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 2csu_1_A DATA FIRST_RESID 2 DATA SEQUENCE LDYFFNPKGI AVIGASNDPK KLGYEVFKNL KEYKKGKVYP VNIKEEEVQG DATA SEQUENCE VKAYKSVKDI PDEIDLAIIV VPKRFVKDTL IQCGEKGVKG VVIITAGFGE DATA SEQUENCE TGEEGKREEK ELVEIAHKYG XRIIGPNCVG IXNTHVDLNA TFITVAKKGN DATA SEQUENCE VAFISQSGAL GAGIVYKTIK EDIGFSKFIS VGNXADVDFA ELXEYLADTE DATA SEQUENCE EDKAIALYIE GVRNGKKFXE VAKRVTKKKP IIALKAGXXX XXXXXXXXXX DATA SEQUENCE XXXXXSWKIY EAAFKQSGVL VANTIDEXLS XARAFSQPLP RGNKVAIXTN DATA SEQUENCE AGGPGVLTAD ELDKRGLKLA TLEEKTIEEL RSFLPPXAAV KNPVDXIASA DATA SEQUENCE RGEDYYRTAK LLLQDPNVDX LIAICVVPTF AGXTLTEHAE GIIRAVKEVN DATA SEQUENCE NEKPVLAXFX AGYVSEKAKE LLEKNGIPTY ERPEDVASAA YALVEQAKNV DATA SEQUENCE GI 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.334 176.870 -0.894 0.000 1.165 2 L CA 0.000 54.429 54.840 -0.685 0.000 0.813 2 L CB 0.000 41.831 42.059 -0.379 0.000 0.961 3 D N 0.283 120.267 120.400 -0.694 0.000 2.216 3 D HA -0.105 4.509 4.640 -0.045 0.000 0.208 3 D C 1.961 178.130 176.300 -0.218 0.000 0.960 3 D CA 1.161 55.023 54.000 -0.231 0.000 0.861 3 D CB 0.133 40.985 40.800 0.088 0.000 0.985 3 D HN 0.451 nan 8.370 nan 0.000 0.493 4 Y N -1.439 118.803 120.300 -0.096 0.000 2.651 4 Y HA 0.035 4.557 4.550 -0.047 0.000 0.296 4 Y C 1.356 177.071 175.900 -0.308 0.000 1.150 4 Y CA 0.197 58.189 58.100 -0.180 0.000 1.348 4 Y CB -1.116 37.188 38.460 -0.260 0.000 0.983 4 Y HN -0.087 nan 8.280 nan 0.000 0.555 5 F N -0.505 119.122 119.950 -0.539 0.000 2.187 5 F HA 0.053 4.551 4.527 -0.048 0.000 0.295 5 F C 1.347 176.693 175.800 -0.756 0.000 1.091 5 F CA 0.996 58.576 58.000 -0.700 0.000 1.308 5 F CB -0.479 37.781 39.000 -1.233 0.000 1.030 5 F HN 0.034 nan 8.300 nan 0.000 0.487 6 F N -1.673 118.323 119.950 0.077 0.000 2.721 6 F HA 0.227 4.724 4.527 -0.050 0.000 0.301 6 F C 0.526 176.393 175.800 0.111 0.000 1.096 6 F CA 0.154 58.210 58.000 0.094 0.000 1.308 6 F CB -0.088 38.996 39.000 0.140 0.000 1.086 6 F HN -0.200 nan 8.300 nan 0.000 0.587 7 N N 0.937 119.770 118.700 0.222 0.000 2.672 7 N HA 0.168 4.882 4.740 -0.045 0.000 0.295 7 N C -2.903 172.717 175.510 0.183 0.000 1.924 7 N CA -0.778 52.411 53.050 0.231 0.000 0.851 7 N CB 0.955 39.582 38.487 0.233 0.000 1.281 7 N HN -0.020 nan 8.380 nan 0.000 0.494 8 P HA 0.186 nan 4.420 nan 0.000 0.275 8 P C 0.287 177.708 177.300 0.202 0.000 1.228 8 P CA -0.142 63.026 63.100 0.113 0.000 0.786 8 P CB 1.803 33.508 31.700 0.010 0.000 0.927 9 K N 0.891 121.379 120.400 0.148 0.000 2.352 9 K HA 0.256 4.550 4.320 -0.045 0.000 0.194 9 K C 1.001 177.698 176.600 0.161 0.000 1.038 9 K CA 0.257 56.632 56.287 0.146 0.000 1.023 9 K CB 0.464 33.022 32.500 0.096 0.000 0.840 9 K HN 0.624 nan 8.250 nan 0.000 0.519 10 G N 1.713 110.606 108.800 0.154 0.000 2.668 10 G HA2 0.488 4.421 3.960 -0.045 0.000 0.284 10 G HA3 0.488 4.421 3.960 -0.045 0.000 0.284 10 G C -1.102 173.902 174.900 0.174 0.000 1.456 10 G CA -0.603 44.624 45.100 0.212 0.000 1.214 10 G HN -0.029 nan 8.290 nan 0.000 0.568 11 I N 1.737 122.437 120.570 0.217 0.000 2.404 11 I HA 0.625 4.769 4.170 -0.045 0.000 0.293 11 I C 0.394 176.658 176.117 0.244 0.000 0.992 11 I CA -0.974 60.421 61.300 0.158 0.000 1.149 11 I CB 2.266 40.320 38.000 0.091 0.000 1.315 11 I HN 0.550 nan 8.210 nan 0.000 0.446 12 A N 6.422 129.337 122.820 0.159 0.000 2.287 12 A HA 0.680 4.973 4.320 -0.045 0.000 0.317 12 A C -0.610 177.054 177.584 0.134 0.000 1.220 12 A CA -0.472 51.661 52.037 0.159 0.000 0.835 12 A CB 0.990 20.024 19.000 0.057 0.000 1.180 12 A HN 0.466 nan 8.150 nan 0.000 0.500 13 V N 5.091 125.104 119.914 0.165 0.000 2.294 13 V HA 0.224 4.317 4.120 -0.045 0.000 0.272 13 V C -0.107 176.030 176.094 0.073 0.000 1.027 13 V CA -0.052 62.334 62.300 0.142 0.000 0.823 13 V CB 0.489 32.455 31.823 0.238 0.000 1.030 13 V HN 0.734 nan 8.190 nan 0.000 0.457 14 I N 4.737 125.343 120.570 0.060 0.000 2.308 14 I HA 0.539 4.682 4.170 -0.045 0.000 0.293 14 I C 1.231 177.371 176.117 0.037 0.000 1.078 14 I CA 0.389 61.708 61.300 0.031 0.000 1.292 14 I CB 0.623 38.638 38.000 0.025 0.000 1.423 14 I HN 0.840 nan 8.210 nan 0.000 0.493 15 G N 4.254 113.060 108.800 0.011 0.000 2.183 15 G HA2 -0.102 3.831 3.960 -0.045 0.000 0.168 15 G HA3 -0.102 3.831 3.960 -0.045 0.000 0.168 15 G C 0.369 175.281 174.900 0.019 0.000 1.008 15 G CA -0.272 44.842 45.100 0.024 0.000 0.677 15 G HN 0.867 nan 8.290 nan 0.000 0.498 16 A N 0.062 122.865 122.820 -0.028 0.000 2.565 16 A HA 0.636 4.930 4.320 -0.045 0.000 0.237 16 A C 0.771 178.322 177.584 -0.053 0.000 1.053 16 A CA 1.591 53.580 52.037 -0.080 0.000 0.755 16 A CB 0.568 19.334 19.000 -0.390 0.000 0.980 16 A HN 1.695 nan 8.150 nan 0.000 0.506 17 S N 0.590 116.316 115.700 0.043 0.000 2.627 17 S HA 0.472 4.915 4.470 -0.045 0.000 0.283 17 S C 0.472 175.206 174.600 0.224 0.000 1.127 17 S CA -0.829 57.431 58.200 0.100 0.000 0.863 17 S CB 1.124 64.400 63.200 0.127 0.000 1.121 17 S HN 0.694 nan 8.310 nan 0.000 0.479 18 N N 1.268 120.078 118.700 0.182 0.000 2.299 18 N HA 0.078 4.791 4.740 -0.045 0.000 0.187 18 N C -0.786 174.825 175.510 0.168 0.000 1.099 18 N CA 0.158 53.351 53.050 0.239 0.000 0.867 18 N CB 0.128 38.682 38.487 0.112 0.000 0.974 18 N HN 0.599 nan 8.380 nan 0.000 0.477 19 D N 1.532 121.981 120.400 0.082 0.000 2.339 19 D HA 0.157 4.771 4.640 -0.045 0.000 0.241 19 D C -1.708 174.413 176.300 -0.300 0.000 1.183 19 D CA -2.119 51.833 54.000 -0.080 0.000 0.859 19 D CB 1.639 42.422 40.800 -0.029 0.000 1.067 19 D HN -0.027 nan 8.370 nan 0.000 0.484 20 P HA -0.093 nan 4.420 nan 0.000 0.223 20 P C 0.678 177.750 177.300 -0.380 0.000 1.144 20 P CA 1.019 63.470 63.100 -1.081 0.000 0.783 20 P CB 0.262 31.492 31.700 -0.782 0.000 0.771 21 K N -0.885 119.393 120.400 -0.203 0.000 2.459 21 K HA 0.035 4.328 4.320 -0.045 0.000 0.193 21 K C 0.588 177.165 176.600 -0.039 0.000 1.030 21 K CA 0.505 56.738 56.287 -0.089 0.000 1.026 21 K CB 0.083 32.541 32.500 -0.069 0.000 0.809 21 K HN 0.228 nan 8.250 nan 0.000 0.504 22 K N 1.036 121.431 120.400 -0.008 0.000 2.138 22 K HA 0.228 4.521 4.320 -0.045 0.000 0.263 22 K C 0.970 177.618 176.600 0.080 0.000 0.965 22 K CA -0.299 56.006 56.287 0.031 0.000 0.868 22 K CB 1.508 34.039 32.500 0.052 0.000 1.083 22 K HN -0.097 nan 8.250 nan 0.000 0.443 23 L N 1.371 122.589 121.223 -0.008 0.000 2.079 23 L HA -0.169 4.144 4.340 -0.045 0.000 0.210 23 L C 2.205 179.147 176.870 0.119 0.000 1.081 23 L CA 1.615 56.430 54.840 -0.042 0.000 0.752 23 L CB -0.587 41.305 42.059 -0.278 0.000 0.896 23 L HN 0.964 nan 8.230 nan 0.000 0.433 24 G N -0.932 107.940 108.800 0.120 0.000 2.462 24 G HA2 -0.340 3.593 3.960 -0.045 0.000 0.220 24 G HA3 -0.340 3.593 3.960 -0.045 0.000 0.220 24 G C 1.450 176.468 174.900 0.196 0.000 1.121 24 G CA 0.720 45.909 45.100 0.149 0.000 0.758 24 G HN 0.410 nan 8.290 nan 0.000 0.559 25 Y N 1.275 121.638 120.300 0.104 0.000 2.163 25 Y HA -0.054 4.475 4.550 -0.034 0.000 0.288 25 Y C 2.717 178.719 175.900 0.169 0.000 1.136 25 Y CA 1.907 60.084 58.100 0.129 0.000 1.147 25 Y CB 0.108 38.619 38.460 0.085 0.000 0.987 25 Y HN 0.154 nan 8.280 nan 0.000 0.509 26 E N -0.159 120.186 120.200 0.241 0.000 2.106 26 E HA -0.136 4.187 4.350 -0.045 0.000 0.192 26 E C 2.437 179.113 176.600 0.127 0.000 0.984 26 E CA 1.275 57.779 56.400 0.175 0.000 0.806 26 E CB -0.540 29.352 29.700 0.320 0.000 0.750 26 E HN 0.445 nan 8.360 nan 0.000 0.458 27 V N 1.009 121.037 119.914 0.190 0.000 2.307 27 V HA -0.219 3.874 4.120 -0.045 0.000 0.245 27 V C 2.152 178.332 176.094 0.143 0.000 1.045 27 V CA 1.647 64.055 62.300 0.180 0.000 1.024 27 V CB -0.572 31.381 31.823 0.217 0.000 0.651 27 V HN 0.125 nan 8.190 nan 0.000 0.449 28 F N 1.405 121.345 119.950 -0.016 0.000 2.186 28 F HA -0.137 4.384 4.527 -0.010 0.000 0.299 28 F C 2.445 178.192 175.800 -0.087 0.000 1.090 28 F CA 2.056 60.032 58.000 -0.042 0.000 1.307 28 F CB -0.336 38.633 39.000 -0.052 0.000 1.019 28 F HN 0.082 nan 8.300 nan 0.000 0.489 29 K N 0.358 120.665 120.400 -0.155 0.000 2.032 29 K HA -0.238 4.055 4.320 -0.045 0.000 0.209 29 K C 1.893 178.383 176.600 -0.184 0.000 1.048 29 K CA 2.090 58.225 56.287 -0.253 0.000 0.927 29 K CB -0.377 31.935 32.500 -0.312 0.000 0.712 29 K HN 0.172 nan 8.250 nan 0.000 0.441 30 N N 0.701 119.346 118.700 -0.093 0.000 2.166 30 N HA -0.121 4.592 4.740 -0.045 0.000 0.186 30 N C 1.621 177.089 175.510 -0.071 0.000 1.019 30 N CA 1.157 54.179 53.050 -0.047 0.000 0.856 30 N CB -0.104 38.389 38.487 0.010 0.000 0.993 30 N HN 0.277 nan 8.380 nan 0.000 0.426 31 L N 0.931 122.080 121.223 -0.124 0.000 2.610 31 L HA 0.034 4.348 4.340 -0.045 0.000 0.232 31 L C 1.829 178.590 176.870 -0.182 0.000 1.149 31 L CA 0.377 55.150 54.840 -0.111 0.000 0.872 31 L CB -0.067 41.935 42.059 -0.095 0.000 0.992 31 L HN 0.004 nan 8.230 nan 0.000 0.447 32 K N 0.470 120.691 120.400 -0.298 0.000 2.362 32 K HA -0.112 4.182 4.320 -0.045 0.000 0.200 32 K C 1.248 177.772 176.600 -0.127 0.000 1.046 32 K CA 0.854 56.969 56.287 -0.285 0.000 0.952 32 K CB 0.117 32.436 32.500 -0.302 0.000 0.753 32 K HN 0.475 nan 8.250 nan 0.000 0.466 33 E N -0.347 119.817 120.200 -0.061 0.000 2.489 33 E HA -0.074 4.250 4.350 -0.045 0.000 0.193 33 E C -0.392 176.227 176.600 0.032 0.000 1.057 33 E CA -0.075 56.316 56.400 -0.015 0.000 0.866 33 E CB 0.128 29.832 29.700 0.007 0.000 0.916 33 E HN 0.125 nan 8.360 nan 0.000 0.500 34 Y N 1.775 122.027 120.300 -0.079 0.000 2.477 34 Y HA 0.106 4.633 4.550 -0.039 0.000 0.349 34 Y C 0.552 176.416 175.900 -0.060 0.000 0.977 34 Y CA -0.353 57.716 58.100 -0.051 0.000 1.214 34 Y CB 0.393 38.830 38.460 -0.038 0.000 1.124 34 Y HN -0.258 nan 8.280 nan 0.000 0.521 35 K N 4.037 124.115 120.400 -0.536 0.000 2.402 35 K HA 0.104 4.397 4.320 -0.045 0.000 0.204 35 K C 0.984 177.301 176.600 -0.472 0.000 1.056 35 K CA -0.028 56.025 56.287 -0.391 0.000 1.069 35 K CB 0.662 33.030 32.500 -0.219 0.000 0.888 35 K HN 0.567 nan 8.250 nan 0.000 0.546 36 K N 1.456 121.377 120.400 -0.797 0.000 2.589 36 K HA 0.014 4.307 4.320 -0.045 0.000 0.192 36 K C 0.191 176.585 176.600 -0.343 0.000 1.029 36 K CA 0.167 56.154 56.287 -0.501 0.000 1.031 36 K CB 0.282 32.540 32.500 -0.403 0.000 0.821 36 K HN 0.212 nan 8.250 nan 0.000 0.502 37 G N 0.289 108.849 108.800 -0.399 0.000 2.579 37 G HA2 0.216 4.149 3.960 -0.045 0.000 0.292 37 G HA3 0.216 4.149 3.960 -0.045 0.000 0.292 37 G C -1.741 173.187 174.900 0.046 0.000 1.484 37 G CA -0.894 44.217 45.100 0.018 0.000 0.813 37 G HN -0.041 nan 8.290 nan 0.000 0.515 38 K N -0.235 120.196 120.400 0.051 0.000 2.218 38 K HA 0.584 4.877 4.320 -0.045 0.000 0.276 38 K C -0.417 176.113 176.600 -0.116 0.000 1.022 38 K CA -0.449 55.775 56.287 -0.105 0.000 0.946 38 K CB 2.002 34.398 32.500 -0.174 0.000 1.000 38 K HN 0.218 nan 8.250 nan 0.000 0.468 39 V N 4.038 123.818 119.914 -0.223 0.000 2.444 39 V HA 0.306 4.399 4.120 -0.045 0.000 0.294 39 V C -1.241 174.791 176.094 -0.102 0.000 1.022 39 V CA -0.917 61.359 62.300 -0.041 0.000 0.850 39 V CB 0.583 32.435 31.823 0.048 0.000 0.992 39 V HN 0.578 nan 8.190 nan 0.000 0.426 40 Y N 6.033 126.499 120.300 0.277 0.000 2.352 40 Y HA 0.542 5.075 4.550 -0.030 0.000 0.339 40 Y C -2.252 173.764 175.900 0.194 0.000 0.992 40 Y CA -2.873 55.391 58.100 0.274 0.000 1.100 40 Y CB 2.249 40.840 38.460 0.217 0.000 1.192 40 Y HN 0.410 nan 8.280 nan 0.000 0.458 41 P HA 0.191 nan 4.420 nan 0.000 0.293 41 P C -0.904 176.356 177.300 -0.067 0.000 1.300 41 P CA -0.246 62.666 63.100 -0.313 0.000 0.792 41 P CB 1.860 32.986 31.700 -0.957 0.000 0.925 42 V N 5.417 125.309 119.914 -0.037 0.000 2.334 42 V HA 0.402 4.495 4.120 -0.045 0.000 0.281 42 V C 0.220 176.285 176.094 -0.048 0.000 1.016 42 V CA -0.297 62.008 62.300 0.009 0.000 0.832 42 V CB 