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 2ig9_1_C 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 -0.021 0.000 1.382 4 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 4 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 5 I N 5.974 126.535 120.570 -0.015 0.000 2.494 5 I HA 0.091 4.262 4.170 0.002 0.000 0.289 5 I C -2.153 173.960 176.117 -0.006 0.000 1.106 5 I CA -1.364 59.923 61.300 -0.021 0.000 1.369 5 I CB 0.179 38.169 38.000 -0.016 0.000 1.410 5 I HN -0.016 nan 8.210 nan 0.000 0.523 6 P HA 0.060 nan 4.420 nan 0.000 0.274 6 P C -0.817 176.449 177.300 -0.057 0.000 1.231 6 P CA -0.705 62.370 63.100 -0.043 0.000 0.790 6 P CB 0.729 32.392 31.700 -0.061 0.000 0.951 7 K N 3.426 123.800 120.400 -0.044 0.000 2.315 7 K HA 0.239 4.561 4.320 0.002 0.000 0.291 7 K C -2.056 174.476 176.600 -0.113 0.000 1.074 7 K CA -1.430 54.827 56.287 -0.051 0.000 0.936 7 K CB -0.720 31.773 32.500 -0.010 0.000 1.049 7 K HN 0.276 nan 8.250 nan 0.000 0.471 8 P HA -0.091 nan 4.420 nan 0.000 0.269 8 P C 0.368 177.598 177.300 -0.117 0.000 1.217 8 P CA -0.452 62.481 63.100 -0.279 0.000 0.783 8 P CB 0.778 32.078 31.700 -0.668 0.000 0.898 9 V N 0.437 120.300 119.914 -0.086 0.000 2.591 9 V HA -0.056 4.065 4.120 0.002 0.000 0.249 9 V C 1.190 177.282 176.094 -0.004 0.000 1.053 9 V CA 1.417 63.696 62.300 -0.034 0.000 1.068 9 V CB -1.099 30.705 31.823 -0.032 0.000 0.689 9 V HN 0.658 nan 8.190 nan 0.000 0.462 10 A N 2.608 125.424 122.820 -0.006 0.000 2.477 10 A HA 0.376 4.698 4.320 0.002 0.000 0.246 10 A C -2.029 175.648 177.584 0.154 0.000 1.078 10 A CA -0.810 51.260 52.037 0.056 0.000 0.770 10 A CB -0.435 18.598 19.000 0.056 0.000 1.011 10 A HN 0.298 nan 8.150 nan 0.000 0.494 11 P HA 0.307 nan 4.420 nan 0.000 0.275 11 P C -0.038 177.252 177.300 -0.016 0.000 1.227 11 P CA 0.041 63.170 63.100 0.047 0.000 0.781 11 P CB 0.881 32.575 31.700 -0.010 0.000 0.906 12 A N 6.082 128.787 122.820 -0.191 0.000 2.520 12 A HA 0.271 4.592 4.320 0.002 0.000 0.235 12 A C -1.755 175.576 177.584 -0.422 0.000 1.065 12 A CA -0.874 50.763 52.037 -0.666 0.000 0.764 12 A CB -1.434 17.163 19.000 -0.672 0.000 1.002 12 A HN 0.463 nan 8.150 nan 0.000 0.502 13 P HA 0.005 nan 4.420 nan 0.000 0.266 13 P C -0.659 176.488 177.300 -0.254 0.000 1.195 13 P CA -0.033 62.887 63.100 -0.300 0.000 0.768 13 P CB 0.444 31.930 31.700 -0.357 0.000 0.838 14 D N 3.108 123.408 120.400 -0.166 0.000 2.359 14 D HA 0.143 4.784 4.640 0.002 0.000 0.250 14 D C -0.069 176.158 176.300 -0.122 0.000 1.264 14 D CA -0.131 53.781 54.000 -0.148 0.000 0.911 14 D CB -0.487 40.251 40.800 -0.103 0.000 1.056 14 D HN 0.208 nan 8.370 nan 0.000 0.499 15 I N 4.971 125.428 120.570 -0.188 0.000 2.371 15 I HA 0.033 4.205 4.170 0.002 0.000 0.290 15 I C 1.609 177.635 176.117 -0.152 0.000 1.028 15 I CA -0.559 60.645 61.300 -0.159 0.000 1.345 15 I CB 1.533 39.342 38.000 -0.319 0.000 1.407 15 I HN 0.310 nan 8.210 nan 0.000 0.501 16 L N 6.268 127.454 121.223 -0.061 0.000 2.102 16 L HA 0.135 4.476 4.340 0.002 0.000 0.202 16 L C 0.628 177.482 176.870 -0.026 0.000 1.076 16 L CA 0.739 55.558 54.840 -0.034 0.000 0.761 16 L CB -0.115 41.945 42.059 0.002 0.000 0.921 16 L HN 0.709 nan 8.230 nan 0.000 0.444 17 R N -1.727 118.780 120.500 0.012 0.000 3.033 17 R HA 0.229 4.571 4.340 0.002 0.000 0.284 17 R C -0.832 175.525 176.300 0.095 0.000 0.997 17 R CA -0.825 55.300 56.100 0.042 0.000 0.851 17 R CB -0.080 30.213 30.300 -0.012 0.000 1.297 17 R HN 0.034 nan 8.270 nan 0.000 0.518 18 C N -0.009 119.279 119.300 -0.020 0.000 2.703 18 C HA 0.776 5.237 4.460 0.002 0.000 0.411 18 C C 1.283 176.092 174.990 -0.301 0.000 1.290 18 C CA 0.381 59.157 59.018 -0.405 0.000 2.054 18 C CB 0.374 27.519 27.740 -0.993 0.000 2.732 18 C HN 0.976 nan 8.230 nan 0.000 0.650 19 A N 1.751 124.435 122.820 -0.228 0.000 1.878 19 A HA 0.582 4.903 4.320 0.002 0.000 0.201 19 A C 0.164 177.836 177.584 0.147 0.000 1.684 19 A CA 0.603 52.640 52.037 0.001 0.000 1.113 19 A CB 0.093 19.213 19.000 0.201 0.000 1.131 19 A HN 1.697 nan 8.150 nan 0.000 0.472 20 Y N -2.885 117.458 120.300 0.072 0.000 2.677 20 Y HA 0.736 5.287 4.550 0.002 0.000 0.334 20 Y C -0.866 175.098 175.900 0.106 0.000 1.196 20 Y CA -1.108 57.058 58.100 0.111 0.000 1.059 20 Y CB 0.616 39.180 38.460 0.172 0.000 1.315 20 Y HN 0.446 nan 8.280 nan 0.000 0.455 21 A N 1.805 124.749 122.820 0.207 0.000 2.342 21 A HA 0.597 4.918 4.320 0.002 0.000 0.323 21 A C -1.250 176.385 177.584 0.085 0.000 1.125 21 A CA -0.770 51.221 52.037 -0.078 0.000 0.785 21 A CB 1.515 20.446 19.000 -0.115 0.000 1.221 21 A HN 0.781 nan 8.150 nan 0.000 0.463 22 E N 2.491 122.670 120.200 -0.035 0.000 2.109 22 E HA 0.549 4.900 4.350 0.002 0.000 0.278 22 E C -1.489 175.018 176.600 -0.157 0.000 0.954 22 E CA -0.286 56.081 56.400 -0.055 0.000 0.779 22 E CB 0.678 30.379 29.700 0.001 0.000 1.093 22 E HN 0.632 nan 8.360 nan 0.000 0.401 23 L N 4.495 125.604 121.223 -0.190 0.000 2.341 23 L HA 0.428 4.769 4.340 0.002 0.000 0.278 23 L C -0.485 176.304 176.870 -0.135 0.000 1.005 23 L CA -1.186 53.506 54.840 -0.246 0.000 0.818 23 L CB 1.937 43.776 42.059 -0.366 0.000 1.259 23 L HN 0.349 nan 8.230 nan 0.000 0.418 24 V N 3.874 123.752 119.914 -0.060 0.000 2.530 24 V HA 0.315 4.436 4.120 0.002 0.000 0.282 24 V C 0.142 176.316 176.094 0.134 0.000 1.048 24 V CA -0.480 61.832 62.300 0.021 0.000 0.997 24 V CB 1.537 33.372 31.823 0.020 0.000 0.987 24 V HN 0.536 nan 8.190 nan 0.000 0.477 25 V N 1.708 121.671 119.914 0.082 0.000 2.823 25 V HA 0.601 4.722 4.120 0.002 0.000 0.312 25 V C 0.767 176.886 176.094 0.042 0.000 1.072 25 V CA 0.158 62.517 62.300 0.098 0.000 0.937 25 V CB 1.538 33.425 31.823 0.106 0.000 1.013 25 V HN 0.848 nan 8.190 nan 0.000 0.430 26 T N -1.705 112.862 114.554 0.021 0.000 2.937 26 T HA 0.046 4.397 4.350 0.002 0.000 0.260 26 T C 0.538 175.241 174.700 0.005 0.000 1.051 26 T CA 1.355 63.456 62.100 0.002 0.000 1.141 26 T CB -0.113 68.743 68.868 -0.019 0.000 0.879 26 T HN 0.807 nan 8.240 nan 0.000 0.459 27 D N 0.486 120.892 120.400 0.010 0.000 2.446 27 D HA 0.254 4.896 4.640 0.002 0.000 0.251 27 D C 0.697 177.014 176.300 0.029 0.000 1.137 27 D CA -0.585 53.422 54.000 0.013 0.000 0.890 27 D CB 1.528 42.330 40.800 0.003 0.000 1.071 27 D HN 0.050 nan 8.370 nan 0.000 0.528 28 L N 4.495 125.734 121.223 0.027 0.000 2.042 28 L HA -0.083 4.258 4.340 0.002 0.000 0.210 28 L C 2.134 179.031 176.870 0.046 0.000 1.076 28 L CA 2.330 57.191 54.840 0.035 0.000 0.749 28 L CB -0.375 41.696 42.059 0.021 0.000 0.893 28 L HN 0.501 nan 8.230 nan 0.000 0.432 29 A N -0.998 121.842 122.820 0.033 0.000 1.898 29 A HA -0.218 4.103 4.320 0.002 0.000 0.216 29 A C 2.355 179.967 177.584 0.047 0.000 1.181 29 A CA 1.808 53.865 52.037 0.033 0.000 0.620 29 A CB -0.467 18.545 19.000 0.019 0.000 0.819 29 A HN 0.450 nan 8.150 nan 0.000 0.442 30 K N -0.068 120.358 120.400 0.043 0.000 2.057 30 K HA -0.097 4.224 4.320 0.002 0.000 0.207 30 K C 2.382 179.037 176.600 0.092 0.000 1.049 30 K CA 1.582 57.897 56.287 0.047 0.000 0.931 30 K CB -0.202 32.308 32.500 0.018 0.000 0.714 30 K HN 0.447 nan 8.250 nan 0.000 0.440 31 S N 0.677 116.449 115.700 0.120 0.000 2.368 31 S HA -0.148 4.323 4.470 0.002 0.000 0.225 31 S C 1.865 176.650 174.600 0.309 0.000 1.030 31 S CA 1.020 59.366 58.200 0.243 0.000 0.999 31 S CB -0.184 63.163 63.200 0.244 0.000 0.844 31 S HN 0.297 nan 8.310 nan 0.000 0.459 32 R N 1.508 122.115 120.500 0.178 0.000 2.083 32 R HA -0.166 4.175 4.340 0.002 0.000 0.237 32 R C 2.173 178.544 176.300 0.118 0.000 1.137 32 R CA 1.856 58.039 56.100 0.137 0.000 0.951 32 R CB -0.452 29.888 30.300 0.066 0.000 0.851 32 R HN 0.385 nan 8.270 nan 0.000 0.434 33 N N -0.435 118.322 118.700 0.095 0.000 2.149 33 N HA -0.218 4.523 4.740 0.002 0.000 0.188 33 N C 1.534 177.082 175.510 0.064 0.000 1.019 33 N CA 1.568 54.655 53.050 0.061 0.000 0.857 33 N CB -0.251 38.269 38.487 0.055 0.000 0.997 33 N HN 0.220 nan 8.380 nan 0.000 0.426 34 F N -0.284 119.622 119.950 -0.073 0.000 2.084 34 F HA -0.058 4.470 4.527 0.002 0.000 0.296 34 F C 1.478 177.132 175.800 -0.244 0.000 1.111 34 F CA 1.399 59.276 58.000 -0.204 0.000 1.224 34 F CB -0.559 38.238 39.000 -0.339 0.000 0.991 34 F HN 0.087 nan 8.300 nan 0.000 0.471 35 Y N -0.939 119.369 120.300 0.014 0.000 2.395 35 Y HA -0.053 4.498 4.550 0.002 0.000 0.293 35 Y C 2.181 177.960 175.900 -0.201 0.000 1.123 35 Y CA 1.183 59.204 58.100 -0.132 0.000 1.227 35 Y CB -0.543 37.912 38.460 -0.008 0.000 1.012 35 Y HN -0.079 nan 8.280 nan 0.000 0.552 36 V N -0.842 119.068 119.914 -0.006 0.000 2.484 36 V HA -0.113 4.008 4.120 0.002 0.000 0.236 36 V C 1.646 177.666 176.094 -0.124 0.000 1.062 36 V CA 1.388 63.643 62.300 -0.075 0.000 1.081 36 V CB -0.364 31.439 31.823 -0.032 0.000 0.751 36 V HN 0.181 nan 8.190 nan 0.000 0.484 37 D N 0.468 120.812 120.400 -0.093 0.000 2.097 37 D HA -0.100 4.541 4.640 0.002 0.000 0.197 37 D C 2.132 178.346 176.300 -0.142 0.000 0.984 37 D CA 1.335 55.278 54.000 -0.095 0.000 0.826 37 D CB -0.065 40.703 40.800 -0.053 0.000 0.973 37 D HN 0.279 nan 8.370 nan 0.000 0.460 38 V N 1.019 120.812 119.914 -0.200 0.000 2.302 38 V HA -0.109 4.013 4.120 0.002 0.000 0.243 38 V C 2.493 178.385 176.094 -0.336 0.000 1.036 38 V CA 1.024 63.160 62.300 -0.275 0.000 1.020 38 V CB -0.283 31.312 31.823 -0.380 0.000 0.657 38 V HN 0.135 nan 8.190 nan 0.000 0.453 39 L N 0.101 121.066 121.223 -0.431 0.000 2.446 39 L HA 0.298 4.639 4.340 0.002 0.000 0.219 39 L C 1.727 178.406 176.870 -0.319 0.000 1.116 39 L CA 0.883 55.480 54.840 -0.404 0.000 0.844 39 L CB -0.407 41.352 42.059 -0.500 0.000 0.970 39 L HN 0.616 nan 8.230 nan 0.000 0.457 40 G N 1.049 109.675 108.800 -0.290 0.000 2.160 40 G HA2 -0.279 3.682 3.960 0.002 0.000 0.251 40 G HA3 -0.279 3.682 3.960 0.002 0.000 0.251 40 G C 0.243 174.875 174.900 -0.446 0.000 1.008 40 G CA -0.084 44.825 45.100 -0.318 0.000 0.724 40 G HN 0.217 nan 8.290 nan 0.000 0.514 41 L N 0.682 121.696 121.223 -0.348 0.000 2.473 41 L HA 0.324 4.665 4.340 0.002 0.000 0.268 41 L C 0.972 177.620 176.870 -0.370 0.000 1.215 41 L CA -0.492 54.152 54.840 -0.326 0.000 0.823 41 L CB 0.378 42.314 42.059 -0.205 0.000 1.099 41 L HN 0.202 nan 8.230 nan 0.000 0.483 42 H N 1.174 120.237 119.070 -0.012 0.000 2.488 42 H HA 0.231 4.788 4.556 0.002 0.000 0.322 42 H C -0.631 174.698 175.328 0.002 0.000 1.078 42 H CA -0.707 55.347 56.048 0.009 0.000 1.260 42 H CB 1.558 31.340 29.762 0.035 0.000 1.425 42 H HN 0.207 nan 8.280 nan 0.000 0.471 43 V N 3.433 123.399 119.914 0.086 0.000 2.479 43 V HA -0.065 4.056 4.120 0.002 0.000 0.281 43 V C 1.124 177.249 176.094 0.051 0.000 1.031 43 V CA 0.297 62.631 62.300 0.057 0.000 1.038 43 V CB 0.951 32.791 31.823 0.028 0.000 0.981 43 V HN 0.825 nan 8.190 nan 0.000 0.478 44 S N 3.317 119.036 115.700 0.031 0.000 2.478 44 S HA 0.175 4.646 4.470 0.002 0.000 0.222 44 S C -0.129 174.512 174.600 0.068 0.000 1.008 44 S CA 0.417 58.572 58.200 -0.074 0.000 0.928 44 S CB 0.015 62.984 63.200 -0.385 0.000 0.781 44 S HN 0.772 nan 8.310 nan 0.000 0.518 45 Y N 0.792 121.096 120.300 0.007 0.000 2.527 45 Y HA 0.347 4.898 4.550 0.002 0.000 0.328 45 Y C -1.895 174.091 175.900 0.144 0.000 1.216 45 Y CA -1.024 57.094 58.100 0.030 0.000 1.152 45 Y CB 0.557 38.958 38.460 -0.098 0.000 1.342 45 Y HN 0.192 nan 8.280 nan 0.000 0.465 46 E N 3.157 123.039 120.200 -0.530 0.000 2.412 46 E HA 0.650 5.002 4.350 0.002 0.000 0.279 46 E C -1.999 174.361 176.600 -0.400 0.000 0.984 46 E CA -0.910 55.354 56.400 -0.226 0.000 0.788 46 E CB 3.132 32.784 29.700 -0.080 0.000 1.277 46 E HN 0.461 nan 8.360 nan 0.000 0.455 47 D N -0.036 120.307 120.400 -0.095 0.000 3.009 47 D HA 0.072 4.713 4.640 0.002 0.000 0.318 47 D C 0.644 176.945 176.300 0.000 0.000 1.273 47 D CA -0.542 53.426 54.000 -0.053 0.000 1.001 47 D CB -0.050 40.778 40.800 0.047 0.000 1.411 47 D HN 0.458 nan 8.370 nan 0.000 0.577 48 E N -0.202 120.006 120.200 0.014 0.000 2.418 48 E HA -0.083 4.268 4.350 0.002 0.000 0.197 48 E C 0.145 176.760 176.600 0.025 0.000 1.026 48 E CA 0.813 57.222 56.400 0.014 0.000 0.862 48 E CB -0.374 29.334 29.700 0.013 0.000 0.799 48 E HN 0.390 nan 8.360 nan 0.000 0.518 49 N N 0.061 118.787 118.700 0.045 0.000 2.397 49 N HA 0.083 4.824 4.740 0.002 0.000 0.190 49 N C 0.045 175.576 175.510 0.034 0.000 1.099 49 N CA 0.225 53.300 53.050 0.042 0.000 0.876 49 N CB 0.861 39.380 38.487 0.054 0.000 1.143 49 N HN 0.190 nan 8.380 nan 0.000 0.468 50 Q N 0.211 120.049 119.800 0.063 0.000 2.416 50 Q HA 0.562 4.903 4.340 0.002 0.000 