90 A C 2.112 179.810 177.584 0.189 0.000 1.181 90 A CA 1.910 53.913 52.037 -0.057 0.000 0.627 90 A CB -0.508 18.331 19.000 -0.268 0.000 0.818 90 A HN 0.439 nan 8.150 nan 0.000 0.445 91 E N -0.252 120.045 120.200 0.162 0.000 2.051 91 E HA -0.103 4.244 4.350 -0.006 0.000 0.192 91 E C 2.109 178.814 176.600 0.175 0.000 0.991 91 E CA 1.119 57.632 56.400 0.190 0.000 0.799 91 E CB -0.288 29.502 29.700 0.148 0.000 0.748 91 E HN 0.528 nan 8.360 nan 0.000 0.449 92 A N -0.001 122.897 122.820 0.130 0.000 1.933 92 A HA -0.185 4.132 4.320 -0.006 0.000 0.218 92 A C 2.028 179.675 177.584 0.105 0.000 1.175 92 A CA 1.384 53.480 52.037 0.098 0.000 0.628 92 A CB -0.875 18.167 19.000 0.069 0.000 0.814 92 A HN 0.562 nan 8.150 nan 0.000 0.444 93 Y N -1.145 119.146 120.300 -0.016 0.000 2.114 93 Y HA -0.246 4.301 4.550 -0.006 0.000 0.284 93 Y C 2.177 178.003 175.900 -0.125 0.000 1.143 93 Y CA 2.188 60.222 58.100 -0.109 0.000 1.135 93 Y CB -0.395 37.943 38.460 -0.205 0.000 0.980 93 Y HN 0.377 nan 8.280 nan 0.000 0.499 94 Y N 0.123 120.538 120.300 0.193 0.000 2.373 94 Y HA -0.186 4.360 4.550 -0.006 0.000 0.293 94 Y C 2.480 178.406 175.900 0.044 0.000 1.129 94 Y CA 1.461 59.639 58.100 0.129 0.000 1.226 94 Y CB -0.363 38.212 38.460 0.192 0.000 1.000 94 Y HN 0.235 nan 8.280 nan 0.000 0.549 95 Q N -0.102 119.795 119.800 0.162 0.000 2.119 95 Q HA -0.223 4.114 4.340 -0.006 0.000 0.201 95 Q C 2.096 178.105 176.000 0.016 0.000 0.972 95 Q CA 1.529 57.384 55.803 0.087 0.000 0.847 95 Q CB -0.077 28.707 28.738 0.078 0.000 0.903 95 Q HN 0.541 nan 8.270 nan 0.000 0.433 96 E N 0.635 120.811 120.200 -0.040 0.000 2.208 96 E HA -0.133 4.213 4.350 -0.006 0.000 0.193 96 E C 1.593 178.118 176.600 -0.126 0.000 0.988 96 E CA 0.378 56.721 56.400 -0.095 0.000 0.828 96 E CB 0.106 29.721 29.700 -0.142 0.000 0.763 96 E HN 0.329 nan 8.360 nan 0.000 0.478 97 L N -0.275 120.857 121.223 -0.152 0.000 2.551 97 L HA 0.078 4.415 4.340 -0.006 0.000 0.228 97 L C 1.363 178.203 176.870 -0.050 0.000 1.153 97 L CA 0.542 55.304 54.840 -0.129 0.000 0.851 97 L CB -0.105 41.864 42.059 -0.150 0.000 0.959 97 L HN 0.398 nan 8.230 nan 0.000 0.451 98 G N -0.487 108.304 108.800 -0.015 0.000 2.160 98 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.244 98 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.244 98 G C 0.122 175.036 174.900 0.023 0.000 1.022 98 G CA -0.014 45.086 45.100 0.001 0.000 0.741 98 G HN 0.332 nan 8.290 nan 0.000 0.508 99 C N -0.086 119.256 119.300 0.071 0.000 2.405 99 C HA 0.658 5.115 4.460 -0.006 0.000 0.365 99 C C 1.304 176.340 174.990 0.076 0.000 1.233 99 C CA -0.900 58.170 59.018 0.086 0.000 2.230 99 C CB 1.026 28.879 27.740 0.189 0.000 2.443 99 C HN 0.670 nan 8.230 nan 0.000 0.556 100 R N 1.534 122.058 120.500 0.041 0.000 2.489 100 R HA 0.358 4.695 4.340 -0.006 0.000 0.287 100 R C 0.166 176.497 176.300 0.052 0.000 1.053 100 R CA 0.610 56.733 56.100 0.038 0.000 1.036 100 R CB 0.432 30.741 30.300 0.014 0.000 0.966 100 R HN 0.984 nan 8.270 nan 0.000 0.432 101 T N 0.327 114.925 114.554 0.074 0.000 2.906 101 T HA 0.407 4.754 4.350 -0.006 0.000 0.295 101 T C -0.876 173.894 174.700 0.117 0.000 1.061 101 T CA -0.963 61.195 62.100 0.097 0.000 1.000 101 T CB 1.993 70.941 68.868 0.133 0.000 1.103 101 T HN 0.655 nan 8.240 nan 0.000 0.486 102 E N 0.671 120.970 120.200 0.165 0.000 2.278 102 E HA 0.515 4.862 4.350 -0.006 0.000 0.272 102 E C -1.301 175.504 176.600 0.342 0.000 0.890 102 E CA -0.809 55.734 56.400 0.239 0.000 0.770 102 E CB 1.806 31.683 29.700 0.297 0.000 1.212 102 E HN 0.631 nan 8.360 nan 0.000 0.415 103 R N 3.314 123.955 120.500 0.234 0.000 2.387 103 R HA 0.444 4.780 4.340 -0.006 0.000 0.314 103 R C -1.156 175.182 176.300 0.064 0.000 0.958 103 R CA -0.398 55.823 56.100 0.201 0.000 0.846 103 R CB 1.013 31.401 30.300 0.145 0.000 1.147 103 R HN 0.440 nan 8.270 nan 0.000 0.447 104 R N 3.954 124.433 120.500 -0.035 0.000 2.451 104 R HA 0.221 4.558 4.340 -0.006 0.000 0.307 104 R C 0.071 176.317 176.300 -0.090 0.000 0.965 104 R CA -0.978 54.993 56.100 -0.214 0.000 0.865 104 R CB 1.603 31.506 30.300 -0.661 0.000 1.174 104 R HN 0.417 nan 8.270 nan 0.000 0.455 105 K N 0.708 121.079 120.400 -0.048 0.000 2.280 105 K HA -0.077 4.240 4.320 -0.006 0.000 0.202 105 K C 0.392 176.983 176.600 -0.015 0.000 1.047 105 K CA 1.305 57.590 56.287 -0.004 0.000 0.942 105 K CB 0.227 32.728 32.500 0.001 0.000 0.739 105 K HN 0.470 nan 8.250 nan 0.000 0.457 106 D N -0.429 119.932 120.400 -0.065 0.000 2.462 106 D HA 0.213 4.849 4.640 -0.006 0.000 0.221 106 D C 0.180 176.422 176.300 -0.097 0.000 1.173 106 D CA 0.422 54.381 54.000 -0.069 0.000 0.831 106 D CB 0.518 41.272 40.800 -0.076 0.000 1.001 106 D HN 0.190 nan 8.370 nan 0.000 0.499 107 G N 0.314 109.047 108.800 -0.111 0.000 2.730 107 G HA2 -0.265 3.692 3.960 -0.006 0.000 0.686 107 G HA3 -0.265 3.692 3.960 -0.006 0.000 0.686 107 G C 0.009 174.791 174.900 -0.198 0.000 1.343 107 G CA -0.807 44.246 45.100 -0.078 0.000 0.826 107 G HN 0.136 nan 8.290 nan 0.000 0.582 108 F N 0.115 120.083 119.950 0.029 0.000 2.582 108 F HA 0.382 4.905 4.527 -0.005 0.000 0.290 108 F C 1.728 177.541 175.800 0.021 0.000 1.115 108 F CA 1.101 59.121 58.000 0.033 0.000 1.445 108 F CB 0.599 39.634 39.000 0.060 0.000 1.126 108 F HN 0.736 nan 8.300 nan 0.000 0.574 109 V N -2.401 117.626 119.914 0.188 0.000 3.001 109 V HA 0.477 4.594 4.120 -0.006 0.000 0.314 109 V C -0.383 175.709 176.094 -0.003 0.000 1.099 109 V CA -1.784 60.591 62.300 0.125 0.000 0.989 109 V CB 1.567 33.456 31.823 0.110 0.000 1.040 109 V HN -0.102 nan 8.190 nan 0.000 0.434 110 K N 1.386 121.724 120.400 -0.103 0.000 2.485 110 K HA 0.454 4.770 4.320 -0.006 0.000 0.277 110 K C 1.226 177.472 176.600 -0.591 0.000 0.990 110 K CA 1.080 57.075 56.287 -0.487 0.000 0.994 110 K CB 0.429 32.377 32.500 -0.919 0.000 0.906 110 K HN 1.645 nan 8.250 nan 0.000 0.488 111 G N 1.658 110.058 108.800 -0.667 0.000 2.179 111 G HA2 -0.217 3.740 3.960 -0.006 0.000 0.260 111 G HA3 -0.217 3.740 3.960 -0.006 0.000 0.260 111 G C 0.034 174.709 174.900 -0.376 0.000 0.977 111 G CA -0.186 44.463 45.100 -0.752 0.000 0.641 111 G HN 0.425 nan 8.290 nan 0.000 0.533 112 I N 1.038 121.440 120.570 -0.280 0.000 2.441 112 I HA 0.610 4.777 4.170 -0.006 0.000 0.295 112 I C 1.252 177.307 176.117 -0.104 0.000 0.994 112 I CA 0.067 61.219 61.300 -0.247 0.000 1.144 112 I CB 1.089 38.903 38.000 -0.310 0.000 1.314 112 I HN 0.110 nan 8.210 nan 0.000 0.445 113 G N 3.507 112.301 108.800 -0.010 0.000 3.022 113 G HA2 0.056 4.012 3.960 -0.006 0.000 0.157 113 G HA3 0.056 4.012 3.960 -0.006 0.000 0.157 113 G C -0.467 174.497 174.900 0.106 0.000 1.468 113 G CA -0.134 44.991 45.100 0.042 0.000 1.058 113 G HN 0.561 nan 8.290 nan 0.000 0.581 114 D N 0.826 121.311 120.400 0.141 0.000 2.570 114 D HA 0.383 5.020 4.640 -0.006 0.000 0.243 114 D C 0.098 176.557 176.300 0.264 0.000 1.171 114 D CA 0.898 54.998 54.000 0.166 0.000 0.879 114 D CB 0.154 41.053 40.800 0.166 0.000 1.143 114 D HN 0.555 nan 8.370 nan 0.000 0.511 115 A N 3.615 126.597 122.820 0.270 0.000 2.515 115 A HA 0.615 4.932 4.320 -0.006 0.000 0.298 115 A C -1.634 176.219 177.584 0.449 0.000 1.059 115 A CA -0.850 51.433 52.037 0.410 0.000 0.698 115 A CB 1.461 20.747 19.000 0.477 0.000 1.289 115 A HN 0.535 nan 8.150 nan 0.000 0.404 116 L N 1.429 122.922 121.223 0.449 0.000 2.333 116 L HA 0.700 5.037 4.340 -0.006 0.000 0.280 116 L C -0.185 176.869 176.870 0.306 0.000 1.004 116 L CA -0.115 54.967 54.840 0.404 0.000 0.820 116 L CB 1.326 43.603 42.059 0.363 0.000 1.247 116 L HN 0.765 nan 8.230 nan 0.000 0.416 117 R N 3.753 124.351 120.500 0.165 0.000 2.532 117 R HA 0.834 5.170 4.340 -0.006 0.000 0.295 117 R C -1.211 175.085 176.300 -0.007 0.000 0.968 117 R CA -0.762 55.287 56.100 -0.085 0.000 0.916 117 R CB 2.124 32.114 30.300 -0.518 0.000 1.124 117 R HN 0.583 nan 8.270 nan 0.000 0.463 118 V N -1.248 118.636 119.914 -0.049 0.000 2.925 118 V HA 0.467 4.584 4.120 -0.006 0.000 0.311 118 V C -0.737 175.300 176.094 -0.096 0.000 1.104 118 V CA -1.032 61.218 62.300 -0.084 0.000 0.954 118 V CB 2.227 33.884 31.823 -0.276 0.000 1.022 118 V HN 0.729 nan 8.190 nan 0.000 0.427 119 E N 3.424 123.580 120.200 -0.073 0.000 2.044 119 E HA 0.291 4.637 4.350 -0.006 0.000 0.282 119 E C -0.736 175.817 176.600 -0.077 0.000 1.031 119 E CA -0.457 55.895 56.400 -0.080 0.000 0.824 119 E CB 0.903 30.564 29.700 -0.066 0.000 1.076 119 E HN 0.934 nan 8.360 nan 0.000 0.395 120 D N 3.348 123.680 120.400 -0.114 0.000 2.398 120 D HA 0.066 4.702 4.640 -0.006 0.000 0.247 120 D C -1.782 174.438 176.300 -0.134 0.000 1.227 120 D CA -2.007 51.943 54.000 -0.082 0.000 0.980 120 D CB 0.582 41.282 40.800 -0.166 0.000 1.106 120 D HN 0.040 nan 8.370 nan 0.000 0.493 121 P HA 0.028 nan 4.420 nan 0.000 0.225 121 P C 0.930 178.089 177.300 -0.235 0.000 1.148 121 P CA 0.942 63.868 63.100 -0.289 0.000 0.779 121 P CB 0.086 31.495 31.700 -0.484 0.000 0.780 122 L N -2.705 118.400 121.223 -0.197 0.000 2.607 122 L HA 0.335 4.671 4.340 -0.006 0.000 0.228 122 L C 1.417 178.242 176.870 -0.076 0.000 1.123 122 L CA 0.547 55.369 54.840 -0.030 0.000 0.890 122 L CB -0.734 41.428 42.059 0.173 0.000 1.103 122 L HN 0.106 nan 8.230 nan 0.000 0.468 123 G N -0.058 108.652 108.800 -0.150 0.000 2.157 123 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.239 123 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.239 123 G C 0.031 174.706 174.900 -0.375 0.000 0.982 123 G CA -0.411 44.527 45.100 -0.271 0.000 0.650 123 G HN 0.185 nan 8.290 nan 0.000 0.527 124 F N 1.724 121.557 119.950 -0.195 0.000 2.379 124 F HA 0.543 5.067 4.527 -0.006 0.000 