0.884 32.727 31.823 0.033 0.000 0.999 42 V HN 0.646 nan 8.190 nan 0.000 0.439 43 N N 3.651 122.315 118.700 -0.060 0.000 2.287 43 N HA 0.361 5.074 4.740 -0.045 0.000 0.289 43 N C 0.770 176.234 175.510 -0.077 0.000 1.066 43 N CA -0.584 52.420 53.050 -0.076 0.000 0.841 43 N CB 2.548 40.981 38.487 -0.089 0.000 1.599 43 N HN 0.599 nan 8.380 nan 0.000 0.476 44 I N 1.122 121.633 120.570 -0.099 0.000 2.394 44 I HA -0.012 4.131 4.170 -0.045 0.000 0.251 44 I C 1.459 177.528 176.117 -0.081 0.000 1.136 44 I CA 1.269 62.504 61.300 -0.109 0.000 1.425 44 I CB 0.064 37.957 38.000 -0.179 0.000 1.079 44 I HN 0.369 nan 8.210 nan 0.000 0.425 45 K N 1.135 121.493 120.400 -0.070 0.000 2.478 45 K HA 0.281 4.574 4.320 -0.045 0.000 0.205 45 K C -0.421 176.149 176.600 -0.049 0.000 1.033 45 K CA -0.140 56.116 56.287 -0.053 0.000 1.091 45 K CB 0.526 33.000 32.500 -0.042 0.000 0.844 45 K HN 0.229 nan 8.250 nan 0.000 0.507 46 E N 1.469 121.633 120.200 -0.060 0.000 2.191 46 E HA 0.182 4.505 4.350 -0.045 0.000 0.274 46 E C 0.249 176.800 176.600 -0.082 0.000 0.948 46 E CA -0.353 56.008 56.400 -0.064 0.000 0.802 46 E CB 1.943 31.600 29.700 -0.072 0.000 1.137 46 E HN 0.091 nan 8.360 nan 0.000 0.397 47 E N 1.032 121.186 120.200 -0.077 0.000 2.216 47 E HA -0.007 4.316 4.350 -0.045 0.000 0.192 47 E C 0.451 176.979 176.600 -0.119 0.000 0.973 47 E CA 0.651 56.993 56.400 -0.096 0.000 0.851 47 E CB 0.797 30.455 29.700 -0.069 0.000 0.804 47 E HN 0.464 nan 8.360 nan 0.000 0.477 48 E N 0.308 120.455 120.200 -0.090 0.000 2.390 48 E HA 0.358 4.681 4.350 -0.045 0.000 0.277 48 E C -1.533 175.024 176.600 -0.072 0.000 0.939 48 E CA -0.679 55.672 56.400 -0.082 0.000 0.769 48 E CB 2.319 31.992 29.700 -0.045 0.000 1.251 48 E HN -0.213 nan 8.360 nan 0.000 0.450 49 V N 3.778 123.640 119.914 -0.087 0.000 2.525 49 V HA 0.227 4.321 4.120 -0.045 0.000 0.299 49 V C 0.022 176.146 176.094 0.051 0.000 1.034 49 V CA -0.480 61.768 62.300 -0.088 0.000 0.863 49 V CB 1.347 32.982 31.823 -0.313 0.000 0.999 49 V HN 0.903 nan 8.190 nan 0.000 0.423 50 Q N 3.253 123.122 119.800 0.115 0.000 2.457 50 Q HA -0.281 4.032 4.340 -0.045 0.000 0.283 50 Q C 1.260 177.349 176.000 0.148 0.000 1.234 50 Q CA 1.024 56.929 55.803 0.169 0.000 0.877 50 Q CB -1.244 27.643 28.738 0.249 0.000 1.250 50 Q HN 1.652 nan 8.270 nan 0.000 0.481 51 G N -2.398 106.459 108.800 0.096 0.000 2.176 51 G HA2 -0.300 3.634 3.960 -0.045 0.000 0.253 51 G HA3 -0.300 3.634 3.960 -0.045 0.000 0.253 51 G C 0.128 175.072 174.900 0.073 0.000 0.979 51 G CA 0.072 45.214 45.100 0.070 0.000 0.641 51 G HN 0.398 nan 8.290 nan 0.000 0.530 52 V N 1.395 121.376 119.914 0.112 0.000 2.483 52 V HA 0.461 4.555 4.120 -0.045 0.000 0.295 52 V C 0.948 177.049 176.094 0.012 0.000 1.035 52 V CA -1.143 61.223 62.300 0.110 0.000 0.896 52 V CB 1.863 33.861 31.823 0.291 0.000 0.986 52 V HN 0.337 nan 8.190 nan 0.000 0.447 53 K N 3.020 123.410 120.400 -0.018 0.000 2.491 53 K HA 0.268 4.561 4.320 -0.045 0.000 0.279 53 K C -0.018 176.447 176.600 -0.224 0.000 1.026 53 K CA 0.191 56.399 56.287 -0.132 0.000 1.070 53 K CB 0.372 32.788 32.500 -0.139 0.000 0.887 53 K HN 0.884 nan 8.250 nan 0.000 0.481 54 A N 4.777 127.412 122.820 -0.309 0.000 2.330 54 A HA 0.592 4.886 4.320 -0.045 0.000 0.329 54 A C -1.585 175.709 177.584 -0.484 0.000 1.135 54 A CA -0.653 51.205 52.037 -0.298 0.000 0.817 54 A CB 0.630 19.511 19.000 -0.198 0.000 1.269 54 A HN 0.672 nan 8.150 nan 0.000 0.469 55 Y N 0.089 120.369 120.300 -0.032 0.000 2.429 55 Y HA 0.375 4.897 4.550 -0.048 0.000 0.342 55 Y C 1.182 177.046 175.900 -0.059 0.000 1.004 55 Y CA -0.644 57.432 58.100 -0.040 0.000 1.075 55 Y CB 2.291 40.724 38.460 -0.045 0.000 1.214 55 Y HN 0.790 nan 8.280 nan 0.000 0.455 56 K N 0.575 121.026 120.400 0.085 0.000 2.147 56 K HA -0.039 4.255 4.320 -0.045 0.000 0.205 56 K C 0.393 176.993 176.600 -0.000 0.000 1.049 56 K CA 1.158 57.451 56.287 0.011 0.000 0.936 56 K CB 0.173 32.673 32.500 -0.001 0.000 0.722 56 K HN 0.432 nan 8.250 nan 0.000 0.446 57 S N -1.070 114.646 115.700 0.026 0.000 2.564 57 S HA 0.142 4.585 4.470 -0.045 0.000 0.274 57 S C 0.331 174.907 174.600 -0.040 0.000 1.124 57 S CA -0.892 57.296 58.200 -0.020 0.000 0.869 57 S CB 1.961 65.138 63.200 -0.039 0.000 1.105 57 S HN -0.070 nan 8.310 nan 0.000 0.472 58 V N 4.056 123.929 119.914 -0.068 0.000 3.026 58 V HA 0.012 4.105 4.120 -0.045 0.000 0.265 58 V C 1.752 177.742 176.094 -0.172 0.000 1.121 58 V CA 2.038 64.269 62.300 -0.115 0.000 1.142 58 V CB -0.775 30.989 31.823 -0.097 0.000 0.730 58 V HN 0.873 nan 8.190 nan 0.000 0.503 59 K N -0.278 120.039 120.400 -0.138 0.000 2.296 59 K HA -0.034 4.259 4.320 -0.045 0.000 0.200 59 K C 1.512 178.005 176.600 -0.178 0.000 1.048 59 K CA 1.303 57.504 56.287 -0.144 0.000 0.966 59 K CB -0.031 32.409 32.500 -0.100 0.000 0.754 59 K HN 0.508 nan 8.250 nan 0.000 0.466 60 D N 0.711 120.997 120.400 -0.191 0.000 2.347 60 D HA -0.002 4.611 4.640 -0.045 0.000 0.213 60 D C 0.396 176.397 176.300 -0.500 0.000 0.985 60 D CA 0.409 54.283 54.000 -0.209 0.000 0.879 60 D CB 0.189 40.972 40.800 -0.029 0.000 0.919 60 D HN 0.183 nan 8.370 nan 0.000 0.526 61 I N 2.919 123.067 120.570 -0.702 0.000 2.664 61 I HA -0.045 4.098 4.170 -0.045 0.000 0.284 61 I C -1.142 174.617 176.117 -0.597 0.000 1.154 61 I CA -1.160 59.542 61.300 -0.997 0.000 1.402 61 I CB 0.763 38.195 38.000 -0.946 0.000 1.395 61 I HN -0.245 nan 8.210 nan 0.000 0.545 62 P HA -0.151 nan 4.420 nan 0.000 0.215 62 P C 0.343 177.515 177.300 -0.213 0.000 1.153 62 P CA 1.132 64.084 63.100 -0.246 0.000 0.853 62 P CB 0.105 31.732 31.700 -0.122 0.000 0.788 63 D N -1.015 119.229 120.400 -0.259 0.000 2.398 63 D HA 0.075 4.688 4.640 -0.045 0.000 0.247 63 D C -0.052 176.144 176.300 -0.174 0.000 1.227 63 D CA -0.284 53.632 54.000 -0.140 0.000 0.980 63 D CB 0.387 41.193 40.800 0.011 0.000 1.106 63 D HN -0.188 nan 8.370 nan 0.000 0.493 64 E N -0.126 120.029 120.200 -0.076 0.000 2.313 64 E HA 0.308 4.632 4.350 -0.045 0.000 0.276 64 E C -0.696 175.868 176.600 -0.059 0.000 1.031 64 E CA -0.327 56.026 56.400 -0.078 0.000 0.857 64 E CB 0.674 30.348 29.700 -0.043 0.000 1.040 64 E HN 0.247 nan 8.360 nan 0.000 0.408 65 I N 4.059 124.571 120.570 -0.096 0.000 2.378 65 I HA 0.147 4.290 4.170 -0.045 0.000 0.291 65 I C 0.121 176.178 176.117 -0.099 0.000 0.992 65 I CA -0.434 60.825 61.300 -0.069 0.000 1.154 65 I CB 1.447 39.385 38.000 -0.104 0.000 1.315 65 I HN 0.632 nan 8.210 nan 0.000 0.448 66 D N 4.903 125.251 120.400 -0.086 0.000 2.441 66 D HA 0.137 4.751 4.640 -0.045 0.000 0.210 66 D C 0.068 176.232 176.300 -0.227 0.000 1.102 66 D CA 0.057 53.949 54.000 -0.180 0.000 0.840 66 D CB 0.991 41.709 40.800 -0.137 0.000 0.990 66 D HN 0.281 nan 8.370 nan 0.000 0.505 67 L N 0.678 121.828 121.223 -0.121 0.000 2.455 67 L HA 0.752 5.066 4.340 -0.045 0.000 0.264 67 L C -2.008 174.839 176.870 -0.040 0.000 0.968 67 L CA -0.741 54.031 54.840 -0.114 0.000 0.827 67 L CB 2.152 44.164 42.059 -0.079 0.000 1.317 67 L HN 0.067 nan 8.230 nan 0.000 0.407 68 A N 5.117 127.920 122.820 -0.028 0.000 2.414 68 A HA 0.877 5.171 4.320 -0.045 0.000 0.306 68 A C -1.510 176.102 177.584 0.047 0.000 1.054 68 A CA -0.518 51.526 52.037 0.013 0.000 0.724 68 A CB 1.354 20.345 19.000 -0.016 0.000 1.267 68 A HN 0.495 nan 8.150 nan 0.000 0.418 69 I N 2.667 123.278 120.570 0.068 0.000 2.355 69 I HA 0.346 4.489 4.170 -0.045 0.000 0.288 69 I C -0.395 175.772 176.117 0.084 0.000 0.999 69 I CA -0.553 60.799 61.300 0.086 0.000 1.163 69 I CB 0.935 38.999 38.000 0.107 0.000 1.316 69 I HN 0.493 nan 8.210 nan 0.000 0.454 70 I N 6.542 127.160 120.570 0.080 0.000 2.297 70 I HA 0.230 4.373 4.170 -0.045 0.000 0.291 70 I C 0.470 176.652 176.117 0.107 0.000 1.033 70 I CA -0.297 61.053 61.300 0.082 0.000 1.253 70 I CB 1.817 39.857 38.000 0.067 0.000 1.396 70 I HN 0.296 nan 8.210 nan 0.000 0.476 71 V N 8.522 128.501 119.914 0.109 0.000 2.771 71 V HA 0.196 4.289 4.120 -0.045 0.000 0.355 71 V C 0.015 176.173 176.094 0.106 0.000 1.289 71 V CA -0.230 62.138 62.300 0.114 0.000 1.231 71 V CB 0.789 32.686 31.823 0.123 0.000 1.396 71 V HN 0.482 nan 8.190 nan 0.000 0.628 72 V N -0.689 119.302 119.914 0.129 0.000 3.096 72 V HA 0.786 4.880 4.120 -0.045 0.000 0.319 72 V C -2.398 173.805 176.094 0.182 0.000 1.082 72 V CA -2.673 59.724 62.300 0.162 0.000 1.022 72 V CB 0.994 32.934 31.823 0.194 0.000 1.103 72 V HN 0.320 nan 8.190 nan 0.000 0.455 73 P HA 0.073 nan 4.420 nan 0.000 0.266 73 P C 0.723 178.052 177.300 0.047 0.000 1.193 73 P CA -0.063 63.101 63.100 0.107 0.000 0.770 73 P CB 0.439 32.189 31.700 0.083 0.000 0.836 74 K N 3.797 124.166 120.400 -0.051 0.000 2.059 74 K HA -0.234 4.059 4.320 -0.045 0.000 0.212 74 K C 1.724 178.263 176.600 -0.102 0.000 1.050 74 K CA 2.005 58.234 56.287 -0.095 0.000 0.927 74 K CB -0.201 32.129 32.500 -0.283 0.000 0.714 74 K HN 0.462 nan 8.250 nan 0.000 0.447 75 R N -0.870 119.458 120.500 -0.287 0.000 2.293 75 R HA -0.088 4.225 4.340 -0.045 0.000 0.219 75 R C 1.350 177.451 176.300 -0.332 0.000 1.091 75 R CA 1.172 57.058 56.100 -0.357 0.000 1.004 75 R CB -0.313 29.671 30.300 -0.527 0.000 0.865 75 R HN 0.117 nan 8.270 nan 0.000 0.469 76 F N -0.021 119.956 119.950 0.046 0.000 2.731 76 F HA 0.207 4.707 4.527 -0.045 0.000 0.298 76 F C 2.016 177.854 175.800 0.064 0.000 1.106 76 F CA -0.616 57.411 58.000 0.045 0.000 1.329 76 F CB 0.065 39.084 39.000 0.032 0.000 1.100 76 F HN -0.234 nan 8.300 nan 0.000 0.592 77 V N 0.402 120.465 119.914 0.248 0.000 2.392 77 V HA -0.327 3.766 4.120 -0.045 0.000 0.249 77 V C 2.601 178.777 176.094 0.138 0.000 1.059 77 V CA 1.806 64.231 62.300 0.209 0.000 1.051 77 V CB -0.539 31.468 31.823 0.306 0.000 0.658 77 V HN 0.270 nan 8.190 nan 0.000 0.455 78 K N 0.024 120.509 120.400 0.142 0.000 1.987 78 K HA -0.293 4.000 4.320 -0.045 0.000 0.216 78 K C 2.054 178.698 176.600 0.074 0.000 1.051 78 K CA 2.413 58.758 56.287 0.095 0.000 0.942 78 K CB -0.459 32.100 32.500 0.097 0.000 0.722 78 K HN 0.498 nan 8.250 nan 0.000 0.444 79 D N -0.440 120.018 120.400 0.097 0.000 2.178 79 D HA -0.127 4.486 4.640 -0.045 0.000 0.201 79 D C 1.735 178.058 176.300 0.038 0.000 0.980 79 D CA 1.945 55.989 54.000 0.073 0.000 0.842 79 D CB 0.030 40.892 40.800 0.104 0.000 0.948 79 D HN 0.418 nan 8.370 nan 0.000 0.472 80 T N -1.466 113.123 114.554 0.058 0.000 2.821 80 T HA -0.159 4.165 4.350 -0.045 0.000 0.267 80 T C 2.023 176.708 174.700 -0.025 0.000 1.046 80 T CA 0.936 63.047 62.100 0.018 0.000 1.139 80 T CB -0.622 68.276 68.868 0.051 0.000 0.871 80 T HN 0.151 nan 8.240 nan 0.000 0.454 81 L N 1.037 122.252 121.223 -0.014 0.000 2.046 81 L HA 0.144 4.458 4.340 -0.045 0.000 0.208 81 L C 2.399 179.194 176.870 -0.125 0.000 1.077 81 L CA 1.457 56.266 54.840 -0.053 0.000 0.747 81 L CB -0.627 41.416 42.059 -0.027 0.000 0.896 81 L HN 0.309 nan 8.230 nan 0.000 0.432 82 I N -0.989 119.524 120.570 -0.096 0.000 2.226 82 I HA -0.328 3.815 4.170 -0.045 0.000 0.245 82 I C 2.529 178.470 176.117 -0.294 0.000 1.100 82 I CA 1.313 62.508 61.300 -0.174 0.000 1.374 82 I CB -0.387 37.607 38.000 -0.010 0.000 1.057 82 I HN 0.421 nan 8.210 nan 0.000 0.413 83 Q N -0.078 119.622 119.800 -0.168 0.000 2.061 83 Q HA -0.239 4.074 4.340 -0.045 0.000 0.204 83 Q C 2.559 178.424 176.000 -0.225 0.000 0.984 83 Q CA 2.041 57.746 55.803 -0.163 0.000 0.846 83 Q CB -0.289 28.390 28.738 -0.099 0.000 0.902 83 Q HN 0.577 nan 8.270 nan 0.000 0.421 84 C N -0.079 119.095 119.300 -0.210 0.000 2.413 84 C HA -0.149 4.284 4.460 -0.045 0.000 0.276 84 C C 2.645 177.441 174.990 -0.323 0.000 1.248 84 C CA 0.905 59.796 59.018 -0.213 0.000 1.742 84 C CB -1.520 26.126 27.740 -0.158 0.000 2.017 84 C HN 0.775 nan 8.230 nan 0.000 0.481 85 G N 0.555 109.022 108.800 -0.555 0.000 2.446 85 G HA2 -0.224 3.709 3.960 -0.045 0.000 0.217 85 G HA3 -0.224 3.709 3.960 -0.045 0.000 0.217 85 G C 1.446 175.890 174.900 -0.761 0.000 1.168 85 G CA 0.966 45.439 45.100 -1.045 0.000 0.771 85 G HN 0.723 nan 8.290 nan 0.000 0.551 86 E N 0.154 120.002 120.200 -0.587 0.000 2.150 86 E HA -0.098 4.225 4.350 -0.045 0.000 0.193 86 E C 2.304 178.824 176.600 -0.132 0.000 0.985 86 E CA 1.078 57.366 56.400 -0.186 0.000 0.814 86 E CB -0.043 29.590 29.700 -0.113 0.000 0.752 86 E HN 0.322 nan 8.360 nan 0.000 0.466 87 K N 0.412 120.705 120.400 -0.178 0.000 2.288 87 K HA -0.061 4.232 4.320 -0.045 0.000 0.201 87 K C 1.015 177.536 176.600 -0.132 0.000 1.048 87 K CA 1.152 57.351 56.287 -0.148 0.000 0.956 87 K CB 0.009 32.410 32.500 -0.164 0.000 0.746 87 K HN 0.212 nan 8.250 nan 0.000 0.461 88 G N -0.307 108.411 108.800 -0.136 0.000 2.131 88 G HA2 -0.185 3.749 3.960 -0.045 0.000 0.201 88 G HA3 -0.185 3.749 3.960 -0.045 0.000 0.201 88 G C -0.338 174.471 174.900 -0.151 0.000 1.000 88 G CA 0.051 45.085 45.100 -0.110 0.000 0.680 88 G HN 0.166 nan 8.290 nan 0.000 0.514 89 V N 0.398 120.206 119.914 -0.177 0.000 2.655 89 V HA 0.189 4.282 4.120 -0.045 0.000 0.300 89 V C 1.721 177.648 176.094 -0.280 0.000 1.044 89 V CA 1.129 63.303 62.300 -0.211 0.000 1.095 89 V CB 1.394 33.107 31.823 -0.183 0.000 0.952 89 V HN 0.451 nan 8.190 nan 0.000 0.485 90 K N 2.855 122.987 120.400 -0.446 0.000 2.044 90 K HA 0.201 4.494 4.320 -0.045 0.000 0.204 90 K C 0.884 177.024 176.600 -0.767 0.000 1.045 90 K CA 0.943 56.787 56.287 -0.739 0.000 0.951 90 K CB 0.112 31.849 32.500 -1.273 0.000 0.738 90 K HN 0.832 nan 8.250 nan 0.000 0.443 91 G N 0.329 108.673 108.800 -0.760 0.000 2.524 91 G HA2 0.527 4.460 3.960 -0.045 0.000 0.310 91 G HA3 0.527 4.460 3.960 -0.045 0.000 0.310 91 G C -1.468 173.330 174.900 -0.171 0.000 1.279 91 G CA -0.430 44.337 45.100 -0.555 0.000 0.974 91 G HN -0.072 nan 8.290 nan 0.000 0.484 92 V N 1.310 121.312 119.914 0.148 0.000 2.638 92 V HA 0.457 4.550 4.120 -0.045 0.000 0.306 92 V C -0.409 175.813 176.094 0.213 0.000 1.052 92 V CA -0.739 61.643 62.300 0.136 0.000 0.885 92 V CB 1.898 33.747 31.823 0.043 0.000 0.999 92 V HN 0.575 nan 8.190 nan 0.000 0.424 93 V N 6.140 126.149 119.914 0.158 0.000 2.347 93 V HA 0.472 4.565 4.120 -0.045 0.000 0.280 93 V C -0.097 176.034 176.094 0.061 0.000 1.021 93 V CA -0.293 62.059 62.300 0.087 0.000 0.847 93 V CB 1.530 33.397 31.823 0.073 0.000 0.990 93 V HN 0.680 nan 8.190 nan 0.000 0.444 94 I N 6.089 126.676 120.570 0.029 0.000 2.306 94 I HA 0.269 4.412 4.170 -0.045 0.000 0.288 94 I C 0.849 177.010 176.117 0.073 0.000 1.036 94 I CA -0.350 60.969 61.300 0.032 0.000 1.221 94 I CB 1.342 39.311 38.000 -0.052 0.000 1.385 94 I HN 0.509 nan 8.210 nan 0.000 0.472 95 I N 3.259 123.904 120.570 0.124 0.000 2.406 95 I HA -0.059 4.084 4.170 -0.045 0.000 0.249 95 I C 1.332 177.555 176.117 0.176 0.000 1.122 95 I CA 0.907 62.316 61.300 0.181 0.000 1.431 95 I CB -0.687 37.454 38.000 0.235 0.000 1.087 95 I HN 0.441 nan 8.210 nan 0.000 0.424 96 T N 2.828 117.485 114.554 0.172 0.000 2.933 96 T HA 0.247 4.570 4.350 -0.045 0.000 0.306 96 T C 0.411 175.283 174.700 0.286 0.000 1.045 96 T CA 0.014 62.235 62.100 0.203 0.000 1.143 96 T CB 0.854 69.870 68.868 0.246 0.000 1.003 96 T HN 0.350 nan 8.240 nan 0.000 0.540 97 A N 1.739 124.671 122.820 0.187 0.000 2.326 97 A HA 0.841 5.135 4.320 -0.045 0.000 0.303 97 A C 1.314 178.877 177.584 -0.036 0.000 1.164 97 A CA -0.170 51.965 52.037 0.165 0.000 0.929 97 A CB 0.332 19.382 19.000 0.083 0.000 1.363 97 A HN 1.660 nan 8.150 nan 0.000 0.498 98 G N -2.629 106.103 108.800 -0.115 0.000 2.143 98 G HA2 -0.118 3.815 3.960 -0.045 0.000 0.175 98 G HA3 -0.118 3.815 3.960 -0.045 0.000 0.175 98 G C -0.060 174.492 174.900 -0.580 0.000 1.004 98 G CA 0.362 45.249 45.100 -0.354 0.000 0.671 98 G HN 0.511 nan 8.290 nan 0.000 0.512 99 F N -0.126 119.824 119.950 0.001 0.000 3.034 99 F HA 0.582 5.082 4.527 -0.045 0.000 0.165 99 F C 2.275 178.075 175.800 0.001 0.000 1.484 99 F CA 0.685 58.685 58.000 -0.001 0.000 0.903 99 F CB -0.545 38.455 39.000 0.000 0.000 2.041 99 F HN -0.040 nan 8.300 nan 0.000 0.436 100 G N 0.084 109.035 108.800 0.252 0.000 2.653 100 G HA2 -0.117 3.816 3.960 -0.045 0.000 0.212 100 G HA3 -0.117 3.816 3.960 -0.045 0.000 0.212 100 G C 1.120 176.070 174.900 0.084 0.000 1.138 100 G CA 0.752 45.927 45.100 0.125 0.000 0.782 100 G HN 0.504 nan 8.290 nan 0.000 0.535 101 E N 0.745 120.997 120.200 0.087 0.000 2.442 101 E HA -0.082 4.241 4.350 -0.045 0.000 0.195 101 E C 1.840 178.462 176.600 0.037 0.000 1.030 101 E CA 1.279 57.714 56.400 0.059 0.000 0.869 101 E CB -0.684 29.055 29.700 0.064 0.000 0.857 101 E HN 0.382 nan 8.360 nan 0.000 0.505 102 T N -2.629 111.940 114.554 0.025 0.000 3.081 102 T HA 0.468 4.791 4.350 -0.045 0.000 0.250 102 T C 0.863 175.565 174.700 0.003 0.000 1.100 102 T CA 0.320 62.421 62.100 0.001 0.000 1.038 102 T CB 0.511 69.361 68.868 -0.031 0.000 0.962 102 T HN 0.380 nan 8.240 nan 0.000 0.516 103 G N 1.597 110.406 108.800 0.016 0.000 2.357 103 G HA2 0.122 4.055 3.960 -0.045 0.000 0.289 103 G HA3 0.122 4.055 3.960 -0.045 0.000 0.289 103 G C 0.129 175.041 174.900 0.020 0.000 1.302 103 G CA 0.029 45.137 45.100 0.014 0.000 0.936 103 G HN 0.228 nan 8.290 nan 0.000 0.513 104 E N -0.602 119.608 120.200 0.016 0.000 2.110 104 E HA -0.114 4.209 4.350 -0.045 0.000 0.193 104 E C 1.718 178.331 176.600 0.021 0.000 0.988 104 E CA 1.477 57.888 56.400 0.019 0.000 0.804 104 E CB 0.028 29.736 29.700 0.014 0.000 0.745 104 E HN 0.421 nan 8.360 nan 0.000 0.458 105 E N 1.110 121.318 120.200 0.013 0.000 2.106 105 E HA -0.114 4.210 4.350 -0.045 0.000 0.192 105 E C 2.196 178.812 176.600 0.026 0.000 0.984 105 E CA 1.262 57.669 56.400 0.011 0.000 0.806 105 E CB -0.261 29.436 29.700 -0.005 0.000 0.750 105 E HN 0.408 nan 8.360 nan 0.000 0.458 106 G N 1.151 109.966 108.800 0.025 0.000 2.408 106 G HA2 -0.235 3.699 3.960 -0.045 0.000 0.217 106 G HA3 -0.235 3.699 3.960 -0.045 0.000 0.217 106 G C 1.698 176.673 174.900 0.125 0.000 1.150 106 G CA 0.659 45.795 45.100 0.059 0.000 0.776 106 G HN 0.212 nan 8.290 nan 0.000 0.542 107 K N -0.120 120.328 120.400 0.080 0.000 2.026 107 K HA -0.053 4.240 4.320 -0.045 0.000 0.208 107 K C 2.555 179.193 176.600 0.063 0.000 1.048 107 K CA 1.128 57.457 56.287 0.071 0.000 0.929 107 K CB -0.144 32.383 32.500 0.045 0.000 0.713 107 K HN 0.205 nan 8.250 nan 0.000 0.439 108 R N 1.582 122.114 120.500 0.053 0.000 2.073 108 R HA -0.166 4.148 4.340 -0.045 0.000 0.234 108 R C 1.828 178.162 176.300 0.057 0.000 1.134 108 R CA 1.756 57.882 56.100 0.042 0.000 0.952 108 R CB 0.011 30.330 30.300 0.032 0.000 0.850 108 R HN 0.227 nan 8.270 nan 0.000 0.433 109 E N 0.012 120.270 120.200 0.097 0.000 2.110 109 E HA -0.249 4.074 4.350 -0.045 0.000 0.193 109 E C 1.901 178.579 176.600 0.129 0.000 0.988 109 E CA 1.401 57.886 56.400 0.143 0.000 0.804 109 E CB -0.047 29.794 29.700 0.234 0.000 0.745 109 E HN 0.501 nan 8.360 nan 0.000 0.458 110 E N 1.493 121.776 120.200 0.138 0.000 2.058 110 E HA -0.241 4.082 4.350 -0.045 0.000 0.194 110 E C 2.182 178.751 176.600 -0.051 0.000 0.997 110 E CA 1.251 57.651 56.400 0.001 0.000 0.801 110 E CB 0.046 29.769 29.700 0.039 0.000 0.746 110 E HN -0.003 nan 8.360 nan 0.000 0.450 111 K N 0.655 121.045 120.400 -0.017 0.000 2.103 111 K HA -0.254 4.040 4.320 -0.045 0.000 0.207 111 K C 2.042 178.606 176.600 -0.059 0.000 1.048 111 K CA 1.792 58.054 56.287 -0.041 0.000 0.930 111 K CB -0.118 32.372 32.500 -0.016 0.000 0.716 111 K HN 0.021 nan 8.250 nan 0.000 0.444 112 E N 1.263 121.446 120.200 -0.027 0.000 2.110 112 E HA -0.125 4.199 4.350 -0.045 0.000 0.193 112 E C 2.089 178.662 176.600 -0.044 0.000 0.988 112 E CA 1.122 57.508 56.400 -0.022 0.000 0.804 112 E CB -0.284 29.423 29.700 0.012 0.000 0.745 112 E HN 0.397 nan 8.360 nan 0.000 0.458 113 L N -0.502 120.681 121.223 -0.067 0.000 2.046 113 L HA -0.163 4.151 4.340 -0.045 0.000 0.208 113 L C 2.419 179.215 176.870 -0.123 0.000 1.077 113 L CA 1.086 55.867 54.840 -0.100 0.000 0.747 113 L CB -0.509 41.432 42.059 -0.197 0.000 0.896 113 L HN 0.102 nan 8.230 nan 0.000 0.432 114 V N -0.084 119.726 119.914 -0.173 0.000 2.358 114 V HA -0.281 3.812 4.120 -0.045 0.000 0.246 114 V C 2.457 178.287 176.094 -0.440 0.000 1.047 114 V CA 1.930 64.050 62.300 -0.301 0.000 1.035 114 V CB -0.459 31.186 31.823 -0.297 0.000 0.658 114 V HN 0.502 nan 8.190 nan 0.000 0.452 115 E N 0.223 120.265 120.200 -0.264 0.000 2.085 115 E HA -0.230 4.094 4.350 -0.045 0.000 0.194 115 E C 2.185 178.740 176.600 -0.074 0.000 0.994 115 E CA 1.707 58.005 56.400 -0.171 0.000 0.801 115 E CB -0.170 29.484 29.700 -0.076 0.000 0.743 115 E HN 0.607 nan 8.360 nan 0.000 0.453 116 I N 0.758 121.310 120.570 -0.030 0.000 2.226 116 I HA -0.254 3.890 4.170 -0.045 0.000 0.245 116 I C 2.572 178.777 176.117 0.146 0.000 1.100 116 I CA 0.912 62.256 61.300 0.074 0.000 1.374 116 I CB -0.389 37.670 38.000 0.099 0.000 1.057 116 I HN 0.220 nan 8.210 nan 0.000 0.413 117 A N 0.423 123.283 122.820 0.067 0.000 1.877 117 A HA -0.263 4.030 4.320 -0.045 0.000 0.216 117 A C 2.112 179.835 177.584 0.233 0.000 1.186 117 A CA 1.789 53.907 52.037 0.135 0.000 0.620 117 A CB -0.947 18.104 19.000 0.084 0.000 0.822 117 A HN 0.401 nan 8.150 nan 0.000 0.443 118 H N -0.137 118.959 119.070 0.044 0.000 2.422 118 H HA -0.116 4.413 4.556 -0.045 0.000 0.298 118 H C 1.917 177.242 175.328 -0.006 0.000 1.098 118 H CA 1.612 57.672 56.048 0.020 0.000 1.315 118 H CB -0.289 29.479 29.762 0.009 0.000 1.382 118 H HN 0.682 nan 8.280 nan 0.000 0.523 119 K N 0.143 120.597 120.400 0.089 0.000 2.057 119 K HA -0.155 4.138 4.320 -0.045 0.000 0.207 119 K C 1.027 177.525 176.600 -0.171 0.000 1.049 119 K CA 1.285 57.518 56.287 -0.089 0.000 0.931 119 K CB -0.096 32.275 32.500 -0.215 0.000 0.714 119 K HN 0.245 nan 8.250 nan 0.000 0.440 120 Y N 0.508 120.818 120.300 0.016 0.000 2.490 120 Y HA 0.203 4.727 4.550 -0.044 0.000 0.281 120 Y C 1.044 176.931 175.900 -0.021 0.000 1.174 120 Y CA 0.496 58.589 58.100 -0.010 0.000 1.295 120 Y CB 0.413 38.859 38.460 -0.023 0.000 1.062 120 Y HN 0.388 nan 8.280 nan 0.000 0.522 124 I N 3.675 124.363 120.570 0.196 0.000 2.406 124 I HA 0.477 4.620 4.170 -0.045 0.000 0.290 124 I C 0.117 176.243 176.117 0.015 0.000 0.999 124 I CA -0.752 60.617 61.300 0.115 0.000 1.124 124 I CB 1.727 39.738 38.000 0.019 0.000 1.289 124 I HN 0.365 nan 8.210 nan 0.000 0.441 125 I N 5.816 126.359 120.570 -0.044 0.000 2.336 125 I HA 0.618 4.761 4.170 -0.045 0.000 0.292 125 I C 0.762 176.808 176.117 -0.117 0.000 0.991 125 I CA 0.025 61.220 61.300 -0.176 0.000 1.227 125 I CB 1.214 38.994 38.000 -0.366 0.000 1.366 125 I HN 0.871 nan 8.210 nan 0.000 0.466 126 G N 7.826 116.552 108.800 -0.123 0.000 2.416 126 G HA2 -0.110 3.823 3.960 -0.045 0.000 0.203 126 G HA3 -0.110 3.823 3.960 -0.045 0.000 0.203 126 G C -3.084 171.753 174.900 -0.103 0.000 1.227 126 G CA -0.802 44.246 45.100 -0.088 0.000 1.041 126 G HN 0.420 nan 8.290 nan 0.000 0.546 127 P HA 0.292 nan 4.420 nan 0.000 0.329 127 P C 0.346 177.671 177.300 0.042 0.000 1.319 127 P CA 0.375 63.436 63.100 -0.066 0.000 0.742 127 P CB 0.097 31.692 31.700 -0.176 0.000 1.564 128 N N -2.225 116.553 118.700 0.130 0.000 2.688 128 N HA -0.152 4.561 4.740 -0.045 0.000 0.258 128 N C -0.812 174.762 175.510 0.107 0.000 1.016 128 N CA 0.433 53.568 53.050 0.142 0.000 0.747 128 N CB -1.744 36.829 38.487 0.142 0.000 0.895 128 N HN 0.650 nan 8.380 nan 0.000 0.543 129 C N -3.024 116.345 119.300 0.114 0.000 2.848 129 C HA 0.774 5.207 4.460 -0.045 0.000 0.317 129 C C 1.784 176.874 174.990 0.167 0.000 1.260 129 C CA -0.782 58.285 59.018 0.083 0.000 1.656 129 C CB 