0.281 50 Q C -1.145 174.886 176.000 0.051 0.000 1.067 50 Q CA -0.452 55.362 55.803 0.019 0.000 0.809 50 Q CB 3.120 31.893 28.738 0.058 0.000 1.418 50 Q HN 0.006 nan 8.270 nan 0.000 0.411 51 I N 1.709 122.234 120.570 -0.074 0.000 2.466 51 I HA 0.364 4.535 4.170 0.002 0.000 0.289 51 I C -1.306 174.717 176.117 -0.157 0.000 1.026 51 I CA -0.810 60.481 61.300 -0.014 0.000 1.078 51 I CB 1.224 39.206 38.000 -0.030 0.000 1.249 51 I HN 0.538 nan 8.210 nan 0.000 0.429 52 Y N 6.503 126.786 120.300 -0.028 0.000 2.335 52 Y HA 0.600 5.151 4.550 0.002 0.000 0.339 52 Y C -0.188 175.681 175.900 -0.052 0.000 0.987 52 Y CA -0.588 57.464 58.100 -0.081 0.000 1.140 52 Y CB 1.274 39.738 38.460 0.007 0.000 1.173 52 Y HN 0.299 nan 8.280 nan 0.000 0.486 53 L N 5.164 126.415 121.223 0.047 0.000 2.362 53 L HA 0.717 5.058 4.340 0.002 0.000 0.271 53 L C -0.561 176.372 176.870 0.104 0.000 1.002 53 L CA -1.077 53.789 54.840 0.044 0.000 0.818 53 L CB 2.416 44.455 42.059 -0.034 0.000 1.298 53 L HN 0.642 nan 8.230 nan 0.000 0.420 54 R N 0.413 120.978 120.500 0.108 0.000 2.795 54 R HA 0.725 5.066 4.340 0.002 0.000 0.275 54 R C -0.680 175.728 176.300 0.180 0.000 0.981 54 R CA -0.682 55.499 56.100 0.136 0.000 0.917 54 R CB 1.885 32.228 30.300 0.072 0.000 1.202 54 R HN 0.631 nan 8.270 nan 0.000 0.469 55 S N 0.994 116.814 115.700 0.201 0.000 2.655 55 S HA 0.138 4.609 4.470 0.002 0.000 0.265 55 S C 0.653 175.408 174.600 0.259 0.000 1.240 55 S CA -0.721 57.623 58.200 0.240 0.000 0.986 55 S CB 0.387 63.751 63.200 0.273 0.000 0.985 55 S HN 0.612 nan 8.310 nan 0.000 0.562 56 F N 1.160 121.181 119.950 0.118 0.000 2.171 56 F HA 0.037 4.566 4.527 0.002 0.000 0.300 56 F C 2.069 177.896 175.800 0.045 0.000 1.090 56 F CA 1.653 59.679 58.000 0.044 0.000 1.293 56 F CB -0.263 38.807 39.000 0.118 0.000 1.013 56 F HN 0.748 nan 8.300 nan 0.000 0.486 57 E N -0.492 119.776 120.200 0.113 0.000 2.476 57 E HA 0.000 4.351 4.350 0.002 0.000 0.196 57 E C 0.062 176.676 176.600 0.024 0.000 1.029 57 E CA -0.176 56.248 56.400 0.039 0.000 0.896 57 E CB 0.151 29.936 29.700 0.142 0.000 1.012 57 E HN 0.164 nan 8.360 nan 0.000 0.475 58 E N 0.459 120.670 120.200 0.017 0.000 2.338 58 E HA 0.026 4.378 4.350 0.002 0.000 0.272 58 E C 0.084 176.675 176.600 -0.015 0.000 1.029 58 E CA -0.218 56.170 56.400 -0.020 0.000 0.872 58 E CB 0.432 30.110 29.700 -0.037 0.000 1.015 58 E HN 0.141 nan 8.360 nan 0.000 0.417 59 F N 4.394 124.261 119.950 -0.138 0.000 2.694 59 F HA 0.311 4.840 4.527 0.002 0.000 0.292 59 F C 0.651 176.329 175.800 -0.204 0.000 1.121 59 F CA -0.625 57.262 58.000 -0.188 0.000 1.352 59 F CB -0.492 38.347 39.000 -0.268 0.000 1.107 59 F HN 0.366 nan 8.300 nan 0.000 0.597 60 I N -0.734 119.301 120.570 -0.892 0.000 2.945 60 I HA 0.128 4.300 4.170 0.002 0.000 0.292 60 I C 2.083 178.048 176.117 -0.254 0.000 1.093 60 I CA -0.439 60.511 61.300 -0.584 0.000 1.336 60 I CB 0.355 38.007 38.000 -0.581 0.000 1.435 60 I HN 0.129 nan 8.210 nan 0.000 0.593 61 H N 2.872 121.775 119.070 -0.278 0.000 2.353 61 H HA -0.156 4.401 4.556 0.002 0.000 0.298 61 H C -0.142 175.142 175.328 -0.073 0.000 1.103 61 H CA 2.175 58.121 56.048 -0.169 0.000 1.293 61 H CB 0.145 29.801 29.762 -0.176 0.000 1.372 61 H HN 0.825 nan 8.280 nan 0.000 0.501 62 H N -3.126 115.920 119.070 -0.039 0.000 3.003 62 H HA 0.155 4.713 4.556 0.002 0.000 0.327 62 H C -0.667 174.671 175.328 0.017 0.000 1.353 62 H CA -0.568 55.459 56.048 -0.035 0.000 1.142 62 H CB 0.469 30.250 29.762 0.031 0.000 1.864 62 H HN 0.049 nan 8.280 nan 0.000 0.529 63 N N -0.189 118.657 118.700 0.244 0.000 2.197 63 N HA 0.218 4.959 4.740 0.002 0.000 0.201 63 N C -0.649 175.082 175.510 0.369 0.000 1.148 63 N CA -0.008 53.220 53.050 0.296 0.000 0.883 63 N CB 1.132 39.798 38.487 0.298 0.000 1.012 63 N HN 0.258 nan 8.380 nan 0.000 0.507 64 L N 0.642 122.034 121.223 0.281 0.000 2.565 64 L HA 0.468 4.809 4.340 0.002 0.000 0.261 64 L C -1.863 174.915 176.870 -0.154 0.000 0.932 64 L CA -0.784 54.127 54.840 0.118 0.000 0.878 64 L CB 1.930 44.059 42.059 0.118 0.000 1.333 64 L HN -0.286 nan 8.230 nan 0.000 0.409 65 V N 5.697 125.445 119.914 -0.277 0.000 2.409 65 V HA 0.512 4.633 4.120 0.002 0.000 0.291 65 V C -0.255 175.606 176.094 -0.388 0.000 1.020 65 V CA -0.558 61.402 62.300 -0.567 0.000 0.848 65 V CB 1.611 32.970 31.823 -0.773 0.000 0.990 65 V HN 0.592 nan 8.190 nan 0.000 0.430 66 L N 4.260 125.260 121.223 -0.371 0.000 2.272 66 L HA 0.614 4.955 4.340 0.002 0.000 0.289 66 L C 0.093 176.844 176.870 -0.197 0.000 1.032 66 L CA -0.049 54.648 54.840 -0.240 0.000 0.810 66 L CB 1.544 43.496 42.059 -0.178 0.000 1.205 66 L HN 0.581 nan 8.230 nan 0.000 0.422 67 T N 2.800 117.274 114.554 -0.133 0.000 2.809 67 T HA 0.198 4.549 4.350 0.002 0.000 0.284 67 T C -0.176 174.504 174.700 -0.033 0.000 0.992 67 T CA -0.670 61.378 62.100 -0.087 0.000 0.957 67 T CB 1.519 70.336 68.868 -0.085 0.000 0.942 67 T HN 0.410 nan 8.240 nan 0.000 0.439 68 K N 2.298 122.689 120.400 -0.015 0.000 2.451 68 K HA 0.442 4.763 4.320 0.002 0.000 0.280 68 K C 0.254 176.856 176.600 0.003 0.000 1.020 68 K CA 0.044 56.332 56.287 0.002 0.000 1.008 68 K CB 0.133 32.638 32.500 0.007 0.000 0.917 68 K HN 0.838 nan 8.250 nan 0.000 0.478 69 G N 3.434 112.238 108.800 0.006 0.000 2.660 69 G HA2 0.301 4.262 3.960 0.002 0.000 0.290 69 G HA3 0.301 4.262 3.960 0.002 0.000 0.290 69 G C -2.352 172.550 174.900 0.003 0.000 1.432 69 G CA -0.958 44.145 45.100 0.005 0.000 0.807 69 G HN 0.442 nan 8.290 nan 0.000 0.485 70 P HA 0.039 nan 4.420 nan 0.000 0.217 70 P C 0.370 177.664 177.300 -0.010 0.000 1.151 70 P CA 0.710 63.806 63.100 -0.006 0.000 0.828 70 P CB 0.425 32.121 31.700 -0.007 0.000 0.788 71 V N 0.738 120.647 119.914 -0.008 0.000 2.407 71 V HA 0.524 4.645 4.120 0.002 0.000 0.291 71 V C 0.262 176.358 176.094 0.004 0.000 1.018 71 V CA -1.476 60.816 62.300 -0.012 0.000 0.842 71 V CB 1.099 32.912 31.823 -0.017 0.000 0.996 71 V HN 0.105 nan 8.190 nan 0.000 0.426 72 A N 4.137 126.955 122.820 -0.003 0.000 2.548 72 A HA 0.697 5.018 4.320 0.002 0.000 0.247 72 A C 0.514 178.161 177.584 0.104 0.000 1.067 72 A CA 0.886 52.947 52.037 0.040 0.000 0.757 72 A CB -0.091 18.835 19.000 -0.123 0.000 0.996 72 A HN 1.898 nan 8.150 nan 0.000 0.504 73 A N 1.931 124.895 122.820 0.240 0.000 2.549 73 A HA 0.528 4.849 4.320 0.002 0.000 0.291 73 A C -0.992 176.612 177.584 0.033 0.000 1.034 73 A CA -0.654 51.485 52.037 0.170 0.000 0.655 73 A CB 0.166 19.187 19.000 0.036 0.000 1.299 73 A HN 1.838 nan 8.150 nan 0.000 0.427 74 L N 0.920 122.118 121.223 -0.041 0.000 2.410 74 L HA 0.453 4.795 4.340 0.002 0.000 0.273 74 L C 1.176 177.982 176.870 -0.106 0.000 1.144 74 L CA 0.689 55.452 54.840 -0.130 0.000 0.863 74 L CB 0.498 42.488 42.059 -0.115 0.000 1.140 74 L HN 0.864 nan 8.230 nan 0.000 0.463 75 K N 3.779 124.104 120.400 -0.125 0.000 2.276 75 K HA 0.467 4.788 4.320 0.002 0.000 0.198 75 K C -0.217 176.297 176.600 -0.142 0.000 1.052 75 K CA 0.621 56.843 56.287 -0.107 0.000 0.984 75 K CB 0.394 32.846 32.500 -0.081 0.000 0.836 75 K HN 0.745 nan 8.250 nan 0.000 0.490 76 A N 1.279 123.985 122.820 -0.191 0.000 2.555 76 A HA 0.422 4.743 4.320 0.002 0.000 0.297 76 A C -1.281 176.049 177.584 -0.424 0.000 1.060 76 A CA -0.968 50.912 52.037 -0.261 0.000 0.710 76 A CB 0.870 19.709 19.000 -0.269 0.000 1.282 76 A HN 0.210 nan 8.150 nan 0.000 0.399 77 M N 1.767 121.055 119.600 -0.520 0.000 2.149 77 M HA 0.775 5.256 4.480 0.002 0.000 0.342 77 M C -0.118 175.640 176.300 -0.903 0.000 1.068 77 M CA -0.490 54.218 55.300 -0.987 0.000 0.991 77 M CB 1.578 33.324 32.600 -1.423 0.000 1.596 77 M HN 0.922 nan 8.290 nan 0.000 0.439 78 A N 3.847 126.101 122.820 -0.943 0.000 2.317 78 A HA 0.903 5.224 4.320 0.002 0.000 0.327 78 A C -1.434 175.754 177.584 -0.659 0.000 1.178 78 A CA -0.530 51.053 52.037 -0.756 0.000 0.817 78 A CB 0.684 19.057 19.000 -1.045 0.000 1.189 78 A HN 0.813 nan 8.150 nan 0.000 0.489 79 F N 0.870 120.624 119.950 -0.327 0.000 2.495 79 F HA 0.561 5.089 4.527 0.002 0.000 0.327 79 F C 0.638 176.223 175.800 -0.359 0.000 1.103 79 F CA -0.502 57.348 58.000 -0.250 0.000 0.949 79 F CB 1.930 40.782 39.000 -0.247 0.000 1.142 79 F HN 0.645 nan 8.300 nan 0.000 0.457 80 R N 2.428 122.758 120.500 -0.283 0.000 2.357 80 R HA 0.653 4.994 4.340 0.002 0.000 0.296 80 R C -0.866 175.310 176.300 -0.206 0.000 1.052 80 R CA -0.547 55.150 56.100 -0.671 0.000 0.988 80 R CB 1.019 30.983 30.300 -0.559 0.000 1.025 80 R HN 0.636 nan 8.270 nan 0.000 0.469 81 V N 1.688 121.527 119.914 -0.124 0.000 2.975 81 V HA 0.417 4.538 4.120 0.002 0.000 0.318 81 V C 1.304 177.483 176.094 0.142 0.000 1.077 81 V CA -0.826 61.500 62.300 0.042 0.000 1.000 81 V CB 1.761 33.638 31.823 0.090 0.000 1.066 81 V HN 0.918 nan 8.190 nan 0.000 0.452 82 R N 0.770 121.320 120.500 0.082 0.000 2.081 82 R HA -0.013 4.328 4.340 0.002 0.000 0.235 82 R C 0.915 177.211 176.300 -0.006 0.000 1.131 82 R CA 1.869 58.026 56.100 0.095 0.000 0.960 82 R CB -0.110 30.193 30.300 0.005 0.000 0.856 82 R HN 1.065 nan 8.270 nan 0.000 0.436 83 T N -4.875 109.560 114.554 -0.198 0.000 2.883 83 T HA 0.373 4.724 4.350 0.002 0.000 0.296 83 T C -2.396 172.016 174.700 -0.479 0.000 1.117 83 T CA -1.981 59.760 62.100 -0.599 0.000 1.006 83 T CB 2.192 70.867 68.868 -0.323 0.000 1.191 83 T HN -0.221 nan 8.240 nan 0.000 0.508 84 P HA -0.045 nan 4.420 nan 0.000 0.218 84 P C 0.980 178.257 177.300 -0.038 0.000 1.148 84 P CA 1.095 64.118 63.100 -0.128 0.000 0.822 84 P CB 0.057 31.706 31.700 -0.085 0.000 0.784 85 E N -0.674 119.474 120.200 -0.087 0.000 2.204 85 E HA -0.136 4.215 4.350 0.002 0.000 0.194 85 E C 1.645 178.232 176.600 -0.022 0.000 0.989 85 E CA 0.805 57.180 56.400 -0.041 0.000 0.824 85 E CB -0.936 28.730 29.700 -0.057 0.000 0.756 85 E HN 0.313 nan 8.360 nan 0.000 0.477 86 D N -0.007 120.371 120.400 -0.036 0.000 2.265 86 D HA -0.116 4.525 4.640 0.002 0.000 0.208 86 D C 1.700 178.013 176.300 0.021 0.000 0.977 86 D CA 0.780 54.765 54.000 -0.024 0.000 0.871 86 D CB 0.217 40.999 40.800 -0.030 0.000 0.925 86 D HN 0.104 nan 8.370 nan 0.000 0.485 87 V N 1.429 121.393 119.914 0.084 0.000 2.427 87 V HA -0.183 3.938 4.120 0.002 0.000 0.248 87 V C 2.050 178.209 176.094 0.108 0.000 1.051 87 V CA 1.385 63.772 62.300 0.145 0.000 1.048 87 V CB -0.314 31.636 31.823 0.212 0.000 0.666 87 V HN 0.043 nan 8.190 nan 0.000 0.456 88 D N 0.555 121.000 120.400 0.076 0.000 2.092 88 D HA -0.173 4.468 4.640 0.002 0.000 0.193 88 D C 2.229 178.561 176.300 0.052 0.000 0.994 88 D CA 1.394 55.432 54.000 0.064 0.000 0.828 88 D CB -0.229 40.596 40.800 0.042 0.000 0.963 88 D HN 0.421 nan 8.370 nan 0.000 0.450 89 K N 0.756 121.168 120.400 0.021 0.000 2.059 89 K HA -0.172 4.149 4.320 0.002 0.000 0.212 89 K C 2.178 178.786 176.600 0.013 0.000 1.050 89 K CA 1.374 57.663 56.287 0.004 0.000 0.927 89 K CB -0.191 32.279 32.500 -0.051 0.000 0.714 89 K HN 0.050 nan 8.250 nan 0.000 0.447 90 A N 1.428 124.228 122.820 -0.034 0.000 1.902 90 A HA -0.243 4.078 4.320 0.002 0.000 0.217 90 A C 2.100 179.790 177.584 0.177 0.000 1.181 90 A CA 1.769 53.770 52.037 -0.060 0.000 0.623 90 A CB -0.457 18.395 19.000 -0.246 0.000 0.818 90 A HN 0.437 nan 8.150 nan 0.000 0.443 91 E N -0.246 120.046 120.200 0.154 0.000 2.051 91 E HA -0.110 4.241 4.350 0.002 0.000 0.192 91 E C 2.165 178.867 176.600 0.169 0.000 0.991 91 E CA 1.055 57.562 56.400 0.179 0.000 0.799 91 E CB -0.266 29.519 29.700 0.142 0.000 0.748 91 E HN 0.534 nan 8.360 nan 0.000 0.449 92 A N 0.197 123.093 122.820 0.128 0.000 1.902 92 A HA -0.211 4.111 4.320 0.002 0.000 0.217 92 A C 2.060 179.705 177.584 0.101 0.000 1.181 92 A CA 1.543 53.638 52.037 0.097 0.000 0.623 92 A CB -0.977 18.065 19.000 0.070 0.000 0.818 92 A HN 0.563 nan 8.150 nan 0.000 0.443 93 Y N -1.119 119.168 120.300 -0.022 0.000 2.114 93 Y HA -0.261 4.290 4.550 0.002 0.000 0.284 93 Y C 2.185 178.005 175.900 -0.133 0.000 1.143 93 Y CA 2.216 60.245 58.100 -0.119 0.000 1.135 93 Y CB -0.437 37.891 38.460 -0.219 0.000 0.980 93 Y HN 0.379 nan 8.280 nan 0.000 0.499 94 Y N -0.000 120.384 120.300 0.140 0.000 2.395 94 Y HA -0.147 4.404 4.550 0.002 0.000 0.293 94 Y C 2.537 178.452 175.900 0.024 0.000 1.123 94 Y CA 1.303 59.454 58.100 0.086 0.000 1.227 94 Y CB -0.361 38.196 38.460 0.163 0.000 1.012 94 Y HN 0.215 nan 8.280 nan 0.000 0.552 95 Q N 0.113 120.010 119.800 0.162 0.000 2.084 95 Q HA -0.260 4.082 4.340 0.002 0.000 0.202 95 Q C 2.161 178.171 176.000 0.016 0.000 0.978 95 Q CA 1.778 57.633 55.803 0.086 0.000 0.844 95 Q CB -0.117 28.668 28.738 0.077 