0.332 124 F C -1.657 174.040 175.800 -0.172 0.000 1.096 124 F CA -2.315 55.579 58.000 -0.177 0.000 1.105 124 F CB 1.684 40.572 39.000 -0.187 0.000 1.189 124 F HN -0.148 nan 8.300 nan 0.000 0.515 125 P HA 0.110 nan 4.420 nan 0.000 0.283 125 P C -1.367 175.999 177.300 0.111 0.000 1.412 125 P CA -0.109 62.994 63.100 0.005 0.000 0.912 125 P CB 0.057 31.712 31.700 -0.074 0.000 1.132 126 Y N 1.318 121.543 120.300 -0.124 0.000 2.310 126 Y HA 0.385 4.931 4.550 -0.006 0.000 0.326 126 Y C 1.064 176.774 175.900 -0.317 0.000 1.151 126 Y CA -1.336 56.639 58.100 -0.208 0.000 1.195 126 Y CB 1.258 39.639 38.460 -0.132 0.000 1.210 126 Y HN 0.389 nan 8.280 nan 0.000 0.483 127 E N 2.658 122.665 120.200 -0.322 0.000 2.195 127 E HA 0.530 4.876 4.350 -0.006 0.000 0.271 127 E C -1.922 174.432 176.600 -0.411 0.000 0.923 127 E CA -0.546 55.709 56.400 -0.241 0.000 0.790 127 E CB 0.997 30.610 29.700 -0.146 0.000 1.155 127 E HN 0.386 nan 8.360 nan 0.000 0.402 128 F N 4.481 124.578 119.950 0.246 0.000 2.493 128 F HA 0.502 5.026 4.527 -0.006 0.000 0.329 128 F C -0.513 175.487 175.800 0.334 0.000 1.126 128 F CA -0.746 57.400 58.000 0.243 0.000 0.937 128 F CB 1.165 40.279 39.000 0.190 0.000 1.146 128 F HN 0.377 nan 8.300 nan 0.000 0.442 129 F N 1.368 121.513 119.950 0.325 0.000 2.668 129 F HA 0.605 5.129 4.527 -0.006 0.000 0.309 129 F C -0.944 175.027 175.800 0.285 0.000 1.117 129 F CA -1.241 56.927 58.000 0.280 0.000 0.951 129 F CB 1.180 40.319 39.000 0.230 0.000 1.323 129 F HN 0.380 nan 8.300 nan 0.000 0.451 130 F N 0.822 120.884 119.950 0.186 0.000 2.536 130 F HA 0.456 4.979 4.527 -0.006 0.000 0.278 130 F C 0.615 176.612 175.800 0.328 0.000 0.945 130 F CA 0.411 58.470 58.000 0.099 0.000 1.244 130 F CB 0.062 39.115 39.000 0.088 0.000 1.118 130 F HN 0.536 nan 8.300 nan 0.000 0.725 131 E N 1.667 122.088 120.200 0.369 0.000 2.417 131 E HA 0.252 4.599 4.350 -0.006 0.000 0.261 131 E C -0.534 176.160 176.600 0.156 0.000 1.000 131 E CA 0.435 56.959 56.400 0.206 0.000 0.919 131 E CB 0.658 30.511 29.700 0.255 0.000 0.955 131 E HN 0.144 nan 8.360 nan 0.000 0.455 132 T N 1.829 116.414 114.554 0.051 0.000 2.932 132 T HA 0.170 4.517 4.350 -0.006 0.000 0.318 132 T C -0.859 173.878 174.700 0.061 0.000 1.265 132 T CA -0.779 61.329 62.100 0.012 0.000 1.036 132 T CB 1.377 70.261 68.868 0.027 0.000 1.209 132 T HN 0.280 nan 8.240 nan 0.000 0.484 133 T N 4.540 119.093 114.554 -0.002 0.000 2.769 133 T HA 0.237 4.584 4.350 -0.006 0.000 0.293 133 T C 0.220 175.056 174.700 0.225 0.000 0.931 133 T CA 0.081 62.215 62.100 0.057 0.000 1.139 133 T CB -0.367 68.473 68.868 -0.045 0.000 0.881 133 T HN 0.507 nan 8.240 nan 0.000 0.532 134 H N 1.180 120.293 119.070 0.072 0.000 2.629 134 H HA 0.437 4.989 4.556 -0.005 0.000 0.357 134 H C 0.588 175.980 175.328 0.106 0.000 1.121 134 H CA -0.848 55.278 56.048 0.130 0.000 1.406 134 H CB 0.914 30.782 29.762 0.177 0.000 1.456 134 H HN 0.450 nan 8.280 nan 0.000 0.579 135 V N -0.278 119.753 119.914 0.195 0.000 3.155 135 V HA 0.277 4.393 4.120 -0.006 0.000 0.313 135 V C -0.018 176.127 176.094 0.085 0.000 1.162 135 V CA -1.269 61.097 62.300 0.110 0.000 1.048 135 V CB 1.880 33.727 31.823 0.041 0.000 1.092 135 V HN 0.821 nan 8.190 nan 0.000 0.447 136 E N 1.340 121.565 120.200 0.042 0.000 2.415 136 E HA 0.086 4.432 4.350 -0.006 0.000 0.260 136 E C 0.072 176.666 176.600 -0.009 0.000 1.016 136 E CA -0.245 56.165 56.400 0.017 0.000 0.924 136 E CB 0.476 30.170 29.700 -0.009 0.000 0.961 136 E HN 0.627 nan 8.360 nan 0.000 0.459 137 R N 5.107 125.617 120.500 0.016 0.000 2.296 137 R HA 0.070 4.407 4.340 -0.006 0.000 0.323 137 R C 0.495 176.766 176.300 -0.049 0.000 1.067 137 R CA -0.137 55.969 56.100 0.010 0.000 0.946 137 R CB 0.313 30.634 30.300 0.035 0.000 0.991 137 R HN 0.676 nan 8.270 nan 0.000 0.448 138 L N 5.345 126.419 121.223 -0.249 0.000 2.645 138 L HA 0.021 4.357 4.340 -0.006 0.000 0.234 138 L C 1.741 177.986 176.870 -1.042 0.000 1.165 138 L CA -0.256 54.254 54.840 -0.550 0.000 0.944 138 L CB -0.524 41.141 42.059 -0.657 0.000 1.149 138 L HN 0.728 nan 8.230 nan 0.000 0.446 139 H N -0.317 118.295 119.070 -0.763 0.000 2.489 139 H HA -0.099 4.454 4.556 -0.006 0.000 0.293 139 H C 1.391 176.376 175.328 -0.572 0.000 1.066 139 H CA 1.061 56.694 56.048 -0.692 0.000 1.305 139 H CB -0.094 29.537 29.762 -0.219 0.000 1.386 139 H HN 0.437 nan 8.280 nan 0.000 0.551 140 M N 0.702 119.744 119.600 -0.930 0.000 2.405 140 M HA 0.206 4.683 4.480 -0.006 0.000 0.292 140 M C 0.136 176.160 176.300 -0.461 0.000 1.111 140 M CA -0.167 54.719 55.300 -0.690 0.000 0.979 140 M CB 0.856 33.164 32.600 -0.487 0.000 1.426 140 M HN -0.106 nan 8.290 nan 0.000 0.509 141 R N 0.606 120.851 120.500 -0.425 0.000 4.164 141 R HA 0.094 4.431 4.340 -0.006 0.000 0.195 141 R C -0.089 176.327 176.300 0.192 0.000 1.712 141 R CA 0.101 56.150 56.100 -0.085 0.000 1.457 141 R CB -0.909 29.327 30.300 -0.106 0.000 1.387 141 R HN 0.385 nan 8.270 nan 0.000 0.785 142 Y N 0.530 120.976 120.300 0.244 0.000 2.571 142 Y HA -0.155 4.392 4.550 -0.006 0.000 0.294 142 Y C 1.965 177.973 175.900 0.180 0.000 1.141 142 Y CA 0.901 59.128 58.100 0.212 0.000 1.308 142 Y CB 0.019 38.507 38.460 0.047 0.000 1.002 142 Y HN 0.392 nan 8.280 nan 0.000 0.551 143 D N -0.062 120.499 120.400 0.269 0.000 2.264 143 D HA -0.146 4.491 4.640 -0.006 0.000 0.208 143 D C 1.450 177.865 176.300 0.191 0.000 0.966 143 D CA 1.102 55.215 54.000 0.188 0.000 0.864 143 D CB -0.374 40.503 40.800 0.129 0.000 0.933 143 D HN 0.391 nan 8.370 nan 0.000 0.499 144 L N -1.270 120.103 121.223 0.250 0.000 2.556 144 L HA 0.143 4.480 4.340 -0.006 0.000 0.226 144 L C 0.558 177.583 176.870 0.257 0.000 1.089 144 L CA -0.519 54.480 54.840 0.265 0.000 0.864 144 L CB -0.245 42.009 42.059 0.325 0.000 1.067 144 L HN -0.100 nan 8.230 nan 0.000 0.477 145 Y N 2.042 122.395 120.300 0.088 0.000 2.632 145 Y HA -0.004 4.543 4.550 -0.006 0.000 0.329 145 Y C 0.933 176.791 175.900 -0.071 0.000 1.174 145 Y CA -0.011 57.992 58.100 -0.161 0.000 1.469 145 Y CB 0.632 39.009 38.460 -0.139 0.000 1.242 145 Y HN -0.077 nan 8.280 nan 0.000 0.540 146 S N 4.229 119.664 115.700 -0.441 0.000 2.632 146 S HA 0.485 4.951 4.470 -0.006 0.000 0.271 146 S C 1.124 175.494 174.600 -0.383 0.000 1.260 146 S CA -0.287 57.721 58.200 -0.320 0.000 1.010 146 S CB 1.121 64.140 63.200 -0.303 0.000 0.965 146 S HN 0.961 nan 8.310 nan 0.000 0.534 147 A N 2.929 125.657 122.820 -0.153 0.000 2.070 147 A HA 0.156 4.472 4.320 -0.006 0.000 0.220 147 A C 1.545 179.069 177.584 -0.101 0.000 1.159 147 A CA 1.376 53.377 52.037 -0.060 0.000 0.656 147 A CB -0.879 18.125 19.000 0.007 0.000 0.800 147 A HN 1.089 nan 8.150 nan 0.000 0.453 148 G N -0.654 108.031 108.800 -0.192 0.000 3.805 148 G HA2 0.376 4.333 3.960 -0.006 0.000 0.290 148 G HA3 0.376 4.333 3.960 -0.006 0.000 0.290 148 G C -0.076 174.655 174.900 -0.281 0.000 1.077 148 G CA -0.121 44.867 45.100 -0.186 0.000 0.852 148 G HN 0.352 nan 8.290 nan 0.000 0.531 149 E N 1.085 120.997 120.200 -0.481 0.000 2.558 149 E HA 0.080 4.427 4.350 -0.006 0.000 0.255 149 E C 0.293 176.705 176.600 -0.314 0.000 0.968 149 E CA 0.104 56.170 56.400 -0.557 0.000 0.939 149 E CB 0.190 29.185 29.700 -1.175 0.000 0.921 149 E HN 0.200 nan 8.360 nan 0.000 0.477 150 L N 5.835 126.934 121.223 -0.206 0.000 2.278 150 L HA 0.123 4.459 4.340 -0.006 0.000 0.287 150 L C 1.261 178.152 176.870 0.035 0.000 1.072 150 L CA -0.527 54.263 54.840 -0.084 0.000 0.819 150 L CB 0.733 42.688 42.059 -0.173 0.000 1.176 150 L HN 0.611 nan 8.230 nan 0.000 0.435 151 V N 0.906 120.852 119.914 0.053 0.000 3.085 151 V HA 0.276 4.393 4.120 -0.006 0.000 0.245 151 V C 0.824 177.024 176.094 0.176 0.000 1.114 151 V CA 0.184 62.552 62.300 0.112 0.000 1.108 151 V CB -0.082 31.665 31.823 -0.127 0.000 0.798 151 V HN 0.814 nan 8.190 nan 0.000 0.471 152 R N -0.078 120.532 120.500 0.183 0.000 2.707 152 R HA 0.607 4.944 4.340 -0.006 0.000 0.272 152 R C -1.709 174.689 176.300 0.163 0.000 1.011 152 R CA -0.936 55.260 56.100 0.160 0.000 0.893 152 R CB 2.295 32.652 30.300 0.095 0.000 1.233 152 R HN 0.232 nan 8.270 nan 0.000 0.464 153 L N 1.453 122.683 121.223 0.011 0.000 2.360 153 L HA 0.122 4.459 4.340 -0.006 0.000 0.276 153 L C 0.278 176.949 176.870 -0.331 0.000 1.121 153 L CA 0.842 55.459 54.840 -0.371 0.000 0.845 153 L CB 0.850 42.670 42.059 -0.398 0.000 1.143 153 L HN 0.745 nan 8.230 nan 0.000 0.452 154 D N 2.017 122.155 120.400 -0.436 0.000 2.490 154 D HA 0.094 4.730 4.640 -0.006 0.000 0.244 154 D C -0.268 175.757 176.300 -0.459 0.000 0.979 154 D CA 0.995 54.789 54.000 -0.342 0.000 0.924 154 D CB 0.324 40.978 40.800 -0.243 0.000 1.075 154 D HN 0.766 nan 8.370 nan 0.000 0.488 155 H N -3.119 115.540 119.070 -0.685 0.000 2.950 155 H HA 0.262 4.815 4.556 -0.005 0.000 0.307 155 H C -1.482 173.435 175.328 -0.685 0.000 1.403 155 H CA -0.864 54.720 56.048 -0.772 0.000 1.145 155 H CB -0.133 29.101 29.762 -0.880 0.000 1.844 155 H HN -0.105 nan 8.280 nan 0.000 0.515 156 F N 0.364 120.227 119.950 -0.144 0.000 2.541 156 F HA 0.464 4.988 4.527 -0.006 0.000 0.331 156 F C 0.521 176.239 175.800 -0.136 0.000 1.057 156 F CA -0.900 56.980 58.000 -0.199 0.000 0.975 156 F CB 1.321 40.178 39.000 -0.239 0.000 1.246 156 F HN 0.515 nan 8.300 nan 0.000 0.484 157 N N 1.049 119.676 118.700 -0.122 0.000 2.371 157 N HA 0.234 4.971 4.740 -0.006 0.000 0.291 157 N C -1.840 173.538 175.510 -0.218 0.000 1.053 157 N CA -0.447 52.427 53.050 -0.293 0.000 0.870 157 N CB 1.807 39.857 38.487 -0.729 0.000 1.503 157 N HN 0.715 nan 8.380 nan 0.000 0.485 158 Q N 1.389 121.053 119.800 -0.227 0.000 2.312 158 Q HA 0.490 4.827 4.340 -0.006 0.000 0.263 158 Q C -0.530 175.432 176.000 -0.063 0.000 0.995 158 Q CA -0.964 54.711 55.803 -0.213 0.000 0.853 158 Q CB 2.686 31.047 28.738 -0.629 0.000 1.300 158 Q HN 0.289 nan 8.270 nan 0.000 0.448 159 V N 1.955 121.945 119.914 0.128 0.000 2.407 159 V HA 0.486 4.602 4.120 -0.006 0.000 0.278 159 V C 0.009 176.220 176.094 0.194 0.000 1.037 159 V CA -0.218 62.151 62.300 0.115 0.000 0.900 159 V CB 1.328 33.213 31.823 0.102 0.000 0.983 159 V HN 0.773 nan 8.190 nan 0.000 0.459 160 T N 6.253 120.869 114.554 0.104 0.000 2.956 160 T HA 0.472 4.819 4.350 -0.006 0.000 0.312 160 T C -2.140 172.581 174.700 0.034 0.000 1.151 160 T CA -1.314 60.849 62.100 0.105 0.000 1.024 160 T CB 2.431 71.386 68.868 0.145 0.000 1.140 160 T HN 0.435 nan 8.240 nan 0.000 0.473 161 P HA 0.091 nan 4.420 nan 0.000 0.219 161 P C 0.011 177.299 177.300 -0.020 0.000 1.150 161 P CA 0.867 63.963 63.100 -0.007 0.000 0.814 161 P CB 0.269 31.960 31.700 -0.015 0.000 0.787 162 D N -0.335 120.055 120.400 -0.016 0.000 2.446 162 D HA 0.136 4.773 4.640 -0.006 0.000 0.251 162 D C 1.115 177.403 176.300 -0.019 0.000 1.137 162 D CA -0.607 53.377 54.000 -0.026 0.000 0.890 162 D CB 1.333 42.119 40.800 -0.022 0.000 1.071 162 D HN -0.309 nan 8.370 nan 0.000 0.528 163 V N 5.027 124.919 119.914 -0.035 0.000 2.307 163 V HA -0.080 4.037 4.120 -0.006 0.000 0.245 163 V C -0.871 175.217 176.094 -0.011 0.000 1.045 163 V CA 1.314 63.596 62.300 -0.030 0.000 1.024 163 V CB -1.103 30.694 31.823 -0.045 0.000 0.651 163 V HN 0.481 nan 8.190 nan 0.000 0.449 164 P HA -0.172 nan 4.420 nan 0.000 0.216 164 P C 1.725 179.037 177.300 0.021 0.000 1.150 164 P CA 1.431 64.536 63.100 0.007 0.000 0.837 164 P CB -0.092 31.608 31.700 -0.000 0.000 0.786 165 R N -0.178 120.332 120.500 0.016 0.000 2.073 165 R HA -0.086 4.250 4.340 -0.006 0.000 0.234 165 R C 2.355 178.697 176.300 0.070 0.000 1.134 165 R CA 2.031 58.148 56.100 0.028 0.000 0.952 165 R CB -1.240 29.063 30.300 0.005 0.000 0.850 165 R HN 0.156 nan 8.270 nan 0.000 0.433 166 G N 0.468 109.309 108.800 0.069 0.000 2.408 166 G HA2 -0.282 3.675 3.960 -0.006 0.000 0.217 166 G HA3 -0.282 3.675 3.960 -0.006 0.000 0.217 166 G C 1.497 176.468 174.900 0.118 0.000 1.150 166 G CA 0.628 45.807 45.100 0.133 0.000 0.776 166 G HN 0.348 nan 8.290 nan 0.000 0.542 167 R N 0.346 120.874 120.500 0.046 0.000 2.073 167 R HA -0.040 4.296 4.340 -0.006 0.000 0.234 167 R C 2.465 178.783 176.300 0.031 0.000 1.134 167 R CA 1.535 57.645 56.100 0.016 0.000 0.952 167 R CB -0.257 30.055 30.300 0.020 0.000 0.850 167 R HN 0.160 nan 8.270 nan 0.000 0.433 168 K N 0.255 120.691 120.400 0.060 0.000 2.032 168 K HA -0.229 4.087 4.320 -0.006 0.000 0.209 168 K C 2.039 178.695 176.600 0.094 0.000 1.048 168 K CA 1.814 58.141 56.287 0.066 0.000 0.927 168 K CB -0.609 31.930 32.500 0.065 0.000 0.712 168 K HN 0.336 nan 8.250 nan 0.000 0.441 169 Y N 1.431 121.739 120.300 0.013 0.000 2.145 169 Y HA -0.172 4.375 4.550 -0.006 0.000 0.286 169 Y C 1.988 177.922 175.900 0.056 0.000 1.145 169 Y CA 1.583 59.701 58.100 0.030 0.000 1.148 169 Y CB -0.530 37.940 38.460 0.017 0.000 0.981 169 Y HN 0.003 nan 8.280 nan 0.000 0.507 170 L N 0.149 121.140 121.223 -0.387 0.000 2.141 170 L HA -0.145 4.192 4.340 -0.006 0.000 0.209 170 L C 2.414 179.231 176.870 -0.087 0.000 1.094 170 L CA 1.506 56.090 54.840 -0.426 0.000 0.763 170 L CB -0.504 41.282 42.059 -0.455 0.000 0.908 170 L HN 0.279 nan 8.230 nan 0.000 0.437 171 E N 0.026 120.205 120.200 -0.035 0.000 2.077 171 E HA -0.216 4.131 4.350 -0.006 0.000 0.193 171 E C 1.641 178.242 176.600 0.002 0.000 0.989 171 E CA 1.176 57.584 56.400 0.013 0.000 0.800 171 E CB 0.004 29.716 29.700 0.020 0.000 0.746 171 E HN 0.432 nan 8.360 nan 0.000 0.452 172 D N 0.531 120.937 120.400 0.010 0.000 2.178 172 D HA -0.132 4.505 4.640 -0.006 0.000 0.201 172 D C 1.633 177.939 176.300 0.010 0.000 0.980 172 D CA 0.591 54.619 54.000 0.047 0.000 0.842 172 D CB -0.035 40.836 40.800 0.118 0.000 0.948 172 D HN 0.073 nan 8.370 nan 0.000 0.472 173 L N -0.541 120.644 121.223 -0.065 0.000 2.610 173 L HA 0.177 4.514 4.340 -0.006 0.000 0.232 173 L C 1.495 178.260 176.870 -0.175 0.000 1.149 173 L CA 1.078 55.806 54.840 -0.186 0.000 0.872 173 L CB -0.181 41.797 42.059 -0.136 0.000 0.992 173 L HN 0.214 nan 8.230 nan 0.000 0.447 174 G N -2.265 106.464 108.800 -0.119 0.000 2.195 174 G HA2 -0.283 3.674 3.960 -0.006 0.000 0.224 174 G HA3 -0.283 3.674 3.960 -0.006 0.000 0.224 174 G C 0.357 175.107 174.900 -0.251 0.000 0.990 174 G CA -0.074 44.907 45.100 -0.198 0.000 0.639 174 G HN 0.218 nan 8.290 nan 0.000 0.514 175 F N 0.969 120.787 119.950 -0.220 0.000 2.518 175 F HA 0.629 5.153 4.527 -0.006 0.000 0.359 175 F C 1.210 176.894 175.800 -0.193 0.000 1.118 175 F CA 0.029 57.893 58.000 -0.227 0.000 1.287 175 F CB 0.652 39.541 39.000 -0.185 0.000 1.132 175 F HN -0.029 nan 8.300 nan 0.000 0.587 176 R N 1.383 121.827 120.500 -0.093 0.000 2.445 176 R HA 0.506 4.843 4.340 -0.006 0.000 0.308 176 R C -1.322 175.049 176.300 0.119 0.000 0.961 176 R CA -0.676 55.410 56.100 -0.022 0.000 0.862 176 R CB 1.599 31.856 30.300 -0.073 0.000 1.144 176 R HN 0.410 nan 8.270 nan 0.000 0.447 177 V N 3.295 123.284 119.914 0.125 0.000 2.572 177 V HA 0.046 4.163 4.120 -0.006 0.000 0.291 177 V C 1.213 177.419 176.094 0.186 0.000 1.039 177 V CA 0.669 63.066 62.300 0.161 0.000 1.055 177 V CB 1.178 33.078 31.823 0.129 0.000 0.969 177 V HN 1.086 nan 8.190 nan 0.000 0.482 178 T N 1.170 115.852 114.554 0.214 0.000 3.071 178 T HA 0.306 4.653 4.350 -0.006 0.000 0.239 178 T C 0.369 175.166 174.700 0.163 0.000 0.997 178 T CA -0.108 62.101 62.100 0.182 0.000 1.134 178 T CB 0.447 69.402 68.868 0.145 0.000 0.928 178 T HN 0.624 nan 8.240 nan 0.000 0.453 179 E N 1.294 121.599 120.200 0.175 0.000 2.408 179 E HA 0.552 4.898 4.350 -0.006 0.000 0.275 179 E C -1.732 175.059 176.600 0.319 0.000 0.935 179 E CA -0.827 55.663 56.400 0.150 0.000 0.775 179 E CB 2.288 31.921 29.700 -0.111 0.000 1.277 179 E HN 0.530 nan 8.360 nan 0.000 0.455 180 D N 0.005 120.602 120.400 0.328 0.000 2.643 180 D HA 0.460 5.097 4.640 -0.006 0.000 0.283 180 D C -0.963 175.584 176.300 0.412 0.000 1.242 180 D CA -0.595 53.666 54.000 0.435 0.000 0.863 180 D CB 0.759 41.737 40.800 0.298 0.000 1.382 180 D HN 0.336 nan 8.370 nan 0.000 0.444 181 I N 0.143 120.960 120.570 0.411 0.000 2.466 181 I HA 0.363 4.530 4.170 -0.006 0.000 0.289 181 I C -0.425 175.905 176.117 0.356 0.000 1.026 181 I CA -0.453 61.061 61.300 0.356 0.000 1.078 181 I CB 1.757 39.945 38.000 0.313 0.000 1.249 181 I HN 0.219 nan 8.210 nan 0.000 0.429 182 Q N 3.722 123.715 119.800 0.322 0.000 2.553 182 Q HA 0.410 4.747 4.340 -0.006 0.000 0.293 182 Q C -1.673 174.517 176.000 0.317 0.000 1.038 182 Q CA -1.025 54.973 55.803 0.325 0.000 0.777 182 Q CB 2.955 31.817 28.738 0.207 0.000 1.487 182 Q HN 0.673 nan 8.270 nan 0.000 0.426 183 D N -1.365 119.237 120.400 0.337 0.000 2.506 183 D HA 0.186 4.823 4.640 -0.006 0.000 0.254 183 D C -0.190 176.244 176.300 0.223 0.000 1.089 183 D CA -0.486 53.685 54.000 0.285 0.000 1.050 183 D CB 0.586 41.590 40.800 0.339 0.000 1.221 183 D HN 0.275 nan 8.370 nan 0.000 0.589 184 D N -0.848 119.688 120.400 0.226 0.000 2.347 184 D HA -0.035 4.602 4.640 -0.006 0.000 0.215 184 D C 0.193 176.577 176.300 0.139 0.000 0.976 184 D CA 0.669 54.773 54.000 0.173 0.000 0.884 184 D CB 0.181 41.086 40.800 0.176 0.000 0.915 184 D HN 0.518 nan 8.370 nan 0.000 0.526 185 E N -0.501 119.788 120.200 0.148 0.000 2.585 185 E HA 0.320 4.666 4.350 -0.006 0.000 0.206 185 E C 0.723 177.373 176.600 0.084 0.000 1.007 185 E CA -0.241 56.225 56.400 0.110 0.000 1.028 185 E CB 0.725 30.495 29.700 0.117 0.000 1.087 185 E HN 0.145 nan 8.360 nan 0.000 0.455 186 G N 1.439 110.289 108.800 0.083 0.000 2.159 186 G HA2 -0.256 3.701 3.960 -0.006 0.000 0.256 186 G HA3 -0.256 3.701 3.960 -0.006 0.000 0.256 186 G C 0.437 175.343 174.900 0.011 0.000 0.977 186 G CA 0.364 45.494 45.100 0.051 0.000 0.652 186 G HN 0.266 nan 8.290 nan 0.000 0.531 187 T N 1.780 116.329 114.554 -0.008 0.000 2.817 187 T HA 0.544 4.891 4.350 -0.006 0.000 0.293 187 T C 0.351 174.920 174.700 -0.218 0.000 0.964 187 T CA 0.509 62.503 62.100 -0.177 0.000 1.085 187 T CB 1.495 70.171 68.868 -0.320 0.000 0.921 187 T HN 0.198 nan 8.240 nan 0.000 0.502 188 T N 3.469 117.872 114.554 -0.251 0.000 2.767 188 T HA 0.326 4.673 4.350 -0.006 0.000 0.284 188 T C 0.093 174.618 174.700 -0.292 0.000 0.973 188 T CA -0.437 61.581 62.100 -0.136 0.000 0.996 188 T CB 0.716 69.567 68.868 -0.028 0.000 0.927 188 T HN 0.566 nan 8.240 nan 0.000 0.456 189 Y N 1.370 121.693 120.300 0.037 0.000 2.524 189 Y HA 0.585 5.133 4.550 -0.004 0.000 0.270 189 Y C 1.195 177.100 175.900 0.008 0.000 1.094 189 Y CA -0.162 57.950 58.100 0.020 0.000 1.276 189 Y CB 0.652 39.122 38.460 0.016 0.000 1.130 189 Y HN 0.763 nan 8.280 nan 0.000 0.536 190 A N -0.281 122.634 122.820 0.158 0.000 2.599 190 A HA 0.835 5.151 4.320 -0.006 0.000 0.294 190 A C -1.677 175.926 177.584 0.031 0.000 1.055 190 A CA -0.180 51.841 52.037 -0.026 0.000 0.683 190 A CB 0.498 19.429 19.000 -0.115 0.000 1.278 190 A HN 0.171 nan 8.150 nan 0.000 0.412 191 A N 0.814 123.516 122.820 -0.196 0.000 2.520 191 A HA 0.773 5.089 4.320 -0.006 0.000 0.298 191 A C -1.527 175.960 177.584 -0.161 0.000 1.051 191 A CA -0.345 51.718 52.037 0.043 0.000 0.690 191 A CB 1.057 20.085 19.000 0.047 0.000 1.281 191 A HN 0.968 nan 8.150 nan 0.000 0.402 192 W N 2.702 123.956 121.300 -0.076 0.000 2.666 192 W HA 0.654 5.311 4.660 -0.005 0.000 0.334 192 W C -0.484 176.029 176.519 -0.009 0.000 1.051 192 W CA -0.575 56.686 57.345 -0.140 