1.427 29.167 27.740 0.000 0.000 2.174 129 C HN 0.062 nan 8.230 nan 0.000 0.479 130 V N 1.817 121.781 119.914 0.084 0.000 3.235 130 V HA 0.503 4.596 4.120 -0.045 0.000 0.259 130 V C 1.549 177.609 176.094 -0.057 0.000 1.133 130 V CA 1.953 64.221 62.300 -0.053 0.000 1.128 130 V CB -0.840 30.894 31.823 -0.148 0.000 0.757 130 V HN 1.769 nan 8.190 nan 0.000 0.469 131 G N 0.546 109.366 108.800 0.033 0.000 2.352 131 G HA2 -0.018 3.915 3.960 -0.045 0.000 0.324 131 G HA3 -0.018 3.915 3.960 -0.045 0.000 0.324 131 G C -0.874 174.065 174.900 0.064 0.000 1.249 131 G CA -0.264 44.862 45.100 0.044 0.000 1.053 131 G HN 0.586 nan 8.290 nan 0.000 0.492 135 T N -1.592 113.106 114.554 0.241 0.000 2.849 135 T HA -0.187 4.136 4.350 -0.045 0.000 0.270 135 T C 1.533 176.373 174.700 0.233 0.000 1.066 135 T CA 1.513 63.738 62.100 0.209 0.000 1.130 135 T CB -0.469 68.512 68.868 0.189 0.000 0.864 135 T HN 0.642 nan 8.240 nan 0.000 0.481 136 H N 1.205 120.352 119.070 0.127 0.000 2.422 136 H HA -0.000 4.534 4.556 -0.037 0.000 0.298 136 H C 1.385 176.779 175.328 0.111 0.000 1.098 136 H CA 1.477 57.587 56.048 0.103 0.000 1.315 136 H CB 0.184 30.003 29.762 0.096 0.000 1.382 136 H HN 0.460 nan 8.280 nan 0.000 0.523 137 V N -1.970 118.016 119.914 0.120 0.000 2.915 137 V HA 0.222 4.315 4.120 -0.045 0.000 0.364 137 V C -0.632 175.577 176.094 0.192 0.000 1.354 137 V CA -0.225 62.115 62.300 0.067 0.000 1.213 137 V CB 0.394 32.298 31.823 0.135 0.000 1.268 137 V HN 0.186 nan 8.190 nan 0.000 0.557 138 D N 0.541 121.046 120.400 0.174 0.000 2.701 138 D HA -0.193 4.420 4.640 -0.045 0.000 0.235 138 D C -0.282 176.201 176.300 0.306 0.000 1.155 138 D CA 1.383 55.493 54.000 0.182 0.000 0.649 138 D CB -0.800 40.061 40.800 0.101 0.000 1.050 138 D HN 0.644 nan 8.370 nan 0.000 0.425 139 L N 0.756 122.152 121.223 0.287 0.000 2.262 139 L HA 0.469 4.782 4.340 -0.045 0.000 0.288 139 L C -0.175 176.740 176.870 0.076 0.000 1.035 139 L CA -0.443 54.468 54.840 0.118 0.000 0.820 139 L CB 1.196 43.224 42.059 -0.052 0.000 1.204 139 L HN -0.036 nan 8.230 nan 0.000 0.424 140 N N 4.235 122.959 118.700 0.040 0.000 2.841 140 N HA 0.407 5.120 4.740 -0.045 0.000 0.257 140 N C -0.686 174.837 175.510 0.022 0.000 1.396 140 N CA -0.129 52.949 53.050 0.047 0.000 0.823 140 N CB 1.291 39.806 38.487 0.047 0.000 1.162 140 N HN 0.634 nan 8.380 nan 0.000 0.503 141 A N 2.022 124.852 122.820 0.018 0.000 3.063 141 A HA 0.430 4.723 4.320 -0.045 0.000 0.263 141 A C 0.358 177.977 177.584 0.058 0.000 1.736 141 A CA 0.024 52.077 52.037 0.027 0.000 1.408 141 A CB -0.963 18.040 19.000 0.004 0.000 1.108 141 A HN 0.583 nan 8.150 nan 0.000 0.621 142 T N -3.278 111.305 114.554 0.050 0.000 2.787 142 T HA 0.577 4.900 4.350 -0.045 0.000 0.297 142 T C -0.079 174.657 174.700 0.060 0.000 1.221 142 T CA -0.340 61.755 62.100 -0.007 0.000 1.006 142 T CB 0.860 69.663 68.868 -0.108 0.000 1.328 142 T HN 0.828 nan 8.240 nan 0.000 0.509 143 F N 0.545 120.552 119.950 0.094 0.000 2.684 143 F HA 0.631 5.131 4.527 -0.046 0.000 0.298 143 F C -0.029 175.837 175.800 0.110 0.000 1.120 143 F CA -1.355 56.707 58.000 0.103 0.000 1.332 143 F CB -0.509 38.560 39.000 0.114 0.000 0.986 143 F HN 0.718 nan 8.300 nan 0.000 0.524 144 I N -3.164 117.380 120.570 -0.042 0.000 3.042 144 I HA 0.603 4.746 4.170 -0.045 0.000 0.310 144 I C 0.071 176.224 176.117 0.060 0.000 1.117 144 I CA -1.180 60.149 61.300 0.048 0.000 1.003 144 I CB 1.801 39.770 38.000 -0.051 0.000 1.228 144 I HN -0.120 nan 8.210 nan 0.000 0.443 145 T N 1.961 116.597 114.554 0.137 0.000 2.932 145 T HA 0.137 4.460 4.350 -0.045 0.000 0.312 145 T C -0.148 174.585 174.700 0.055 0.000 1.071 145 T CA -0.015 62.141 62.100 0.095 0.000 1.128 145 T CB 0.596 69.522 68.868 0.097 0.000 0.984 145 T HN 0.503 nan 8.240 nan 0.000 0.549 146 V N 4.562 124.500 119.914 0.039 0.000 2.715 146 V HA 0.553 4.646 4.120 -0.045 0.000 0.299 146 V C 0.771 176.894 176.094 0.048 0.000 1.054 146 V CA -0.010 62.308 62.300 0.031 0.000 1.077 146 V CB 0.360 32.214 31.823 0.052 0.000 0.972 146 V HN 1.168 nan 8.190 nan 0.000 0.484 147 A N 6.626 129.482 122.820 0.059 0.000 2.346 147 A HA 0.412 4.705 4.320 -0.045 0.000 0.252 147 A C 0.380 178.005 177.584 0.067 0.000 1.089 147 A CA -0.343 51.750 52.037 0.093 0.000 0.797 147 A CB 0.203 19.360 19.000 0.261 0.000 1.047 147 A HN 0.895 nan 8.150 nan 0.000 0.494 148 K N 0.302 120.706 120.400 0.007 0.000 2.180 148 K HA 0.123 4.416 4.320 -0.045 0.000 0.251 148 K C 0.141 176.747 176.600 0.010 0.000 1.014 148 K CA -0.148 56.134 56.287 -0.008 0.000 0.913 148 K CB 0.434 32.901 32.500 -0.055 0.000 1.008 148 K HN 0.636 nan 8.250 nan 0.000 0.490 149 K N 0.304 120.718 120.400 0.023 0.000 2.382 149 K HA 0.169 4.462 4.320 -0.045 0.000 0.275 149 K C -0.095 176.509 176.600 0.008 0.000 1.009 149 K CA 0.129 56.446 56.287 0.049 0.000 0.970 149 K CB 0.610 33.145 32.500 0.059 0.000 0.934 149 K HN 0.777 nan 8.250 nan 0.000 0.479 150 G N 1.976 110.797 108.800 0.034 0.000 2.488 150 G HA2 0.116 4.050 3.960 -0.045 0.000 0.301 150 G HA3 0.116 4.050 3.960 -0.045 0.000 0.301 150 G C -1.000 173.921 174.900 0.035 0.000 1.339 150 G CA -0.776 44.327 45.100 0.004 0.000 0.803 150 G HN 0.644 nan 8.290 nan 0.000 0.482 151 N N -1.343 117.376 118.700 0.032 0.000 2.200 151 N HA 0.334 5.047 4.740 -0.045 0.000 0.224 151 N C -0.472 175.087 175.510 0.081 0.000 1.179 151 N CA 0.006 53.075 53.050 0.032 0.000 0.877 151 N CB 1.904 40.393 38.487 0.004 0.000 1.072 151 N HN 0.251 nan 8.380 nan 0.000 0.519 152 V N 1.389 121.401 119.914 0.164 0.000 2.370 152 V HA 0.624 4.717 4.120 -0.045 0.000 0.279 152 V C -0.012 176.267 176.094 0.307 0.000 1.029 152 V CA -1.006 61.440 62.300 0.242 0.000 0.870 152 V CB 1.056 33.074 31.823 0.325 0.000 0.984 152 V HN 0.195 nan 8.190 nan 0.000 0.451 153 A N 5.991 128.906 122.820 0.159 0.000 2.309 153 A HA 0.667 4.960 4.320 -0.045 0.000 0.290 153 A C -0.844 176.816 177.584 0.127 0.000 1.206 153 A CA -0.188 51.905 52.037 0.094 0.000 0.850 153 A CB 0.072 19.058 19.000 -0.023 0.000 1.118 153 A HN 0.686 nan 8.150 nan 0.000 0.523 154 F N 4.073 123.908 119.950 -0.191 0.000 2.426 154 F HA 0.650 5.148 4.527 -0.048 0.000 0.348 154 F C -0.723 174.900 175.800 -0.296 0.000 1.124 154 F CA -1.657 56.168 58.000 -0.292 0.000 1.008 154 F CB 0.948 39.497 39.000 -0.751 0.000 1.139 154 F HN 0.429 nan 8.300 nan 0.000 0.452 155 I N 5.269 125.615 120.570 -0.373 0.000 2.355 155 I HA 0.296 4.440 4.170 -0.045 0.000 0.288 155 I C -0.363 175.435 176.117 -0.532 0.000 0.999 155 I CA -0.585 60.443 61.300 -0.454 0.000 1.163 155 I CB 1.590 39.589 38.000 -0.002 0.000 1.316 155 I HN 0.550 nan 8.210 nan 0.000 0.454 156 S N 4.621 119.867 115.700 -0.757 0.000 2.502 156 S HA 0.237 4.680 4.470 -0.045 0.000 0.304 156 S C 0.302 174.848 174.600 -0.090 0.000 1.097 156 S CA -0.487 57.488 58.200 -0.374 0.000 1.045 156 S CB 1.810 64.655 63.200 -0.593 0.000 1.019 156 S HN 0.726 nan 8.310 nan 0.000 0.481 157 Q N 2.723 122.652 119.800 0.216 0.000 2.444 157 Q HA 0.195 4.509 4.340 -0.045 0.000 0.206 157 Q C -0.075 176.038 176.000 0.187 0.000 0.948 157 Q CA 0.161 56.057 55.803 0.156 0.000 0.946 157 Q CB 0.290 29.174 28.738 0.243 0.000 1.027 157 Q HN 0.545 nan 8.270 nan 0.000 0.513 158 S N -1.418 114.425 115.700 0.240 0.000 2.640 158 S HA 0.467 4.910 4.470 -0.045 0.000 0.320 158 S C 0.746 175.368 174.600 0.036 0.000 1.097 158 S CA -0.382 57.900 58.200 0.138 0.000 1.092 158 S CB 1.342 64.603 63.200 0.102 0.000 0.988 158 S HN 0.372 nan 8.310 nan 0.000 0.470 159 G N 3.523 112.353 108.800 0.051 0.000 2.408 159 G HA2 -0.014 3.919 3.960 -0.045 0.000 0.217 159 G HA3 -0.014 3.919 3.960 -0.045 0.000 0.217 159 G C 1.481 176.413 174.900 0.053 0.000 1.150 159 G CA 0.801 45.937 45.100 0.061 0.000 0.776 159 G HN 0.913 nan 8.290 nan 0.000 0.542 160 A N 0.414 123.264 122.820 0.050 0.000 1.898 160 A HA 0.112 4.405 4.320 -0.045 0.000 0.216 160 A C 2.323 179.897 177.584 -0.017 0.000 1.181 160 A CA 1.548 53.606 52.037 0.036 0.000 0.620 160 A CB -0.421 18.610 19.000 0.051 0.000 0.819 160 A HN 0.403 nan 8.150 nan 0.000 0.442 161 L N 0.181 121.372 121.223 -0.054 0.000 2.083 161 L HA 0.005 4.318 4.340 -0.045 0.000 0.209 161 L C 2.385 179.252 176.870 -0.005 0.000 1.083 161 L CA 2.142 56.919 54.840 -0.105 0.000 0.752 161 L CB -1.061 40.794 42.059 -0.339 0.000 0.899 161 L HN 0.313 nan 8.230 nan 0.000 0.433 162 G N -0.828 108.011 108.800 0.066 0.000 2.514 162 G HA2 -0.337 3.596 3.960 -0.045 0.000 0.217 162 G HA3 -0.337 3.596 3.960 -0.045 0.000 0.217 162 G C 1.624 176.534 174.900 0.018 0.000 1.198 162 G CA 1.088 46.344 45.100 0.259 0.000 0.780 162 G HN 0.634 nan 8.290 nan 0.000 0.565 163 A N 0.816 123.534 122.820 -0.170 0.000 1.883 163 A HA 0.096 4.389 4.320 -0.045 0.000 0.217 163 A C 2.753 179.817 177.584 -0.866 0.000 1.186 163 A CA 2.310 54.023 52.037 -0.540 0.000 0.624 163 A CB -1.211 17.560 19.000 -0.381 0.000 0.822 163 A HN 0.664 nan 8.150 nan 0.000 0.444 164 G N -0.354 108.198 108.800 -0.414 0.000 2.432 164 G HA2 -0.170 3.763 3.960 -0.045 0.000 0.219 164 G HA3 -0.170 3.763 3.960 -0.045 0.000 0.219 164 G C 1.510 176.326 174.900 -0.140 0.000 1.135 164 G CA 1.109 46.065 45.100 -0.241 0.000 0.767 164 G HN 0.495 nan 8.290 nan 0.000 0.550 165 I N 0.136 120.660 120.570 -0.075 0.000 2.286 165 I HA -0.101 4.042 4.170 -0.045 0.000 0.245 165 I C 2.730 178.882 176.117 0.059 0.000 1.104 165 I CA 0.240 61.556 61.300 0.028 0.000 1.397 165 I CB -0.107 37.945 38.000 0.087 0.000 1.072 165 I HN 0.014 nan 8.210 nan 0.000 0.417 166 V N 0.632 120.538 119.914 -0.014 0.000 2.287 166 V HA -0.318 3.776 4.120 -0.045 0.000 0.248 166 V C 2.344 178.483 176.094 0.075 0.000 1.053 166 V CA 1.995 64.311 62.300 0.028 0.000 1.027 166 V CB -0.816 30.892 31.823 -0.192 0.000 0.646 166 V HN 0.312 nan 8.190 nan 0.000 0.447 167 Y N 0.603 120.918 120.300 0.025 0.000 2.224 167 Y HA -0.174 4.347 4.550 -0.048 0.000 0.289 167 Y C 2.406 178.309 175.900 0.005 0.000 1.146 167 Y CA 1.200 59.307 58.100 0.011 0.000 1.182 167 Y CB -1.014 37.456 38.460 0.016 0.000 0.983 167 Y HN 0.264 nan 8.280 nan 0.000 0.524 168 K N 0.423 120.908 120.400 0.141 0.000 1.985 168 K HA -0.188 4.105 4.320 -0.045 0.000 0.210 168 K C 2.122 178.735 176.600 0.021 0.000 1.047 168 K CA 2.386 58.715 56.287 0.070 0.000 0.932 168 K CB -0.328 32.196 32.500 0.040 0.000 0.716 168 K HN 0.447 nan 8.250 nan 0.000 0.439 169 T N -0.089 114.454 114.554 -0.018 0.000 2.759 169 T HA -0.155 4.168 4.350 -0.045 0.000 0.269 169 T C 2.030 176.674 174.700 -0.092 0.000 1.042 169 T CA 1.481 63.512 62.100 -0.115 0.000 1.140 169 T CB -0.519 68.176 68.868 -0.288 0.000 0.864 169 T HN 0.222 nan 8.240 nan 0.000 0.455 170 I N 1.463 122.019 120.570 -0.025 0.000 2.127 170 I HA -0.195 3.948 4.170 -0.045 0.000 0.241 170 I C 2.884 178.996 176.117 -0.009 0.000 1.075 170 I CA 1.891 63.187 61.300 -0.007 0.000 1.334 170 I CB -0.353 37.679 38.000 0.054 0.000 1.040 170 I HN 0.264 nan 8.210 nan 0.000 0.405 171 K N 1.085 121.492 120.400 0.011 0.000 2.148 171 K HA -0.169 4.125 4.320 -0.045 0.000 0.204 171 K C 1.632 178.225 176.600 -0.012 0.000 1.050 171 K CA 1.396 57.688 56.287 0.009 0.000 0.942 171 K CB 0.036 32.550 32.500 0.024 0.000 0.724 171 K HN 0.338 nan 8.250 nan 0.000 0.446 172 E N 0.464 120.644 120.200 -0.033 0.000 2.502 172 E HA -0.085 4.239 4.350 -0.045 0.000 0.194 172 E C -0.522 176.027 176.600 -0.085 0.000 1.062 172 E CA 0.356 56.722 56.400 -0.056 0.000 0.867 172 E CB 0.059 29.721 29.700 -0.063 0.000 0.888 172 E HN 0.361 nan 8.360 nan 0.000 0.510 173 D N 0.817 121.169 120.400 -0.080 0.000 2.723 173 D HA -0.170 4.443 4.640 -0.045 0.000 0.236 173 D C -0.693 175.523 176.300 -0.140 0.000 1.138 173 D CA 0.532 54.475 54.000 -0.095 0.000 0.676 173 D CB -1.026 39.726 40.800 -0.080 0.000 1.069 173 D HN 0.385 nan 8.370 nan 0.000 0.430 174 I N -2.821 117.639 120.570 -0.183 0.000 2.608 174 I HA 0.857 5.001 4.170 -0.045 0.000 0.295 174 I C 0.784 176.688 176.117 -0.354 0.000 1.049 174 I CA -0.803 60.346 61.300 -0.251 0.000 1.063 174 I CB 2.245 40.084 38.000 -0.269 0.000 1.248 174 I HN 0.034 nan 8.210 nan 0.000 0.424 175 G N 3.547 112.132 108.800 -0.358 0.000 3.042 175 G HA2 0.791 4.724 3.960 -0.045 0.000 0.278 175 G HA3 0.791 4.724 3.960 -0.045 0.000 0.278 175 G C -1.718 172.898 174.900 -0.473 0.000 1.371 175 G CA -0.637 44.222 45.100 -0.402 0.000 1.009 175 G HN 0.479 nan 8.290 nan 0.000 0.523 176 F N -0.728 119.258 119.950 0.060 0.000 2.577 176 F HA 0.427 4.925 4.527 -0.049 0.000 0.318 176 F C 1.454 177.308 175.800 0.090 0.000 1.065 176 F CA -0.595 57.463 58.000 0.097 0.000 0.929 176 F CB 2.423 41.535 39.000 0.186 0.000 1.237 176 F HN 0.480 nan 8.300 nan 0.000 0.468 177 S N 0.547 116.415 115.700 0.281 0.000 2.348 177 S HA 0.165 4.608 4.470 -0.045 0.000 0.219 177 S C 0.167 174.878 174.600 0.184 0.000 1.033 177 S CA 0.464 58.760 58.200 0.159 0.000 0.974 177 S CB -0.122 63.116 63.200 0.063 0.000 0.868 177 S HN 0.562 nan 8.310 nan 0.000 0.459 178 K N -0.067 120.431 120.400 0.164 0.000 2.435 178 K HA 0.607 4.900 4.320 -0.045 0.000 0.251 178 K C -1.973 174.733 176.600 0.177 0.000 0.954 178 K CA -0.664 55.696 56.287 0.121 0.000 0.820 178 K CB 2.301 34.706 32.500 -0.157 0.000 1.292 178 K HN 0.257 nan 8.250 nan 0.000 0.436 179 F N 2.269 122.240 119.950 0.034 0.000 2.539 179 F HA 0.534 5.035 4.527 -0.044 0.000 0.318 179 F C -1.651 174.126 175.800 -0.038 0.000 1.135 179 F CA -0.820 57.142 58.000 -0.062 0.000 0.915 179 F CB 0.952 39.932 39.000 -0.033 0.000 1.176 179 F HN 0.347 nan 8.300 nan 0.000 0.440 180 I N 5.023 124.991 120.570 -1.004 0.000 2.476 180 I HA 0.228 4.371 4.170 -0.045 0.000 0.281 180 I C -0.448 175.091 176.117 -0.964 0.000 1.040 180 I CA -0.348 60.524 61.300 -0.713 0.000 1.094 180 I CB 1.799 39.608 38.000 -0.318 0.000 1.219 180 I HN 0.543 nan 8.210 nan 0.000 0.450 181 S N 4.664 119.874 115.700 -0.817 0.000 2.448 181 S HA 0.300 4.743 4.470 -0.045 0.000 0.279 181 S C 1.140 175.559 174.600 -0.301 0.000 1.195 181 S CA -0.590 57.327 58.200 -0.471 0.000 1.051 181 S CB 0.744 63.830 63.200 -0.190 0.000 0.948 181 S HN 0.506 nan 8.310 nan 0.000 0.493 182 V N 3.731 123.471 119.914 -0.290 0.000 3.590 182 V HA 0.397 4.490 4.120 -0.045 0.000 0.265 182 V C 1.687 177.681 176.094 -0.166 0.000 1.239 182 V CA 0.625 62.767 62.300 -0.263 0.000 1.117 182 V CB -1.743 29.858 31.823 -0.371 0.000 0.818 182 V HN 1.134 nan 8.190 nan 0.000 0.451 183 G N 1.973 110.708 108.800 -0.109 0.000 2.672 183 G HA2 -0.379 3.554 3.960 -0.045 0.000 0.324 183 G HA3 -0.379 3.554 3.960 -0.045 0.000 0.324 183 G C 0.200 175.077 174.900 -0.038 0.000 1.286 183 G CA 0.802 45.881 45.100 -0.034 0.000 1.004 183 G HN 0.683 nan 8.290 nan 0.000 0.548 187 D N -0.258 120.122 120.400 -0.033 0.000 2.838 187 D HA 0.301 4.914 4.640 -0.045 0.000 0.245 187 D C 0.425 176.733 176.300 0.013 0.000 1.424 187 D CA 0.840 54.856 54.000 0.027 0.000 1.214 187 D CB -0.019 40.815 40.800 0.057 0.000 0.937 187 D HN 0.130 nan 8.370 nan 0.000 0.232 188 V N 2.587 122.494 119.914 -0.011 0.000 2.557 188 V HA 0.140 4.234 4.120 -0.045 0.000 0.301 188 V C 0.136 176.163 176.094 -0.110 0.000 1.026 188 V CA 0.502 62.772 62.300 -0.050 0.000 1.137 188 V CB 0.316 32.067 31.823 -0.120 0.000 0.917 188 V HN 0.430 nan 8.190 nan 0.000 0.484 189 D N 3.177 123.533 120.400 -0.074 0.000 2.689 189 D HA 0.363 4.976 4.640 -0.045 0.000 0.255 189 D C 0.633 176.893 176.300 -0.066 0.000 1.113 189 D CA -0.780 53.144 54.000 -0.126 0.000 1.115 189 D CB 0.406 41.200 40.800 -0.010 0.000 1.334 189 D HN 0.109 nan 8.370 nan 0.000 0.621 190 F N 0.347 120.351 119.950 0.091 0.000 2.065 190 F HA -0.068 4.432 4.527 -0.045 0.000 0.298 190 F C 2.744 178.542 175.800 -0.004 0.000 1.112 190 F CA 1.973 60.033 58.000 0.099 0.000 1.212 190 F CB -1.174 38.041 39.000 0.358 0.000 0.975 190 F HN 0.507 nan 8.300 nan 0.000 0.476 191 A N -0.183 122.771 122.820 0.224 0.000 1.873 191 A HA -0.263 4.031 4.320 -0.045 0.000 0.218 191 A C 2.128 179.730 177.584 0.030 0.000 1.193 191 A CA 2.141 54.202 52.037 0.039 0.000 0.629 191 A CB -1.018 18.034 19.000 0.087 0.000 0.826 191 A HN 0.451 nan 8.150 nan 0.000 0.447 192 E N -0.457 119.777 120.200 0.056 0.000 2.110 192 E HA -0.023 4.301 4.350 -0.045 0.000 0.193 192 E C 0.662 177.305 176.600 0.073 0.000 0.988 192 E CA 0.268 56.700 56.400 0.053 0.000 0.804 192 E CB -0.213 29.514 29.700 0.045 0.000 0.745 192 E HN 0.598 nan 8.360 nan 0.000 0.458 196 Y N 2.637 122.921 120.300 -0.027 0.000 2.145 196 Y HA -0.036 4.486 4.550 -0.047 0.000 0.286 196 Y C 1.888 177.758 175.900 -0.051 0.000 1.145 196 Y CA 1.743 59.831 58.100 -0.019 0.000 1.148 196 Y CB -0.128 38.340 38.460 0.014 0.000 0.981 196 Y HN -0.011 nan 8.280 nan 0.000 0.507 197 L N 0.225 121.292 121.223 -0.261 0.000 2.275 197 L HA -0.141 4.172 4.340 -0.045 0.000 0.215 197 L C 2.708 179.407 176.870 -0.283 0.000 1.119 197 L CA 0.810 55.426 54.840 -0.373 0.000 0.790 197 L CB -0.846 41.107 42.059 -0.177 0.000 0.919 197 L HN 0.393 nan 8.230 nan 0.000 0.443 198 A N -0.362 122.339 122.820 -0.199 0.000 2.024 198 A HA -0.207 4.086 4.320 -0.045 0.000 0.220 198 A C 1.738 179.223 177.584 -0.164 0.000 1.164 198 A CA 1.900 53.843 52.037 -0.158 0.000 0.643 198 A CB -0.234 18.698 19.000 -0.113 0.000 0.806 198 A HN 0.377 nan 8.150 nan 0.000 0.451 199 D N -1.049 119.228 120.400 -0.206 0.000 2.407 199 D HA 0.065 4.678 4.640 -0.045 0.000 0.208 199 D C 0.891 177.075 176.300 -0.194 0.000 1.083 199 D CA 0.877 54.775 54.000 -0.170 0.000 0.844 199 D CB -0.045 40.682 40.800 -0.121 0.000 0.967 199 D HN 0.540 nan 8.370 nan 0.000 0.506 200 T N -1.104 113.272 114.554 -0.296 0.000 2.748 200 T HA 0.166 4.489 4.350 -0.045 0.000 0.304 200 T C 1.118 175.727 174.700 -0.152 0.000 1.041 200 T CA -0.172 61.782 62.100 -0.243 0.000 1.033 200 T CB 1.674 70.345 68.868 -0.328 0.000 0.995 200 T HN -0.099 nan 8.240 nan 0.000 0.536 201 E N -0.309 119.828 120.200 -0.105 0.000 2.372 201 E HA 0.020 4.343 4.350 -0.045 0.000 0.201 201 E C 1.941 178.483 176.600 -0.096 0.000 0.938 201 E CA 0.105 56.455 56.400 -0.084 0.000 0.944 201 E CB 0.220 29.889 29.700 -0.053 0.000 0.937 201 E HN 0.705 nan 8.360 nan 0.000 0.495 202 E N 1.091 121.222 120.200 -0.115 0.000 2.152 202 E HA -0.056 4.267 4.350 -0.045 0.000 0.192 202 E C -0.088 176.450 176.600 -0.103 0.000 0.983 202 E CA 0.662 56.972 56.400 -0.149 0.000 0.818 202 E CB 0.200 29.779 29.700 -0.203 0.000 0.758 202 E HN 0.109 nan 8.360 nan 0.000 0.467 203 D N 0.976 121.312 120.400 -0.106 0.000 2.393 203 D HA 0.041 4.654 4.640 -0.045 0.000 0.232 203 D C 0.347 176.597 176.300 -0.084 0.000 1.192 203 D CA 0.090 54.038 54.000 -0.087 0.000 0.882 203 D CB 1.194 41.916 40.800 -0.131 0.000 1.038 203 D HN 0.048 nan 8.370 nan 0.000 0.499 204 K N 0.743 121.117 120.400 -0.044 0.000 2.243 204 K HA 0.121 4.414 4.320 -0.045 0.000 0.201 204 K C 0.638 177.180 176.600 -0.097 0.000 1.051 204 K CA 0.432 56.695 56.287 -0.041 0.000 0.970 204 K CB 0.497 33.015 32.500 0.030 0.000 0.755 204 K HN 0.400 nan 8.250 nan 0.000 0.465 205 A N 0.582 123.364 122.820 -0.064 0.000 2.587 205 A HA 0.631 4.925 4.320 -0.045 0.000 0.293 205 A C -1.482 176.076 177.584 -0.044 0.000 1.087 205 A CA -0.789 51.173 52.037 -0.124 0.000 0.692 205 A CB 1.166 20.141 19.000 -0.041 0.000 1.291 205 A HN 0.068 nan 8.150 nan 0.000 0.407 206 I N 1.003 121.533 120.570 -0.067 0.000 2.406 206 I HA 0.598 4.742 4.170 -0.045 0.000 0.290 206 I C 0.358 176.501 176.117 0.044 0.000 0.999 206 I CA -0.508 60.787 61.300 -0.009 0.000 1.124 206 I CB 1.972 39.938 38.000 -0.057 0.000 1.289 206 I HN 0.748 nan 8.210 nan 0.000 0.441 207 A N 7.823 130.727 122.820 0.140 0.000 2.317 207 A HA 0.905 5.199 4.320 -0.045 0.000 0.327 207 A C -0.829 176.927 177.584 0.287 0.000 1.178 207 A CA -0.462 51.694 52.037 0.199 0.000 0.817 207 A CB 0.892 20.022 19.000 0.216 0.000 1.189 207 A HN 0.705 nan 8.150 nan 0.000 0.489 208 L N 1.766 123.106 121.223 0.195 0.000 2.386 208 L HA 0.398 4.712 4.340 -0.045 0.000 0.271 208 L C -1.294 175.707 176.870 0.219 0.000 0.993 208 L CA -0.665 54.265 54.840 0.150 0.000 0.819 208 L CB 2.101 44.096 42.059 -0.107 0.000 1.294 208 L HN 0.805 nan 8.230 nan 0.000 0.414 209 Y N 4.477 124.886 120.300 0.181 0.000 2.478 209 Y HA 0.590 5.114 4.550 -0.044 0.000 0.329 209 Y C -0.709 175.268 175.900 0.127 0.000 0.967 209 Y CA -0.624 57.584 58.100 0.179 0.000 1.255 209 Y CB 0.672 39.284 38.460 0.253 0.000 1.103 209 Y HN 0.370 nan 8.280 nan 0.000 0.497 210 I N 6.008 126.300 120.570 -0.464 0.000 2.359 210 I HA 0.290 4.434 4.170 -0.045 0.000 0.294 210 I C 0.630 176.484 176.117 -0.437 0.000 0.987 210 I CA -0.118 60.975 61.300 -0.345 0.000 1.225 210 I CB 1.939 39.736 38.000 -0.338 0.000 1.366 210 I HN 0.656 nan 8.210 nan 0.000 0.466 211 E N 3.458 123.535 120.200 -0.204 0.000 2.244 211 E HA 0.301 4.624 4.350 -0.045 0.000 0.196 211 E C 0.539 177.053 176.600 -0.143 0.000 0.939 211 E CA -0.139 56.166 56.400 -0.158 0.000 0.884 211 E CB 0.868 30.559 29.700 -0.015 0.000 0.850 211 E HN 0.836 nan 8.360 nan 0.000 0.481 212 G N 0.751 109.525 108.800 -0.044 0.000 2.429 212 G HA2 0.305 4.238 3.960 -0.045 0.000 0.300 212 G HA3 0.305 4.238 3.960 -0.045 0.000 0.300 212 G C -1.074 173.912 174.900 0.143 0.000 1.598 212 G CA -0.490 44.578 45.100 -0.052 0.000 0.863 212 G HN 0.124 nan 8.290 nan 0.000 0.614 213 V N 0.165 120.174 119.914 0.157 0.000 2.973 213 V HA 0.736 4.829 4.120 -0.045 0.000 0.314 213 V C 1.273 177.457 176.094 0.150 0.000 1.066 213 V CA -0.730 61.697 62.300 0.210 0.000 1.021 213 V CB 1.789 33.656 31.823 0.074 0.000 1.076 213 V HN 0.849 nan 8.190 nan 0.000 0.462 214 R N 0.676 121.265 120.500 0.150 0.000 2.055 214 R HA 0.205 4.519 4.340 -0.045 0.000 0.221 214 R C 1.050 177.404 176.300 0.090 0.000 1.154 214 R CA 0.829 56.989 56.100 0.101 0.000 0.975 214 R CB -0.054 30.297 30.300 0.085 0.000 0.869 214 R HN 0.824 nan 8.270 nan 0.000 0.437 215 N N 0.803 119.573 118.700 0.118 0.000 3.083 215 N HA 0.041 4.754 4.740 -0.045 0.000 0.260 215 N C 0.467 176.048 175.510 0.118 0.000 1.163 215 N CA -0.025 53.085 53.050 0.101 0.000 1.060 215 N CB 1.224 39.775 38.487 0.106 0.000 1.345 215 N HN 0.311 nan 8.380 nan 0.000 0.515 216 G N 1.920 110.747 108.800 0.045 0.000 2.475 216 G HA2 -0.324 3.609 3.960 -0.045 0.000 0.220 216 G HA3 -0.324 3.609 3.960 -0.045 0.000 0.220 216 G C 1.606 176.532 174.900 0.043 0.000 1.125 216 G CA 0.957 46.045 45.100 -0.019 0.000 0.755 216 G HN 0.438 nan 8.290 nan 0.000 0.565 217 K N 0.989 121.410 120.400 0.035 0.000 2.002 217 K HA -0.037 4.256 4.320 -0.045 0.000 0.209 217 K C 2.343 178.989 176.600 0.077 0.000 1.048 217 K CA 1.834 58.143 56.287 0.036 0.000 0.930 217 K CB -0.408 32.104 32.500 0.019 0.000 0.714 217 K HN 0.289 nan 8.250 nan 0.000 0.438 218 K N -0.831 119.628 120.400 0.099 0.000 2.057 218 K HA -0.113 4.180 4.320 -0.045 0.000 0.207 218 K C 0.855 177.536 176.600 0.135 0.000 1.049 218 K CA 0.562 56.909 56.287 0.099 0.000 0.931 218 K CB -0.275 32.283 32.500 0.098 0.000 0.714 218 K HN 0.140 nan 8.250 nan 0.000 0.440 222 V N 1.222 121.106 119.914 -0.050 0.000 2.379 222 V HA -0.061 4.032 4.120 -0.045 0.000 0.245 222 V C 2.361 178.374 176.094 -0.136 0.000 1.044 222 V CA 2.117 64.362 62.300 -0.093 0.000 1.036 222 V CB -0.582 31.169 31.823 -0.121 0.000 0.664 222 V HN 0.429 nan 8.190 nan 0.000 0.453 223 A N -0.637 122.068 122.820 -0.193 0.000 1.902 223 A HA -0.273 4.020 4.320 -0.045 0.000 0.217 223 A C 2.322 179.856 177.584 -0.084 0.000 1.181 223 A CA 2.140 54.067 