0.000 0.898 95 Q HN 0.556 nan 8.270 nan 0.000 0.426 96 E N 0.675 120.853 120.200 -0.037 0.000 2.110 96 E HA -0.190 4.161 4.350 0.002 0.000 0.193 96 E C 1.727 178.256 176.600 -0.119 0.000 0.988 96 E CA 0.712 57.056 56.400 -0.093 0.000 0.804 96 E CB -0.044 29.565 29.700 -0.151 0.000 0.745 96 E HN 0.321 nan 8.360 nan 0.000 0.458 97 L N -0.290 120.841 121.223 -0.154 0.000 2.549 97 L HA 0.006 4.347 4.340 0.002 0.000 0.229 97 L C 1.488 178.329 176.870 -0.048 0.000 1.158 97 L CA 0.630 55.391 54.840 -0.133 0.000 0.842 97 L CB -0.229 41.738 42.059 -0.153 0.000 0.952 97 L HN 0.510 nan 8.230 nan 0.000 0.452 98 G N -0.993 107.798 108.800 -0.015 0.000 2.147 98 G HA2 -0.262 3.699 3.960 0.002 0.000 0.244 98 G HA3 -0.262 3.699 3.960 0.002 0.000 0.244 98 G C 0.199 175.115 174.900 0.026 0.000 1.005 98 G CA -0.004 45.096 45.100 0.001 0.000 0.713 98 G HN 0.329 nan 8.290 nan 0.000 0.515 99 C N 0.292 119.636 119.300 0.074 0.000 2.466 99 C HA 0.606 5.067 4.460 0.002 0.000 0.379 99 C C 1.344 176.381 174.990 0.078 0.000 1.251 99 C CA -0.815 58.258 59.018 0.091 0.000 2.263 99 C CB 0.949 28.803 27.740 0.191 0.000 2.511 99 C HN 0.598 nan 8.230 nan 0.000 0.573 100 R N 1.769 122.297 120.500 0.046 0.000 2.370 100 R HA 0.308 4.649 4.340 0.002 0.000 0.309 100 R C 0.305 176.638 176.300 0.056 0.000 1.059 100 R CA 0.460 56.586 56.100 0.043 0.000 0.981 100 R CB 0.402 30.715 30.300 0.021 0.000 0.972 100 R HN 0.993 nan 8.270 nan 0.000 0.437 101 T N 0.399 115.001 114.554 0.080 0.000 2.940 101 T HA 0.436 4.787 4.350 0.002 0.000 0.288 101 T C -0.620 174.156 174.700 0.128 0.000 1.045 101 T CA -0.878 61.284 62.100 0.103 0.000 1.018 101 T CB 2.058 71.006 68.868 0.133 0.000 1.151 101 T HN 0.641 nan 8.240 nan 0.000 0.529 102 E N 0.331 120.643 120.200 0.186 0.000 2.307 102 E HA 0.429 4.780 4.350 0.002 0.000 0.280 102 E C -1.415 175.398 176.600 0.355 0.000 0.900 102 E CA -0.704 55.848 56.400 0.254 0.000 0.790 102 E CB 1.759 31.654 29.700 0.324 0.000 1.261 102 E HN 0.615 nan 8.360 nan 0.000 0.405 103 R N 3.228 123.863 120.500 0.225 0.000 2.338 103 R HA 0.434 4.775 4.340 0.002 0.000 0.317 103 R C -0.990 175.346 176.300 0.061 0.000 0.968 103 R CA -0.315 55.903 56.100 0.197 0.000 0.849 103 R CB 0.882 31.268 30.300 0.143 0.000 1.128 103 R HN 0.415 nan 8.270 nan 0.000 0.448 104 R N 4.135 124.639 120.500 0.006 0.000 2.435 104 R HA 0.240 4.581 4.340 0.002 0.000 0.308 104 R C 0.250 176.524 176.300 -0.043 0.000 0.975 104 R CA -0.815 55.177 56.100 -0.180 0.000 0.867 104 R CB 1.622 31.543 30.300 -0.632 0.000 1.171 104 R HN 0.532 nan 8.270 nan 0.000 0.470 105 K N 0.899 121.284 120.400 -0.024 0.000 2.280 105 K HA -0.095 4.226 4.320 0.002 0.000 0.202 105 K C 0.083 176.688 176.600 0.008 0.000 1.047 105 K CA 1.197 57.494 56.287 0.017 0.000 0.942 105 K CB 0.357 32.864 32.500 0.012 0.000 0.739 105 K HN 0.526 nan 8.250 nan 0.000 0.457 106 D N -0.244 120.133 120.400 -0.039 0.000 2.479 106 D HA 0.145 4.786 4.640 0.002 0.000 0.218 106 D C 0.396 176.661 176.300 -0.058 0.000 1.177 106 D CA 0.204 54.178 54.000 -0.043 0.000 0.830 106 D CB 1.010 41.775 40.800 -0.058 0.000 1.014 106 D HN 0.220 nan 8.370 nan 0.000 0.503 107 G N 0.309 109.077 108.800 -0.053 0.000 2.662 107 G HA2 -0.244 3.717 3.960 0.002 0.000 0.686 107 G HA3 -0.244 3.717 3.960 0.002 0.000 0.686 107 G C -0.027 174.816 174.900 -0.095 0.000 1.271 107 G CA -0.847 44.258 45.100 0.009 0.000 0.816 107 G HN 0.131 nan 8.290 nan 0.000 0.608 108 F N 0.067 120.039 119.950 0.038 0.000 2.656 108 F HA 0.389 4.917 4.527 0.002 0.000 0.291 108 F C 1.700 177.518 175.800 0.031 0.000 1.122 108 F CA 1.032 59.056 58.000 0.041 0.000 1.427 108 F CB 0.728 39.767 39.000 0.066 0.000 1.125 108 F HN 0.719 nan 8.300 nan 0.000 0.583 109 V N -2.723 117.312 119.914 0.202 0.000 3.040 109 V HA 0.457 4.579 4.120 0.002 0.000 0.312 109 V C -0.449 175.654 176.094 0.015 0.000 1.115 109 V CA -1.811 60.577 62.300 0.146 0.000 0.998 109 V CB 1.572 33.476 31.823 0.135 0.000 1.042 109 V HN -0.117 nan 8.190 nan 0.000 0.433 110 K N 1.318 121.661 120.400 -0.095 0.000 2.469 110 K HA 0.437 4.759 4.320 0.002 0.000 0.274 110 K C 1.210 177.455 176.600 -0.592 0.000 0.983 110 K CA 0.980 56.973 56.287 -0.490 0.000 0.974 110 K CB 0.386 32.323 32.500 -0.937 0.000 0.913 110 K HN 1.693 nan 8.250 nan 0.000 0.493 111 G N 1.509 109.903 108.800 -0.676 0.000 2.179 111 G HA2 -0.208 3.754 3.960 0.002 0.000 0.260 111 G HA3 -0.208 3.754 3.960 0.002 0.000 0.260 111 G C -0.015 174.625 174.900 -0.433 0.000 0.977 111 G CA -0.248 44.340 45.100 -0.854 0.000 0.641 111 G HN 0.425 nan 8.290 nan 0.000 0.533 112 I N 1.175 121.564 120.570 -0.302 0.000 2.433 112 I HA 0.593 4.764 4.170 0.002 0.000 0.292 112 I C 1.263 177.314 176.117 -0.110 0.000 1.001 112 I CA -0.062 61.076 61.300 -0.270 0.000 1.119 112 I CB 0.966 38.775 38.000 -0.319 0.000 1.289 112 I HN 0.106 nan 8.210 nan 0.000 0.438 113 G N 4.011 112.800 108.800 -0.018 0.000 2.975 113 G HA2 0.034 3.995 3.960 0.002 0.000 0.159 113 G HA3 0.034 3.995 3.960 0.002 0.000 0.159 113 G C -0.402 174.571 174.900 0.122 0.000 1.525 113 G CA -0.109 45.019 45.100 0.047 0.000 1.075 113 G HN 0.573 nan 8.290 nan 0.000 0.574 114 D N 0.699 121.195 120.400 0.159 0.000 2.520 114 D HA 0.406 5.047 4.640 0.002 0.000 0.243 114 D C 0.074 176.548 176.300 0.290 0.000 1.160 114 D CA 0.738 54.850 54.000 0.186 0.000 0.877 114 D CB 0.302 41.207 40.800 0.174 0.000 1.150 114 D HN 0.532 nan 8.370 nan 0.000 0.494 115 A N 3.642 126.648 122.820 0.310 0.000 2.515 115 A HA 0.613 4.935 4.320 0.002 0.000 0.298 115 A C -1.628 176.241 177.584 0.476 0.000 1.059 115 A CA -0.867 51.435 52.037 0.441 0.000 0.698 115 A CB 1.446 20.758 19.000 0.519 0.000 1.289 115 A HN 0.563 nan 8.150 nan 0.000 0.404 116 L N 1.573 123.061 121.223 0.443 0.000 2.325 116 L HA 0.674 5.016 4.340 0.002 0.000 0.281 116 L C -0.144 176.891 176.870 0.275 0.000 1.004 116 L CA -0.121 54.956 54.840 0.395 0.000 0.823 116 L CB 1.234 43.499 42.059 0.344 0.000 1.236 116 L HN 0.765 nan 8.230 nan 0.000 0.415 117 R N 3.818 124.388 120.500 0.115 0.000 2.540 117 R HA 0.809 5.150 4.340 0.002 0.000 0.287 117 R C -1.114 175.187 176.300 0.001 0.000 0.980 117 R CA -0.798 55.230 56.100 -0.120 0.000 0.966 117 R CB 2.060 32.005 30.300 -0.591 0.000 1.106 117 R HN 0.579 nan 8.270 nan 0.000 0.480 118 V N -1.385 118.510 119.914 -0.031 0.000 2.876 118 V HA 0.444 4.565 4.120 0.002 0.000 0.312 118 V C -0.548 175.501 176.094 -0.075 0.000 1.085 118 V CA -1.099 61.162 62.300 -0.065 0.000 0.945 118 V CB 2.144 33.814 31.823 -0.255 0.000 1.017 118 V HN 0.715 nan 8.190 nan 0.000 0.428 119 E N 3.436 123.603 120.200 -0.056 0.000 1.996 119 E HA 0.226 4.577 4.350 0.002 0.000 0.280 119 E C -0.554 176.005 176.600 -0.068 0.000 1.092 119 E CA -0.361 55.999 56.400 -0.067 0.000 0.862 119 E CB 0.567 30.233 29.700 -0.056 0.000 1.066 119 E HN 0.907 nan 8.360 nan 0.000 0.396 120 D N 3.463 123.799 120.400 -0.107 0.000 2.371 120 D HA 0.030 4.671 4.640 0.002 0.000 0.242 120 D C -1.752 174.469 176.300 -0.131 0.000 1.218 120 D CA -2.001 51.951 54.000 -0.081 0.000 0.945 120 D CB 0.749 41.425 40.800 -0.207 0.000 1.137 120 D HN 0.033 nan 8.370 nan 0.000 0.464 121 P HA -0.003 nan 4.420 nan 0.000 0.223 121 P C 0.934 178.086 177.300 -0.247 0.000 1.144 121 P CA 0.981 63.909 63.100 -0.287 0.000 0.783 121 P CB 0.075 31.490 31.700 -0.475 0.000 0.771 122 L N -2.890 118.204 121.223 -0.216 0.000 2.607 122 L HA 0.338 4.679 4.340 0.002 0.000 0.228 122 L C 1.357 178.159 176.870 -0.112 0.000 1.123 122 L CA 0.493 55.306 54.840 -0.045 0.000 0.890 122 L CB -0.641 41.523 42.059 0.176 0.000 1.103 122 L HN 0.088 nan 8.230 nan 0.000 0.468 123 G N -0.042 108.655 108.800 -0.171 0.000 2.132 123 G HA2 -0.279 3.682 3.960 0.002 0.000 0.234 123 G HA3 -0.279 3.682 3.960 0.002 0.000 0.234 123 G C -0.036 174.629 174.900 -0.391 0.000 0.989 123 G CA -0.457 44.474 45.100 -0.281 0.000 0.676 123 G HN 0.171 nan 8.290 nan 0.000 0.522 124 F N 1.379 121.214 119.950 -0.192 0.000 2.399 124 F HA 0.527 5.055 4.527 0.002 0.000 0.334 124 F C -1.663 174.046 175.800 -0.152 0.000 1.097 124 F CA -2.487 55.412 58.000 -0.167 0.000 1.076 124 F CB 1.817 40.713 39.000 -0.173 0.000 1.162 124 F HN -0.143 nan 8.300 nan 0.000 0.495 125 P HA 0.074 nan 4.420 nan 0.000 0.274 125 P C -1.219 176.148 177.300 0.110 0.000 1.470 125 P CA -0.019 63.088 63.100 0.012 0.000 1.001 125 P CB -0.133 31.525 31.700 -0.069 0.000 1.332 126 Y N 1.463 121.705 120.300 -0.096 0.000 2.301 126 Y HA 0.397 4.948 4.550 0.002 0.000 0.325 126 Y C 1.089 176.816 175.900 -0.290 0.000 1.203 126 Y CA -1.229 56.770 58.100 -0.168 0.000 1.255 126 Y CB 1.137 39.571 38.460 -0.044 0.000 1.232 126 Y HN 0.374 nan 8.280 nan 0.000 0.501 127 E N 2.447 122.445 120.200 -0.337 0.000 2.248 127 E HA 0.528 4.879 4.350 0.002 0.000 0.267 127 E C -2.034 174.295 176.600 -0.451 0.000 0.877 127 E CA -0.543 55.692 56.400 -0.275 0.000 0.759 127 E CB 1.093 30.660 29.700 -0.222 0.000 1.182 127 E HN 0.389 nan 8.360 nan 0.000 0.418 128 F N 4.546 124.625 119.950 0.215 0.000 2.507 128 F HA 0.541 5.070 4.527 0.002 0.000 0.325 128 F C -0.510 175.476 175.800 0.309 0.000 1.116 128 F CA -0.767 57.361 58.000 0.213 0.000 0.930 128 F CB 1.213 40.312 39.000 0.166 0.000 1.146 128 F HN 0.388 nan 8.300 nan 0.000 0.447 129 F N 1.257 121.383 119.950 0.294 0.000 2.668 129 F HA 0.587 5.115 4.527 0.002 0.000 0.309 129 F C -0.925 175.046 175.800 0.285 0.000 1.117 129 F CA -1.256 56.904 58.000 0.267 0.000 0.951 129 F CB 1.166 40.296 39.000 0.215 0.000 1.323 129 F HN 0.381 nan 8.300 nan 0.000 0.451 130 F N 0.825 120.885 119.950 0.182 0.000 2.480 130 F HA 0.454 4.982 4.527 0.002 0.000 0.280 130 F C 0.552 176.562 175.800 0.350 0.000 1.002 130 F CA 0.383 58.437 58.000 0.091 0.000 1.325 130 F CB 0.126 39.176 39.000 0.084 0.000 1.134 130 F HN 0.520 nan 8.300 nan 0.000 0.646 131 E N 1.725 122.130 120.200 0.343 0.000 2.366 131 E HA 0.272 4.623 4.350 0.002 0.000 0.266 131 E C -0.506 176.179 176.600 0.142 0.000 1.015 131 E CA 0.287 56.785 56.400 0.163 0.000 0.906 131 E CB 0.780 30.613 29.700 0.223 0.000 0.979 131 E HN 0.129 nan 8.360 nan 0.000 0.443 132 T N 1.780 116.354 114.554 0.033 0.000 2.982 132 T HA 0.170 4.521 4.350 0.002 0.000 0.321 132 T C -0.807 173.927 174.700 0.056 0.000 1.229 132 T CA -0.775 61.319 62.100 -0.010 0.000 1.044 132 T CB 1.398 70.254 68.868 -0.021 0.000 1.184 132 T HN 0.283 nan 8.240 nan 0.000 0.477 133 T N 4.698 119.250 114.554 -0.003 0.000 2.799 133 T HA 0.232 4.583 4.350 0.002 0.000 0.296 133 T C 0.263 175.099 174.700 0.228 0.000 0.947 133 T CA 0.051 62.193 62.100 0.070 0.000 1.141 133 T CB -0.336 68.528 68.868 -0.007 0.000 0.891 133 T HN 0.525 nan 8.240 nan 0.000 0.533 134 H N 1.217 120.328 119.070 0.069 0.000 2.707 134 H HA 0.414 4.971 4.556 0.002 0.000 0.359 134 H C 0.594 175.978 175.328 0.093 0.000 1.113 134 H CA -0.802 55.320 56.048 0.123 0.000 1.422 134 H CB 0.815 30.682 29.762 0.176 0.000 1.443 134 H HN 0.437 nan 8.280 nan 0.000 0.591 135 V N -0.287 119.733 119.914 0.177 0.000 3.156 135 V HA 0.272 4.393 4.120 0.002 0.000 0.311 135 V C -0.015 176.125 176.094 0.076 0.000 1.208 135 V CA -1.281 61.074 62.300 0.092 0.000 1.063 135 V CB 1.883 33.715 31.823 0.014 0.000 1.098 135 V HN 0.799 nan 8.190 nan 0.000 0.452 136 E N 1.324 121.544 120.200 0.034 0.000 2.328 136 E HA 0.117 4.468 4.350 0.002 0.000 0.265 136 E C 0.086 176.679 176.600 -0.012 0.000 1.057 136 E CA -0.339 56.070 56.400 0.015 0.000 0.916 136 E CB 0.522 30.217 29.700 -0.008 0.000 0.993 136 E HN 0.625 nan 8.360 nan 0.000 0.446 137 R N 5.211 125.718 120.500 0.012 0.000 2.351 137 R HA 0.044 4.385 4.340 0.002 0.000 0.318 137 R C 0.476 176.745 176.300 -0.052 0.000 1.055 137 R CA -0.096 56.002 56.100 -0.003 0.000 0.968 137 R CB 0.274 30.578 30.300 0.007 0.000 0.974 137 R HN 0.680 nan 8.270 nan 0.000 0.439 138 L N 5.514 126.589 121.223 -0.246 0.000 2.645 138 L HA 0.023 4.365 4.340 0.002 0.000 0.234 138 L C 1.692 177.979 176.870 -0.972 0.000 1.165 138 L CA -0.275 54.248 54.840 -0.528 0.000 0.944 138 L CB -0.560 41.107 42.059 -0.654 0.000 1.149 138 L HN 0.730 nan 8.230 nan 0.000 0.446 139 H N -0.227 118.409 119.070 -0.723 0.000 2.489 139 H HA -0.077 4.480 4.556 0.002 0.000 0.293 139 H C 1.280 176.260 175.328 -0.580 0.000 1.066 139 H CA 0.947 56.592 56.048 -0.671 0.000 1.305 139 H CB -0.060 29.570 29.762 -0.220 0.000 1.386 139 H HN 0.439 nan 8.280 nan 0.000 0.551 140 M N 0.728 119.749 119.600 -0.966 0.000 2.496 140 M HA 0.240 4.721 4.480 0.002 0.000 0.330 140 M C 0.060 176.043 176.300 -0.528 