0.000 1.224 192 W CB 2.118 31.388 29.460 -0.316 0.000 1.405 192 W HN 0.801 nan 8.180 nan 0.000 0.513 193 M N 2.080 121.829 119.600 0.247 0.000 2.413 193 M HA 0.416 4.893 4.480 -0.006 0.000 0.287 193 M C -1.694 174.847 176.300 0.402 0.000 1.186 193 M CA -0.680 54.781 55.300 0.268 0.000 0.927 193 M CB 2.162 34.853 32.600 0.151 0.000 1.715 193 M HN 0.594 nan 8.290 nan 0.000 0.478 194 H N 0.268 119.501 119.070 0.271 0.000 2.865 194 H HA 0.780 5.332 4.556 -0.005 0.000 0.372 194 H C -0.559 174.778 175.328 0.015 0.000 1.173 194 H CA -0.755 55.404 56.048 0.185 0.000 1.147 194 H CB 1.959 31.764 29.762 0.073 0.000 1.805 194 H HN 0.673 nan 8.280 nan 0.000 0.553 195 R N 0.747 121.139 120.500 -0.180 0.000 2.276 195 R HA 0.043 4.379 4.340 -0.006 0.000 0.195 195 R C 1.238 177.565 176.300 0.044 0.000 0.908 195 R CA 0.963 56.865 56.100 -0.330 0.000 1.083 195 R CB -0.063 29.955 30.300 -0.471 0.000 1.182 195 R HN 0.812 nan 8.270 nan 0.000 0.608 196 K N -0.012 120.481 120.400 0.155 0.000 2.444 196 K HA 0.135 4.452 4.320 -0.006 0.000 0.193 196 K C 0.626 177.297 176.600 0.118 0.000 1.024 196 K CA 0.947 57.300 56.287 0.110 0.000 1.077 196 K CB 0.392 32.925 32.500 0.055 0.000 0.833 196 K HN 0.148 nan 8.250 nan 0.000 0.517 197 G N 1.256 110.136 108.800 0.134 0.000 2.141 197 G HA2 -0.284 3.673 3.960 -0.006 0.000 0.231 197 G HA3 -0.284 3.673 3.960 -0.006 0.000 0.231 197 G C 0.168 174.911 174.900 -0.263 0.000 0.984 197 G CA 0.392 45.368 45.100 -0.206 0.000 0.660 197 G HN 0.639 nan 8.290 nan 0.000 0.525 198 T N -3.609 110.835 114.554 -0.184 0.000 2.889 198 T HA 0.672 5.019 4.350 -0.006 0.000 0.278 198 T C 1.477 176.045 174.700 -0.220 0.000 0.995 198 T CA 0.238 62.250 62.100 -0.148 0.000 0.966 198 T CB 1.726 70.596 68.868 0.003 0.000 1.237 198 T HN 0.511 nan 8.240 nan 0.000 0.591 199 V N 1.384 121.200 119.914 -0.163 0.000 2.392 199 V HA 0.037 4.154 4.120 -0.006 0.000 0.249 199 V C 1.021 177.235 176.094 0.200 0.000 1.059 199 V CA 2.003 64.223 62.300 -0.133 0.000 1.051 199 V CB -1.436 30.273 31.823 -0.189 0.000 0.658 199 V HN 1.096 nan 8.190 nan 0.000 0.455 200 H N -3.232 115.840 119.070 0.004 0.000 3.037 200 H HA 0.385 4.937 4.556 -0.005 0.000 0.336 200 H C -0.538 174.829 175.328 0.064 0.000 1.323 200 H CA -1.072 55.026 56.048 0.084 0.000 1.159 200 H CB 0.957 30.760 29.762 0.068 0.000 1.882 200 H HN -0.056 nan 8.280 nan 0.000 0.535 201 D N 0.024 120.538 120.400 0.190 0.000 2.431 201 D HA 0.061 4.698 4.640 -0.006 0.000 0.227 201 D C 0.072 176.432 176.300 0.100 0.000 1.030 201 D CA 0.808 54.868 54.000 0.100 0.000 0.897 201 D CB 1.470 42.452 40.800 0.304 0.000 1.058 201 D HN 0.476 nan 8.370 nan 0.000 0.500 202 T N -0.534 114.132 114.554 0.187 0.000 2.816 202 T HA 0.648 4.995 4.350 -0.006 0.000 0.299 202 T C -1.918 172.800 174.700 0.031 0.000 1.230 202 T CA -0.531 61.630 62.100 0.102 0.000 1.007 202 T CB 2.087 71.014 68.868 0.100 0.000 1.289 202 T HN -0.007 nan 8.240 nan 0.000 0.508 203 A N 2.031 124.786 122.820 -0.108 0.000 2.572 203 A HA 0.822 5.139 4.320 -0.006 0.000 0.295 203 A C -1.827 175.534 177.584 -0.371 0.000 1.072 203 A CA -0.654 51.167 52.037 -0.359 0.000 0.691 203 A CB 1.270 19.832 19.000 -0.730 0.000 1.291 203 A HN 0.759 nan 8.150 nan 0.000 0.404 204 L N 1.318 122.298 121.223 -0.405 0.000 2.322 204 L HA 0.607 4.944 4.340 -0.006 0.000 0.281 204 L C -0.353 176.317 176.870 -0.333 0.000 1.014 204 L CA -0.430 54.233 54.840 -0.294 0.000 0.815 204 L CB 2.134 44.082 42.059 -0.185 0.000 1.247 204 L HN 0.713 nan 8.230 nan 0.000 0.421 205 T N 1.421 115.830 114.554 -0.241 0.000 2.792 205 T HA 0.389 4.736 4.350 -0.006 0.000 0.280 205 T C 0.374 175.039 174.700 -0.058 0.000 0.990 205 T CA -0.552 61.439 62.100 -0.182 0.000 0.960 205 T CB 1.678 70.394 68.868 -0.253 0.000 0.939 205 T HN 0.736 nan 8.240 nan 0.000 0.439 206 G N 1.527 110.325 108.800 -0.003 0.000 2.343 206 G HA2 0.524 4.481 3.960 -0.006 0.000 0.254 206 G HA3 0.524 4.481 3.960 -0.006 0.000 0.254 206 G C 0.231 175.159 174.900 0.046 0.000 1.277 206 G CA 0.023 45.133 45.100 0.016 0.000 0.909 206 G HN 1.014 nan 8.290 nan 0.000 0.502 207 G N 1.754 110.574 108.800 0.033 0.000 2.349 207 G HA2 0.328 4.285 3.960 -0.006 0.000 0.294 207 G HA3 0.328 4.285 3.960 -0.006 0.000 0.294 207 G C -0.897 174.016 174.900 0.022 0.000 1.380 207 G CA -1.145 43.979 45.100 0.040 0.000 0.811 207 G HN 0.616 nan 8.290 nan 0.000 0.519 208 N N 0.112 118.820 118.700 0.014 0.000 2.454 208 N HA 0.504 5.241 4.740 -0.006 0.000 0.260 208 N C 0.487 175.990 175.510 -0.011 0.000 1.218 208 N CA 1.160 54.207 53.050 -0.005 0.000 0.904 208 N CB 1.423 39.903 38.487 -0.012 0.000 1.065 208 N HN 1.157 nan 8.380 nan 0.000 0.462 209 G N 0.975 109.755 108.800 -0.033 0.000 2.600 209 G HA2 0.443 4.400 3.960 -0.006 0.000 0.293 209 G HA3 0.443 4.400 3.960 -0.006 0.000 0.293 209 G C -3.238 171.577 174.900 -0.141 0.000 1.408 209 G CA -0.846 44.216 45.100 -0.063 0.000 0.782 209 G HN 0.288 nan 8.290 nan 0.000 0.482 210 P HA 0.407 nan 4.420 nan 0.000 0.281 210 P C -0.778 176.317 177.300 -0.342 0.000 1.252 210 P CA -0.046 62.732 63.100 -0.537 0.000 0.778 210 P CB 1.318 32.275 31.700 -1.239 0.000 0.895 211 R N 1.696 122.150 120.500 -0.077 0.000 2.808 211 R HA 0.545 4.881 4.340 -0.006 0.000 0.272 211 R C -0.895 175.534 176.300 0.214 0.000 0.995 211 R CA -1.265 54.841 56.100 0.010 0.000 0.917 211 R CB 1.691 31.985 30.300 -0.011 0.000 1.217 211 R HN 0.327 nan 8.270 nan 0.000 0.471 212 L N 2.745 124.053 121.223 0.141 0.000 2.260 212 L HA 0.213 4.550 4.340 -0.006 0.000 0.289 212 L C 1.132 178.024 176.870 0.038 0.000 1.057 212 L CA 0.213 55.124 54.840 0.117 0.000 0.811 212 L CB 0.551 42.636 42.059 0.043 0.000 1.184 212 L HN 0.636 nan 8.230 nan 0.000 0.429 213 H N 5.058 124.085 119.070 -0.071 0.000 2.307 213 H HA 0.042 4.595 4.556 -0.005 0.000 0.303 213 H C -0.342 175.005 175.328 0.032 0.000 1.073 213 H CA 1.713 57.696 56.048 -0.109 0.000 1.338 213 H CB 0.416 30.048 29.762 -0.217 0.000 1.389 213 H HN 0.795 nan 8.280 nan 0.000 0.503 214 H N -3.080 116.091 119.070 0.169 0.000 2.950 214 H HA 0.355 4.907 4.556 -0.005 0.000 0.307 214 H C -1.612 173.808 175.328 0.152 0.000 1.403 214 H CA -0.758 55.401 56.048 0.185 0.000 1.145 214 H CB 0.776 30.744 29.762 0.344 0.000 1.844 214 H HN -0.068 nan 8.280 nan 0.000 0.515 215 V N 0.593 120.661 119.914 0.257 0.000 2.628 215 V HA 0.704 4.821 4.120 -0.006 0.000 0.306 215 V C 0.151 176.258 176.094 0.021 0.000 1.045 215 V CA -0.369 61.986 62.300 0.093 0.000 0.905 215 V CB 1.247 33.128 31.823 0.097 0.000 0.997 215 V HN 1.016 nan 8.190 nan 0.000 0.436 216 A N 4.101 126.689 122.820 -0.387 0.000 2.342 216 A HA 0.915 5.231 4.320 -0.006 0.000 0.323 216 A C -1.210 176.032 177.584 -0.570 0.000 1.125 216 A CA -0.339 51.429 52.037 -0.449 0.000 0.785 216 A CB 0.762 19.124 19.000 -1.063 0.000 1.221 216 A HN 0.601 nan 8.150 nan 0.000 0.463 217 F N 0.888 120.788 119.950 -0.084 0.000 2.492 217 F HA 0.560 5.084 4.527 -0.006 0.000 0.327 217 F C 0.840 176.666 175.800 0.044 0.000 1.079 217 F CA -0.112 57.871 58.000 -0.028 0.000 0.967 217 F CB 2.494 41.500 39.000 0.011 0.000 1.169 217 F HN 0.499 nan 8.300 nan 0.000 0.472 218 S N 0.074 115.920 115.700 0.243 0.000 2.654 218 S HA 0.659 5.126 4.470 -0.006 0.000 0.283 218 S C -0.132 174.547 174.600 0.132 0.000 1.180 218 S CA -0.828 57.505 58.200 0.222 0.000 1.021 218 S CB 1.553 64.875 63.200 0.204 0.000 1.018 218 S HN 0.691 nan 8.310 nan 0.000 0.532 219 T N -1.695 112.912 114.554 0.089 0.000 2.940 219 T HA 0.483 4.829 4.350 -0.006 0.000 0.288 219 T C 0.557 175.265 174.700 0.013 0.000 1.045 219 T CA -0.659 61.433 62.100 -0.013 0.000 1.018 219 T CB 0.662 69.516 68.868 -0.023 0.000 1.151 219 T HN 0.608 nan 8.240 nan 0.000 0.529 220 H N 0.019 119.145 119.070 0.093 0.000 2.326 220 H HA 0.172 4.725 4.556 -0.006 0.000 0.301 220 H C 0.736 176.065 175.328 0.003 0.000 1.081 220 H CA 1.123 57.226 56.048 0.092 0.000 1.334 220 H CB 0.308 30.165 29.762 0.158 0.000 1.385 220 H HN 0.583 nan 8.280 nan 0.000 0.504 221 E N -0.513 119.690 120.200 0.005 0.000 2.392 221 E HA 0.187 4.534 4.350 -0.006 0.000 0.269 221 E C 0.160 176.580 176.600 -0.300 0.000 0.924 221 E CA -0.658 55.636 56.400 -0.176 0.000 0.784 221 E CB 2.062 31.604 29.700 -0.262 0.000 1.292 221 E HN 0.105 nan 8.360 nan 0.000 0.447 222 K N 0.310 120.520 120.400 -0.318 0.000 2.097 222 K HA -0.181 4.136 4.320 -0.006 0.000 0.206 222 K C 1.894 178.310 176.600 -0.308 0.000 1.049 222 K CA 1.722 57.716 56.287 -0.488 0.000 0.933 222 K CB -0.296 31.676 32.500 -0.881 0.000 0.717 222 K HN 0.512 nan 8.250 nan 0.000 0.442 223 H N -0.016 118.985 119.070 -0.116 0.000 2.491 223 H HA 0.010 4.562 4.556 -0.006 0.000 0.290 223 H C 1.191 176.521 175.328 0.003 0.000 1.050 223 H CA 1.599 57.622 56.048 -0.042 0.000 1.309 223 H CB -0.525 29.223 29.762 -0.023 0.000 1.392 223 H HN 0.236 nan 8.280 nan 0.000 0.554 224 N N 0.526 119.028 118.700 -0.329 0.000 2.188 224 N HA -0.044 4.693 4.740 -0.006 0.000 0.184 224 N C 1.521 177.013 175.510 -0.030 0.000 1.018 224 N CA 1.588 54.564 53.050 -0.124 0.000 0.858 224 N CB -0.038 38.343 38.487 -0.177 0.000 0.989 224 N HN 0.337 nan 8.380 nan 0.000 0.426 225 I N 0.676 121.255 120.570 0.015 0.000 2.252 225 I HA -0.200 3.966 4.170 -0.006 0.000 0.245 225 I C 1.595 177.780 176.117 0.114 0.000 1.102 225 I CA 0.639 62.000 61.300 0.101 0.000 1.385 225 I CB -0.219 37.928 38.000 0.245 0.000 1.064 225 I HN 0.138 nan 8.210 nan 0.000 0.414 226 I N 0.728 121.387 120.570 0.148 0.000 2.208 226 I HA -0.313 3.854 4.170 -0.006 0.000 0.245 226 I C 2.622 178.782 176.117 0.072 0.000 1.097 226 I CA 1.664 63.041 61.300 0.128 0.000 