52.037 -0.183 0.000 0.623 223 A CB -0.517 18.384 19.000 -0.165 0.000 0.818 223 A HN 0.479 nan 8.150 nan 0.000 0.443 224 K N -0.712 119.663 120.400 -0.042 0.000 2.074 224 K HA -0.181 4.113 4.320 -0.045 0.000 0.209 224 K C 2.408 178.984 176.600 -0.040 0.000 1.048 224 K CA 1.662 57.934 56.287 -0.025 0.000 0.926 224 K CB -0.157 32.336 32.500 -0.011 0.000 0.713 224 K HN 0.447 nan 8.250 nan 0.000 0.444 225 R N -0.169 120.302 120.500 -0.048 0.000 2.057 225 R HA -0.065 4.248 4.340 -0.045 0.000 0.229 225 R C 2.317 178.578 176.300 -0.065 0.000 1.136 225 R CA 1.244 57.314 56.100 -0.049 0.000 0.952 225 R CB -0.349 29.924 30.300 -0.045 0.000 0.848 225 R HN 0.021 nan 8.270 nan 0.000 0.430 226 V N 0.415 120.278 119.914 -0.084 0.000 2.332 226 V HA -0.264 3.829 4.120 -0.045 0.000 0.248 226 V C 2.270 178.299 176.094 -0.108 0.000 1.055 226 V CA 2.235 64.474 62.300 -0.102 0.000 1.038 226 V CB -0.680 31.068 31.823 -0.125 0.000 0.651 226 V HN 0.447 nan 8.190 nan 0.000 0.450 227 T N -1.183 113.310 114.554 -0.102 0.000 3.139 227 T HA -0.148 4.175 4.350 -0.045 0.000 0.267 227 T C 1.705 176.353 174.700 -0.087 0.000 1.164 227 T CA 1.199 63.238 62.100 -0.102 0.000 1.075 227 T CB -0.282 68.542 68.868 -0.074 0.000 0.904 227 T HN 0.547 nan 8.240 nan 0.000 0.540 228 K N -0.130 120.225 120.400 -0.074 0.000 2.211 228 K HA 0.103 4.396 4.320 -0.045 0.000 0.201 228 K C 2.322 178.881 176.600 -0.068 0.000 1.052 228 K CA 0.685 56.936 56.287 -0.060 0.000 0.973 228 K CB 0.198 32.671 32.500 -0.045 0.000 0.766 228 K HN 0.307 nan 8.250 nan 0.000 0.466 229 K N 1.109 121.459 120.400 -0.082 0.000 2.029 229 K HA -0.034 4.259 4.320 -0.045 0.000 0.205 229 K C 0.293 176.822 176.600 -0.118 0.000 1.042 229 K CA 1.072 57.306 56.287 -0.088 0.000 0.949 229 K CB 0.195 32.642 32.500 -0.089 0.000 0.740 229 K HN 0.022 nan 8.250 nan 0.000 0.442 230 K N 0.707 121.011 120.400 -0.159 0.000 2.508 230 K HA 0.357 4.651 4.320 -0.045 0.000 0.260 230 K C -2.946 173.472 176.600 -0.304 0.000 0.949 230 K CA -2.280 53.862 56.287 -0.242 0.000 0.834 230 K CB 1.779 34.145 32.500 -0.223 0.000 1.365 230 K HN -0.174 nan 8.250 nan 0.000 0.437 231 P HA 0.198 nan 4.420 nan 0.000 0.272 231 P C -0.720 176.387 177.300 -0.322 0.000 1.223 231 P CA -0.112 62.688 63.100 -0.500 0.000 0.784 231 P CB 0.726 31.805 31.700 -1.034 0.000 0.923 232 I N 2.590 123.044 120.570 -0.193 0.000 2.466 232 I HA 0.318 4.461 4.170 -0.045 0.000 0.289 232 I C -0.342 175.726 176.117 -0.081 0.000 1.026 232 I CA -0.931 60.292 61.300 -0.128 0.000 1.078 232 I CB 1.664 39.583 38.000 -0.135 0.000 1.249 232 I HN 0.102 nan 8.210 nan 0.000 0.429 233 I N 5.882 126.429 120.570 -0.038 0.000 2.389 233 I HA 0.576 4.719 4.170 -0.045 0.000 0.288 233 I C 0.152 176.232 176.117 -0.062 0.000 0.999 233 I CA -0.309 60.985 61.300 -0.009 0.000 1.129 233 I CB 1.756 39.807 38.000 0.085 0.000 1.288 233 I HN 0.549 nan 8.210 nan 0.000 0.444 234 A N 6.288 128.997 122.820 -0.185 0.000 2.318 234 A HA 0.824 5.117 4.320 -0.045 0.000 0.324 234 A C -1.131 176.357 177.584 -0.159 0.000 1.170 234 A CA -0.570 51.292 52.037 -0.293 0.000 0.810 234 A CB 1.062 19.574 19.000 -0.813 0.000 1.198 234 A HN 0.622 nan 8.150 nan 0.000 0.484 235 L N 2.306 123.511 121.223 -0.031 0.000 2.277 235 L HA 0.649 4.962 4.340 -0.045 0.000 0.284 235 L C -0.228 176.645 176.870 0.005 0.000 1.028 235 L CA -0.439 54.455 54.840 0.089 0.000 0.835 235 L CB 0.941 43.146 42.059 0.244 0.000 1.215 235 L HN 0.569 nan 8.230 nan 0.000 0.425 236 K N 4.596 125.049 120.400 0.088 0.000 2.234 236 K HA 0.784 5.077 4.320 -0.045 0.000 0.277 236 K C -0.655 176.069 176.600 0.206 0.000 1.038 236 K CA -0.117 56.222 56.287 0.085 0.000 0.888 236 K CB 1.319 33.946 32.500 0.212 0.000 1.091 236 K HN 0.712 nan 8.250 nan 0.000 0.467 237 A N 3.265 126.076 122.820 -0.016 0.000 2.331 237 A HA 0.752 5.046 4.320 -0.045 0.000 0.283 237 A C 0.355 177.975 177.584 0.059 0.000 1.142 237 A CA 0.447 52.519 52.037 0.058 0.000 0.812 237 A CB 0.012 19.045 19.000 0.054 0.000 1.074 237 A HN 1.094 nan 8.150 nan 0.000 0.497 258 W N 3.691 125.015 121.300 0.040 0.000 2.374 258 W HA 0.172 4.805 4.660 -0.045 0.000 0.288 258 W C 1.963 178.521 176.519 0.064 0.000 1.218 258 W CA 2.125 59.481 57.345 0.017 0.000 1.245 258 W CB 0.048 29.498 29.460 -0.016 0.000 1.126 258 W HN 0.221 nan 8.180 nan 0.000 0.545 259 K N 0.571 121.071 120.400 0.166 0.000 2.001 259 K HA -0.187 4.106 4.320 -0.045 0.000 0.208 259 K C 1.966 178.462 176.600 -0.174 0.000 1.048 259 K CA 1.657 57.926 56.287 -0.030 0.000 0.932 259 K CB -1.010 31.567 32.500 0.127 0.000 0.715 259 K HN 0.307 nan 8.250 nan 0.000 0.437 260 I N 0.656 121.168 120.570 -0.095 0.000 2.394 260 I HA -0.233 3.910 4.170 -0.045 0.000 0.251 260 I C 1.852 177.778 176.117 -0.318 0.000 1.136 260 I CA 1.162 62.360 61.300 -0.169 0.000 1.425 260 I CB -0.248 37.674 38.000 -0.129 0.000 1.079 260 I HN 0.138 nan 8.210 nan 0.000 0.425 261 Y N 1.243 121.279 120.300 -0.439 0.000 2.128 261 Y HA -0.250 4.273 4.550 -0.045 0.000 0.284 261 Y C 2.543 177.936 175.900 -0.844 0.000 1.154 261 Y CA 2.033 59.714 58.100 -0.699 0.000 1.149 261 Y CB -0.198 37.881 38.460 -0.634 0.000 0.976 261 Y HN 0.211 nan 8.280 nan 0.000 0.505 262 E N -0.314 119.603 120.200 -0.471 0.000 2.058 262 E HA -0.243 4.081 4.350 -0.045 0.000 0.194 262 E C 2.442 178.939 176.600 -0.171 0.000 0.997 262 E CA 1.168 57.397 56.400 -0.285 0.000 0.801 262 E CB -0.688 28.718 29.700 -0.491 0.000 0.746 262 E HN 0.486 nan 8.360 nan 0.000 0.450 263 A N 1.719 124.411 122.820 -0.213 0.000 1.902 263 A HA -0.096 4.197 4.320 -0.045 0.000 0.217 263 A C 2.459 179.958 177.584 -0.141 0.000 1.181 263 A CA 2.106 54.062 52.037 -0.136 0.000 0.623 263 A CB -0.583 18.339 19.000 -0.130 0.000 0.818 263 A HN 0.279 nan 8.150 nan 0.000 0.443 264 A N -1.048 121.610 122.820 -0.270 0.000 1.902 264 A HA 0.029 4.323 4.320 -0.045 0.000 0.217 264 A C 1.897 179.410 177.584 -0.119 0.000 1.181 264 A CA 1.546 53.419 52.037 -0.272 0.000 0.623 264 A CB -0.704 17.997 19.000 -0.497 0.000 0.818 264 A HN 0.428 nan 8.150 nan 0.000 0.443 265 F N 0.686 120.595 119.950 -0.069 0.000 2.102 265 F HA -0.124 4.377 4.527 -0.044 0.000 0.298 265 F C 2.337 178.137 175.800 -0.000 0.000 1.105 265 F CA 1.324 59.322 58.000 -0.004 0.000 1.239 265 F CB -0.470 38.525 39.000 -0.010 0.000 0.991 265 F HN 0.099 nan 8.300 nan 0.000 0.474 266 K N 0.096 120.601 120.400 0.175 0.000 2.032 266 K HA -0.185 4.109 4.320 -0.045 0.000 0.209 266 K C 1.933 178.572 176.600 0.065 0.000 1.048 266 K CA 1.208 57.556 56.287 0.101 0.000 0.927 266 K CB -0.806 31.730 32.500 0.060 0.000 0.712 266 K HN 0.344 nan 8.250 nan 0.000 0.441 267 Q N 0.377 120.200 119.800 0.038 0.000 2.224 267 Q HA -0.012 4.301 4.340 -0.045 0.000 0.203 267 Q C 1.753 177.771 176.000 0.030 0.000 0.970 267 Q CA 0.947 56.762 55.803 0.020 0.000 0.865 267 Q CB -0.101 28.633 28.738 -0.007 0.000 0.922 267 Q HN 0.186 nan 8.270 nan 0.000 0.445 268 S N -0.774 114.962 115.700 0.059 0.000 2.631 268 S HA 0.206 4.649 4.470 -0.045 0.000 0.217 268 S C 1.175 175.801 174.600 0.042 0.000 0.958 268 S CA 0.571 58.806 58.200 0.060 0.000 0.920 268 S CB 0.376 63.643 63.200 0.112 0.000 0.776 268 S HN 0.606 nan 8.310 nan 0.000 0.517 269 G N 0.955 109.781 108.800 0.043 0.000 2.157 269 G HA2 -0.247 3.686 3.960 -0.045 0.000 0.248 269 G HA3 -0.247 3.686 3.960 -0.045 0.000 0.248 269 G C 0.116 175.027 174.900 0.018 0.000 0.979 269 G CA -0.004 45.107 45.100 0.018 0.000 0.650 269 G HN 0.417 nan 8.290 nan 0.000 0.529 270 V N 2.334 122.284 119.914 0.059 0.000 2.488 270 V HA 0.443 4.536 4.120 -0.045 0.000 0.277 270 V C 1.141 177.257 176.094 0.037 0.000 1.046 270 V CA -0.276 62.043 62.300 0.031 0.000 0.986 270 V CB 1.244 33.109 31.823 0.070 0.000 0.989 270 V HN 0.344 nan 8.190 nan 0.000 0.475 271 L N 5.649 126.880 121.223 0.013 0.000 2.326 271 L HA 0.490 4.803 4.340 -0.045 0.000 0.278 271 L C -0.184 176.711 176.870 0.042 0.000 1.092 271 L CA -0.447 54.436 54.840 0.073 0.000 0.810 271 L CB 1.158 43.279 42.059 0.104 0.000 1.153 271 L HN 0.317 nan 8.230 nan 0.000 0.439 272 V N 2.159 122.133 119.914 0.101 0.000 2.483 272 V HA 0.698 4.792 4.120 -0.045 0.000 0.295 272 V C 0.302 176.457 176.094 0.101 0.000 1.035 272 V CA -0.451 61.886 62.300 0.062 0.000 0.896 272 V CB 1.612 33.491 31.823 0.094 0.000 0.986 272 V HN 0.916 nan 8.190 nan 0.000 0.447 273 A N 3.372 126.243 122.820 0.085 0.000 2.355 273 A HA 0.660 4.953 4.320 -0.045 0.000 0.324 273 A C 0.343 178.007 177.584 0.133 0.000 1.117 273 A CA -0.681 51.419 52.037 0.105 0.000 0.785 273 A CB 0.958 20.019 19.000 0.102 0.000 1.254 273 A HN 0.771 nan 8.150 nan 0.000 0.453 274 N N 0.159 118.936 118.700 0.128 0.000 2.220 274 N HA 0.079 4.793 4.740 -0.045 0.000 0.195 274 N C 0.079 175.665 175.510 0.127 0.000 1.123 274 N CA 1.001 54.145 53.050 0.157 0.000 0.874 274 N CB 1.004 39.578 38.487 0.144 0.000 0.995 274 N HN 0.854 nan 8.380 nan 0.000 0.498 275 T N -3.201 111.418 114.554 0.109 0.000 2.841 275 T HA 0.505 4.828 4.350 -0.045 0.000 0.296 275 T C 1.268 176.028 174.700 0.100 0.000 1.166 275 T CA -0.698 61.460 62.100 0.096 0.000 1.007 275 T CB 1.162 70.069 68.868 0.066 0.000 1.253 275 T HN -0.209 nan 8.240 nan 0.000 0.511 276 I N 0.698 121.320 120.570 0.087 0.000 2.099 276 I HA -0.169 3.975 4.170 -0.045 0.000 0.239 276 I C 2.410 178.559 176.117 0.054 0.000 1.066 276 I CA 1.614 62.954 61.300 0.068 0.000 1.324 276 I CB -0.284 37.740 38.000 0.041 0.000 1.037 276 I HN 0.747 nan 8.210 nan 0.000 0.401 277 D N 0.729 121.161 120.400 0.053 0.000 2.158 277 D HA -0.130 4.483 4.640 -0.045 0.000 0.197 277 D C 1.036 177.381 176.300 0.075 0.000 0.995 277 D CA 1.025 55.061 54.000 0.059 0.000 0.846 277 D CB -0.098 40.736 40.800 0.056 0.000 0.941 277 D HN 0.483 nan 8.370 nan 0.000 0.456 284 R N 0.786 121.407 120.500 0.203 0.000 2.335 284 R HA 0.591 4.904 4.340 -0.045 0.000 0.223 284 R C 1.120 177.480 176.300 0.100 0.000 0.940 284 R CA 0.996 57.177 56.100 0.134 0.000 1.086 284 R CB -0.103 30.219 30.300 0.035 0.000 1.073 284 R HN 0.377 nan 8.270 nan 0.000 0.504 285 A N 0.404 123.258 122.820 0.056 0.000 2.218 285 A HA 0.186 4.479 4.320 -0.045 0.000 0.209 285 A C 0.588 178.027 177.584 -0.243 0.000 1.168 285 A CA -0.098 51.883 52.037 -0.094 0.000 0.804 285 A CB -0.288 18.579 19.000 -0.221 0.000 0.834 285 A HN 0.358 nan 8.150 nan 0.000 0.482 286 F N 0.643 120.614 119.950 0.035 0.000 2.676 286 F HA 0.063 4.562 4.527 -0.046 0.000 0.300 286 F C 2.156 177.958 175.800 0.003 0.000 1.160 286 F CA 0.641 58.648 58.000 0.012 0.000 1.401 286 F CB 0.041 39.043 39.000 0.003 0.000 1.037 286 F HN 0.300 nan 8.300 nan 0.000 0.522 287 S N -1.318 114.442 115.700 0.100 0.000 2.562 287 S HA 0.064 4.508 4.470 -0.045 0.000 0.221 287 S C 0.800 175.420 174.600 0.033 0.000 0.975 287 S CA 0.042 58.275 58.200 0.055 0.000 0.918 287 S CB 0.009 63.220 63.200 0.019 0.000 0.772 287 S HN 0.241 nan 8.310 nan 0.000 0.531 288 Q N 1.171 120.984 119.800 0.022 0.000 2.306 288 Q HA 0.550 4.863 4.340 -0.045 0.000 0.269 288 Q C -2.814 173.200 176.000 0.025 0.000 1.053 288 Q CA -2.329 53.480 55.803 0.009 0.000 0.879 288 Q CB 0.663 29.393 28.738 -0.014 0.000 1.344 288 Q HN 0.185 nan 8.270 nan 0.000 0.464 289 P HA 0.141 nan 4.420 nan 0.000 0.272 289 P C -0.535 176.778 177.300 0.021 0.000 1.230 289 P CA -0.162 62.954 63.100 0.027 0.000 0.788 289 P CB 0.417 32.127 31.700 0.017 0.000 0.949 290 L N 3.180 124.426 121.223 0.039 0.000 2.367 290 L HA 0.285 4.598 4.340 -0.045 0.000 0.275 290 L C -1.668 175.206 176.870 0.008 0.000 1.129 290 L CA -1.845 53.014 54.840 0.031 0.000 0.839 290 L CB 0.019 42.113 42.059 0.058 0.000 1.133 290 L HN 0.264 nan 8.230 nan 0.000 0.453 291 P HA 0.105 nan 4.420 nan 0.000 0.271 291 P C -0.320 176.976 