0.000 1.133 140 M CA -0.214 54.627 55.300 -0.766 0.000 0.964 140 M CB 0.950 33.245 32.600 -0.509 0.000 1.401 140 M HN -0.127 nan 8.290 nan 0.000 0.520 141 R N 0.565 120.779 120.500 -0.477 0.000 4.496 141 R HA 0.122 4.463 4.340 0.002 0.000 0.211 141 R C 0.036 176.436 176.300 0.167 0.000 1.738 141 R CA 0.023 56.052 56.100 -0.119 0.000 1.528 141 R CB -0.964 29.262 30.300 -0.123 0.000 1.414 141 R HN 0.390 nan 8.270 nan 0.000 0.812 142 Y N 0.524 120.972 120.300 0.247 0.000 2.483 142 Y HA -0.201 4.350 4.550 0.002 0.000 0.291 142 Y C 1.965 177.974 175.900 0.183 0.000 1.143 142 Y CA 1.202 59.426 58.100 0.207 0.000 1.289 142 Y CB -0.052 38.429 38.460 0.034 0.000 0.983 142 Y HN 0.379 nan 8.280 nan 0.000 0.556 143 D N 0.033 120.594 120.400 0.268 0.000 2.309 143 D HA -0.154 4.487 4.640 0.002 0.000 0.212 143 D C 1.292 177.710 176.300 0.197 0.000 0.968 143 D CA 1.143 55.257 54.000 0.190 0.000 0.882 143 D CB -0.425 40.453 40.800 0.129 0.000 0.918 143 D HN 0.406 nan 8.370 nan 0.000 0.503 144 L N -1.466 119.914 121.223 0.263 0.000 2.731 144 L HA 0.193 4.534 4.340 0.002 0.000 0.240 144 L C 0.286 177.336 176.870 0.300 0.000 1.120 144 L CA -0.675 54.335 54.840 0.283 0.000 0.913 144 L CB -0.133 42.122 42.059 0.328 0.000 1.213 144 L HN -0.131 nan 8.230 nan 0.000 0.515 145 Y N 2.294 122.660 120.300 0.110 0.000 2.650 145 Y HA 0.053 4.604 4.550 0.002 0.000 0.331 145 Y C 0.973 176.834 175.900 -0.066 0.000 1.165 145 Y CA -0.079 57.930 58.100 -0.151 0.000 1.473 145 Y CB 0.665 39.048 38.460 -0.129 0.000 1.224 145 Y HN -0.016 nan 8.280 nan 0.000 0.533 146 S N 4.268 119.693 115.700 -0.458 0.000 2.632 146 S HA 0.496 4.968 4.470 0.002 0.000 0.271 146 S C 1.147 175.525 174.600 -0.371 0.000 1.260 146 S CA -0.295 57.718 58.200 -0.312 0.000 1.010 146 S CB 1.229 64.254 63.200 -0.293 0.000 0.965 146 S HN 0.953 nan 8.310 nan 0.000 0.534 147 A N 2.715 125.446 122.820 -0.147 0.000 2.070 147 A HA 0.172 4.493 4.320 0.002 0.000 0.220 147 A C 1.585 179.107 177.584 -0.103 0.000 1.159 147 A CA 1.336 53.339 52.037 -0.057 0.000 0.656 147 A CB -0.968 18.036 19.000 0.008 0.000 0.800 147 A HN 1.129 nan 8.150 nan 0.000 0.453 148 G N -0.590 108.097 108.800 -0.188 0.000 3.805 148 G HA2 0.374 4.335 3.960 0.002 0.000 0.290 148 G HA3 0.374 4.335 3.960 0.002 0.000 0.290 148 G C -0.030 174.709 174.900 -0.268 0.000 1.077 148 G CA -0.085 44.907 45.100 -0.182 0.000 0.852 148 G HN 0.375 nan 8.290 nan 0.000 0.531 149 E N 0.976 120.902 120.200 -0.455 0.000 2.465 149 E HA 0.117 4.468 4.350 0.002 0.000 0.260 149 E C 0.133 176.555 176.600 -0.295 0.000 0.980 149 E CA 0.108 56.188 56.400 -0.533 0.000 0.927 149 E CB 0.268 29.266 29.700 -1.171 0.000 0.934 149 E HN 0.170 nan 8.360 nan 0.000 0.459 150 L N 5.946 127.057 121.223 -0.188 0.000 2.260 150 L HA 0.165 4.506 4.340 0.002 0.000 0.289 150 L C 1.156 178.054 176.870 0.048 0.000 1.057 150 L CA -0.606 54.192 54.840 -0.070 0.000 0.811 150 L CB 0.938 42.906 42.059 -0.153 0.000 1.184 150 L HN 0.618 nan 8.230 nan 0.000 0.429 151 V N 0.772 120.718 119.914 0.053 0.000 2.949 151 V HA 0.257 4.379 4.120 0.002 0.000 0.245 151 V C 0.855 177.051 176.094 0.170 0.000 1.086 151 V CA 0.270 62.638 62.300 0.113 0.000 1.097 151 V CB -0.187 31.542 31.823 -0.156 0.000 0.762 151 V HN 0.801 nan 8.190 nan 0.000 0.470 152 R N -0.272 120.331 120.500 0.172 0.000 2.799 152 R HA 0.662 5.004 4.340 0.002 0.000 0.270 152 R C -1.702 174.707 176.300 0.182 0.000 1.010 152 R CA -0.888 55.304 56.100 0.153 0.000 0.916 152 R CB 2.216 32.570 30.300 0.089 0.000 1.228 152 R HN 0.225 nan 8.270 nan 0.000 0.469 153 L N 1.113 122.355 121.223 0.032 0.000 2.290 153 L HA 0.236 4.577 4.340 0.002 0.000 0.284 153 L C 0.116 176.786 176.870 -0.333 0.000 1.078 153 L CA 0.574 55.226 54.840 -0.313 0.000 0.815 153 L CB 1.154 42.997 42.059 -0.359 0.000 1.162 153 L HN 0.754 nan 8.230 nan 0.000 0.435 154 D N 2.091 122.220 120.400 -0.451 0.000 2.490 154 D HA 0.085 4.727 4.640 0.002 0.000 0.244 154 D C -0.207 175.806 176.300 -0.479 0.000 0.979 154 D CA 1.054 54.828 54.000 -0.377 0.000 0.924 154 D CB 0.319 40.925 40.800 -0.324 0.000 1.075 154 D HN 0.758 nan 8.370 nan 0.000 0.488 155 H N -3.090 115.554 119.070 -0.710 0.000 2.967 155 H HA 0.272 4.829 4.556 0.002 0.000 0.318 155 H C -1.481 173.409 175.328 -0.729 0.000 1.375 155 H CA -0.878 54.689 56.048 -0.802 0.000 1.132 155 H CB -0.099 29.095 29.762 -0.947 0.000 1.848 155 H HN -0.102 nan 8.280 nan 0.000 0.524 156 F N 0.426 120.285 119.950 -0.153 0.000 2.541 156 F HA 0.443 4.971 4.527 0.002 0.000 0.331 156 F C 0.578 176.299 175.800 -0.132 0.000 1.057 156 F CA -0.901 56.983 58.000 -0.193 0.000 0.975 156 F CB 1.289 40.141 39.000 -0.247 0.000 1.246 156 F HN 0.508 nan 8.300 nan 0.000 0.484 157 N N 1.057 119.683 118.700 -0.124 0.000 2.352 157 N HA 0.252 4.993 4.740 0.002 0.000 0.291 157 N C -1.770 173.604 175.510 -0.228 0.000 1.040 157 N CA -0.450 52.424 53.050 -0.293 0.000 0.864 157 N CB 1.818 39.888 38.487 -0.696 0.000 1.440 157 N HN 0.705 nan 8.380 nan 0.000 0.483 158 Q N 1.226 120.883 119.800 -0.239 0.000 2.309 158 Q HA 0.496 4.837 4.340 0.002 0.000 0.264 158 Q C -0.508 175.442 176.000 -0.082 0.000 1.008 158 Q CA -0.976 54.692 55.803 -0.225 0.000 0.853 158 Q CB 2.644 30.990 28.738 -0.654 0.000 1.314 158 Q HN 0.280 nan 8.270 nan 0.000 0.448 159 V N 1.788 121.769 119.914 0.112 0.000 2.407 159 V HA 0.485 4.607 4.120 0.002 0.000 0.278 159 V C -0.013 176.201 176.094 0.200 0.000 1.037 159 V CA -0.213 62.154 62.300 0.111 0.000 0.900 159 V CB 1.313 33.196 31.823 0.100 0.000 0.983 159 V HN 0.788 nan 8.190 nan 0.000 0.459 160 T N 6.249 120.865 114.554 0.103 0.000 2.956 160 T HA 0.478 4.829 4.350 0.002 0.000 0.312 160 T C -2.143 172.579 174.700 0.036 0.000 1.151 160 T CA -1.300 60.865 62.100 0.109 0.000 1.024 160 T CB 2.446 71.401 68.868 0.145 0.000 1.140 160 T HN 0.450 nan 8.240 nan 0.000 0.473 161 P HA 0.112 nan 4.420 nan 0.000 0.220 161 P C 0.030 177.320 177.300 -0.017 0.000 1.152 161 P CA 0.746 63.844 63.100 -0.003 0.000 0.812 161 P CB 0.275 31.967 31.700 -0.013 0.000 0.792 162 D N -0.038 120.353 120.400 -0.015 0.000 2.462 162 D HA 0.135 4.776 4.640 0.002 0.000 0.249 162 D C 1.190 177.478 176.300 -0.019 0.000 1.117 162 D CA -0.634 53.352 54.000 -0.024 0.000 0.900 162 D CB 0.950 41.737 40.800 -0.022 0.000 1.039 162 D HN -0.297 nan 8.370 nan 0.000 0.516 163 V N 5.010 124.905 119.914 -0.032 0.000 2.261 163 V HA -0.108 4.013 4.120 0.002 0.000 0.246 163 V C -0.756 175.333 176.094 -0.009 0.000 1.047 163 V CA 1.417 63.700 62.300 -0.027 0.000 1.015 163 V CB -1.228 30.572 31.823 -0.039 0.000 0.642 163 V HN 0.487 nan 8.190 nan 0.000 0.446 164 P HA -0.179 nan 4.420 nan 0.000 0.216 164 P C 1.727 179.039 177.300 0.020 0.000 1.150 164 P CA 1.487 64.591 63.100 0.007 0.000 0.837 164 P CB -0.089 31.610 31.700 -0.000 0.000 0.786 165 R N -0.197 120.311 120.500 0.013 0.000 2.070 165 R HA -0.089 4.252 4.340 0.002 0.000 0.233 165 R C 2.405 178.741 176.300 0.060 0.000 1.137 165 R CA 2.072 58.186 56.100 0.023 0.000 0.945 165 R CB -1.324 28.976 30.300 0.000 0.000 0.845 165 R HN 0.146 nan 8.270 nan 0.000 0.430 166 G N 0.756 109.590 108.800 0.058 0.000 2.440 166 G HA2 -0.322 3.639 3.960 0.002 0.000 0.218 166 G HA3 -0.322 3.639 3.960 0.002 0.000 0.218 166 G C 1.501 176.481 174.900 0.133 0.000 1.154 166 G CA 0.803 45.974 45.100 0.118 0.000 0.767 166 G HN 0.367 nan 8.290 nan 0.000 0.552 167 R N 0.659 121.194 120.500 0.058 0.000 2.083 167 R HA -0.101 4.240 4.340 0.002 0.000 0.237 167 R C 2.468 178.798 176.300 0.051 0.000 1.137 167 R CA 1.840 57.961 56.100 0.035 0.000 0.951 167 R CB -0.349 29.969 30.300 0.029 0.000 0.851 167 R HN 0.328 nan 8.270 nan 0.000 0.434 168 K N -0.109 120.334 120.400 0.071 0.000 2.057 168 K HA -0.228 4.093 4.320 0.002 0.000 0.207 168 K C 2.109 178.770 176.600 0.101 0.000 1.049 168 K CA 1.681 58.011 56.287 0.072 0.000 0.931 168 K CB -0.420 32.118 32.500 0.065 0.000 0.714 168 K HN 0.329 nan 8.250 nan 0.000 0.440 169 Y N 1.529 121.839 120.300 0.017 0.000 2.145 169 Y HA -0.162 4.389 4.550 0.002 0.000 0.286 169 Y C 1.847 177.790 175.900 0.072 0.000 1.145 169 Y CA 1.442 59.563 58.100 0.034 0.000 1.148 169 Y CB -0.459 38.013 38.460 0.020 0.000 0.981 169 Y HN -0.020 nan 8.280 nan 0.000 0.507 170 L N 0.288 121.310 121.223 -0.335 0.000 2.131 170 L HA -0.169 4.173 4.340 0.002 0.000 0.210 170 L C 2.415 179.256 176.870 -0.047 0.000 1.092 170 L CA 1.613 56.240 54.840 -0.355 0.000 0.759 170 L CB -0.534 41.316 42.059 -0.349 0.000 0.903 170 L HN 0.320 nan 8.230 nan 0.000 0.435 171 E N -0.001 120.189 120.200 -0.016 0.000 2.072 171 E HA -0.205 4.146 4.350 0.002 0.000 0.191 171 E C 1.703 178.303 176.600 -0.000 0.000 0.985 171 E CA 1.116 57.528 56.400 0.019 0.000 0.801 171 E CB -0.003 29.712 29.700 0.026 0.000 0.750 171 E HN 0.460 nan 8.360 nan 0.000 0.452 172 D N 0.790 121.192 120.400 0.004 0.000 2.123 172 D HA -0.164 4.477 4.640 0.002 0.000 0.196 172 D C 1.795 178.088 176.300 -0.012 0.000 0.992 172 D CA 0.743 54.763 54.000 0.033 0.000 0.833 172 D CB -0.164 40.696 40.800 0.100 0.000 0.954 172 D HN 0.087 nan 8.370 nan 0.000 0.455 173 L N -0.527 120.646 121.223 -0.084 0.000 2.551 173 L HA 0.119 4.461 4.340 0.002 0.000 0.228 173 L C 1.538 178.280 176.870 -0.212 0.000 1.153 173 L CA 1.487 56.203 54.840 -0.206 0.000 0.851 173 L CB -0.246 41.718 42.059 -0.158 0.000 0.959 173 L HN 0.261 nan 8.230 nan 0.000 0.451 174 G N -2.763 105.953 108.800 -0.140 0.000 2.211 174 G HA2 -0.240 3.721 3.960 0.002 0.000 0.201 174 G HA3 -0.240 3.721 3.960 0.002 0.000 0.201 174 G C 0.294 175.033 174.900 -0.268 0.000 0.997 174 G CA -0.171 44.791 45.100 -0.231 0.000 0.652 174 G HN 0.199 nan 8.290 nan 0.000 0.500 175 F N 2.197 122.022 119.950 -0.208 0.000 2.429 175 F HA 0.582 5.111 4.527 0.002 0.000 0.348 175 F C 1.386 177.076 175.800 -0.183 0.000 1.109 175 F CA -0.146 57.726 58.000 -0.213 0.000 1.232 175 F CB 0.716 39.618 39.000 -0.164 0.000 1.157 175 F HN -0.052 nan 8.300 nan 0.000 0.564 176 R N 2.287 122.744 120.500 -0.072 0.000 2.343 176 R HA 0.503 4.844 4.340 0.002 0.000 0.320 176 R C -1.307 175.048 176.300 0.092 0.000 0.956 176 R CA -0.981 55.094 56.100 -0.041 0.000 0.836 176 R CB 1.420 31.636 30.300 -0.141 0.000 1.151 176 R HN 0.344 nan 8.270 nan 0.000 0.450 177 V N 2.967 122.950 119.914 0.114 0.000 2.585 177 V HA -0.037 4.084 4.120 0.002 0.000 0.296 177 V C 1.457 177.663 176.094 0.187 0.000 1.035 177 V CA 0.731 63.125 62.300 0.157 0.000 1.084 177 V CB 1.189 33.091 31.823 0.131 0.000 0.953 177 V HN 1.018 nan 8.190 nan 0.000 0.483 178 T N 1.185 115.874 114.554 0.225 0.000 3.056 178 T HA 0.310 4.661 4.350 0.002 0.000 0.241 178 T C 0.359 175.165 174.700 0.176 0.000 1.006 178 T CA -0.096 62.124 62.100 0.200 0.000 1.115 178 T CB 0.491 69.464 68.868 0.175 0.000 0.939 178 T HN 0.623 nan 8.240 nan 0.000 0.462 179 E N 1.342 121.658 120.200 0.194 0.000 2.390 179 E HA 0.519 4.870 4.350 0.002 0.000 0.277 179 E C -1.807 174.984 176.600 0.318 0.000 0.939 179 E CA -0.763 55.727 56.400 0.151 0.000 0.769 179 E CB 2.403 32.032 29.700 -0.118 0.000 1.251 179 E HN 0.510 nan 8.360 nan 0.000 0.450 180 D N 0.273 120.865 120.400 0.321 0.000 2.643 180 D HA 0.481 5.122 4.640 0.002 0.000 0.283 180 D C -0.838 175.710 176.300 0.414 0.000 1.242 180 D CA -0.615 53.654 54.000 0.448 0.000 0.863 180 D CB 0.801 41.794 40.800 0.322 0.000 1.382 180 D HN 0.330 nan 8.370 nan 0.000 0.444 181 I N 0.198 121.022 120.570 0.422 0.000 2.447 181 I HA 0.341 4.512 4.170 0.002 0.000 0.287 181 I C -0.403 175.927 176.117 0.356 0.000 1.023 181 I CA -0.516 61.000 61.300 0.360 0.000 1.083 181 I CB 1.674 39.865 38.000 0.317 0.000 1.245 181 I HN 0.202 nan 8.210 nan 0.000 0.434 182 Q N 3.861 123.852 119.800 0.318 0.000 2.587 182 Q HA 0.496 4.837 4.340 0.002 0.000 0.293 182 Q C -1.555 174.639 176.000 0.324 0.000 1.083 182 Q CA -1.040 54.948 55.803 0.310 0.000 0.792 182 Q CB 2.719 31.573 28.738 0.194 0.000 1.484 182 Q HN 0.662 nan 8.270 nan 0.000 0.446 183 D N -1.498 119.099 120.400 0.329 0.000 2.497 183 D HA 0.191 4.832 4.640 0.002 0.000 0.243 183 D C -0.255 176.180 176.300 0.225 0.000 1.039 183 D CA -0.549 53.629 54.000 0.296 0.000 1.052 183 D CB 0.634 41.657 40.800 0.371 0.000 1.344 183 D HN 0.274 nan 8.370 nan 0.000 0.553 184 D N -0.486 120.050 120.400 0.226 0.000 2.219 184 D HA -0.151 4.490 4.640 0.002 0.000 0.205 184 D C 1.336 177.720 176.300 0.140 0.000 0.970 184 D CA 0.857 54.958 54.000 0.169 0.000 0.851 184 D CB 0.016 40.916 40.800 0.166 0.000 0.943 184 D HN 0.693 nan 8.370 nan 0.000 0.488 