1.363 226 I CB -1.460 36.619 38.000 0.131 0.000 1.051 226 I HN 0.351 nan 8.210 nan 0.000 0.413 227 Q N 1.459 121.296 119.800 0.062 0.000 2.096 227 Q HA -0.163 4.174 4.340 -0.006 0.000 0.204 227 Q C 2.141 178.139 176.000 -0.003 0.000 0.982 227 Q CA 1.730 57.551 55.803 0.030 0.000 0.850 227 Q CB -0.498 28.259 28.738 0.032 0.000 0.901 227 Q HN 0.558 nan 8.270 nan 0.000 0.422 228 I N -0.399 120.163 120.570 -0.014 0.000 2.163 228 I HA -0.379 3.787 4.170 -0.006 0.000 0.243 228 I C 2.280 178.383 176.117 -0.022 0.000 1.085 228 I CA 1.081 62.356 61.300 -0.043 0.000 1.347 228 I CB -0.421 37.549 38.000 -0.050 0.000 1.044 228 I HN 0.327 nan 8.210 nan 0.000 0.408 229 C N 0.541 119.844 119.300 0.006 0.000 2.413 229 C HA -0.184 4.273 4.460 -0.006 0.000 0.276 229 C C 2.467 177.463 174.990 0.010 0.000 1.236 229 C CA 0.743 59.770 59.018 0.014 0.000 1.735 229 C CB -1.066 26.691 27.740 0.028 0.000 2.031 229 C HN 0.528 nan 8.230 nan 0.000 0.474 230 D N 0.507 120.914 120.400 0.012 0.000 2.117 230 D HA -0.131 4.506 4.640 -0.006 0.000 0.197 230 D C 2.155 178.453 176.300 -0.004 0.000 0.987 230 D CA 1.148 55.154 54.000 0.009 0.000 0.829 230 D CB -0.472 40.336 40.800 0.013 0.000 0.961 230 D HN 0.547 nan 8.370 nan 0.000 0.460 231 K N 0.203 120.593 120.400 -0.016 0.000 2.057 231 K HA -0.069 4.248 4.320 -0.006 0.000 0.207 231 K C 2.192 178.776 176.600 -0.027 0.000 1.049 231 K CA 0.801 57.071 56.287 -0.030 0.000 0.931 231 K CB -0.017 32.450 32.500 -0.055 0.000 0.714 231 K HN 0.046 nan 8.250 nan 0.000 0.440 232 M N -0.175 119.411 119.600 -0.023 0.000 2.159 232 M HA -0.093 4.384 4.480 -0.006 0.000 0.263 232 M C 2.213 178.515 176.300 0.003 0.000 1.063 232 M CA 1.687 56.983 55.300 -0.007 0.000 1.110 232 M CB -0.382 32.223 32.600 0.007 0.000 1.374 232 M HN 0.378 nan 8.290 nan 0.000 0.411 233 G N 0.058 108.860 108.800 0.004 0.000 2.418 233 G HA2 -0.137 3.820 3.960 -0.006 0.000 0.217 233 G HA3 -0.137 3.820 3.960 -0.006 0.000 0.217 233 G C 1.631 176.533 174.900 0.002 0.000 1.158 233 G CA 0.939 46.042 45.100 0.006 0.000 0.771 233 G HN 0.538 nan 8.290 nan 0.000 0.545 234 A N 0.384 123.202 122.820 -0.003 0.000 1.972 234 A HA 0.167 4.483 4.320 -0.006 0.000 0.219 234 A C 2.251 179.832 177.584 -0.005 0.000 1.169 234 A CA 0.943 52.977 52.037 -0.005 0.000 0.635 234 A CB -0.291 18.704 19.000 -0.009 0.000 0.810 234 A HN 0.355 nan 8.150 nan 0.000 0.446 235 L N -1.522 119.697 121.223 -0.007 0.000 2.599 235 L HA 0.075 4.412 4.340 -0.006 0.000 0.230 235 L C 0.474 177.345 176.870 0.002 0.000 1.141 235 L CA -0.208 54.629 54.840 -0.005 0.000 0.877 235 L CB -0.090 41.963 42.059 -0.010 0.000 1.009 235 L HN 0.289 nan 8.230 nan 0.000 0.447 236 R N 1.013 121.515 120.500 0.004 0.000 3.422 236 R HA -0.178 4.159 4.340 -0.006 0.000 0.267 236 R C 0.392 176.698 176.300 0.010 0.000 1.074 236 R CA 1.013 57.117 56.100 0.006 0.000 0.718 236 R CB -2.248 28.054 30.300 0.004 0.000 1.157 236 R HN 0.597 nan 8.270 nan 0.000 0.440 237 I N -2.891 117.688 120.570 0.016 0.000 3.569 237 I HA 0.168 4.334 4.170 -0.006 0.000 0.334 237 I C 1.396 177.531 176.117 0.030 0.000 1.570 237 I CA 0.051 61.366 61.300 0.025 0.000 1.082 237 I CB 0.903 38.928 38.000 0.042 0.000 1.323 237 I HN 0.018 nan 8.210 nan 0.000 0.489 238 S N 0.532 116.245 115.700 0.021 0.000 2.469 238 S HA -0.210 4.257 4.470 -0.006 0.000 0.238 238 S C 1.512 176.125 174.600 0.022 0.000 0.998 238 S CA 1.254 59.468 58.200 0.023 0.000 0.957 238 S CB -0.580 62.630 63.200 0.016 0.000 0.764 238 S HN 0.734 nan 8.310 nan 0.000 0.514 239 D N 1.455 121.865 120.400 0.016 0.000 2.310 239 D HA -0.123 4.513 4.640 -0.006 0.000 0.212 239 D C 1.516 177.825 176.300 0.014 0.000 0.965 239 D CA 0.470 54.475 54.000 0.009 0.000 0.879 239 D CB -0.336 40.464 40.800 0.000 0.000 0.921 239 D HN 0.291 nan 8.370 nan 0.000 0.510 240 R N 0.237 120.755 120.500 0.029 0.000 2.317 240 R HA 0.293 4.629 4.340 -0.006 0.000 0.208 240 R C 0.506 176.852 176.300 0.077 0.000 0.914 240 R CA -0.305 55.820 56.100 0.041 0.000 1.060 240 R CB -0.116 30.218 30.300 0.058 0.000 1.015 240 R HN 0.321 nan 8.270 nan 0.000 0.498 241 I N 1.619 122.230 120.570 0.069 0.000 2.322 241 I HA 0.015 4.182 4.170 -0.006 0.000 0.292 241 I C 1.691 177.857 176.117 0.082 0.000 1.060 241 I CA 0.082 61.431 61.300 0.083 0.000 1.309 241 I CB 1.015 39.050 38.000 0.058 0.000 1.415 241 I HN 0.114 nan 8.210 nan 0.000 0.492 242 E N 6.833 127.110 120.200 0.128 0.000 2.060 242 E HA 0.035 4.382 4.350 -0.006 0.000 0.189 242 E C 0.712 177.387 176.600 0.126 0.000 0.974 242 E CA 0.443 56.917 56.400 0.124 0.000 0.808 242 E CB 0.603 30.400 29.700 0.161 0.000 0.768 242 E HN 0.574 nan 8.360 nan 0.000 0.453 243 R N -1.141 119.476 120.500 0.195 0.000 2.536 243 R HA 0.429 4.766 4.340 -0.006 0.000 0.269 243 R C -0.852 175.573 176.300 0.208 0.000 1.113 243 R CA 0.320 56.527 56.100 0.177 0.000 0.948 243 R CB 1.579 31.974 30.300 0.158 0.000 1.237 243 R HN 0.282 nan 8.270 nan 0.000 0.441 244 G N 3.200 112.032 108.800 0.053 0.000 2.466 244 G HA2 -0.106 3.850 3.960 -0.006 0.000 0.316 244 G HA3 -0.106 3.850 3.960 -0.006 0.000 0.316 244 G C -2.770 172.048 174.900 -0.136 0.000 1.270 244 G CA -0.588 44.411 45.100 -0.169 0.000 0.982 244 G HN 0.574 nan 8.290 nan 0.000 0.506 245 P HA 0.594 nan 4.420 nan 0.000 0.274 245 P C 0.413 177.227 177.300 -0.810 0.000 1.237 245 P CA 0.790 63.555 63.100 -0.558 0.000 0.793 245 P CB 1.417 32.917 31.700 -0.333 0.000 0.977 246 G N 0.141 107.900 108.800 -1.735 0.000 2.663 246 G HA2 0.540 4.497 3.960 -0.006 0.000 0.299 246 G HA3 0.540 4.497 3.960 -0.006 0.000 0.299 246 G C -1.620 172.111 174.900 -1.948 0.000 1.372 246 G CA -0.813 43.191 45.100 -1.828 0.000 0.781 246 G HN 0.607 nan 8.290 nan 0.000 0.491 247 R N 0.134 119.614 120.500 -1.700 0.000 2.338 247 R HA 0.494 4.831 4.340 -0.006 0.000 0.317 247 R C -0.470 175.627 176.300 -0.339 0.000 0.968 247 R CA -0.600 55.029 56.100 -0.785 0.000 0.849 247 R CB 0.169 30.090 30.300 -0.630 0.000 1.128 247 R HN 0.551 nan 8.270 nan 0.000 0.448 248 H N 2.187 121.217 119.070 -0.067 0.000 2.615 248 H HA 0.160 4.712 4.556 -0.006 0.000 0.363 248 H C 0.929 176.096 175.328 -0.268 0.000 1.148 248 H CA 0.878 56.810 56.048 -0.193 0.000 1.401 248 H CB 1.687 31.305 29.762 -0.241 0.000 1.461 248 H HN 0.896 nan 8.280 nan 0.000 0.588 249 G N 2.025 110.699 108.800 -0.210 0.000 2.607 249 G HA2 -0.092 3.864 3.960 -0.006 0.000 0.215 249 G HA3 -0.092 3.864 3.960 -0.006 0.000 0.215 249 G C 0.179 174.732 174.900 -0.578 0.000 1.275 249 G CA -0.009 44.822 45.100 -0.448 0.000 0.842 249 G HN 0.453 nan 8.290 nan 0.000 0.555 250 V N 2.057 121.341 119.914 -1.051 0.000 2.509 250 V HA 0.255 4.372 4.120 -0.006 0.000 0.297 250 V C 1.412 177.136 176.094 -0.618 0.000 1.014 250 V CA 1.596 63.354 62.300 -0.903 0.000 1.127 250 V CB 0.361 31.312 31.823 -1.453 0.000 0.925 250 V HN 1.397 nan 8.190 nan 0.000 0.480 251 S N 3.212 118.709 115.700 -0.338 0.000 2.000 251 S HA -0.300 4.166 4.470 -0.006 0.000 0.243 251 S C 0.982 175.604 174.600 0.036 0.000 1.092 251 S CA 1.233 59.338 58.200 -0.158 0.000 1.426 251 S CB -1.795 61.304 63.200 -0.169 0.000 1.779 251 S HN 1.879 nan 8.310 nan 0.000 0.565 252 N N 1.093 119.779 118.700 -0.023 0.000 2.753 252 N HA -0.168 4.568 4.740 -0.006 0.000 0.251 252 N C -0.045 175.441 175.510 -0.041 0.000 1.097 252 N CA 2.023 55.039 53.050 -0.056 0.000 0.786 252 N CB -1.617 36.875 38.487 0.007 0.000 1.137 252 N HN 1.876 nan 8.380 nan 0.000 0.566 253 A N -0.209 122.580 122.820 -0.052 0.000 2.316 253 A HA 0.545 4.861 4.320 -0.006 0.000 0.284 253 A C -0.035 177.539 177.584 -0.017 0.000 1.115 253 A CA -0.442 51.487 52.037 -0.180 0.000 0.812 253 A CB 0.233 18.731 19.000 -0.838 0.000 1.064 253 A HN 0.311 nan 8.150 nan 0.000 0.489 254 F N 2.329 122.180 119.950 -0.165 0.000 2.412 254 F HA 0.530 5.053 4.527 -0.006 0.000 0.348 254 F C -0.141 175.592 175.800 -0.111 0.000 1.102 254 F CA 0.389 58.298 58.000 -0.152 0.000 1.196 254 F CB 0.560 39.503 39.000 -0.095 0.000 1.144 254 F HN 0.614 nan 8.300 nan 0.000 0.541 255 Y N 4.652 124.554 120.300 -0.664 0.000 2.625 255 Y HA 0.782 5.328 4.550 -0.007 0.000 0.338 255 Y C -2.376 173.218 175.900 -0.511 0.000 1.123 255 Y CA -1.837 55.973 58.100 -0.483 0.000 1.046 255 Y CB 1.256 39.340 38.460 -0.627 0.000 1.299 255 Y HN 0.682 nan 8.280 nan 0.000 0.464 256 L N 2.072 123.174 121.223 -0.203 0.000 2.505 256 L HA 0.610 4.946 4.340 -0.006 0.000 0.259 256 L C -2.414 174.351 176.870 -0.174 0.000 0.952 256 L CA -0.952 53.792 54.840 -0.159 0.000 0.840 256 L CB 2.114 44.117 42.059 -0.094 0.000 1.358 256 L HN 0.716 nan 8.230 nan 0.000 0.409 257 Y N 5.316 125.733 120.300 0.195 0.000 2.341 257 Y HA 0.735 5.281 4.550 -0.006 0.000 0.338 257 Y C 0.202 176.198 175.900 0.160 0.000 0.965 257 Y CA -0.654 57.569 58.100 0.206 0.000 1.108 257 Y CB 1.576 40.212 38.460 0.293 0.000 1.180 257 Y HN 0.584 nan 8.280 nan 0.000 0.458 258 I N 0.792 121.540 120.570 0.297 0.000 3.002 258 I HA 0.736 4.902 4.170 -0.006 0.000 0.310 258 I C -1.565 174.681 176.117 0.214 0.000 1.087 258 I CA -1.363 60.081 61.300 0.240 0.000 1.017 258 I CB 2.572 40.721 38.000 0.249 0.000 1.226 258 I HN 0.411 nan 8.210 nan 0.000 0.443 259 L N 3.085 124.374 121.223 0.111 0.000 2.333 259 L HA 0.411 4.748 4.340 -0.006 0.000 0.280 259 L C -0.491 176.159 176.870 -0.366 0.000 1.004 259 L CA -0.788 54.024 54.840 -0.045 0.000 0.820 259 L CB 1.621 43.643 42.059 -0.062 0.000 1.247 259 L HN 0.712 nan 8.230 nan 0.000 0.416 260 D N 3.879 123.951 120.400 -0.546 0.000 2.398 260 D HA 0.140 4.777 4.640 -0.006 0.000 0.247 260 D C -2.069 173.829 176.300 -0.670 0.000 1.227 260 D CA -1.868 51.419 54.000 -1.188 0.000 0.980 260 D CB 0.755 41.131 40.800 -0.706 0.000 1.106 260 D HN 0.139 nan 8.370 nan 0.000 0.493 261 P HA -0.053 nan 4.420 nan 0.000 0.221 261 P C 0.178 177.345 177.300 -0.223 0.000 1.145 261 P CA 1.104 64.024 63.100 -0.301 0.000 0.795 261 P CB 0.158 31.745 31.700 -0.189 0.000 0.775 262 D N -1.441 118.813 120.400 -0.244 0.000 2.358 262 D HA 0.069 4.706 4.640 -0.006 0.000 0.224 262 D C 0.146 176.210 176.300 -0.393 0.000 1.123 262 D CA -0.039 53.780 54.000 -0.301 0.000 0.833 262 D CB -0.438 40.148 40.800 -0.356 0.000 0.946 262 D HN 0.081 nan 8.370 nan 0.000 0.505 263 N N 1.607 120.128 118.700 -0.298 0.000 2.741 263 N HA -0.158 4.579 4.740 -0.006 0.000 0.250 263 N C -0.581 174.811 175.510 -0.196 0.000 1.115 263 N CA 0.574 53.487 53.050 -0.228 0.000 0.724 263 N CB -1.038 37.338 38.487 -0.184 0.000 1.090 263 N HN 0.468 nan 8.380 nan 0.000 0.558 264 H N 0.938 119.968 119.070 -0.067 0.000 2.848 264 H HA 0.116 4.668 4.556 -0.006 0.000 0.317 264 H C 1.030 176.372 175.328 0.024 0.000 1.046 264 H CA 0.155 56.199 56.048 -0.007 0.000 1.470 264 H CB 0.720 30.520 29.762 0.063 0.000 1.483 264 H HN 0.148 nan 8.280 nan 0.000 0.548 265 R N 3.909 124.511 120.500 0.169 0.000 2.298 265 R HA 0.216 4.553 4.340 -0.006 0.000 0.310 265 R C -0.734 175.758 176.300 0.320 0.000 1.068 265 R CA -0.526 55.685 56.100 0.185 0.000 0.957 265 R CB 0.239 30.586 30.300 0.078 0.000 1.003 265 R HN 0.418 nan 8.270 nan 0.000 0.454 266 I N 3.666 124.446 120.570 0.350 0.000 2.433 266 I HA 0.261 4.428 4.170 -0.006 0.000 0.292 266 I C -0.013 176.294 176.117 0.317 0.000 1.001 266 I CA -0.543 60.989 61.300 0.387 0.000 1.119 266 I CB 1.607 39.875 38.000 0.447 0.000 1.289 266 I HN 0.729 nan 8.210 nan 0.000 0.438 267 E N 6.050 126.397 120.200 0.244 0.000 2.204 267 E HA 0.496 4.842 4.350 -0.006 0.000 0.276 267 E C -1.164 175.501 176.600 0.108 0.000 0.974 267 E CA -0.688 55.724 56.400 0.019 0.000 0.815 267 E CB 1.529 31.154 29.700 -0.125 0.000 1.119 267 E HN 0.315 nan 8.360 nan 0.000 0.393 268 I N 4.106 124.720 120.570 0.072 0.000 2.412 268 I HA 0.338 4.505 4.170 -0.006 0.000 0.296 268 I C -0.698 175.549 176.117 0.216 0.000 0.987 268 I CA -0.663 60.726 61.300 0.149 0.000 1.180 268 I CB 0.699 38.756 38.000 0.095 0.000 1.340 268 I HN 0.594 nan 8.210 nan 0.000 0.455 269 Y N 3.835 124.201 120.300 0.110 0.000 2.513 269 Y HA 0.588 5.135 4.550 -0.005 0.000 0.340 269 Y C -0.739 175.261 175.900 0.168 0.000 1.055 269 Y CA -0.318 57.883 58.100 0.168 0.000 1.020 269 Y CB 2.154 40.742 38.460 0.213 0.000 1.301 269 Y HN 0.681 nan 8.280 nan 0.000 0.453 270 T N 4.732 119.257 114.554 -0.048 0.000 2.942 270 T HA 0.315 4.661 4.350 -0.006 0.000 0.327 270 T C -1.509 173.122 174.700 -0.116 0.000 1.360 270 T CA -0.247 61.848 62.100 -0.009 0.000 1.055 270 T CB 1.347 70.255 68.868 0.068 0.000 1.261 270 T HN 0.830 nan 8.240 nan 0.000 0.485 271 Q N 1.398 121.174 119.800 -0.039 0.000 2.479 271 Q HA -0.134 4.202 4.340 -0.006 0.000 0.282 271 Q C -0.421 175.562 176.000 -0.030 0.000 1.279 271 Q CA 0.969 56.770 55.803 -0.003 0.000 0.815 271 Q CB -1.216 27.533 28.738 0.019 0.000 1.204 271 Q HN 0.872 nan 8.270 nan 0.000 0.444 272 D N -0.049 120.305 120.400 -0.075 0.000 2.398 272 D HA 0.271 4.907 4.640 -0.006 0.000 0.264 272 D C 0.295 176.634 176.300 0.064 0.000 1.263 272 D CA 0.100 54.081 54.000 -0.031 0.000 1.037 272 D CB 0.302 41.066 40.800 -0.059 0.000 1.101 272 D HN 0.258 nan 8.370 nan 0.000 0.551 273 Y N -3.627 116.705 120.300 0.053 0.000 2.630 273 Y HA 0.498 5.045 4.550 -0.005 0.000 0.337 273 Y C -0.671 175.279 175.900 0.084 0.000 1.051 273 Y CA -1.956 56.184 58.100 0.066 0.000 1.121 273 Y CB 0.390 38.871 38.460 0.036 0.000 1.299 273 Y HN 0.390 nan 8.280 nan 0.000 0.498 274 Y N 1.656 122.063 120.300 0.179 0.000 2.377 274 Y HA 0.359 4.905 4.550 -0.006 0.000 0.330 274 Y C 0.798 176.748 175.900 0.083 0.000 1.108 274 Y CA 0.484 58.625 58.100 0.069 0.000 1.308 274 Y CB 1.266 39.769 38.460 0.072 0.000 1.216 274 Y HN 0.861 nan 8.280 nan 0.000 0.518 275 T N 0.355 114.446 114.554 -0.772 0.000 3.170 275 T HA 0.205 4.552 4.350 -0.006 0.000 0.288 275 T C 1.453 175.642 174.700 -0.853 0.000 0.992 275 T CA 0.180 61.863 62.100 -0.696 0.000 0.909 275 T CB -0.055 68.374 68.868 -0.731 0.000 1.133 275 T HN 0.748 nan 8.240 nan 0.000 0.530 276 G N 1.217 109.159 108.800 -1.429 0.000 2.509 276 G HA2 0.022 3.978 3.960 -0.006 0.000 0.218 276 G HA3 0.022 3.978 3.960 -0.006 0.000 0.218 276 G C 0.139 174.953 174.900 -0.144 0.000 1.124 276 G CA 0.009 44.773 45.100 -0.560 0.000 0.776 276 G HN 0.453 nan 8.290 nan 0.000 0.547 277 D N 0.361 120.680 120.400 -0.135 0.000 2.382 277 D HA 0.206 4.842 4.640 -0.006 0.000 0.245 277 D C -0.957 175.370 176.300 0.046 0.000 1.120 277 D CA -1.862 52.182 54.000 0.073 0.000 0.890 277 D CB 1.759 42.646 40.800 0.144 0.000 1.201 277 D HN 0.048 nan 8.370 nan 0.000 0.433 278 P HA -0.087 nan 4.420 nan 0.000 0.223 278 P C 0.217 177.545 177.300 0.048 0.000 1.151 278 P CA 0.809 63.938 63.100 0.049 0.000 0.787 278 P CB 0.306 32.028 31.700 0.036 0.000 0.788 279 D N -1.256 119.173 120.400 0.048 0.000 2.427 279 D HA 0.001 4.638 4.640 -0.006 0.000 0.224 279 D C 0.187 176.516 176.300 0.047 0.000 1.157 279 D CA -0.918 53.109 54.000 0.044 0.000 0.828 279 D CB -1.599 39.224 40.800 0.038 0.000 0.974 279 D HN -0.031 nan 8.370 nan 0.000 0.498 280 N N 2.013 120.744 118.700 0.051 0.000 2.301 280 N HA -0.014 4.722 4.740 -0.006 0.000 0.267 280 N C -2.367 173.176 175.510 0.055 0.000 1.304 280 N CA -0.576 52.503 53.050 0.048 0.000 0.851 280 N CB 0.438 38.944 38.487 0.030 0.000 1.070 280 N HN -0.033 nan 8.380 nan 0.000 0.483 281 P HA 0.081 nan 4.420 nan 0.000 0.271 281 P C -0.822 176.502 177.300 0.041 0.000 1.226 281 P CA -0.047 63.068 63.100 0.025 0.000 0.765 281 P CB 0.726 32.423 31.700 -0.006 0.000 0.835 282 T N 4.287 118.869 114.554 0.047 0.000 2.897 282 T HA 0.411 4.758 4.350 -0.006 0.000 0.294 282 T C 0.512 175.234 174.700 0.035 0.000 1.004 282 T CA -0.083 62.056 62.100 0.067 0.000 1.106 282 T CB 0.156 69.070 68.868 0.076 0.000 0.949 282 T HN 0.190 nan 8.240 nan 0.000 0.520 283 I N 2.577 123.177 120.570 0.050 0.000 2.362 283 I HA 0.307 4.473 4.170 -0.006 0.000 0.289 283 I C 0.177 176.322 176.117 0.048 0.000 0.994 283 I CA -0.640 60.648 61.300 -0.020 0.000 1.158 283 I CB 1.738 39.714 38.000 -0.040 0.000 1.315 283 I HN 0.492 nan 8.210 nan 0.000 0.451 284 T N 4.659 119.205 114.554 -0.014 0.000 2.779 284 T HA 0.414 4.760 4.350 -0.006 0.000 0.280 284 T C -1.011 173.712 174.700 0.039 0.000 0.987 284 T CA -0.400 61.761 62.100 0.101 0.000 0.966 284 T CB 0.620 69.547 68.868 0.099 0.000 0.933 284 T HN 0.281 nan 8.240 nan 0.000 0.442 285 W N 2.346 123.682 121.300 0.060 0.000 2.570 285 W HA 0.453 5.108 4.660 -0.008 0.000 0.337 285 W C 0.657 177.226 176.519 0.083 0.000 1.067 285 W CA -0.915 56.469 57.345 0.065 0.000 1.229 285 W CB 0.628 30.101 29.460 0.022 0.000 1.355 285 W HN 0.465 nan 8.180 nan 0.000 0.555 286 N N 1.429 120.331 118.700 0.337 0.000 2.520 286 N HA -0.001 4.736 4.740 -0.006 0.000 0.273 286 N C 0.773 176.336 175.510 0.089 0.000 1.155 286 N CA 0.009 53.207 53.050 0.247 0.000 0.967 286 N CB 1.820 40.519 38.487 0.354 0.000 1.092 286 N HN 0.502 nan 8.380 nan 0.000 0.457 287 V N 4.511 124.370 119.914 -0.092 0.000 2.720 287 V HA -0.169 3.947 4.120 -0.006 0.000 0.256 287 V C 1.486 177.233 176.094 -0.577 0.000 1.082 287 V CA 1.626 63.671 62.300 -0.425 0.000 1.101 287 V CB -0.796 30.495 31.823 -0.887 0.000 0.693 287 V HN 0.683 nan 8.190 nan 0.000 0.479 288 H N -1.040 117.852 119.070 -0.298 0.000 2.539 288 H HA 0.152 4.705 4.556 -0.005 0.000 0.267 288 H C 0.557 175.342 175.328 -0.904 0.000 0.982 288 H CA 0.330 56.061 56.048 -0.528 0.000 1.146 288 H CB -0.008 29.445 29.762 -0.514 0.000 1.382 288 H HN 0.433 nan 8.280 nan 0.000 0.577 289 D N 1.441 121.417 120.400 -0.706 0.000 2.344 289 D HA -0.076 4.561 4.640 -0.006 0.000 0.253 289 D C 1.037 177.106 176.300 -0.384 0.000 1.255 289 D CA -0.058 53.442 54.000 -0.834 0.000 0.894 289 D CB 0.343 41.111 40.800 -0.055 0.000 1.067 289 D HN 0.075 nan 8.370 nan 0.000 0.492 290 N N 2.850 121.334 118.700 -0.359 0.000 2.609 290 N HA -0.109 4.627 4.740 -0.006 0.000 0.190 290 N C 0.883 176.364 175.510 -0.048 0.000 1.157 290 N CA 0.831 53.806 53.050 -0.125 0.000 0.918 290 N CB 0.204 38.701 38.487 0.017 0.000 0.978 290 N HN 0.488 nan 8.380 nan 0.000 0.448 291 Q N -0.822 118.980 119.800 0.003 0.000 2.247 291 Q HA 0.091 4.428 4.340 -0.006 0.000 0.204 291 Q C 1.488 177.528 176.000 0.066 0.000 0.872 291 Q CA -0.199 55.660 55.803 0.093 0.000 0.951 291 Q CB 0.442 29.234 28.738 0.091 0.000 1.099 291 Q HN 0.497 nan 8.270 nan 0.000 0.501 292 R N 0.141 120.554 120.500 -0.145 0.000 2.093 292 R HA 0.020 4.357 4.340 -0.006 0.000 0.224 292 R C 1.628 177.538 176.300 -0.651 0.000 1.101 292 R CA 0.750 56.451 56.100 -0.664 0.000 0.979 292 R CB 0.089 30.161 30.300 -0.379 0.000 0.877 292 R HN 0.055 nan 8.270 nan 0.000 0.441 293 R N 0.062 120.356 120.500 -0.343 0.000 2.121 293 R HA 0.104 4.441 4.340 -0.006 0.000 0.206 293 R C -0.184 176.001 176.300 -0.191 0.000 1.094 293 R CA 0.700 56.621 56.100 -0.297 0.000 1.055 293 R CB 0.155 30.265 30.300 -0.317 0.000 0.964 293 R HN 0.160 nan 8.270 nan 0.000 0.473 294 D N -0.283 120.033 120.400 -0.140 0.000 2.425 294 D HA 0.031 4.667 4.640 -0.006 0.000 0.240 294 D C 0.235 176.532 176.300 -0.005 0.000 1.080 294 D CA -0.443 53.510 54.000 -0.078 0.000 0.836 294 D CB 0.782 41.551 40.800 -0.052 0.000 1.125 294 D HN 0.165 nan 8.370 nan 0.000 0.525 295 W N 4.561 125.694 121.300 -0.279 0.000 2.425 295 W HA -0.103 4.559 4.660 0.004 0.000 