177.300 -0.006 0.000 1.216 291 P CA -0.341 62.753 63.100 -0.011 0.000 0.776 291 P CB 0.830 32.516 31.700 -0.023 0.000 0.881 292 R N 1.116 121.613 120.500 -0.004 0.000 2.310 292 R HA 0.284 4.597 4.340 -0.045 0.000 0.202 292 R C 1.126 177.423 176.300 -0.004 0.000 0.933 292 R CA 0.219 56.317 56.100 -0.002 0.000 1.054 292 R CB 0.212 30.511 30.300 -0.001 0.000 0.985 292 R HN 0.659 nan 8.270 nan 0.000 0.489 293 G N 0.460 109.257 108.800 -0.006 0.000 2.619 293 G HA2 -0.001 3.932 3.960 -0.045 0.000 0.305 293 G HA3 -0.001 3.932 3.960 -0.045 0.000 0.305 293 G C -0.888 174.007 174.900 -0.008 0.000 1.330 293 G CA -0.634 44.462 45.100 -0.006 0.000 0.789 293 G HN 0.146 nan 8.290 nan 0.000 0.487 294 N N -0.412 118.285 118.700 -0.004 0.000 2.275 294 N HA 0.126 4.839 4.740 -0.045 0.000 0.236 294 N C -0.504 175.007 175.510 0.002 0.000 1.154 294 N CA -0.288 52.761 53.050 -0.002 0.000 0.866 294 N CB 0.743 39.234 38.487 0.005 0.000 1.093 294 N HN 0.122 nan 8.380 nan 0.000 0.515 295 K N 1.280 121.679 120.400 -0.001 0.000 2.267 295 K HA 0.328 4.621 4.320 -0.045 0.000 0.282 295 K C -0.430 176.169 176.600 -0.001 0.000 1.078 295 K CA -0.532 55.755 56.287 -0.000 0.000 0.903 295 K CB 2.067 34.566 32.500 -0.001 0.000 1.111 295 K HN -0.062 nan 8.250 nan 0.000 0.475 296 V N 1.511 121.425 119.914 -0.001 0.000 2.612 296 V HA 0.606 4.699 4.120 -0.045 0.000 0.301 296 V C 0.108 176.201 176.094 -0.001 0.000 1.046 296 V CA -1.173 61.126 62.300 -0.001 0.000 0.946 296 V CB 1.748 33.570 31.823 -0.001 0.000 1.003 296 V HN 0.764 nan 8.190 nan 0.000 0.459 297 A N 4.623 127.444 122.820 0.001 0.000 2.303 297 A HA 0.862 5.155 4.320 -0.045 0.000 0.320 297 A C -0.601 176.985 177.584 0.003 0.000 1.192 297 A CA -0.464 51.572 52.037 -0.001 0.000 0.821 297 A CB 0.504 19.504 19.000 -0.001 0.000 1.188 297 A HN 0.730 nan 8.150 nan 0.000 0.492 301 N N 0.987 119.673 118.700 -0.023 0.000 2.187 301 N HA 0.443 5.156 4.740 -0.045 0.000 0.212 301 N C -0.243 175.267 175.510 -0.001 0.000 1.152 301 N CA 0.100 53.152 53.050 0.003 0.000 0.872 301 N CB 0.946 39.485 38.487 0.088 0.000 1.025 301 N HN 0.785 nan 8.380 nan 0.000 0.514 302 A N -0.663 122.148 122.820 -0.016 0.000 2.402 302 A HA 0.691 4.984 4.320 -0.045 0.000 0.291 302 A C 0.986 178.561 177.584 -0.015 0.000 1.051 302 A CA -0.391 51.639 52.037 -0.011 0.000 0.716 302 A CB 1.045 20.036 19.000 -0.016 0.000 1.223 302 A HN 0.083 nan 8.150 nan 0.000 0.425 303 G N 2.123 110.915 108.800 -0.013 0.000 2.480 303 G HA2 0.046 3.979 3.960 -0.045 0.000 0.216 303 G HA3 0.046 3.979 3.960 -0.045 0.000 0.216 303 G C 1.499 176.392 174.900 -0.013 0.000 1.200 303 G CA 1.643 46.734 45.100 -0.015 0.000 0.782 303 G HN 1.432 nan 8.290 nan 0.000 0.554 304 G N 1.891 110.685 108.800 -0.010 0.000 2.672 304 G HA2 -0.220 3.713 3.960 -0.045 0.000 0.218 304 G HA3 -0.220 3.713 3.960 -0.045 0.000 0.218 304 G C 0.130 175.025 174.900 -0.008 0.000 1.238 304 G CA 1.499 46.594 45.100 -0.008 0.000 0.791 304 G HN 0.431 nan 8.290 nan 0.000 0.606 305 P HA -0.070 nan 4.420 nan 0.000 0.217 305 P C 1.990 179.286 177.300 -0.005 0.000 1.148 305 P CA 1.778 64.874 63.100 -0.007 0.000 0.828 305 P CB -0.417 31.276 31.700 -0.012 0.000 0.783 306 G N -0.214 108.581 108.800 -0.009 0.000 2.394 306 G HA2 -0.188 3.745 3.960 -0.045 0.000 0.215 306 G HA3 -0.188 3.745 3.960 -0.045 0.000 0.215 306 G C 1.627 176.521 174.900 -0.010 0.000 1.165 306 G CA 0.972 46.067 45.100 -0.010 0.000 0.784 306 G HN 0.324 nan 8.290 nan 0.000 0.535 307 V N -0.334 119.574 119.914 -0.010 0.000 2.358 307 V HA -0.049 4.044 4.120 -0.045 0.000 0.246 307 V C 2.697 178.785 176.094 -0.009 0.000 1.047 307 V CA 1.539 63.833 62.300 -0.010 0.000 1.035 307 V CB -0.703 31.114 31.823 -0.010 0.000 0.658 307 V HN 0.292 nan 8.190 nan 0.000 0.452 308 L N 0.524 121.742 121.223 -0.008 0.000 2.012 308 L HA -0.153 4.160 4.340 -0.045 0.000 0.210 308 L C 2.911 179.776 176.870 -0.009 0.000 1.073 308 L CA 2.394 57.230 54.840 -0.008 0.000 0.748 308 L CB -1.147 40.909 42.059 -0.005 0.000 0.891 308 L HN 0.382 nan 8.230 nan 0.000 0.431 309 T N -0.224 114.325 114.554 -0.007 0.000 2.788 309 T HA -0.159 4.164 4.350 -0.045 0.000 0.268 309 T C 1.979 176.672 174.700 -0.012 0.000 1.044 309 T CA 1.222 63.316 62.100 -0.009 0.000 1.139 309 T CB -0.223 68.643 68.868 -0.003 0.000 0.867 309 T HN 0.455 nan 8.240 nan 0.000 0.454 310 A N 1.986 124.800 122.820 -0.010 0.000 1.877 310 A HA -0.163 4.130 4.320 -0.045 0.000 0.216 310 A C 2.148 179.726 177.584 -0.010 0.000 1.186 310 A CA 1.749 53.781 52.037 -0.009 0.000 0.620 310 A CB -0.749 18.246 19.000 -0.009 0.000 0.822 310 A HN 0.321 nan 8.150 nan 0.000 0.443 311 D N -0.135 120.258 120.400 -0.011 0.000 2.103 311 D HA -0.156 4.457 4.640 -0.045 0.000 0.190 311 D C 1.950 178.240 176.300 -0.017 0.000 0.997 311 D CA 1.474 55.467 54.000 -0.012 0.000 0.833 311 D CB -0.318 40.475 40.800 -0.012 0.000 0.961 311 D HN 0.401 nan 8.370 nan 0.000 0.447 312 E N 0.216 120.404 120.200 -0.020 0.000 2.130 312 E HA -0.148 4.175 4.350 -0.045 0.000 0.196 312 E C 2.496 179.078 176.600 -0.030 0.000 0.998 312 E CA 0.428 56.810 56.400 -0.029 0.000 0.806 312 E CB -0.323 29.357 29.700 -0.032 0.000 0.738 312 E HN 0.392 nan 8.360 nan 0.000 0.459 313 L N 0.838 122.049 121.223 -0.020 0.000 2.109 313 L HA -0.139 4.175 4.340 -0.045 0.000 0.207 313 L C 2.462 179.331 176.870 -0.002 0.000 1.086 313 L CA 1.052 55.888 54.840 -0.008 0.000 0.760 313 L CB -0.382 41.675 42.059 -0.003 0.000 0.910 313 L HN 0.071 nan 8.230 nan 0.000 0.437 314 D N 1.251 121.647 120.400 -0.006 0.000 2.087 314 D HA -0.243 4.370 4.640 -0.045 0.000 0.192 314 D C 1.998 178.293 176.300 -0.008 0.000 0.993 314 D CA 1.625 55.623 54.000 -0.003 0.000 0.828 314 D CB 0.061 40.858 40.800 -0.006 0.000 0.968 314 D HN 0.335 nan 8.370 nan 0.000 0.448 315 K N 0.179 120.567 120.400 -0.020 0.000 2.442 315 K HA -0.115 4.178 4.320 -0.045 0.000 0.198 315 K C 1.599 178.165 176.600 -0.056 0.000 1.044 315 K CA 0.690 56.958 56.287 -0.032 0.000 0.948 315 K CB 0.006 32.485 32.500 -0.035 0.000 0.762 315 K HN -0.011 nan 8.250 nan 0.000 0.472 316 R N -0.098 120.370 120.500 -0.054 0.000 2.317 316 R HA 0.049 4.362 4.340 -0.045 0.000 0.208 316 R C 0.956 177.268 176.300 0.021 0.000 0.914 316 R CA 0.824 56.867 56.100 -0.097 0.000 1.060 316 R CB 0.431 30.688 30.300 -0.072 0.000 1.015 316 R HN 0.630 nan 8.270 nan 0.000 0.498 317 G N 0.893 109.713 108.800 0.033 0.000 2.175 317 G HA2 -0.243 3.690 3.960 -0.045 0.000 0.244 317 G HA3 -0.243 3.690 3.960 -0.045 0.000 0.244 317 G C 0.179 175.121 174.900 0.070 0.000 0.982 317 G CA -0.136 45.003 45.100 0.065 0.000 0.641 317 G HN 0.201 nan 8.290 nan 0.000 0.527 318 L N 0.472 121.736 121.223 0.068 0.000 2.436 318 L HA 0.535 4.848 4.340 -0.045 0.000 0.265 318 L C 0.389 177.275 176.870 0.026 0.000 1.168 318 L CA -0.350 54.520 54.840 0.049 0.000 0.815 318 L CB 0.818 42.904 42.059 0.045 0.000 1.109 318 L HN -0.062 nan 8.230 nan 0.000 0.462 319 K N 2.960 123.370 120.400 0.018 0.000 2.328 319 K HA 0.533 4.826 4.320 -0.045 0.000 0.246 319 K C -0.868 175.734 176.600 0.005 0.000 0.955 319 K CA -0.757 55.536 56.287 0.010 0.000 0.817 319 K CB 2.179 34.684 32.500 0.009 0.000 1.208 319 K HN 0.410 nan 8.250 nan 0.000 0.432 320 L N 1.985 123.209 121.223 0.001 0.000 2.331 320 L HA 0.268 4.581 4.340 -0.045 0.000 0.278 320 L C 0.726 177.594 176.870 -0.003 0.000 1.106 320 L CA -0.486 54.352 54.840 -0.002 0.000 0.824 320 L CB 1.090 43.146 42.059 -0.005 0.000 1.142 320 L HN 0.676 nan 8.230 nan 0.000 0.443 321 A N 2.821 125.638 122.820 -0.004 0.000 2.346 321 A HA 0.459 4.752 4.320 -0.045 0.000 0.252 321 A C 0.106 177.686 177.584 -0.006 0.000 1.089 321 A CA -0.181 51.854 52.037 -0.004 0.000 0.797 321 A CB 0.266 19.264 19.000 -0.004 0.000 1.047 321 A HN 0.665 nan 8.150 nan 0.000 0.494 322 T N 2.305 116.855 114.554 -0.006 0.000 2.756 322 T HA 0.488 4.811 4.350 -0.045 0.000 0.290 322 T C 0.117 174.812 174.700 -0.008 0.000 0.985 322 T CA -0.134 61.961 62.100 -0.008 0.000 0.955 322 T CB 0.221 69.085 68.868 -0.006 0.000 0.930 322 T HN 0.434 nan 8.240 nan 0.000 0.451 323 L N 2.413 123.629 121.223 -0.011 0.000 2.466 323 L HA 0.383 4.697 4.340 -0.045 0.000 0.257 323 L C 1.074 177.938 176.870 -0.009 0.000 1.189 323 L CA -0.746 54.087 54.840 -0.011 0.000 0.813 323 L CB 0.407 42.458 42.059 -0.015 0.000 1.118 323 L HN 0.526 nan 8.230 nan 0.000 0.471 324 E N 0.526 120.722 120.200 -0.007 0.000 2.349 324 E HA 0.018 4.341 4.350 -0.045 0.000 0.265 324 E C 0.451 177.047 176.600 -0.007 0.000 1.064 324 E CA -0.553 55.843 56.400 -0.006 0.000 0.886 324 E CB 1.291 30.989 29.700 -0.003 0.000 1.036 324 E HN 0.474 nan 8.360 nan 0.000 0.413 325 E N 2.254 122.450 120.200 -0.007 0.000 2.085 325 E HA -0.209 4.114 4.350 -0.045 0.000 0.194 325 E C 1.471 178.069 176.600 -0.005 0.000 0.994 325 E CA 1.462 57.858 56.400 -0.008 0.000 0.801 325 E CB 0.107 29.803 29.700 -0.006 0.000 0.743 325 E HN 0.410 nan 8.360 nan 0.000 0.453 326 K N -0.374 120.025 120.400 -0.001 0.000 2.044 326 K HA -0.142 4.152 4.320 -0.045 0.000 0.210 326 K C 2.243 178.847 176.600 0.007 0.000 1.049 326 K CA 2.018 58.307 56.287 0.004 0.000 0.927 326 K CB -0.302 32.200 32.500 0.004 0.000 0.713 326 K HN 0.055 nan 8.250 nan 0.000 0.443 327 T N 1.366 115.922 114.554 0.004 0.000 2.777 327 T HA -0.041 4.282 4.350 -0.045 0.000 0.266 327 T C 1.910 176.611 174.700 0.001 0.000 1.040 327 T CA 1.065 63.169 62.100 0.008 0.000 1.141 327 T CB -0.195 68.674 68.868 0.002 0.000 0.868 327 T HN 0.127 nan 8.240 nan 0.000 0.444 328 I N 1.032 121.594 120.570 -0.013 0.000 2.208 328 I HA -0.178 3.965 4.170 -0.045 0.000 0.245 328 I C 2.671 178.768 176.117 -0.035 0.000 1.097 328 I CA 1.395 62.677 61.300 -0.030 0.000 1.363 328 I CB -0.403 37.580 38.000 -0.028 0.000 1.051 328 I HN 0.319 nan 8.210 nan 0.000 0.413 329 E N 0.487 120.677 120.200 -0.016 0.000 2.051 329 E HA -0.279 4.044 4.350 -0.045 0.000 0.192 329 E C 2.107 178.706 176.600 -0.001 0.000 0.991 329 E CA 1.301 57.694 56.400 -0.012 0.000 0.799 329 E CB -0.070 29.630 29.700 -0.001 0.000 0.748 329 E HN 0.468 nan 8.360 nan 0.000 0.449 330 E N 0.650 120.869 120.200 0.030 0.000 2.106 330 E HA -0.159 4.164 4.350 -0.045 0.000 0.192 330 E C 2.151 178.808 176.600 0.094 0.000 0.984 330 E CA 0.441 56.899 56.400 0.097 0.000 0.806 330 E CB 0.073 29.845 29.700 0.121 0.000 0.750 330 E HN 0.177 nan 8.360 nan 0.000 0.458 331 L N 0.218 121.423 121.223 -0.029 0.000 2.012 331 L HA -0.187 4.126 4.340 -0.045 0.000 0.210 331 L C 2.796 179.381 176.870 -0.476 0.000 1.073 331 L CA 1.414 56.066 54.840 -0.314 0.000 0.748 331 L CB -0.347 41.592 42.059 -0.200 0.000 0.891 331 L HN 0.102 nan 8.230 nan 0.000 0.431 332 R N 0.013 120.376 120.500 -0.227 0.000 2.193 332 R HA -0.154 4.159 4.340 -0.045 0.000 0.229 332 R C 2.481 178.696 176.300 -0.143 0.000 1.110 332 R CA 1.375 57.369 56.100 -0.177 0.000 0.988 332 R CB -0.050 30.193 30.300 -0.095 0.000 0.871 332 R HN 0.487 nan 8.270 nan 0.000 0.458 333 S N -0.326 115.321 115.700 -0.090 0.000 2.395 333 S HA -0.105 4.339 4.470 -0.045 0.000 0.225 333 S C 1.582 176.221 174.600 0.066 0.000 1.027 333 S CA 0.644 58.854 58.200 0.016 0.000 0.965 333 S CB -0.321 62.937 63.200 0.097 0.000 0.812 333 S HN 0.534 nan 8.310 nan 0.000 0.482 334 F N 0.633 120.582 119.950 -0.001 0.000 2.704 334 F HA 0.579 5.079 4.527 -0.045 0.000 0.304 334 F C 0.223 176.027 175.800 0.006 0.000 1.094 334 F CA -1.096 56.907 58.000 0.006 0.000 1.275 334 F CB -0.144 38.862 39.000 0.010 0.000 1.073 334 F HN 0.008 nan 8.300 nan 0.000 0.586 335 L N 1.647 122.540 121.223 -0.551 0.000 2.399 335 L HA 0.473 4.786 4.340 -0.045 0.000 0.265 335 L C -1.857 174.921 176.870 -0.152 0.000 1.089 335 L CA -2.068 52.557 54.840 -0.359 