185 E N 0.051 120.345 120.200 0.158 0.000 2.265 185 E HA -0.106 4.246 4.350 0.002 0.000 0.196 185 E C 0.951 177.601 176.600 0.084 0.000 0.996 185 E CA 0.962 57.433 56.400 0.118 0.000 0.832 185 E CB 0.067 29.846 29.700 0.132 0.000 0.756 185 E HN 0.311 nan 8.360 nan 0.000 0.491 186 G N 0.446 109.300 108.800 0.089 0.000 2.154 186 G HA2 -0.189 3.772 3.960 0.002 0.000 0.186 186 G HA3 -0.189 3.772 3.960 0.002 0.000 0.186 186 G C 0.208 175.111 174.900 0.005 0.000 1.000 186 G CA 0.256 45.388 45.100 0.054 0.000 0.664 186 G HN 0.246 nan 8.290 nan 0.000 0.513 187 T N 1.952 116.486 114.554 -0.033 0.000 2.884 187 T HA 0.502 4.853 4.350 0.002 0.000 0.298 187 T C 0.441 174.992 174.700 -0.247 0.000 0.998 187 T CA 0.768 62.733 62.100 -0.225 0.000 1.124 187 T CB 1.329 69.919 68.868 -0.462 0.000 0.931 187 T HN 0.186 nan 8.240 nan 0.000 0.531 188 T N 3.503 117.908 114.554 -0.248 0.000 2.749 188 T HA 0.298 4.649 4.350 0.002 0.000 0.287 188 T C 0.172 174.737 174.700 -0.225 0.000 0.970 188 T CA -0.406 61.623 62.100 -0.118 0.000 0.980 188 T CB 0.539 69.395 68.868 -0.021 0.000 0.924 188 T HN 0.558 nan 8.240 nan 0.000 0.456 189 Y N 1.625 121.951 120.300 0.043 0.000 2.503 189 Y HA 0.553 5.104 4.550 0.002 0.000 0.277 189 Y C 1.252 177.160 175.900 0.014 0.000 1.102 189 Y CA -0.115 58.000 58.100 0.024 0.000 1.261 189 Y CB 0.595 39.066 38.460 0.017 0.000 1.096 189 Y HN 0.751 nan 8.280 nan 0.000 0.546 190 A N -0.406 122.516 122.820 0.169 0.000 2.599 190 A HA 0.831 5.152 4.320 0.002 0.000 0.294 190 A C -1.651 175.953 177.584 0.034 0.000 1.055 190 A CA -0.185 51.838 52.037 -0.023 0.000 0.683 190 A CB 0.456 19.392 19.000 -0.107 0.000 1.278 190 A HN 0.156 nan 8.150 nan 0.000 0.412 191 A N 0.770 123.464 122.820 -0.211 0.000 2.549 191 A HA 0.782 5.103 4.320 0.002 0.000 0.297 191 A C -1.588 175.915 177.584 -0.136 0.000 1.061 191 A CA -0.355 51.717 52.037 0.059 0.000 0.690 191 A CB 1.076 20.108 19.000 0.054 0.000 1.287 191 A HN 0.980 nan 8.150 nan 0.000 0.402 192 W N 2.793 124.059 121.300 -0.056 0.000 2.587 192 W HA 0.604 5.265 4.660 0.002 0.000 0.324 192 W C -0.519 176.004 176.519 0.006 0.000 1.040 192 W CA -0.562 56.717 57.345 -0.110 0.000 1.222 192 W CB 2.068 31.373 29.460 -0.258 0.000 1.381 192 W HN 0.784 nan 8.180 nan 0.000 0.483 193 M N 2.242 121.975 119.600 0.222 0.000 2.484 193 M HA 0.461 4.942 4.480 0.002 0.000 0.289 193 M C -1.497 175.035 176.300 0.387 0.000 1.206 193 M CA -0.752 54.699 55.300 0.252 0.000 0.892 193 M CB 2.071 34.755 32.600 0.141 0.000 1.712 193 M HN 0.573 nan 8.290 nan 0.000 0.462 194 H N 0.325 119.562 119.070 0.278 0.000 2.834 194 H HA 0.762 5.319 4.556 0.002 0.000 0.369 194 H C -0.497 174.878 175.328 0.079 0.000 1.174 194 H CA -0.741 55.438 56.048 0.220 0.000 1.165 194 H CB 1.953 31.771 29.762 0.094 0.000 1.820 194 H HN 0.672 nan 8.280 nan 0.000 0.558 195 R N 0.672 121.137 120.500 -0.059 0.000 2.350 195 R HA 0.045 4.386 4.340 0.002 0.000 0.199 195 R C 1.175 177.537 176.300 0.104 0.000 0.876 195 R CA 0.923 56.874 56.100 -0.248 0.000 1.062 195 R CB -0.027 30.018 30.300 -0.424 0.000 1.263 195 R HN 0.807 nan 8.270 nan 0.000 0.641 196 K N -0.020 120.502 120.400 0.202 0.000 2.444 196 K HA 0.154 4.475 4.320 0.002 0.000 0.193 196 K C 0.669 177.337 176.600 0.114 0.000 1.024 196 K CA 0.917 57.283 56.287 0.132 0.000 1.077 196 K CB 0.401 32.942 32.500 0.068 0.000 0.833 196 K HN 0.146 nan 8.250 nan 0.000 0.517 197 G N 1.228 110.065 108.800 0.062 0.000 2.141 197 G HA2 -0.286 3.675 3.960 0.002 0.000 0.231 197 G HA3 -0.286 3.675 3.960 0.002 0.000 0.231 197 G C 0.182 174.893 174.900 -0.315 0.000 0.984 197 G CA 0.380 45.307 45.100 -0.289 0.000 0.660 197 G HN 0.634 nan 8.290 nan 0.000 0.525 198 T N -3.493 110.919 114.554 -0.237 0.000 2.922 198 T HA 0.672 5.023 4.350 0.002 0.000 0.281 198 T C 1.477 176.033 174.700 -0.241 0.000 1.005 198 T CA 0.230 62.230 62.100 -0.167 0.000 0.982 198 T CB 1.792 70.656 68.868 -0.008 0.000 1.158 198 T HN 0.523 nan 8.240 nan 0.000 0.566 199 V N 1.380 121.188 119.914 -0.177 0.000 2.392 199 V HA 0.011 4.132 4.120 0.002 0.000 0.249 199 V C 1.061 177.278 176.094 0.204 0.000 1.059 199 V CA 2.084 64.304 62.300 -0.133 0.000 1.051 199 V CB -1.434 30.264 31.823 -0.208 0.000 0.658 199 V HN 1.101 nan 8.190 nan 0.000 0.455 200 H N -3.141 115.935 119.070 0.010 0.000 3.064 200 H HA 0.392 4.949 4.556 0.002 0.000 0.352 200 H C -0.491 174.874 175.328 0.062 0.000 1.260 200 H CA -1.140 54.958 56.048 0.083 0.000 1.160 200 H CB 0.990 30.785 29.762 0.055 0.000 1.879 200 H HN -0.046 nan 8.280 nan 0.000 0.544 201 D N 0.120 120.629 120.400 0.182 0.000 2.422 201 D HA 0.056 4.697 4.640 0.002 0.000 0.218 201 D C 0.092 176.425 176.300 0.054 0.000 1.047 201 D CA 0.814 54.863 54.000 0.083 0.000 0.885 201 D CB 1.414 42.397 40.800 0.306 0.000 1.035 201 D HN 0.483 nan 8.370 nan 0.000 0.502 202 T N -0.581 114.052 114.554 0.132 0.000 2.816 202 T HA 0.653 5.004 4.350 0.002 0.000 0.299 202 T C -1.875 172.821 174.700 -0.006 0.000 1.230 202 T CA -0.510 61.621 62.100 0.052 0.000 1.007 202 T CB 2.099 71.004 68.868 0.061 0.000 1.289 202 T HN 0.013 nan 8.240 nan 0.000 0.508 203 A N 1.603 124.351 122.820 -0.121 0.000 2.609 203 A HA 0.839 5.160 4.320 0.002 0.000 0.291 203 A C -2.036 175.330 177.584 -0.363 0.000 1.096 203 A CA -0.679 51.157 52.037 -0.335 0.000 0.684 203 A CB 1.262 19.868 19.000 -0.656 0.000 1.282 203 A HN 0.755 nan 8.150 nan 0.000 0.412 204 L N 1.014 121.986 121.223 -0.418 0.000 2.356 204 L HA 0.583 4.924 4.340 0.002 0.000 0.277 204 L C -0.526 176.135 176.870 -0.348 0.000 0.996 204 L CA -0.486 54.171 54.840 -0.304 0.000 0.822 204 L CB 2.253 44.198 42.059 -0.190 0.000 1.256 204 L HN 0.705 nan 8.230 nan 0.000 0.413 205 T N 1.416 115.812 114.554 -0.262 0.000 2.770 205 T HA 0.365 4.717 4.350 0.002 0.000 0.283 205 T C 0.483 175.146 174.700 -0.062 0.000 0.988 205 T CA -0.527 61.455 62.100 -0.196 0.000 0.957 205 T CB 1.594 70.290 68.868 -0.288 0.000 0.930 205 T HN 0.736 nan 8.240 nan 0.000 0.443 206 G N 1.770 110.568 108.800 -0.004 0.000 2.299 206 G HA2 0.501 4.462 3.960 0.002 0.000 0.256 206 G HA3 0.501 4.462 3.960 0.002 0.000 0.256 206 G C 0.308 175.238 174.900 0.051 0.000 1.259 206 G CA 0.093 45.206 45.100 0.022 0.000 0.943 206 G HN 1.025 nan 8.290 nan 0.000 0.479 207 G N 1.937 110.759 108.800 0.037 0.000 2.320 207 G HA2 0.316 4.277 3.960 0.002 0.000 0.296 207 G HA3 0.316 4.277 3.960 0.002 0.000 0.296 207 G C -0.913 174.002 174.900 0.025 0.000 1.306 207 G CA -1.142 43.983 45.100 0.043 0.000 0.836 207 G HN 0.626 nan 8.290 nan 0.000 0.517 208 N N 0.354 119.064 118.700 0.016 0.000 2.454 208 N HA 0.501 5.242 4.740 0.002 0.000 0.260 208 N C 0.441 175.946 175.510 -0.009 0.000 1.218 208 N CA 0.974 54.022 53.050 -0.004 0.000 0.904 208 N CB 1.460 39.941 38.487 -0.012 0.000 1.065 208 N HN 1.091 nan 8.380 nan 0.000 0.462 209 G N 0.994 109.777 108.800 -0.028 0.000 2.721 209 G HA2 0.496 4.457 3.960 0.002 0.000 0.296 209 G HA3 0.496 4.457 3.960 0.002 0.000 0.296 209 G C -3.162 171.649 174.900 -0.148 0.000 1.383 209 G CA -0.949 44.116 45.100 -0.059 0.000 0.788 209 G HN 0.288 nan 8.290 nan 0.000 0.500 210 P HA 0.353 nan 4.420 nan 0.000 0.276 210 P C -0.749 176.343 177.300 -0.346 0.000 1.243 210 P CA 0.038 62.785 63.100 -0.589 0.000 0.768 210 P CB 1.154 32.002 31.700 -1.421 0.000 0.856 211 R N 1.965 122.439 120.500 -0.043 0.000 2.795 211 R HA 0.568 4.910 4.340 0.002 0.000 0.275 211 R C -0.680 175.761 176.300 0.236 0.000 0.981 211 R CA -1.286 54.835 56.100 0.036 0.000 0.917 211 R CB 1.769 32.067 30.300 -0.003 0.000 1.202 211 R HN 0.355 nan 8.270 nan 0.000 0.469 212 L N 2.670 123.979 121.223 0.143 0.000 2.260 212 L HA 0.208 4.549 4.340 0.002 0.000 0.289 212 L C 1.075 177.958 176.870 0.022 0.000 1.057 212 L CA 0.148 55.054 54.840 0.108 0.000 0.811 212 L CB 0.586 42.670 42.059 0.042 0.000 1.184 212 L HN 0.641 nan 8.230 nan 0.000 0.429 213 H N 5.004 124.020 119.070 -0.091 0.000 2.317 213 H HA 0.059 4.617 4.556 0.002 0.000 0.304 213 H C -0.332 174.986 175.328 -0.018 0.000 1.067 213 H CA 1.646 57.602 56.048 -0.153 0.000 1.352 213 H CB 0.404 29.986 29.762 -0.299 0.000 1.398 213 H HN 0.815 nan 8.280 nan 0.000 0.510 214 H N -2.957 116.210 119.070 0.161 0.000 2.967 214 H HA 0.344 4.901 4.556 0.002 0.000 0.318 214 H C -1.642 173.783 175.328 0.162 0.000 1.375 214 H CA -0.768 55.389 56.048 0.180 0.000 1.132 214 H CB 0.835 30.789 29.762 0.319 0.000 1.848 214 H HN -0.070 nan 8.280 nan 0.000 0.524 215 V N 0.719 120.816 119.914 0.304 0.000 2.459 215 V HA 0.677 4.799 4.120 0.002 0.000 0.295 215 V C 0.171 176.292 176.094 0.044 0.000 1.029 215 V CA -0.344 62.041 62.300 0.141 0.000 0.874 215 V CB 1.061 32.962 31.823 0.129 0.000 0.985 215 V HN 0.983 nan 8.190 nan 0.000 0.438 216 A N 4.579 127.181 122.820 -0.363 0.000 2.331 216 A HA 0.914 5.235 4.320 0.002 0.000 0.320 216 A C -1.169 176.083 177.584 -0.553 0.000 1.138 216 A CA -0.347 51.430 52.037 -0.434 0.000 0.790 216 A CB 0.750 19.183 19.000 -0.945 0.000 1.206 216 A HN 0.608 nan 8.150 nan 0.000 0.470 217 F N 0.882 120.779 119.950 -0.088 0.000 2.492 217 F HA 0.552 5.080 4.527 0.002 0.000 0.327 217 F C 0.954 176.774 175.800 0.033 0.000 1.079 217 F CA -0.112 57.865 58.000 -0.038 0.000 0.967 217 F CB 2.402 41.405 39.000 0.006 0.000 1.169 217 F HN 0.496 nan 8.300 nan 0.000 0.472 218 S N 0.190 116.029 115.700 0.232 0.000 2.646 218 S HA 0.642 5.113 4.470 0.002 0.000 0.276 218 S C -0.093 174.585 174.600 0.130 0.000 1.222 218 S CA -0.671 57.658 58.200 0.215 0.000 1.014 218 S CB 1.325 64.636 63.200 0.186 0.000 0.991 218 S HN 0.715 nan 8.310 nan 0.000 0.533 219 T N -1.511 113.095 114.554 0.088 0.000 2.910 219 T HA 0.491 4.842 4.350 0.002 0.000 0.287 219 T C 0.493 175.196 174.700 0.005 0.000 1.050 219 T CA -0.644 61.447 62.100 -0.016 0.000 1.011 219 T CB 0.749 69.603 68.868 -0.024 0.000 1.195 219 T HN 0.600 nan 8.240 nan 0.000 0.540 220 H N -0.018 119.109 119.070 0.096 0.000 2.326 220 H HA 0.209 4.766 4.556 0.002 0.000 0.301 220 H C 0.748 176.083 175.328 0.012 0.000 1.081 220 H CA 1.166 57.273 56.048 0.098 0.000 1.334 220 H CB 0.316 30.172 29.762 0.156 0.000 1.385 220 H HN 0.568 nan 8.280 nan 0.000 0.504 221 E N -0.536 119.674 120.200 0.017 0.000 2.392 221 E HA 0.190 4.541 4.350 0.002 0.000 0.269 221 E C 0.188 176.622 176.600 -0.277 0.000 0.924 221 E CA -0.651 55.654 56.400 -0.158 0.000 0.784 221 E CB 2.057 31.607 29.700 -0.250 0.000 1.292 221 E HN 0.115 nan 8.360 nan 0.000 0.447 222 K N 0.291 120.517 120.400 -0.289 0.000 2.097 222 K HA -0.172 4.149 4.320 0.002 0.000 0.205 222 K C 1.895 178.328 176.600 -0.277 0.000 1.050 222 K CA 1.669 57.689 56.287 -0.444 0.000 0.938 222 K CB -0.298 31.658 32.500 -0.907 0.000 0.718 222 K HN 0.521 nan 8.250 nan 0.000 0.442 223 H N 0.145 119.147 119.070 -0.115 0.000 2.456 223 H HA -0.014 4.543 4.556 0.002 0.000 0.296 223 H C 1.216 176.548 175.328 0.006 0.000 1.079 223 H CA 1.655 57.678 56.048 -0.041 0.000 1.322 223 H CB -0.529 29.217 29.762 -0.026 0.000 1.388 223 H HN 0.244 nan 8.280 nan 0.000 0.538 224 N N 0.467 118.977 118.700 -0.316 0.000 2.188 224 N HA -0.041 4.700 4.740 0.002 0.000 0.184 224 N C 1.504 176.991 175.510 -0.039 0.000 1.018 224 N CA 1.570 54.540 53.050 -0.133 0.000 0.858 224 N CB -0.023 38.356 38.487 -0.180 0.000 0.989 224 N HN 0.349 nan 8.380 nan 0.000 0.426 225 I N 0.642 121.217 120.570 0.008 0.000 2.286 225 I HA -0.190 3.981 4.170 0.002 0.000 0.245 225 I C 1.832 178.010 176.117 0.101 0.000 1.104 225 I CA 0.877 62.228 61.300 0.085 0.000 1.397 225 I CB -0.225 37.904 38.000 0.215 0.000 1.072 225 I HN 0.114 nan 8.210 nan 0.000 0.417 226 I N 0.662 121.316 120.570 0.140 0.000 2.151 226 I HA -0.366 3.806 4.170 0.002 0.000 0.243 226 I C 2.698 178.855 176.117 0.067 0.000 1.080 226 I CA 1.593 62.966 61.300 0.121 0.000 1.339 226 I CB -0.391 37.684 38.000 0.124 0.000 1.039 226 I HN 0.318 nan 8.210 nan 0.000 0.409 227 Q N 1.483 121.316 119.800 0.055 0.000 2.170 227 Q HA -0.179 4.162 4.340 0.002 0.000 0.203 227 Q C 1.936 177.931 176.000 -0.008 0.000 0.976 227 Q CA 1.795 57.614 55.803 0.026 0.000 0.858 227 Q CB -0.393 28.363 28.738 0.030 0.000 0.907 227 Q HN 0.560 nan 8.270 nan 0.000 0.433 228 I N -0.439 120.119 120.570 -0.020 0.000 2.142 228 I HA -0.375 3.796 4.170 0.002 0.000 0.240 228 I C 2.298 178.399 176.117 -0.025 0.000 1.078 228 I CA 1.074 62.346 61.300 -0.047 0.000 1.343 228 I CB -0.585 37.380 38.000 -0.058 0.000 1.046 228 I HN 0.308 nan 8.210 nan 0.000 0.405 229 C N 0.783 120.084 119.300 0.000 0.000 2.393 229 C HA -0.220 4.241 4.460 