0.277 295 W C 0.028 176.599 176.519 0.088 0.000 1.231 295 W CA 0.136 57.411 57.345 -0.117 0.000 1.248 295 W CB 0.139 29.510 29.460 -0.148 0.000 1.117 295 W HN 0.613 nan 8.180 nan 0.000 0.568 296 W N 0.289 121.655 121.300 0.111 0.000 3.256 296 W HA 0.272 4.927 4.660 -0.008 0.000 0.269 296 W C 1.836 178.340 176.519 -0.025 0.000 1.310 296 W CA 0.660 57.998 57.345 -0.011 0.000 1.673 296 W CB -1.414 28.069 29.460 0.038 0.000 1.115 296 W HN 0.215 nan 8.180 nan 0.000 0.686 297 G N 0.908 109.793 108.800 0.141 0.000 2.159 297 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.256 297 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.256 297 G C 0.341 175.275 174.900 0.058 0.000 0.977 297 G CA -0.121 45.028 45.100 0.081 0.000 0.652 297 G HN 0.155 nan 8.290 nan 0.000 0.531 298 N N 1.909 120.665 118.700 0.093 0.000 2.492 298 N HA 0.346 5.083 4.740 -0.006 0.000 0.260 298 N C -2.010 173.499 175.510 -0.001 0.000 1.215 298 N CA -0.769 52.322 53.050 0.070 0.000 0.923 298 N CB 0.903 39.458 38.487 0.114 0.000 1.092 298 N HN 0.237 nan 8.380 nan 0.000 0.448 299 P HA 0.049 nan 4.420 nan 0.000 0.271 299 P C -0.456 176.803 177.300 -0.068 0.000 1.216 299 P CA -0.201 62.879 63.100 -0.034 0.000 0.776 299 P CB 0.692 32.398 31.700 0.011 0.000 0.881 300 V N 4.366 124.229 119.914 -0.085 0.000 2.408 300 V HA 0.038 4.155 4.120 -0.006 0.000 0.267 300 V C 1.085 177.127 176.094 -0.087 0.000 1.047 300 V CA -0.600 61.586 62.300 -0.189 0.000 0.937 300 V CB 1.233 32.867 31.823 -0.316 0.000 0.999 300 V HN 0.416 nan 8.190 nan 0.000 0.472 301 V N 8.570 128.427 119.914 -0.096 0.000 2.763 301 V HA 0.144 4.261 4.120 -0.006 0.000 0.306 301 V C -1.070 175.059 176.094 0.058 0.000 1.059 301 V CA -0.643 61.645 62.300 -0.020 0.000 1.138 301 V CB 1.555 33.366 31.823 -0.021 0.000 0.940 301 V HN 0.773 nan 8.190 nan 0.000 0.489 302 P HA -0.127 nan 4.420 nan 0.000 0.218 302 P C 1.910 179.311 177.300 0.169 0.000 1.149 302 P CA 1.898 65.114 63.100 0.194 0.000 0.817 302 P CB -0.000 31.778 31.700 0.130 0.000 0.785 303 S N -2.144 113.610 115.700 0.091 0.000 2.402 303 S HA -0.231 4.235 4.470 -0.006 0.000 0.233 303 S C 1.936 176.560 174.600 0.040 0.000 1.030 303 S CA 0.790 59.020 58.200 0.051 0.000 1.003 303 S CB -1.799 61.411 63.200 0.017 0.000 0.813 303 S HN 0.232 nan 8.310 nan 0.000 0.477 304 W N 1.200 122.418 121.300 -0.136 0.000 2.363 304 W HA -0.039 4.619 4.660 -0.003 0.000 0.296 304 W C 1.575 178.041 176.519 -0.090 0.000 1.212 304 W CA 1.222 58.441 57.345 -0.210 0.000 1.260 304 W CB -0.270 28.940 29.460 -0.417 0.000 1.131 304 W HN 0.332 nan 8.180 nan 0.000 0.530 305 Y N -0.888 119.578 120.300 0.276 0.000 2.475 305 Y HA -0.037 4.509 4.550 -0.007 0.000 0.289 305 Y C 2.709 178.642 175.900 0.054 0.000 1.121 305 Y CA 1.687 59.891 58.100 0.174 0.000 1.257 305 Y CB -0.933 37.629 38.460 0.170 0.000 1.026 305 Y HN 0.006 nan 8.280 nan 0.000 0.555 306 T N -3.818 110.830 114.554 0.157 0.000 3.000 306 T HA 0.125 4.472 4.350 -0.006 0.000 0.248 306 T C 0.426 175.118 174.700 -0.014 0.000 1.034 306 T CA 0.045 62.189 62.100 0.072 0.000 1.060 306 T CB 0.171 69.080 68.868 0.068 0.000 0.983 306 T HN -0.141 nan 8.240 nan 0.000 0.482 307 E N 1.497 121.647 120.200 -0.083 0.000 2.179 307 E HA 0.797 5.143 4.350 -0.006 0.000 0.275 307 E C -0.641 175.808 176.600 -0.250 0.000 0.945 307 E CA -0.614 55.705 56.400 -0.136 0.000 0.792 307 E CB 1.909 31.534 29.700 -0.125 0.000 1.125 307 E HN 0.551 nan 8.360 nan 0.000 0.397 308 A N 1.414 124.121 122.820 -0.189 0.000 2.586 308 A HA 0.552 4.869 4.320 -0.006 0.000 0.290 308 A C -0.792 176.736 177.584 -0.094 0.000 1.086 308 A CA -0.718 51.196 52.037 -0.204 0.000 0.665 308 A CB 1.164 20.062 19.000 -0.169 0.000 1.279 308 A HN 0.402 nan 8.150 nan 0.000 0.423 309 S N 0.885 116.565 115.700 -0.032 0.000 2.565 309 S HA 0.343 4.810 4.470 -0.006 0.000 0.274 309 S C 0.137 174.741 174.600 0.008 0.000 1.309 309 S CA -0.461 57.764 58.200 0.040 0.000 1.043 309 S CB 0.618 63.941 63.200 0.205 0.000 0.939 309 S HN 0.557 nan 8.310 nan 0.000 0.504 310 K N 1.218 121.617 120.400 -0.003 0.000 2.440 310 K HA 0.241 4.558 4.320 -0.006 0.000 0.270 310 K C 0.067 176.642 176.600 -0.041 0.000 0.980 310 K CA -0.261 56.004 56.287 -0.036 0.000 0.953 310 K CB 0.213 32.691 32.500 -0.036 0.000 0.925 310 K HN 0.456 nan 8.250 nan 0.000 0.497 311 V N 0.005 119.859 119.914 -0.100 0.000 2.864 311 V HA 0.568 4.685 4.120 -0.006 0.000 0.314 311 V C -0.705 175.316 176.094 -0.123 0.000 1.073 311 V CA -1.125 61.103 62.300 -0.119 0.000 0.956 311 V CB 1.357 33.065 31.823 -0.193 0.000 1.023 311 V HN 0.560 nan 8.190 nan 0.000 0.435 312 L N 2.757 123.917 121.223 -0.105 0.000 2.344 312 L HA 0.609 4.946 4.340 -0.006 0.000 0.272 312 L C -0.063 176.745 176.870 -0.104 0.000 1.035 312 L CA -0.752 54.032 54.840 -0.093 0.000 0.807 312 L CB 1.752 43.768 42.059 -0.072 0.000 1.237 312 L HN 0.999 nan 8.230 nan 0.000 0.442 313 D N 0.789 121.135 120.400 -0.090 0.000 2.478 313 D HA 0.167 4.803 4.640 -0.006 0.000 0.269 313 D C 0.835 177.095 176.300 -0.067 0.000 1.232 313 D CA -0.456 53.494 54.000 -0.083 0.000 1.059 313 D CB 0.759 41.515 40.800 -0.074 0.000 1.104 313 D HN 0.367 nan 8.370 nan 0.000 0.566 314 L N -0.712 120.479 121.223 -0.054 0.000 2.376 314 L HA -0.018 4.318 4.340 -0.006 0.000 0.219 314 L C 1.048 177.913 176.870 -0.008 0.000 1.133 314 L CA 0.781 55.596 54.840 -0.042 0.000 0.816 314 L CB -0.306 41.741 42.059 -0.020 0.000 0.933 314 L HN 0.352 nan 8.230 nan 0.000 0.449 315 D N 0.076 120.470 120.400 -0.011 0.000 2.349 315 D HA 0.041 4.678 4.640 -0.006 0.000 0.215 315 D C 1.635 177.931 176.300 -0.007 0.000 1.016 315 D CA 1.041 55.041 54.000 -0.000 0.000 0.870 315 D CB 0.632 41.429 40.800 -0.005 0.000 0.917 315 D HN 0.369 nan 8.370 nan 0.000 0.524 316 G N 1.052 109.839 108.800 -0.022 0.000 2.157 316 G HA2 -0.232 3.725 3.960 -0.006 0.000 0.239 316 G HA3 -0.232 3.725 3.960 -0.006 0.000 0.239 316 G C 0.172 175.054 174.900 -0.030 0.000 0.982 316 G CA -0.408 44.677 45.100 -0.025 0.000 0.650 316 G HN 0.183 nan 8.290 nan 0.000 0.527 317 N N -0.003 118.676 118.700 -0.036 0.000 2.509 317 N HA 0.483 5.219 4.740 -0.006 0.000 0.287 317 N C 0.537 176.015 175.510 -0.054 0.000 1.121 317 N CA -0.347 52.679 53.050 -0.040 0.000 0.977 317 N CB 1.849 40.314 38.487 -0.036 0.000 1.167 317 N HN 0.061 nan 8.380 nan 0.000 0.476 318 V N 2.159 122.040 119.914 -0.054 0.000 2.655 318 V HA -0.033 4.083 4.120 -0.006 0.000 0.300 318 V C 0.850 176.894 176.094 -0.084 0.000 1.044 318 V CA -0.130 62.128 62.300 -0.069 0.000 1.095 318 V CB 0.425 32.212 31.823 -0.060 0.000 0.952 318 V HN 0.449 nan 8.190 nan 0.000 0.485 319 Q N 2.994 122.726 119.800 -0.113 0.000 2.332 319 Q HA 0.172 4.509 4.340 -0.006 0.000 0.263 319 Q C 0.216 176.143 176.000 -0.122 0.000 0.979 319 Q CA 0.072 55.795 55.803 -0.134 0.000 0.885 319 Q CB 0.876 29.494 28.738 -0.200 0.000 1.218 319 Q HN 0.753 nan 8.270 nan 0.000 0.405 320 E N 1.796 121.932 120.200 -0.106 0.000 2.398 320 E HA 0.041 4.387 4.350 -0.006 0.000 0.263 320 E C -0.359 176.179 176.600 -0.104 0.000 1.046 320 E CA -0.495 55.851 56.400 -0.090 0.000 0.908 320 E CB 0.623 30.279 29.700 -0.074 0.000 0.963 320 E HN 0.309 nan 8.360 nan 0.000 0.431 321 I N 4.654 125.172 120.570 -0.086 0.000 2.428 321 I HA 0.201 4.368 4.170 -0.006 0.000 0.289 321 I C 0.401 176.477 176.117 -0.069 0.000 1.019 321 I CA -0.274 60.975 61.300 -0.083 0.000 1.351 321 I CB 0.677 38.638 38.000 -0.065 0.000 1.412 321 I HN 0.436 nan 8.210 nan 0.000 0.513 322 I N 5.146 125.675 120.570 -0.068 0.000 2.441 322 I HA 0.293 4.460 4.170 -0.006 0.000 0.295 322 I C 0.381 176.476 176.117 -0.038 0.000 0.994 322 I CA -0.786 60.483 61.300 -0.051 0.000 1.144 322 I CB 1.588 39.556 38.000 -0.054 0.000 1.314 322 I HN 0.493 nan 8.210 nan 0.000 0.445 323 E N 4.723 124.905 120.200 -0.029 0.000 2.313 323 E HA 0.219 4.566 4.350 -0.006 0.000 0.276 323 E C -0.135 176.455 176.600 -0.017 0.000 1.031 323 E CA -0.655 55.733 56.400 -0.020 0.000 0.857 323 E CB 1.478 31.169 29.700 -0.015 0.000 1.040 323 E HN 0.365 nan 8.360 nan 0.000 0.408 324 R N 1.394 121.887 120.500 -0.011 0.000 2.489 324 R HA -0.004 4.333 4.340 -0.006 0.000 0.287 324 R C 0.841 177.134 176.300 -0.011 0.000 1.053 324 R CA 0.516 56.608 56.100 -0.012 0.000 1.036 324 R CB 0.444 30.741 30.300 -0.005 0.000 0.966 324 R HN 0.666 nan 8.270 nan 0.000 0.432 325 T N -0.704 113.840 114.554 -0.018 0.000 3.023 325 T HA 0.081 4.428 4.350 -0.006 0.000 0.249 325 T C 0.383 175.072 174.700 -0.018 0.000 1.050 325 T CA -0.265 61.826 62.100 -0.014 0.000 1.088 325 T CB 0.189 69.048 68.868 -0.015 0.000 0.946 325 T HN 0.459 nan 8.240 nan 0.000 0.480 326 D N 2.657 123.034 120.400 -0.039 0.000 2.354 326 D HA 0.189 4.826 4.640 -0.006 0.000 0.238 326 D C -0.073 176.204 176.300 -0.038 0.000 1.250 326 D CA -0.042 53.920 54.000 -0.064 0.000 0.911 326 D CB 0.286 41.005 40.800 -0.134 0.000 1.163 326 D HN 0.248 nan 8.370 nan 0.000 0.456 327 D N -0.391 119.991 120.400 -0.030 0.000 2.400 327 D HA 0.007 4.643 4.640 -0.006 0.000 0.238 327 D C 0.124 176.513 176.300 0.148 0.000 1.157 327 D CA 0.316 54.363 54.000 0.078 0.000 0.889 327 D CB 0.466 41.371 40.800 0.174 0.000 1.199 327 D HN 0.050 nan 8.370 nan 0.000 0.436 328 S N 0.631 116.412 115.700 0.136 0.000 2.475 328 S HA 0.050 4.517 4.470 -0.006 0.000 0.281 328 S C 1.088 175.710 174.600 0.037 0.000 1.198 328 S CA -0.603 57.649 58.200 0.088 0.000 1.063 328 S CB 1.100 64.308 63.200 0.013 0.000 0.972 328 S HN 0.440 nan 8.310 nan 0.000 0.486 329 E N 3.885 124.070 120.200 -0.025 0.000 2.085 329 E HA -0.181 4.165 4.350 -0.006 0.000 0.194 329 E C 1.817 178.042 176.600 -0.624 0.000 0.994 329 E CA 1.504 57.659 56.400 -0.409 0.000 0.801 329 E CB -0.182 29.311 29.700 -0.346 0.000 0.743 329 E HN 0.852 nan 8.360 nan 0.000 0.453 330 L N 0.932 121.678 121.223 -0.796 0.000 1.990 330 L HA -0.260 4.077 4.340 -0.006 0.000 0.213 330 L C 2.344 179.064 176.870 -0.250 0.000 1.072 330 L CA 1.813 56.283 54.840 -0.617 0.000 0.755 330 L CB -0.258 41.614 42.059 -0.311 0.000 0.889 330 L HN 0.173 nan 8.230 nan 0.000 0.432 331 E N -0.319 119.793 120.200 -0.146 0.000 2.077 331 E HA -0.187 4.159 4.350 -0.006 0.000 0.193 331 E C 2.140 178.725 176.600 -0.025 0.000 0.989 331 E CA 1.797 58.171 56.400 -0.043 0.000 0.800 331 E CB -0.466 29.235 29.700 0.002 0.000 0.746 331 E HN 0.659 nan 8.360 nan 0.000 0.452 332 V N -0.619 119.252 119.914 -0.072 0.000 3.306 332 V HA -0.007 4.109 4.120 -0.006 0.000 0.264 332 V C 1.964 178.007 176.094 -0.085 0.000 1.149 332 V CA 1.756 64.042 62.300 -0.024 0.000 1.143 332 V CB -0.489 31.304 31.823 -0.051 0.000 0.767 332 V HN 0.256 nan 8.190 nan 0.000 0.476 333 T N -0.633 113.818 114.554 -0.173 0.000 3.085 333 T HA 0.256 4.602 4.350 -0.006 0.000 0.241 333 T C 1.564 176.241 174.700 -0.039 0.000 0.988 333 T CA 1.019 63.025 62.100 -0.156 0.000 1.117 333 T CB -0.017 68.704 68.868 -0.245 0.000 0.978 333 T HN 0.659 nan 8.240 nan 0.000 0.454 334 I N -0.845 119.709 120.570 -0.025 0.000 4.327 334 I HA 0.591 4.757 4.170 -0.006 0.000 0.331 334 I C 1.052 177.203 176.117 0.056 0.000 1.348 334 I CA -0.901 60.420 61.300 0.035 0.000 1.152 334 I CB 0.096 38.130 38.000 0.057 0.000 1.151 334 I HN 0.226 nan 8.210 nan 0.000 0.410 335 G N 0.842 109.667 108.800 0.042 0.000 2.621 335 G HA2 0.426 4.383 3.960 -0.006 0.000 0.271 335 G HA3 0.426 4.383 3.960 -0.006 0.000 0.271 335 G C 1.004 175.955 174.900 0.085 0.000 1.236 335 G CA 0.091 45.225 45.100 0.057 0.000 0.958 335 G HN 0.281 nan 8.290 nan 0.000 0.512 336 A N -0.840 122.029 122.820 0.081 0.000 2.024 336 A HA -0.009 4.308 4.320 -0.006 0.000 0.220 336 A C 1.528 179.179 177.584 0.111 0.000 1.164 336 A CA 1.819 53.910 52.037 0.092 0.000 0.643 336 A CB -0.054 18.990 19.000 0.074 0.000 0.806 336 A HN 0.471 nan 8.150 nan 0.000 0.451 337 D N -0.677 119.792 120.400 0.115 0.000 2.424 337 D HA 0.234 4.871 4.640 -0.006 0.000 0.220 337 D C 0.747 177.167 176.300 0.201 0.000 1.150 337 D CA 0.420 54.506 54.000 0.144 0.000 0.831 337 D CB 0.280 41.151 40.800 0.120 0.000 0.981 337 D HN 0.362 nan 8.370 nan 0.000 0.500 338 G N 0.663 109.576 108.800 0.189 0.000 2.528 338 G HA2 0.532 4.489 3.960 -0.006 0.000 0.289 338 G HA3 0.532 4.489 3.960 -0.006 0.000 0.289 338 G C -0.563 174.524 174.900 0.311 0.000 1.192 338 G CA -0.476 44.741 45.100 0.195 0.000 0.921 338 G HN 0.113 nan 8.290 nan 0.000 0.512 339 F N -0.856 119.162 119.950 0.113 0.000 2.693 339 F HA 0.762 5.284 4.527 -0.007 0.000 0.309 339 F C -0.519 175.340 175.800 0.097 0.000 1.129 339 F CA -1.040 56.963 58.000 0.004 0.000 0.948 339 F CB 1.578 40.508 39.000 -0.117 0.000 1.315 339 F HN 0.796 nan 8.300 nan 0.000 0.447 340 S N 1.700 117.454 115.700 0.090 0.000 2.588 340 S HA 0.883 5.350 4.470 -0.006 0.000 0.275 340 S C -1.349 173.364 174.600 0.189 0.000 1.130 340 S CA -0.752 57.450 58.200 0.004 0.000 0.855 340 S CB 1.907 65.093 63.200 -0.022 0.000 1.116 340 S HN 1.340 nan 8.310 nan 0.000 0.472 341 F N -1.087 118.967 119.950 0.172 0.000 2.593 341 F HA 0.807 5.330 4.527 -0.007 0.000 0.320 341 F C 0.845 176.714 175.800 0.115 0.000 1.060 341 F CA -0.974 57.098 58.000 0.120 0.000 0.940 341 F CB 1.143 40.232 39.000 0.147 0.000 1.268 341 F HN 0.490 nan 8.300 nan 0.000 0.475 342 T N -0.373 114.388 114.554 0.344 0.000 2.953 342 T HA 0.209 4.556 4.350 -0.006 0.000 0.247 342 T C 0.478 175.389 174.700 0.352 0.000 1.029 342 T CA 0.608 62.861 62.100 0.255 0.000 1.144 342 T CB -0.113 68.836 68.868 0.136 0.000 0.870 342 T HN 0.446 nan 8.240 nan 0.000 0.446 343 R N 1.143 121.825 120.500 0.303 0.000 2.439 343 R HA 0.668 5.005 4.340 -0.006 0.000 0.310 343 R C -0.689 175.568 176.300 -0.072 0.000 0.955 343 R CA -0.554 55.636 56.100 0.150 0.000 0.853 343 R CB 1.474 31.804 30.300 0.051 0.000 1.171 343 R HN 0.252 nan 8.270 nan 0.000 0.449 344 A N 1.738 124.341 122.820 -0.361 0.000 2.566 344 A HA 0.353 4.670 4.320 -0.006 0.000 0.245 344 A C 1.394 178.729 177.584 -0.416 0.000 1.056 344 A CA 1.148 52.654 52.037 -0.885 0.000 0.757 344 A CB -0.449 18.198 19.000 -0.588 0.000 0.979 344 A HN 1.018 nan 8.150 nan 0.000 0.508 345 G N 1.693 110.262 108.800 -0.384 0.000 2.234 345 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.260 345 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.260 345 G C 0.094 174.929 174.900 -0.107 0.000 0.987 345 G CA 0.549 45.540 45.100 -0.182 0.000 0.625 345 G HN 1.039 nan 8.290 nan 0.000 0.532 346 D N 0.161 120.507 120.400 -0.090 0.000 2.232 346 D HA 0.536 5.173 4.640 -0.006 0.000 0.242 346 D C 1.227 177.526 176.300 -0.001 0.000 1.093 346 D CA -0.470 53.509 54.000 -0.035 0.000 0.845 346 D CB 1.416 42.204 40.800 -0.018 0.000 1.124 346 D HN 0.104 nan 8.370 nan 0.000 0.467 347 E N 2.309 122.508 120.200 -0.002 0.000 2.106 347 E HA -0.097 4.250 4.350 -0.006 0.000 0.192 347 E C -0.360 176.241 176.600 0.001 0.000 0.984 347 E CA 0.716 57.130 56.400 0.023 0.000 0.806 347 E CB 0.027 29.728 29.700 0.001 0.000 0.750 347 E HN 0.455 nan 8.360 nan 0.000 0.458 348 D N -0.148 120.243 120.400 -0.016 0.000 2.450 348 D HA 0.252 4.888 4.640 -0.006 0.000 0.247 348 D C 0.885 177.151 176.300 -0.056 0.000 1.162 348 D CA 1.328 55.308 54.000 -0.033 0.000 0.879 348 D CB 0.674 41.462 40.800 -0.019 0.000 1.163 348 D HN 0.368 nan 8.370 nan 0.000 0.472 349 G N 1.731 110.456 108.800 -0.125 0.000 2.148 349 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.254 349 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.254 349 G C 0.444 175.096 174.900 -0.413 0.000 0.981 349 G CA 0.340 45.319 45.100 -0.201 0.000 0.670 349 G HN 0.503 nan 8.290 nan 0.000 0.528 350 S N -0.772 114.692 115.700 -0.393 0.000 2.654 350 S HA 0.792 5.259 4.470 -0.006 0.000 0.283 350 S C -0.732 173.428 174.600 -0.734 0.000 1.180 350 S CA -0.361 57.607 58.200 -0.386 0.000 1.021 350 S CB 1.033 64.205 63.200 -0.047 0.000 1.018 350 S HN 0.331 nan 8.310 nan 0.000 0.532 351 Y N 0.968 121.219 120.300 -0.082 0.000 2.391 351 Y HA 0.426 4.978 4.550 0.003 0.000 0.341 351 Y C 0.170 175.952 175.900 -0.197 0.000 0.965 351 Y CA -0.745 57.328 58.100 -0.045 0.000 1.067 351 Y CB 1.236 39.704 38.460 0.014 0.000 1.199 351 Y HN 0.592 nan 8.280 nan 0.000 0.450 352 H N 1.493 120.718 119.070 0.259 0.000 2.658 352 H HA 0.386 4.936 4.556 -0.010 0.000 0.337 352 H C 0.757 176.191 175.328 0.177 0.000 1.009 352 H CA -0.404 55.772 56.048 0.213 0.000 1.231 352 H CB 1.957 31.789 29.762 0.117 0.000 1.508 352 H HN 0.952 nan 8.280 nan 0.000 0.517 353 G N 3.318 112.275 108.800 0.261 0.000 2.168 353 G HA2 -0.263 3.694 3.960 -0.006 0.000 0.257 353 G HA3 -0.263 3.694 3.960 -0.006 0.000 0.257 353 G C 0.102 175.094 174.900 0.154 0.000 0.997 353 G CA 0.989 46.199 45.100 0.184 0.000 0.708 353 G HN 0.796 nan 8.290 nan 0.000 0.520 354 Q N -2.264 117.634 119.800 0.163 0.000 2.738 354 Q HA 0.784 5.121 4.340 -0.006 0.000 0.301 354 Q C -0.239 175.822 176.000 0.102 0.000 0.901 354 Q CA -0.537 55.344 55.803 0.130 0.000 0.756 354 Q CB 0.551 29.369 28.738 0.133 0.000 1.463 354 Q HN 1.340 nan 8.270 nan 0.000 0.432 355 A N 1.005 123.858 122.820 0.055 0.000 2.246 355 A HA 0.664 4.980 4.320 -0.006 0.000 0.291 355 A C 0.210 177.632 177.584 -0.271 0.000 1.103 355 A CA 0.032 52.047 52.037 -0.035 0.000 0.844 355 A CB 0.480 19.500 19.000 0.034 0.000 1.136 355 A HN 0.852 nan 8.150 nan 0.000 0.500 356 S N -0.152 115.234 115.700 -0.524 0.000 2.596 356 S HA 0.374 4.841 4.470 -0.006 0.000 0.260 356 S C 0.178 174.515 174.600 -0.439 0.000 1.336 356 S CA 0.258 57.801 58.200 -1.094 0.000 0.993 356 S CB 0.544 63.285 63.200 -0.766 0.000 0.923 356 S HN 0.774 nan 8.310 nan 0.000 0.567 357 K N -0.324 119.856 120.400 -0.366 0.000 3.553 357 K HA -0.168 4.148 4.320 -0.006 0.000 0.303 357 K C 0.928 177.367 176.600 -0.268 0.000 1.327 357 K CA 1.320 57.523 56.287 -0.141 0.000 0.983 357 K CB -2.166 30.327 32.500 -0.011 0.000 1.275 357 K HN 1.918 nan 8.250 nan 0.000 0.453 358 G N -0.153 108.496 108.800 -0.252 0.000 2.192 358 G HA2 -0.184 3.773 3.960 -0.006 0.000 0.193 358 G HA3 -0.184 3.773 3.960 -0.006 0.000 0.193 358 G C -0.125 174.559 174.900 -0.360 0.000 0.999 358 G CA -0.046 44.876 45.100 -0.296 0.000 0.659 358 G HN 0.090 nan 8.290 nan 0.000 0.503 359 F N 1.555 121.494 119.950 -0.018 0.000 2.425 359 F HA 0.690 5.215 4.527 -0.003 0.000 0.331 359 F C 0.746 176.550 175.800 0.006 0.000 1.085 359 F CA -0.528 57.470 58.000 -0.004 0.000 1.028 359 F CB 1.522 40.513 39.000 -0.015 0.000 1.177 359 F HN 0.267 nan 8.300 nan 0.000 0.487 360 K N 1.709 122.247 120.400 0.231 0.000 2.258 360 K HA 0.700 5.017 4.320 -0.006 0.000 0.236 360 K C -1.083 175.593 176.600 0.127 0.000 1.008 360 K CA -0.851 55.526 56.287 0.149 0.000 0.869 360 K CB 1.271 33.839 32.500 0.113 0.000 1.171 360 K HN 0.566 nan 8.250 nan 0.000 0.447 361 L N 1.894 123.172 121.223 0.092 0.000 2.490 361 L HA 0.134 4.471 4.340 -0.006 0.000 0.274 361 L C 1.035 177.940 176.870 0.057 0.000 1.201 361 L CA -0.053 54.828 54.840 0.069 0.000 0.869 361 L CB 0.173 42.272 42.059 0.066 0.000 1.123 361 L HN 0.929 nan 8.230 nan 0.000 0.484 362 G N 0.000 108.822 108.800 0.037 0.000 5.446 362 G HA2 0.000 3.957 3.960 -0.006 0.000 0.244 362 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 362 G CA 0.000 45.117 45.100 0.029 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925