0.002 0.000 0.276 229 C C 2.517 177.512 174.990 0.009 0.000 1.215 229 C CA 0.968 59.992 59.018 0.011 0.000 1.743 229 C CB -1.129 26.626 27.740 0.024 0.000 2.044 229 C HN 0.537 nan 8.230 nan 0.000 0.464 230 D N 0.411 120.818 120.400 0.011 0.000 2.104 230 D HA -0.149 4.492 4.640 0.002 0.000 0.194 230 D C 2.115 178.412 176.300 -0.004 0.000 0.994 230 D CA 1.323 55.328 54.000 0.008 0.000 0.830 230 D CB -0.493 40.314 40.800 0.012 0.000 0.959 230 D HN 0.557 nan 8.370 nan 0.000 0.452 231 K N 0.122 120.512 120.400 -0.016 0.000 2.032 231 K HA -0.106 4.215 4.320 0.002 0.000 0.209 231 K C 2.251 178.837 176.600 -0.024 0.000 1.048 231 K CA 1.056 57.325 56.287 -0.030 0.000 0.927 231 K CB -0.061 32.406 32.500 -0.056 0.000 0.712 231 K HN 0.045 nan 8.250 nan 0.000 0.441 232 M N -0.145 119.443 119.600 -0.019 0.000 2.108 232 M HA -0.117 4.364 4.480 0.002 0.000 0.261 232 M C 2.282 178.587 176.300 0.008 0.000 1.066 232 M CA 1.806 57.106 55.300 -0.000 0.000 1.107 232 M CB -0.583 32.026 32.600 0.016 0.000 1.356 232 M HN 0.436 nan 8.290 nan 0.000 0.406 233 G N 0.118 108.922 108.800 0.007 0.000 2.446 233 G HA2 -0.189 3.773 3.960 0.002 0.000 0.217 233 G HA3 -0.189 3.773 3.960 0.002 0.000 0.217 233 G C 1.623 176.525 174.900 0.004 0.000 1.168 233 G CA 1.094 46.199 45.100 0.008 0.000 0.771 233 G HN 0.553 nan 8.290 nan 0.000 0.551 234 A N 0.366 123.185 122.820 -0.001 0.000 1.972 234 A HA 0.136 4.457 4.320 0.002 0.000 0.219 234 A C 2.249 179.830 177.584 -0.004 0.000 1.169 234 A CA 1.088 53.123 52.037 -0.003 0.000 0.635 234 A CB -0.310 18.685 19.000 -0.008 0.000 0.810 234 A HN 0.367 nan 8.150 nan 0.000 0.446 235 L N -1.372 119.849 121.223 -0.004 0.000 2.599 235 L HA 0.091 4.432 4.340 0.002 0.000 0.230 235 L C 0.441 177.314 176.870 0.005 0.000 1.141 235 L CA -0.291 54.548 54.840 -0.001 0.000 0.877 235 L CB -0.103 41.954 42.059 -0.003 0.000 1.009 235 L HN 0.255 nan 8.230 nan 0.000 0.447 236 R N 1.175 121.679 120.500 0.006 0.000 3.416 236 R HA -0.182 4.159 4.340 0.002 0.000 0.263 236 R C 0.324 176.630 176.300 0.011 0.000 1.053 236 R CA 1.002 57.107 56.100 0.007 0.000 0.705 236 R CB -2.172 28.130 30.300 0.005 0.000 1.124 236 R HN 0.624 nan 8.270 nan 0.000 0.444 237 I N -3.220 117.361 120.570 0.018 0.000 3.491 237 I HA 0.166 4.337 4.170 0.002 0.000 0.332 237 I C 1.371 177.506 176.117 0.031 0.000 1.565 237 I CA -0.021 61.294 61.300 0.026 0.000 1.050 237 I CB 0.975 39.002 38.000 0.045 0.000 1.348 237 I HN 0.006 nan 8.210 nan 0.000 0.506 238 S N 0.544 116.257 115.700 0.022 0.000 2.469 238 S HA -0.213 4.258 4.470 0.002 0.000 0.238 238 S C 1.475 176.088 174.600 0.022 0.000 0.998 238 S CA 1.326 59.540 58.200 0.023 0.000 0.957 238 S CB -0.628 62.582 63.200 0.017 0.000 0.764 238 S HN 0.740 nan 8.310 nan 0.000 0.514 239 D N 1.184 121.592 120.400 0.014 0.000 2.371 239 D HA -0.091 4.550 4.640 0.002 0.000 0.221 239 D C 1.405 177.711 176.300 0.009 0.000 0.986 239 D CA 0.280 54.284 54.000 0.006 0.000 0.899 239 D CB -0.292 40.506 40.800 -0.004 0.000 0.902 239 D HN 0.297 nan 8.370 nan 0.000 0.530 240 R N 0.297 120.811 120.500 0.023 0.000 2.317 240 R HA 0.299 4.640 4.340 0.002 0.000 0.208 240 R C 0.445 176.790 176.300 0.074 0.000 0.914 240 R CA -0.297 55.821 56.100 0.030 0.000 1.060 240 R CB 0.046 30.362 30.300 0.027 0.000 1.015 240 R HN 0.300 nan 8.270 nan 0.000 0.498 241 I N 1.613 122.224 120.570 0.069 0.000 2.291 241 I HA 0.038 4.209 4.170 0.002 0.000 0.292 241 I C 1.687 177.855 176.117 0.085 0.000 1.064 241 I CA -0.011 61.340 61.300 0.085 0.000 1.269 241 I CB 1.135 39.171 38.000 0.059 0.000 1.418 241 I HN 0.107 nan 8.210 nan 0.000 0.485 242 E N 6.909 127.187 120.200 0.130 0.000 2.060 242 E HA 0.016 4.367 4.350 0.002 0.000 0.189 242 E C 0.770 177.454 176.600 0.141 0.000 0.974 242 E CA 0.562 57.040 56.400 0.129 0.000 0.808 242 E CB 0.581 30.382 29.700 0.168 0.000 0.768 242 E HN 0.554 nan 8.360 nan 0.000 0.453 243 R N -1.111 119.523 120.500 0.223 0.000 2.566 243 R HA 0.442 4.783 4.340 0.002 0.000 0.271 243 R C -0.849 175.588 176.300 0.229 0.000 1.071 243 R CA 0.317 56.540 56.100 0.205 0.000 0.915 243 R CB 1.725 32.143 30.300 0.198 0.000 1.228 243 R HN 0.305 nan 8.270 nan 0.000 0.449 244 G N 3.159 112.005 108.800 0.077 0.000 2.466 244 G HA2 -0.105 3.856 3.960 0.002 0.000 0.316 244 G HA3 -0.105 3.856 3.960 0.002 0.000 0.316 244 G C -2.780 172.042 174.900 -0.130 0.000 1.270 244 G CA -0.632 44.381 45.100 -0.144 0.000 0.982 244 G HN 0.564 nan 8.290 nan 0.000 0.506 245 P HA 0.612 nan 4.420 nan 0.000 0.276 245 P C 0.337 177.149 177.300 -0.815 0.000 1.252 245 P CA 0.700 63.448 63.100 -0.587 0.000 0.802 245 P CB 1.439 32.906 31.700 -0.387 0.000 1.035 246 G N -0.082 107.662 108.800 -1.760 0.000 2.649 246 G HA2 0.521 4.482 3.960 0.002 0.000 0.290 246 G HA3 0.521 4.482 3.960 0.002 0.000 0.290 246 G C -1.636 172.090 174.900 -1.956 0.000 1.426 246 G CA -0.820 43.202 45.100 -1.796 0.000 0.794 246 G HN 0.595 nan 8.290 nan 0.000 0.483 247 R N 0.217 119.671 120.500 -1.743 0.000 2.294 247 R HA 0.492 4.833 4.340 0.002 0.000 0.319 247 R C -0.350 175.747 176.300 -0.338 0.000 0.984 247 R CA -0.571 55.041 56.100 -0.815 0.000 0.861 247 R CB 0.109 30.034 30.300 -0.625 0.000 1.104 247 R HN 0.546 nan 8.270 nan 0.000 0.451 248 H N 2.070 121.092 119.070 -0.081 0.000 2.690 248 H HA 0.165 4.722 4.556 0.002 0.000 0.365 248 H C 0.951 176.105 175.328 -0.290 0.000 1.142 248 H CA 0.772 56.689 56.048 -0.218 0.000 1.417 248 H CB 1.637 31.243 29.762 -0.260 0.000 1.446 248 H HN 0.887 nan 8.280 nan 0.000 0.599 249 G N 1.769 110.412 108.800 -0.263 0.000 2.572 249 G HA2 -0.066 3.895 3.960 0.002 0.000 0.214 249 G HA3 -0.066 3.895 3.960 0.002 0.000 0.214 249 G C 0.109 174.590 174.900 -0.699 0.000 1.246 249 G CA -0.007 44.767 45.100 -0.542 0.000 0.835 249 G HN 0.452 nan 8.290 nan 0.000 0.551 250 V N 2.130 121.350 119.914 -1.157 0.000 2.509 250 V HA 0.262 4.383 4.120 0.002 0.000 0.297 250 V C 1.412 177.134 176.094 -0.621 0.000 1.014 250 V CA 1.519 63.250 62.300 -0.948 0.000 1.127 250 V CB 0.339 31.237 31.823 -1.542 0.000 0.925 250 V HN 1.370 nan 8.190 nan 0.000 0.480 251 S N 3.160 118.675 115.700 -0.308 0.000 1.860 251 S HA -0.306 4.165 4.470 0.002 0.000 0.241 251 S C 1.006 175.640 174.600 0.057 0.000 1.007 251 S CA 1.281 59.409 58.200 -0.121 0.000 1.412 251 S CB -1.783 61.347 63.200 -0.116 0.000 1.757 251 S HN 1.981 nan 8.310 nan 0.000 0.547 252 N N 1.109 119.797 118.700 -0.019 0.000 2.778 252 N HA -0.166 4.575 4.740 0.002 0.000 0.249 252 N C -0.031 175.452 175.510 -0.046 0.000 1.069 252 N CA 2.110 55.123 53.050 -0.062 0.000 0.831 252 N CB -1.675 36.823 38.487 0.017 0.000 1.142 252 N HN 1.932 nan 8.380 nan 0.000 0.573 253 A N -0.153 122.629 122.820 -0.063 0.000 2.340 253 A HA 0.514 4.835 4.320 0.002 0.000 0.268 253 A C 0.050 177.564 177.584 -0.117 0.000 1.100 253 A CA -0.374 51.532 52.037 -0.218 0.000 0.803 253 A CB 0.148 18.668 19.000 -0.799 0.000 1.043 253 A HN 0.325 nan 8.150 nan 0.000 0.488 254 F N 2.263 122.068 119.950 -0.240 0.000 2.412 254 F HA 0.522 5.050 4.527 0.002 0.000 0.348 254 F C -0.071 175.589 175.800 -0.232 0.000 1.102 254 F CA 0.342 58.206 58.000 -0.227 0.000 1.196 254 F CB 0.531 39.450 39.000 -0.134 0.000 1.144 254 F HN 0.612 nan 8.300 nan 0.000 0.541 255 Y N 4.382 124.205 120.300 -0.796 0.000 2.644 255 Y HA 0.793 5.344 4.550 0.002 0.000 0.338 255 Y C -2.340 173.196 175.900 -0.607 0.000 1.119 255 Y CA -1.890 55.837 58.100 -0.622 0.000 1.060 255 Y CB 1.318 39.271 38.460 -0.845 0.000 1.294 255 Y HN 0.666 nan 8.280 nan 0.000 0.472 256 L N 1.982 123.034 121.223 -0.286 0.000 2.565 256 L HA 0.549 4.890 4.340 0.002 0.000 0.261 256 L C -2.446 174.269 176.870 -0.260 0.000 0.932 256 L CA -0.840 53.861 54.840 -0.232 0.000 0.878 256 L CB 1.865 43.839 42.059 -0.142 0.000 1.333 256 L HN 0.695 nan 8.230 nan 0.000 0.409 257 Y N 5.682 126.107 120.300 0.209 0.000 2.331 257 Y HA 0.729 5.280 4.550 0.002 0.000 0.338 257 Y C 0.382 176.381 175.900 0.165 0.000 0.976 257 Y CA -0.597 57.632 58.100 0.216 0.000 1.137 257 Y CB 1.350 40.006 38.460 0.327 0.000 1.172 257 Y HN 0.591 nan 8.280 nan 0.000 0.478 258 I N 0.678 121.424 120.570 0.293 0.000 3.108 258 I HA 0.768 4.939 4.170 0.002 0.000 0.312 258 I C -1.549 174.699 176.117 0.218 0.000 1.095 258 I CA -1.429 60.017 61.300 0.244 0.000 1.000 258 I CB 2.558 40.713 38.000 0.258 0.000 1.229 258 I HN 0.393 nan 8.210 nan 0.000 0.454 259 L N 2.689 123.974 121.223 0.104 0.000 2.356 259 L HA 0.428 4.769 4.340 0.002 0.000 0.277 259 L C -0.707 175.872 176.870 -0.485 0.000 0.996 259 L CA -0.807 53.985 54.840 -0.079 0.000 0.822 259 L CB 1.674 43.682 42.059 -0.085 0.000 1.256 259 L HN 0.706 nan 8.230 nan 0.000 0.413 260 D N 3.267 123.298 120.400 -0.614 0.000 2.398 260 D HA 0.167 4.808 4.640 0.002 0.000 0.247 260 D C -2.013 173.879 176.300 -0.680 0.000 1.227 260 D CA -1.934 51.345 54.000 -1.203 0.000 0.980 260 D CB 0.657 41.115 40.800 -0.569 0.000 1.106 260 D HN 0.139 nan 8.370 nan 0.000 0.493 261 P HA -0.113 nan 4.420 nan 0.000 0.218 261 P C 0.234 177.406 177.300 -0.212 0.000 1.146 261 P CA 1.277 64.205 63.100 -0.287 0.000 0.820 261 P CB 0.150 31.752 31.700 -0.163 0.000 0.778 262 D N -2.100 118.165 120.400 -0.224 0.000 2.368 262 D HA 0.088 4.729 4.640 0.002 0.000 0.218 262 D C 0.144 176.218 176.300 -0.376 0.000 1.112 262 D CA -0.009 53.826 54.000 -0.276 0.000 0.834 262 D CB -0.403 40.209 40.800 -0.315 0.000 0.953 262 D HN -0.018 nan 8.370 nan 0.000 0.505 263 N N 0.669 119.195 118.700 -0.289 0.000 2.753 263 N HA -0.177 4.564 4.740 0.002 0.000 0.251 263 N C -0.479 174.921 175.510 -0.183 0.000 1.097 263 N CA 0.571 53.485 53.050 -0.227 0.000 0.786 263 N CB -1.397 36.979 38.487 -0.185 0.000 1.137 263 N HN 0.412 nan 8.380 nan 0.000 0.566 264 H N 0.701 119.742 119.070 -0.048 0.000 2.929 264 H HA 0.094 4.651 4.556 0.002 0.000 0.317 264 H C 1.128 176.483 175.328 0.046 0.000 1.031 264 H CA 0.171 56.228 56.048 0.014 0.000 1.466 264 H CB 0.446 30.261 29.762 0.089 0.000 1.482 264 H HN 0.220 nan 8.280 nan 0.000 0.561 265 R N 3.726 124.333 120.500 0.177 0.000 2.340 265 R HA 0.201 4.542 4.340 0.002 0.000 0.300 265 R C -0.689 175.809 176.300 0.329 0.000 1.069 265 R CA -0.510 55.705 56.100 0.193 0.000 0.984 265 R CB 0.279 30.627 30.300 0.080 0.000 1.003 265 R HN 0.415 nan 8.270 nan 0.000 0.459 266 I N 3.713 124.496 120.570 0.355 0.000 2.436 266 I HA 0.245 4.416 4.170 0.002 0.000 0.289 266 I C -0.094 176.206 176.117 0.305 0.000 1.010 266 I CA -0.541 60.992 61.300 0.388 0.000 1.098 266 I CB 1.593 39.861 38.000 0.448 0.000 1.266 266 I HN 0.734 nan 8.210 nan 0.000 0.434 267 E N 6.366 126.698 120.200 0.220 0.000 2.191 267 E HA 0.509 4.860 4.350 0.002 0.000 0.278 267 E C -1.211 175.446 176.600 0.095 0.000 0.972 267 E CA -0.660 55.742 56.400 0.003 0.000 0.804 267 E CB 1.468 31.070 29.700 -0.164 0.000 1.110 267 E HN 0.321 nan 8.360 nan 0.000 0.394 268 I N 4.228 124.830 120.570 0.053 0.000 2.441 268 I HA 0.363 4.534 4.170 0.002 0.000 0.295 268 I C -0.758 175.464 176.117 0.175 0.000 0.994 268 I CA -0.731 60.647 61.300 0.130 0.000 1.144 268 I CB 0.654 38.698 38.000 0.072 0.000 1.314 268 I HN 0.603 nan 8.210 nan 0.000 0.445 269 Y N 3.682 124.031 120.300 0.081 0.000 2.513 269 Y HA 0.595 5.146 4.550 0.002 0.000 0.340 269 Y C -0.737 175.252 175.900 0.148 0.000 1.055 269 Y CA -0.295 57.889 58.100 0.139 0.000 1.020 269 Y CB 2.180 40.751 38.460 0.185 0.000 1.301 269 Y HN 0.702 nan 8.280 nan 0.000 0.453 270 T N 4.765 119.257 114.554 -0.103 0.000 2.957 270 T HA 0.299 4.651 4.350 0.002 0.000 0.336 270 T C -1.567 173.081 174.700 -0.087 0.000 1.462 270 T CA -0.264 61.842 62.100 0.009 0.000 1.073 270 T CB 1.276 70.190 68.868 0.076 0.000 1.319 270 T HN 0.823 nan 8.240 nan 0.000 0.485 271 Q N 1.493 121.300 119.800 0.013 0.000 2.470 271 Q HA -0.138 4.203 4.340 0.002 0.000 0.290 271 Q C -0.413 175.600 176.000 0.021 0.000 1.353 271 Q CA 1.041 56.866 55.803 0.037 0.000 0.787 271 Q CB -1.203 27.559 28.738 0.040 0.000 1.158 271 Q HN 0.863 nan 8.270 nan 0.000 0.426 272 D N -0.180 120.229 120.400 0.016 0.000 2.440 272 D HA 0.313 4.954 4.640 0.002 0.000 0.269 272 D C 0.349 176.700 176.300 0.085 0.000 1.249 272 D CA 0.009 54.026 54.000 0.029 0.000 1.055 272 D CB 0.270 41.096 40.800 0.044 0.000 1.104 272 D HN 0.251 nan 8.370 nan 0.000 0.561 273 Y N -3.525 116.822 120.300 0.078 0.000 2.650 273 Y HA 0.499 5.050 4.550 0.002 0.000 0.331 273 Y C -0.576 175.381 175.900 0.096 0.000 1.082 273 Y CA -1.980 56.169 58.100 0.082 0.000 1.171 273 Y CB 0.259 38.750 38.460 0.051 0.000 1.326 273 Y HN 0.389 nan 8.280 nan 0.000 0.513 274 Y N 1.553 121.970 120.300 0.196 0.000 2.377 274 Y HA 0.355 4.906 4.550 0.002 0.000 0.330 274 Y C 0.819 176.782 175.900 0.104 0.000 1.108 274 Y CA 0.454 58.603 58.100 0.082 0.000 1.308 274 Y CB 1.246 39.755 38.460 0.081 0.000 1.216 274 Y HN 0.852 nan 8.280 nan 0.000 0.518 275 T N 0.370 114.467 114.554 -0.762 0.000 3.111 275 T HA 0.204 4.555 4.350 0.002 0.000 0.284 275 T C 1.488 175.693 174.700 -0.825 0.000 0.983 275 T CA 0.192 61.891 62.100 -0.669 0.000 0.900 275 T CB -0.051 68.435 68.868 -0.637 0.000 1.132 275 T HN 0.748 nan 8.240 nan 0.000 0.531 276 G N 1.278 109.210 108.800 -1.446 0.000 2.509 276 G HA2 0.008 3.970 3.960 0.002 0.000 0.218 276 G HA3 0.008 3.970 3.960 0.002 0.000 0.218 276 G C 0.150 174.977 174.900 -0.122 0.000 1.124 276 G CA 0.032 44.803 45.100 -0.549 0.000 0.776 276 G HN 0.459 nan 8.290 nan 0.000 0.547 277 D N 0.515 120.847 120.400 -0.113 0.000 2.389 277 D HA 0.198 4.839 4.640 0.002 0.000 0.247 277 D C -0.940 175.394 176.300 0.057 0.000 1.128 277 D CA -1.844 52.211 54.000 0.092 0.000 0.884 277 D CB 1.730 42.625 40.800 0.159 0.000 1.194 277 D HN 0.058 nan 8.370 nan 0.000 0.441 278 P HA -0.115 nan 4.420 nan 0.000 0.222 278 P C 0.306 177.636 177.300 0.049 0.000 1.147 278 P CA 0.916 64.046 63.100 0.050 0.000 0.790 278 P CB 0.284 32.006 31.700 0.037 0.000 0.780 279 D N -1.498 118.933 120.400 0.051 0.000 2.358 279 D HA -0.006 4.635 4.640 0.002 0.000 0.224 279 D C 0.223 176.554 176.300 0.051 0.000 1.123 279 D CA -0.908 53.120 54.000 0.047 0.000 0.833 279 D CB -1.655 39.169 40.800 0.041 0.000 0.946 279 D HN -0.031 nan 8.370 nan 0.000 0.505 280 N N 2.184 120.918 118.700 0.057 0.000 2.132 280 N HA -0.049 4.692 4.740 0.002 0.000 0.280 280 N C -2.285 173.262 175.510 0.061 0.000 1.318 280 N CA -0.460 52.625 53.050 0.057 0.000 0.822 280 N CB 0.345 38.862 38.487 0.051 0.000 1.058 280 N HN -0.002 nan 8.380 nan 0.000 0.489 281 P HA 0.054 nan 4.420 nan 0.000 0.267 281 P C -0.698 176.630 177.300 0.047 0.000 1.209 281 P CA -0.008 63.109 63.100 0.029 0.000 0.763 281 P CB 0.608 32.305 31.700 -0.005 0.000 0.816 282 T N 3.947 118.531 114.554 0.051 0.000 2.913 282 T HA 0.389 4.741 4.350 0.002 0.000 0.297 282 T C 0.530 175.251 174.700 0.034 0.000 1.029 282 T CA 0.014 62.155 62.100 0.069 0.000 1.104 282 T CB 0.171 69.085 68.868 0.076 0.000 0.964 282 T HN 0.202 nan 8.240 nan 0.000 0.532 283 I N 1.975 122.574 120.570 0.047 0.000 2.465 283 I HA 0.357 4.528 4.170 0.002 0.000 0.291 283 I C -0.014 176.120 176.117 0.027 0.000 1.014 283 I CA -0.719 60.564 61.300 -0.028 0.000 1.093 283 I CB 2.219 40.188 38.000 -0.052 0.000 1.267 283 I HN 0.500 nan 8.210 nan 0.000 0.431 284 T N 4.070 118.597 114.554 -0.045 0.000 2.824 284 T HA 0.448 4.799 4.350 0.002 0.000 0.282 284 T C -1.185 173.523 174.700 0.013 0.000 0.993 284 T CA -0.443 61.705 62.100 0.080 0.000 0.967 284 T CB 0.898 69.818 68.868 0.086 0.000 0.960 284 T HN 0.295 nan 8.240 nan 0.000 0.441 285 W N 2.178 123.508 121.300 0.051 0.000 2.578 285 W HA 0.475 5.136 4.660 0.002 0.000 0.346 285 W C 0.623 177.189 176.519 0.078 0.000 1.075 285 W CA -0.841 56.536 57.345 0.054 0.000 1.233 285 W CB 0.708 30.171 29.460 0.004 0.000 1.358 285 W HN 0.468 nan 8.180 nan 0.000 0.574 286 N N 1.299 120.192 118.700 0.321 0.000 2.520 286 N HA 0.002 4.743 4.740 0.002 0.000 0.273 286 N C 0.746 176.304 175.510 0.079 0.000 1.155 286 N CA 0.008 53.203 53.050 0.241 0.000 0.967 286 N CB 1.837 40.529 38.487 0.341 0.000 1.092 286 N HN 0.507 nan 8.380 nan 0.000 0.457 287 V N 4.528 124.384 119.914 -0.097 0.000 2.720 287 V HA -0.150 3.971 4.120 0.002 0.000 0.256 287 V C 1.465 177.183 176.094 -0.627 0.000 1.082 287 V CA 1.591 63.624 62.300 -0.446 0.000 1.101 287 V CB -0.777 30.516 31.823 -0.883 0.000 0.693 287 V HN 0.681 nan 8.190 nan 0.000 0.479 288 H N -1.020 117.850 119.070 -0.333 0.000 2.539 288 H HA 0.160 4.717 4.556 0.002 0.000 0.267 288 H C 0.535 175.317 175.328 -0.909 0.000 0.982 288 H CA 0.352 56.049 56.048 -0.586 0.000 1.146 288 H CB 0.039 29.381 29.762 -0.700 0.000 1.382 288 H HN 0.439 nan 8.280 nan 0.000 0.577 289 D N 1.539 121.504 120.400 -0.725 0.000 2.342 289 D HA -0.081 4.561 4.640 0.002 0.000 0.260 289 D C 1.031 177.051 176.300 -0.466 0.000 1.278 289 D CA -0.035 53.398 54.000 -0.945 0.000 0.910 289 D CB 0.357 41.092 40.800 -0.107 0.000 1.079 289 D HN 0.056 nan 8.370 nan 0.000 0.496 290 N N 2.890 121.327 118.700 -0.440 0.000 2.609 290 N HA -0.110 4.632 4.740 0.002 0.000 0.190 290 N C 0.899 176.363 175.510 -0.077 0.000 1.157 290 N CA 0.841 53.793 53.050 -0.164 0.000 0.918 290 N CB 0.203 38.688 38.487 -0.004 0.000 0.978 290 N HN 0.500 nan 8.380 nan 0.000 0.448 291 Q N -0.818 118.963 119.800 -0.032 0.000 2.282 291 Q HA 0.088 4.429 4.340 0.002 0.000 0.206 291 Q C 1.508 177.525 176.000 0.029 0.000 0.878 291 Q CA -0.195 55.637 55.803 0.047 0.000 0.944 291 Q CB 0.443 29.181 28.738 0.002 0.000 1.100 291 Q HN 0.498 nan 8.270 nan 0.000 0.509 292 R N 0.241 120.646 120.500 -0.159 0.000 2.090 292 R HA -0.002 4.339 4.340 0.002 0.000 0.228 292 R C 1.645 177.539 176.300 -0.677 0.000 1.110 292 R CA 0.845 56.562 56.100 -0.639 0.000 0.973 292 R CB 0.074 30.165 30.300 -0.348 0.000 0.869 292 R HN 0.055 nan 8.270 nan 0.000 0.440 293 R N -0.017 120.259 120.500 -0.373 0.000 2.121 293 R HA 0.099 4.440 4.340 0.002 0.000 0.206 293 R C -0.223 175.947 176.300 -0.215 0.000 1.094 293 R CA 0.626 56.520 56.100 -0.344 0.000 1.055 293 R CB 0.253 30.343 30.300 -0.350 0.000 0.964 293 R HN 0.156 nan 8.270 nan 0.000 0.473 294 D N -0.263 120.044 120.400 -0.154 0.000 2.425 294 D HA 0.026 4.667 4.640 0.002 0.000 0.240 294 D C 0.334 176.620 176.300 -0.024 0.000 1.080 294 D CA -0.428 53.523 54.000 -0.081 0.000 0.836 294 D CB 0.731 41.504 40.800 -0.046 0.000 1.125 294 D HN 0.157 nan 8.370 nan 0.000 0.525 295 W N 4.564 125.684 121.300 -0.299 0.000 2.392 295 W HA -0.122 4.539 4.660 0.002 0.000 0.279 295 W C 0.015 176.585 176.519 0.086 0.000 1.225 295 W CA 0.264 57.524 57.345 -0.141 0.000 1.233 295 W CB 0.126 29.478 29.460 -0.179 0.000 1.122 295 W HN 0.619 nan 8.180 nan 0.000 0.561 296 W N 0.207 121.560 121.300 0.090 0.000 3.256 296 W HA 0.290 4.952 4.660 0.002 0.000 0.269 296 W C 1.810 178.312 176.519 -0.029 0.000 1.310 296 W CA 0.535 57.868 57.345 -0.019 0.000 1.673 296 W CB -1.449 28.036 29.460 0.041 0.000 1.115 296 W HN 0.201 nan 8.180 nan 0.000 0.686 297 G N 1.167 110.047 108.800 0.134 0.000 2.148 297 G HA2 -0.300 3.661 3.960 0.002 0.000 0.254 297 G HA3 -0.300 3.661 3.960 0.002 0.000 0.254 297 G C 0.340 175.277 174.900 0.062 0.000 0.981 297 G CA -0.098 45.048 45.100 0.075 0.000 0.670 297 G HN 0.151 nan 8.290 nan 0.000 0.528 298 N N 1.759 120.520 118.700 0.101 0.000 2.454 298 N HA 0.324 5.065 4.740 0.002 0.000 0.254 298 N C -1.952 173.563 175.510 0.009 0.000 1.228 298 N CA -0.654 52.444 53.050 0.081 0.000 0.900 298 N CB 0.858 39.421 38.487 0.126 0.000 1.089 298 N HN 0.239 nan 8.380 nan 0.000 0.449 299 P HA 0.077 nan 4.420 nan 0.000 0.274 299 P C -0.464 176.797 177.300 -0.066 0.000 1.231 299 P CA -0.300 62.782 63.100 -0.029 0.000 0.790 299 P CB 0.696 32.408 31.700 0.019 0.000 0.951 300 V N 3.415 123.275 119.914 -0.091 0.000 2.427 300 V HA 0.017 4.139 4.120 0.002 0.000 0.268 300 V C 0.874 176.907 176.094 -0.101 0.000 1.046 300 V CA -0.564 61.617 62.300 -0.199 0.000 0.970 300 V CB 0.884 32.506 31.823 -0.335 0.000 1.001 300 V HN 0.283 nan 8.190 nan 0.000 0.476 301 V N 9.371 129.219 119.914 -0.110 0.000 2.584 301 V HA 0.001 4.122 4.120 0.002 0.000 0.303 301 V C -0.842 175.275 176.094 0.037 0.000 1.035 301 V CA -0.348 61.934 62.300 -0.031 0.000 1.172 301 V CB 0.882 32.700 31.823 -0.009 0.000 0.896 301 V HN 0.832 nan 8.190 nan 0.000 0.486 302 P HA -0.136 nan 4.420 nan 0.000 0.218 302 P C 1.736 179.137 177.300 0.170 0.000 1.148 302 P CA 1.569 64.780 63.100 0.185 0.000 0.822 302 P CB 0.015 31.794 31.700 0.130 0.000 0.784 303 S N -2.671 113.087 115.700 0.096 0.000 2.474 303 S HA -0.166 4.306 4.470 0.002 0.000 0.235 303 S C 1.886 176.514 174.600 0.047 0.000 0.997 303 S CA 0.233 58.467 58.200 0.057 0.000 0.949 303 S CB -1.603 61.608 63.200 0.019 0.000 0.766 303 S HN 0.229 nan 8.310 nan 0.000 0.517 304 W N 1.186 122.402 121.300 -0.139 0.000 2.436 304 W HA 0.038 4.699 4.660 0.002 0.000 0.284 304 W C 1.417 177.871 176.519 -0.109 0.000 1.225 304 W CA 0.886 58.102 57.345 -0.215 0.000 1.271 304 W CB -0.167 29.051 29.460 -0.403 0.000 1.114 304 W HN 0.285 nan 8.180 nan 0.000 0.559 305 Y N -0.503 119.983 120.300 0.310 0.000 2.395 305 Y HA -0.086 4.465 4.550 0.002 0.000 0.293 305 Y C 2.802 178.737 175.900 0.059 0.000 1.123 305 Y CA 1.840 60.053 58.100 0.189 0.000 1.227 305 Y CB -1.099 37.464 38.460 0.173 0.000 1.012 305 Y HN 0.012 nan 8.280 nan 0.000 0.552 306 T N -3.581 111.070 114.554 0.162 0.000 3.023 306 T HA 0.104 4.455 4.350 0.002 0.000 0.249 306 T C 0.438 175.129 174.700 -0.014 0.000 1.050 306 T CA 0.101 62.247 62.100 0.076 0.000 1.088 306 T CB 0.122 69.034 68.868 0.074 0.000 0.946 306 T HN -0.129 nan 8.240 nan 0.000 0.480 307 E N 1.535 121.685 120.200 -0.083 0.000 2.191 307 E HA 0.790 5.141 4.350 0.002 0.000 0.278 307 E C -0.585 175.858 176.600 -0.263 0.000 0.972 307 E CA -0.536 55.780 56.400 -0.140 0.000 0.804 307 E CB 1.820 31.444 29.700 -0.128 0.000 1.110 307 E HN 0.562 nan 8.360 nan 0.000 0.394 308 A N 1.626 124.325 122.820 -0.201 0.000 2.586 308 A HA 0.584 4.905 4.320 0.002 0.000 0.290 308 A C -0.749 176.775 177.584 -0.101 0.000 1.086 308 A CA -0.681 51.222 52.037 -0.223 0.000 0.665 308 A CB 1.248 20.125 19.000 -0.206 0.000 1.279 308 A HN 0.392 nan 8.150 nan 0.000 0.423 309 S N 0.673 116.351 115.700 -0.036 0.000 2.586 309 S HA 0.365 4.836 4.470 0.002 0.000 0.274 309 S C 0.107 174.714 174.600 0.012 0.000 1.281 309 S CA -0.478 57.746 58.200 0.042 0.000 1.035 309 S CB 0.685 64.024 63.200 0.231 0.000 0.962 309 S HN 0.540 nan 8.310 nan 0.000 0.512 310 K N 1.246 121.646 120.400 0.001 0.000 2.380 310 K HA 0.263 4.584 4.320 0.002 0.000 0.267 310 K C 0.052 176.634 176.600 -0.029 0.000 0.990 310 K CA -0.293 55.975 56.287 -0.031 0.000 0.946 310 K CB 0.298 32.779 32.500 -0.033 0.000 0.937 310 K HN 0.451 nan 8.250 nan 0.000 0.491 311 V N -0.132 119.730 119.914 -0.087 0.000 2.960 311 V HA 0.566 4.687 4.120 0.002 0.000 0.315 311 V C -0.661 175.368 176.094 -0.109 0.000 1.087 311 V CA -1.128 61.110 62.300 -0.104 0.000 0.982 311 V CB 1.364 33.088 31.823 -0.164 0.000 1.039 311 V HN 0.557 nan 8.190 nan 0.000 0.437 312 L N 2.588 123.755 121.223 -0.093 0.000 2.344 312 L HA 0.588 4.930 4.340 0.002 0.000 0.272 312 L C -0.156 176.660 176.870 -0.091 0.000 1.035 312 L CA -0.726 54.065 54.840 -0.081 0.000 0.807 312 L CB 1.807 43.831 42.059 -0.059 0.000 1.237 312 L HN 1.011 nan 8.230 nan 0.000 0.442 313 D N 1.059 121.413 120.400 -0.077 0.000 2.451 313 D HA 0.122 4.763 4.640 0.002 0.000 0.259 313 D C 0.642 176.915 176.300 -0.046 0.000 1.201 313 D CA -0.612 53.347 54.000 -0.069 0.000 1.028 313 D CB 0.759 41.521 40.800 -0.063 0.000 1.095 313 D HN 0.119 nan 8.370 nan 0.000 0.539 314 L N -0.103 121.102 121.223 -0.030 0.000 2.622 314 L HA 0.039 4.380 4.340 0.002 0.000 0.233 314 L C 0.940 177.824 176.870 0.024 0.000 1.156 314 L CA 1.118 55.957 54.840 -0.001 0.000 0.866 314 L CB -1.065 41.007 42.059 0.022 0.000 0.980 314 L HN 0.398 nan 8.230 nan 0.000 0.448 315 D N -0.887 119.517 120.400 0.006 0.000 2.369 315 D HA 0.192 4.833 4.640 0.002 0.000 0.211 315 D C 1.642 177.945 176.300 0.005 0.000 1.077 315 D CA 0.838 54.845 54.000 0.011 0.000 0.842 315 D CB 0.668 41.469 40.800 0.002 0.000 0.947 315 D HN 0.266 nan 8.370 nan 0.000 0.509 316 G N 1.365 110.162 108.800 -0.005 0.000 2.143 316 G HA2 -0.247 3.714 3.960 0.002 0.000 0.249 316 G HA3 -0.247 3.714 3.960 0.002 0.000 0.249 316 G C 0.217 175.105 174.900 -0.019 0.000 0.981 316 G CA -0.301 44.793 45.100 -0.010 0.000 0.665 316 G HN 0.192 nan 8.290 nan 0.000 0.528 317 N N -0.153 118.531 118.700 -0.026 0.000 2.487 317 N HA 0.463 5.205 4.740 0.002 0.000 0.292 317 N C 0.504 175.985 175.510 -0.048 0.000 1.108 317 N CA -0.377 52.653 53.050 -0.033 0.000 0.956 317 N CB 1.905 40.373 38.487 -0.031 0.000 1.176 317 N HN 0.039 nan 8.380 nan 0.000 0.484 318 V N 2.564 122.449 119.914 -0.049 0.000 2.585 318 V HA -0.041 4.080 4.120 0.002 0.000 0.296 318 V C 0.844 176.889 176.094 -0.081 0.000 1.035 318 V CA -0.118 62.144 62.300 -0.064 0.000 1.084 318 V CB 0.343 32.133 31.823 -0.055 0.000 0.953 318 V HN 0.449 nan 8.190 nan 0.000 0.483 319 Q N 3.180 122.913 119.800 -0.111 0.000 2.337 319 Q HA 0.120 4.461 4.340 0.002 0.000 0.270 319 Q C 0.362 176.289 176.000 -0.121 0.000 1.002 319 Q CA 0.063 55.785 55.803 -0.134 0.000 0.888 319 Q CB 0.712 29.328 28.738 -0.205 0.000 1.222 319 Q HN 0.755 nan 8.270 nan 0.000 0.400 320 E N 1.942 122.079 120.200 -0.105 0.000 2.414 320 E HA -0.018 4.333 4.350 0.002 0.000 0.263 320 E C -0.682 175.854 176.600 -0.106 0.000 1.000 320 E CA -0.205 56.141 56.400 -0.090 0.000 0.914 320 E CB 0.507 30.162 29.700 -0.075 0.000 0.948 320 E HN 0.302 nan 8.360 nan 0.000 0.444 321 I N 4.757 125.274 120.570 -0.088 0.000 2.365 321 I HA 0.138 4.309 4.170 0.002 0.000 0.291 321 I C -0.130 175.946 176.117 -0.068 0.000 1.004 321 I CA -0.151 61.098 61.300 -0.086 0.000 1.311 321 I CB 1.061 39.019 38.000 -0.071 0.000 1.401 321 I HN 0.422 nan 8.210 nan 0.000 0.491 322 I N 6.258 126.786 120.570 -0.069 0.000 2.359 322 I HA 0.229 4.400 4.170 0.002 0.000 0.294 322 I C 0.415 176.509 176.117 -0.038 0.000 0.987 322 I CA -0.312 60.957 61.300 -0.052 0.000 1.225 322 I CB 0.834 38.800 38.000 -0.056 0.000 1.366 322 I HN 0.507 nan 8.210 nan 0.000 0.466 323 E N 5.098 125.281 120.200 -0.028 0.000 2.354 323 E HA 0.180 4.532 4.350 0.002 0.000 0.269 323 E C -0.001 176.589 176.600 -0.016 0.000 1.036 323 E CA -0.605 55.784 56.400 -0.018 0.000 0.876 323 E CB 0.848 30.539 29.700 -0.014 0.000 1.009 323 E HN 0.360 nan 8.360 nan 0.000 0.416 324 R N 1.213 121.708 120.500 -0.009 0.000 2.491 324 R HA 0.017 4.358 4.340 0.002 0.000 0.283 324 R C 0.783 177.077 176.300 -0.009 0.000 1.072 324 R CA 0.459 56.554 56.100 -0.009 0.000 1.048 324 R CB 0.495 30.794 30.300 -0.001 0.000 0.983 324 R HN 0.650 nan 8.270 nan 0.000 0.450 325 T N -0.900 113.645 114.554 -0.016 0.000 3.000 325 T HA 0.086 4.437 4.350 0.002 0.000 0.248 325 T C 0.279 174.969 174.700 -0.016 0.000 1.034 325 T CA -0.328 61.765 62.100 -0.012 0.000 1.060 325 T CB 0.134 68.994 68.868 -0.013 0.000 0.983 325 T HN 0.481 nan 8.240 nan 0.000 0.482 326 D N 2.877 123.256 120.400 -0.035 0.000 2.370 326 D HA 0.164 4.806 4.640 0.002 0.000 0.235 326 D C -0.042 176.236 176.300 -0.036 0.000 1.228 326 D CA 0.162 54.125 54.000 -0.062 0.000 0.884 326 D CB 0.159 40.886 40.800 -0.122 0.000 1.201 326 D HN 0.247 nan 8.370 nan 0.000 0.456 327 D N -0.442 119.939 120.400 -0.032 0.000 2.449 327 D HA 0.006 4.647 4.640 0.002 0.000 0.236 327 D C 0.092 176.488 176.300 0.159 0.000 1.149 327 D CA 0.356 54.404 54.000 0.080 0.000 0.878 327 D CB 0.372 41.279 40.800 0.179 0.000 1.198 327 D HN 0.058 nan 8.370 nan 0.000 0.446 328 S N 0.849 116.632 115.700 0.139 0.000 2.452 328 S HA 0.048 4.519 4.470 0.002 0.000 0.284 328 S C 1.127 175.745 174.600 0.030 0.000 1.171 328 S CA -0.615 57.634 58.200 0.082 0.000 1.064 328 S CB 0.956 64.160 63.200 0.007 0.000 0.967 328 S HN 0.455 nan 8.310 nan 0.000 0.484 329 E N 3.994 124.173 120.200 -0.034 0.000 2.097 329 E HA -0.204 4.147 4.350 0.002 0.000 0.196 329 E C 1.755 177.972 176.600 -0.638 0.000 1.000 329 E CA 1.646 57.767 56.400 -0.464 0.000 0.804 329 E CB -0.177 29.279 29.700 -0.407 0.000 0.740 329 E HN 0.855 nan 8.360 nan 0.000 0.454 330 L N 0.630 121.395 121.223 -0.763 0.000 2.017 330 L HA -0.204 4.137 4.340 0.002 0.000 0.208 330 L C 2.283 179.001 176.870 -0.254 0.000 1.073 330 L CA 1.612 56.055 54.840 -0.662 0.000 0.745 330 L CB -0.238 41.589 42.059 -0.387 0.000 0.894 330 L HN 0.128 nan 8.230 nan 0.000 0.432 331 E N -0.000 120.111 120.200 -0.147 0.000 2.051 331 E HA -0.192 4.159 4.350 0.002 0.000 0.192 331 E C 2.223 178.813 176.600 -0.017 0.000 0.991 331 E CA 1.809 58.186 56.400 -0.039 0.000 0.799 331 E CB -0.639 29.065 29.700 0.007 0.000 0.748 331 E HN 0.636 nan 8.360 nan 0.000 0.449 332 V N -0.189 119.693 119.914 -0.053 0.000 3.078 332 V HA -0.086 4.036 4.120 0.002 0.000 0.265 332 V C 1.971 178.023 176.094 -0.071 0.000 1.122 332 V CA 2.015 64.311 62.300 -0.007 0.000 1.141 332 V CB -0.855 30.954 31.823 -0.023 0.000 0.735 332 V HN 0.284 nan 8.190 nan 0.000 0.498 333 T N -0.890 113.562 114.554 -0.171 0.000 3.056 333 T HA 0.269 4.620 4.350 0.002 0.000 0.243 333 T C 1.584 176.262 174.700 -0.036 0.000 0.995 333 T CA 0.937 62.940 62.100 -0.163 0.000 1.091 333 T CB 0.015 68.723 68.868 -0.267 0.000 0.990 333 T HN 0.660 nan 8.240 nan 0.000 0.464 334 I N -0.925 119.631 120.570 -0.024 0.000 4.403 334 I HA 0.578 4.749 4.170 0.002 0.000 0.331 334 I C 1.143 177.296 176.117 0.059 0.000 1.327 334 I CA -0.845 60.477 61.300 0.037 0.000 1.175 334 I CB -0.036 37.998 38.000 0.056 0.000 1.165 334 I HN 0.214 nan 8.210 nan 0.000 0.413 335 G N 0.928 109.755 108.800 0.044 0.000 2.683 335 G HA2 0.366 4.327 3.960 0.002 0.000 0.260 335 G HA3 0.366 4.327 3.960 0.002 0.000 0.260 335 G C 1.107 176.060 174.900 0.088 0.000 1.238 335 G CA 0.196 45.332 45.100 0.060 0.000 0.934 335 G HN 0.313 nan 8.290 nan 0.000 0.534 336 A N -0.577 122.294 122.820 0.084 0.000 1.958 336 A HA -0.104 4.217 4.320 0.002 0.000 0.221 336 A C 1.687 179.340 177.584 0.114 0.000 1.178 336 A CA 2.253 54.346 52.037 0.093 0.000 0.642 336 A CB -0.205 18.840 19.000 0.074 0.000 0.816 336 A HN 0.489 nan 8.150 nan 0.000 0.453 337 D N -1.026 119.444 120.400 0.117 0.000 2.363 337 D HA 0.240 4.881 4.640 0.002 0.000 0.214 337 D C 0.885 177.307 176.300 0.203 0.000 1.093 337 D CA 0.666 54.753 54.000 0.144 0.000 0.837 337 D CB 0.056 40.928 40.800 0.120 0.000 0.948 337 D HN 0.386 nan 8.370 nan 0.000 0.507 338 G N 0.552 109.468 108.800 0.192 0.000 2.547 338 G HA2 0.533 4.494 3.960 0.002 0.000 0.291 338 G HA3 0.533 4.494 3.960 0.002 0.000 0.291 338 G C -0.602 174.495 174.900 0.328 0.000 1.211 338 G CA -0.535 44.698 45.100 0.221 0.000 0.950 338 G HN 0.113 nan 8.290 nan 0.000 0.504 339 F N -1.707 118.319 119.950 0.127 0.000 2.678 339 F HA 0.775 5.303 4.527 0.002 0.000 0.308 339 F C -0.714 175.155 175.800 0.116 0.000 1.118 339 F CA -1.192 56.810 58.000 0.004 0.000 0.959 339 F CB 1.331 40.213 39.000 -0.197 0.000 1.305 339 F HN 0.523 nan 8.300 nan 0.000 0.443 340 S N 1.473 117.197 115.700 0.040 0.000 2.595 340 S HA 0.839 5.310 4.470 0.002 0.000 0.281 340 S C -1.426 173.285 174.600 0.185 0.000 1.117 340 S CA -0.731 57.447 58.200 -0.037 0.000 0.873 340 S CB 1.988 65.173 63.200 -0.025 0.000 1.108 340 S HN 0.890 nan 8.310 nan 0.000 0.477 341 F N -1.469 118.570 119.950 0.148 0.000 2.588 341 F HA 0.715 5.243 4.527 0.002 0.000 0.314 341 F C 0.743 176.605 175.800 0.104 0.000 1.069 341 F CA -0.923 57.144 58.000 0.112 0.000 0.931 341 F CB 0.829 39.921 39.000 0.154 0.000 1.260 341 F HN 0.461 nan 8.300 nan 0.000 0.465 342 T N -0.065 114.700 114.554 0.352 0.000 2.866 342 T HA 0.176 4.527 4.350 0.002 0.000 0.250 342 T C 0.528 175.467 174.700 0.399 0.000 1.033 342 T CA 0.671 62.934 62.100 0.271 0.000 1.145 342 T CB -0.144 68.806 68.868 0.138 0.000 0.866 342 T HN 0.465 nan 8.240 nan 0.000 0.434 343 R N 1.199 121.880 120.500 0.301 0.000 2.387 343 R HA 0.677 5.018 4.340 0.002 0.000 0.314 343 R C -0.557 175.646 176.300 -0.161 0.000 0.958 343 R CA -0.555 55.626 56.100 0.135 0.000 0.846 343 R CB 1.319 31.644 30.300 0.041 0.000 1.147 343 R HN 0.284 nan 8.270 nan 0.000 0.447 344 A N 1.764 124.263 122.820 -0.535 0.000 2.567 344 A HA 0.350 4.671 4.320 0.002 0.000 0.240 344 A C 1.382 178.695 177.584 -0.452 0.000 1.053 344 A CA 1.007 52.415 52.037 -1.049 0.000 0.755 344 A CB -0.464 18.110 19.000 -0.710 0.000 0.978 344 A HN 1.010 nan 8.150 nan 0.000 0.507 345 G N 1.600 110.173 108.800 -0.379 0.000 2.184 345 G HA2 -0.224 3.737 3.960 0.002 0.000 0.264 345 G HA3 -0.224 3.737 3.960 0.002 0.000 0.264 345 G C 0.019 174.856 174.900 -0.106 0.000 0.975 345 G CA 0.579 45.574 45.100 -0.174 0.000 0.642 345 G HN 1.076 nan 8.290 nan 0.000 0.536 346 D N 0.039 120.382 120.400 -0.094 0.000 2.233 346 D HA 0.514 5.155 4.640 0.002 0.000 0.240 346 D C 1.298 177.599 176.300 0.001 0.000 1.074 346 D CA -0.699 53.279 54.000 -0.037 0.000 0.838 346 D CB 0.876 41.662 40.800 -0.023 0.000 1.124 346 D HN 0.042 nan 8.370 nan 0.000 0.475 347 E N 1.535 121.735 120.200 0.001 0.000 2.216 347 E HA -0.081 4.270 4.350 0.002 0.000 0.192 347 E C -0.057 176.541 176.600 -0.003 0.000 0.988 347 E CA 0.468 56.884 56.400 0.026 0.000 0.834 347 E CB 0.073 29.777 29.700 0.006 0.000 0.772 347 E HN 0.497 nan 8.360 nan 0.000 0.479 348 D N 0.174 120.563 120.400 -0.018 0.000 2.382 348 D HA 0.142 4.783 4.640 0.002 0.000 0.259 348 D C 0.899 177.165 176.300 -0.056 0.000 1.224 348 D CA 0.946 54.926 54.000 -0.034 0.000 0.894 348 D CB 0.314 41.103 40.800 -0.020 0.000 1.127 348 D HN 0.271 nan 8.370 nan 0.000 0.487 349 G N 2.505 111.226 108.800 -0.131 0.000 2.143 349 G HA2 -0.220 3.741 3.960 0.002 0.000 0.249 349 G HA3 -0.220 3.741 3.960 0.002 0.000 0.249 349 G C 0.442 175.088 174.900 -0.424 0.000 0.981 349 G CA 0.313 45.286 45.100 -0.212 0.000 0.665 349 G HN 0.569 nan 8.290 nan 0.000 0.528 350 S N -0.731 114.730 115.700 -0.398 0.000 2.654 350 S HA 0.805 5.277 4.470 0.002 0.000 0.283 350 S C -0.751 173.445 174.600 -0.674 0.000 1.180 350 S CA -0.362 57.624 58.200 -0.357 0.000 1.021 350 S CB 0.912 64.108 63.200 -0.007 0.000 1.018 350 S HN 0.341 nan 8.310 nan 0.000 0.532 351 Y N 1.188 121.486 120.300 -0.003 0.000 2.406 351 Y HA 0.432 4.982 4.550 0.001 0.000 0.340 351 Y C 0.133 175.963 175.900 -0.117 0.000 0.975 351 Y CA -0.783 57.323 58.100 0.011 0.000 1.056 351 Y CB 1.238 39.720 38.460 0.036 0.000 1.210 351 Y HN 0.581 nan 8.280 nan 0.000 0.448 352 H N 1.487 120.724 119.070 0.277 0.000 2.658 352 H HA 0.393 4.950 4.556 0.002 0.000 0.337 352 H C 0.797 176.236 175.328 0.184 0.000 1.009 352 H CA -0.240 55.942 56.048 0.223 0.000 1.231 352 H CB 1.967 31.802 29.762 0.122 0.000 1.508 352 H HN 0.953 nan 8.280 nan 0.000 0.517 353 G N 3.274 112.235 108.800 0.269 0.000 2.168 353 G HA2 -0.269 3.692 3.960 0.002 0.000 0.263 353 G HA3 -0.269 3.692 3.960 0.002 0.000 0.263 353 G C 0.202 175.196 174.900 0.157 0.000 0.977 353 G CA 1.059 46.273 45.100 0.191 0.000 0.659 353 G HN 0.750 nan 8.290 nan 0.000 0.533 354 Q N -2.052 117.849 119.800 0.167 0.000 2.832 354 Q HA 0.823 5.164 4.340 0.002 0.000 0.331 354 Q C -0.208 175.853 176.000 0.101 0.000 0.833 354 Q CA -0.518 55.363 55.803 0.131 0.000 0.794 354 Q CB 0.611 29.428 28.738 0.131 0.000 1.387 354 Q HN 1.292 nan 8.270 nan 0.000 0.508 355 A N 0.821 123.671 122.820 0.051 0.000 2.247 355 A HA 0.730 5.051 4.320 0.002 0.000 0.313 355 A C 0.035 177.443 177.584 -0.295 0.000 1.109 355 A CA -0.067 51.940 52.037 -0.050 0.000 0.890 355 A CB 0.794 19.808 19.000 0.023 0.000 1.239 355 A HN 0.789 nan 8.150 nan 0.000 0.506 356 S N -0.189 115.184 115.700 -0.545 0.000 2.634 356 S HA 0.411 4.882 4.470 0.002 0.000 0.261 356 S C -0.112 174.238 174.600 -0.417 0.000 1.271 356 S CA -0.024 57.529 58.200 -1.079 0.000 0.985 356 S CB 0.385 63.125 63.200 -0.766 0.000 0.968 356 S HN 0.727 nan 8.310 nan 0.000 0.568 357 K N -0.407 119.792 120.400 -0.335 0.000 3.209 357 K HA -0.185 4.136 4.320 0.002 0.000 0.289 357 K C 0.927 177.278 176.600 -0.415 0.000 1.191 357 K CA 1.078 57.254 56.287 -0.186 0.000 0.851 357 K CB -2.416 30.066 32.500 -0.031 0.000 1.242 357 K HN 1.891 nan 8.250 nan 0.000 0.480 358 G N -0.873 107.735 108.800 -0.320 0.000 2.176 358 G HA2 -0.284 3.677 3.960 0.002 0.000 0.232 358 G HA3 -0.284 3.677 3.960 0.002 0.000 0.232 358 G C -0.123 174.549 174.900 -0.380 0.000 0.986 358 G CA 0.109 44.997 45.100 -0.353 0.000 0.643 358 G HN 0.163 nan 8.290 nan 0.000 0.522 359 F N 1.093 121.027 119.950 -0.026 0.000 2.422 359 F HA 0.713 5.241 4.527 0.002 0.000 0.333 359 F C 0.774 176.574 175.800 -0.001 0.000 1.095 359 F CA -0.793 57.200 58.000 -0.012 0.000 1.038 359 F CB 1.537 40.524 39.000 -0.023 0.000 1.156 359 F HN -0.090 nan 8.300 nan 0.000 0.483 360 K N 1.822 122.363 120.400 0.236 0.000 2.168 360 K HA 0.597 4.918 4.320 0.002 0.000 0.239 360 K C -0.747 175.928 176.600 0.126 0.000 0.999 360 K CA -0.869 55.507 56.287 0.149 0.000 0.900 360 K CB 1.177 33.747 32.500 0.116 0.000 1.111 360 K HN 0.465 nan 8.250 nan 0.000 0.452 361 L N 1.616 122.894 121.223 0.092 0.000 2.380 361 L HA 0.188 4.529 4.340 0.002 0.000 0.273 361 L C 1.067 177.971 176.870 0.056 0.000 1.138 361 L CA -0.392 54.489 54.840 0.068 0.000 0.832 361 L CB 0.558 42.658 42.059 0.068 0.000 1.124 361 L HN 0.773 nan 8.230 nan 0.000 0.454 362 G N 0.000 108.822 108.800 0.036 0.000 5.446 362 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 362 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 362 G CA 0.000 45.117 45.100 0.028 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925