0.000 0.802 335 L CB 0.435 42.195 42.059 -0.499 0.000 1.180 335 L HN -0.151 nan 8.230 nan 0.000 0.454 336 P HA 0.102 nan 4.420 nan 0.000 0.271 336 P C -2.421 174.844 177.300 -0.057 0.000 1.238 336 P CA -0.618 62.458 63.100 -0.040 0.000 0.794 336 P CB -0.264 31.428 31.700 -0.013 0.000 0.959 340 A N 1.051 123.828 122.820 -0.070 0.000 2.276 340 A HA 0.590 4.884 4.320 -0.045 0.000 0.300 340 A C 0.753 178.290 177.584 -0.078 0.000 1.235 340 A CA 0.257 52.255 52.037 -0.064 0.000 0.867 340 A CB 0.055 19.025 19.000 -0.050 0.000 1.137 340 A HN 2.049 nan 8.150 nan 0.000 0.527 341 V N 0.527 120.396 119.914 -0.075 0.000 3.176 341 V HA 0.192 4.285 4.120 -0.045 0.000 0.332 341 V C 0.543 176.603 176.094 -0.056 0.000 1.414 341 V CA 0.089 62.341 62.300 -0.081 0.000 1.133 341 V CB -1.547 30.217 31.823 -0.098 0.000 1.088 341 V HN 0.888 nan 8.190 nan 0.000 0.473 342 K N 0.560 120.932 120.400 -0.046 0.000 2.976 342 K HA 0.357 4.651 4.320 -0.045 0.000 0.335 342 K C 0.940 177.522 176.600 -0.031 0.000 0.990 342 K CA 0.142 56.408 56.287 -0.034 0.000 1.231 342 K CB -0.251 32.231 32.500 -0.029 0.000 1.331 342 K HN 0.070 nan 8.250 nan 0.000 0.556 343 N N 1.299 119.985 118.700 -0.024 0.000 2.036 343 N HA -0.130 4.583 4.740 -0.045 0.000 0.199 343 N C -1.910 173.586 175.510 -0.022 0.000 1.036 343 N CA 1.060 54.098 53.050 -0.020 0.000 0.870 343 N CB -0.993 37.485 38.487 -0.015 0.000 1.055 343 N HN 0.450 nan 8.380 nan 0.000 0.436 344 P HA 0.186 nan 4.420 nan 0.000 0.297 344 P C -1.040 176.235 177.300 -0.040 0.000 1.331 344 P CA 0.002 63.085 63.100 -0.028 0.000 0.803 344 P CB 1.679 33.364 31.700 -0.024 0.000 0.929 345 V N 4.362 124.246 119.914 -0.049 0.000 2.353 345 V HA 0.172 4.265 4.120 -0.045 0.000 0.264 345 V C 0.646 176.691 176.094 -0.083 0.000 1.049 345 V CA 0.208 62.466 62.300 -0.070 0.000 0.896 345 V CB 0.456 32.235 31.823 -0.074 0.000 1.025 345 V HN 0.560 nan 8.190 nan 0.000 0.475 349 A N 0.828 123.705 122.820 0.095 0.000 2.178 349 A HA -0.084 4.209 4.320 -0.045 0.000 0.218 349 A C 1.665 179.379 177.584 0.216 0.000 1.157 349 A CA 2.068 54.203 52.037 0.162 0.000 0.689 349 A CB -0.695 18.434 19.000 0.216 0.000 0.787 349 A HN 0.813 nan 8.150 nan 0.000 0.465 350 S N -0.568 115.245 115.700 0.188 0.000 2.593 350 S HA 0.481 4.924 4.470 -0.045 0.000 0.217 350 S C 0.945 175.651 174.600 0.176 0.000 0.966 350 S CA 0.234 58.551 58.200 0.196 0.000 0.914 350 S CB -0.582 62.717 63.200 0.165 0.000 0.776 350 S HN 0.931 nan 8.310 nan 0.000 0.523 351 A N 2.438 125.370 122.820 0.185 0.000 2.573 351 A HA 0.238 4.531 4.320 -0.045 0.000 0.250 351 A C 0.634 178.451 177.584 0.388 0.000 1.049 351 A CA 0.074 52.269 52.037 0.264 0.000 0.767 351 A CB -0.060 19.098 19.000 0.262 0.000 0.965 351 A HN 0.576 nan 8.150 nan 0.000 0.514 352 R N 1.885 122.564 120.500 0.298 0.000 2.691 352 R HA 0.444 4.758 4.340 -0.045 0.000 0.259 352 R C 1.780 178.167 176.300 0.145 0.000 1.048 352 R CA -0.112 56.085 56.100 0.162 0.000 1.086 352 R CB 0.782 31.133 30.300 0.084 0.000 1.166 352 R HN 0.779 nan 8.270 nan 0.000 0.526 353 G N 0.863 109.574 108.800 -0.148 0.000 2.513 353 G HA2 -0.311 3.622 3.960 -0.045 0.000 0.219 353 G HA3 -0.311 3.622 3.960 -0.045 0.000 0.219 353 G C 0.959 175.939 174.900 0.132 0.000 1.160 353 G CA 0.819 45.871 45.100 -0.080 0.000 0.767 353 G HN 0.526 nan 8.290 nan 0.000 0.571 354 E N 1.092 121.347 120.200 0.092 0.000 2.118 354 E HA -0.114 4.209 4.350 -0.045 0.000 0.195 354 E C 2.200 178.909 176.600 0.181 0.000 0.992 354 E CA 1.167 57.646 56.400 0.132 0.000 0.804 354 E CB -0.362 29.375 29.700 0.061 0.000 0.741 354 E HN 0.430 nan 8.360 nan 0.000 0.458 355 D N -0.310 120.221 120.400 0.219 0.000 2.117 355 D HA -0.143 4.470 4.640 -0.045 0.000 0.198 355 D C 1.998 178.443 176.300 0.242 0.000 0.982 355 D CA 0.840 55.005 54.000 0.274 0.000 0.828 355 D CB -0.360 40.623 40.800 0.305 0.000 0.967 355 D HN 0.259 nan 8.370 nan 0.000 0.464 356 Y N 0.102 120.510 120.300 0.180 0.000 2.181 356 Y HA -0.260 4.263 4.550 -0.044 0.000 0.288 356 Y C 2.369 178.359 175.900 0.150 0.000 1.146 356 Y CA 1.218 59.422 58.100 0.174 0.000 1.164 356 Y CB -0.609 37.973 38.460 0.203 0.000 0.982 356 Y HN 0.041 nan 8.280 nan 0.000 0.515 357 Y N 0.928 121.343 120.300 0.191 0.000 2.070 357 Y HA -0.299 4.224 4.550 -0.045 0.000 0.280 357 Y C 2.391 178.306 175.900 0.024 0.000 1.148 357 Y CA 1.795 59.944 58.100 0.082 0.000 1.125 357 Y CB -0.658 37.816 38.460 0.024 0.000 0.975 357 Y HN -0.074 nan 8.280 nan 0.000 0.492 358 R N -0.517 119.731 120.500 -0.420 0.000 2.083 358 R HA -0.144 4.170 4.340 -0.045 0.000 0.237 358 R C 2.238 178.390 176.300 -0.247 0.000 1.137 358 R CA 2.184 57.923 56.100 -0.603 0.000 0.951 358 R CB -0.819 29.028 30.300 -0.756 0.000 0.851 358 R HN 0.357 nan 8.270 nan 0.000 0.434 359 T N 0.849 115.412 114.554 0.014 0.000 2.746 359 T HA -0.147 4.176 4.350 -0.045 0.000 0.267 359 T C 1.923 176.617 174.700 -0.011 0.000 1.039 359 T CA 1.425 63.578 62.100 0.088 0.000 1.142 359 T CB -0.248 68.657 68.868 0.062 0.000 0.866 359 T HN 0.397 nan 8.240 nan 0.000 0.444 360 A N 1.574 124.380 122.820 -0.023 0.000 1.902 360 A HA -0.109 4.184 4.320 -0.045 0.000 0.217 360 A C 2.219 179.777 177.584 -0.044 0.000 1.181 360 A CA 1.997 54.035 52.037 0.001 0.000 0.623 360 A CB -0.550 18.494 19.000 0.074 0.000 0.818 360 A HN 0.499 nan 8.150 nan 0.000 0.443 361 K N -0.322 119.993 120.400 -0.142 0.000 2.009 361 K HA -0.101 4.192 4.320 -0.045 0.000 0.210 361 K C 1.921 178.462 176.600 -0.097 0.000 1.049 361 K CA 1.585 57.775 56.287 -0.161 0.000 0.929 361 K CB -0.365 31.915 32.500 -0.366 0.000 0.714 361 K HN 0.433 nan 8.250 nan 0.000 0.440 362 L N 0.896 122.063 121.223 -0.093 0.000 2.042 362 L HA -0.220 4.093 4.340 -0.045 0.000 0.210 362 L C 2.441 179.301 176.870 -0.017 0.000 1.076 362 L CA 1.180 56.000 54.840 -0.035 0.000 0.749 362 L CB -0.325 41.742 42.059 0.014 0.000 0.893 362 L HN 0.271 nan 8.230 nan 0.000 0.432 363 L N -0.861 120.354 121.223 -0.014 0.000 2.056 363 L HA -0.213 4.100 4.340 -0.045 0.000 0.207 363 L C 2.378 179.245 176.870 -0.006 0.000 1.078 363 L CA 1.044 55.880 54.840 -0.007 0.000 0.749 363 L CB -0.344 41.713 42.059 -0.004 0.000 0.901 363 L HN 0.262 nan 8.230 nan 0.000 0.433 364 L N -0.835 120.384 121.223 -0.007 0.000 2.362 364 L HA -0.180 4.134 4.340 -0.045 0.000 0.219 364 L C 2.323 179.190 176.870 -0.004 0.000 1.134 364 L CA 0.894 55.733 54.840 -0.001 0.000 0.807 364 L CB -0.260 41.801 42.059 0.003 0.000 0.927 364 L HN 0.364 nan 8.230 nan 0.000 0.447 365 Q N -1.171 118.623 119.800 -0.010 0.000 2.376 365 Q HA -0.017 4.296 4.340 -0.045 0.000 0.206 365 Q C 0.494 176.491 176.000 -0.005 0.000 0.921 365 Q CA -0.074 55.724 55.803 -0.009 0.000 0.911 365 Q CB 0.412 29.141 28.738 -0.014 0.000 1.032 365 Q HN 0.311 nan 8.270 nan 0.000 0.510 366 D N 1.629 122.025 120.400 -0.005 0.000 2.450 366 D HA -0.028 4.585 4.640 -0.045 0.000 0.247 366 D C -1.597 174.701 176.300 -0.003 0.000 1.162 366 D CA -1.334 52.663 54.000 -0.004 0.000 0.879 366 D CB 1.284 42.081 40.800 -0.004 0.000 1.163 366 D HN 0.064 nan 8.370 nan 0.000 0.472 367 P HA -0.095 nan 4.420 nan 0.000 0.228 367 P C 0.426 177.725 177.300 -0.002 0.000 1.151 367 P CA 0.626 63.725 63.100 -0.001 0.000 0.770 367 P CB 0.472 32.171 31.700 -0.001 0.000 0.786 368 N N -0.523 118.176 118.700 -0.002 0.000 2.280 368 N HA 0.062 4.775 4.740 -0.045 0.000 0.192 368 N C 0.089 175.597 175.510 -0.002 0.000 1.109 368 N CA 0.149 53.197 53.050 -0.002 0.000 0.855 368 N CB 0.648 39.133 38.487 -0.003 0.000 0.974 368 N HN 0.068 nan 8.380 nan 0.000 0.482 369 V N 2.080 121.993 119.914 -0.002 0.000 2.383 369 V HA 0.202 4.295 4.120 -0.045 0.000 0.275 369 V C 0.073 176.166 176.094 -0.001 0.000 1.036 369 V CA -0.556 61.743 62.300 -0.002 0.000 0.889 369 V CB 1.587 33.409 31.823 -0.001 0.000 0.985 369 V HN -0.015 nan 8.190 nan 0.000 0.459 373 I N 4.705 125.304 120.570 0.048 0.000 2.328 373 I HA 0.637 4.780 4.170 -0.045 0.000 0.287 373 I C 0.348 176.529 176.117 0.105 0.000 1.012 373 I CA -0.511 60.831 61.300 0.071 0.000 1.195 373 I CB 1.749 39.775 38.000 0.043 0.000 1.350 373 I HN 0.820 nan 8.210 nan 0.000 0.464 374 A N 8.514 131.440 122.820 0.175 0.000 2.252 374 A HA 0.684 4.977 4.320 -0.045 0.000 0.309 374 A C -0.371 177.386 177.584 0.288 0.000 1.285 374 A CA -0.322 51.870 52.037 0.258 0.000 0.900 374 A CB 0.128 19.353 19.000 0.376 0.000 1.157 374 A HN 0.692 nan 8.150 nan 0.000 0.536 375 I N 2.159 122.829 120.570 0.168 0.000 2.378 375 I HA 0.385 4.529 4.170 -0.045 0.000 0.291 375 I C -0.444 175.626 176.117 -0.078 0.000 0.992 375 I CA -0.361 60.973 61.300 0.056 0.000 1.154 375 I CB 1.672 39.690 38.000 0.030 0.000 1.315 375 I HN 0.651 nan 8.210 nan 0.000 0.448 376 C N 7.379 126.406 119.300 -0.456 0.000 2.522 376 C HA 0.485 4.918 4.460 -0.045 0.000 0.344 376 C C -0.292 174.352 174.990 -0.576 0.000 1.104 376 C CA -0.400 58.230 59.018 -0.646 0.000 1.317 376 C CB 0.494 27.351 27.740 -1.471 0.000 1.896 376 C HN 0.550 nan 8.230 nan 0.000 0.443 377 V N 7.030 126.763 119.914 -0.301 0.000 2.479 377 V HA 0.146 4.239 4.120 -0.045 0.000 0.281 377 V C 0.570 176.484 176.094 -0.300 0.000 1.031 377 V CA 0.037 62.204 62.300 -0.221 0.000 1.038 377 V CB 1.119 32.880 31.823 -0.103 0.000 0.981 377 V HN 0.707 nan 8.190 nan 0.000 0.478 378 V N 9.417 129.179 119.914 -0.254 0.000 2.446 378 V HA 0.163 4.256 4.120 -0.045 0.000 0.276 378 V C -1.451 174.519 176.094 -0.207 0.000 1.030 378 V CA -1.034 61.108 62.300 -0.263 0.000 1.033 378 V CB 0.795 32.564 31.823 -0.090 0.000 0.993 378 V HN 0.808 nan 8.190 nan 0.000 0.477 379 P HA 0.241 nan 4.420 nan 0.000 0.279 379 P C 0.269 177.387 177.300 -0.303 0.000 1.239 379 P CA -0.233 62.601 63.100 -0.444 0.000 0.789 379 P CB 1.149 32.310 31.700 -0.899 0.000 0.933 380 T N -1.040 113.414 114.554 -0.168 0.000 3.182 380 T HA 0.397 4.721 4.350 -0.045 0.000 0.277 380 T C 0.249 175.002 174.700 0.088 0.000 1.013 380 T CA -0.394 61.700 62.100 -0.009 0.000 0.900 380 T CB -0.986 67.932 68.868 0.082 0.000 1.098 380 T HN 0.375 nan 8.240 nan 0.000 0.543 381 F N -1.589 118.382 119.950 0.036 0.000 2.691 381 F HA 0.848 5.348 4.527 -0.044 0.000 0.334 381 F C 0.908 176.734 175.800 0.044 0.000 1.107 381 F CA -1.299 56.721 58.000 0.034 0.000 0.991 381 F CB 0.933 39.948 39.000 0.026 0.000 1.400 381 F HN 0.081 nan 8.300 nan 0.000 0.503 382 A N -0.034 123.004 122.820 0.363 0.000 2.899 382 A HA 0.267 4.560 4.320 -0.045 0.000 0.257 382 A C 1.395 179.034 177.584 0.091 0.000 1.335 382 A CA 1.392 53.564 52.037 0.225 0.000 0.924 382 A CB -2.560 16.595 19.000 0.257 0.000 1.105 382 A HN 3.137 nan 8.150 nan 0.000 0.765 386 L N 0.904 122.147 121.223 0.034 0.000 2.554 386 L HA 0.212 4.525 4.340 -0.045 0.000 0.226 386 L C 2.276 179.207 176.870 0.101 0.000 1.137 386 L CA 1.249 56.129 54.840 0.067 0.000 0.863 386 L CB -0.319 41.767 42.059 0.045 0.000 0.985 386 L HN 1.034 nan 8.230 nan 0.000 0.451 387 T N -5.226 109.361 114.554 0.056 0.000 3.058 387 T HA 0.043 4.366 4.350 -0.045 0.000 0.278 387 T C 1.346 176.037 174.700 -0.016 0.000 0.974 387 T CA 0.050 62.174 62.100 0.040 0.000 0.893 387 T CB 0.166 69.031 68.868 -0.006 0.000 1.138 387 T HN 0.414 nan 8.240 nan 0.000 0.529 388 E N 1.398 121.528 120.200 -0.117 0.000 2.077 388 E HA -0.277 4.046 4.350 -0.045 0.000 0.193 388 E C 1.594 178.017 176.600 -0.296 0.000 0.989 388 E CA 1.665 57.917 56.400 -0.247 0.000 0.800 388 E CB -0.783 28.706 29.700 -0.350 0.000 0.746 388 E HN 0.706 nan 8.360 nan 0.000 0.452 389 H N 1.568 120.555 119.070 -0.139 0.000 2.353 389 H HA 0.038 4.567 4.556 -0.045 0.000 0.300 389 H C 2.270 177.511 175.328 -0.146 0.000 1.090 389 H CA 1.648 57.468 56.048 -0.380 0.000 1.327 389 H CB -0.375 28.878 29.762 -0.848 0.000 1.383 389 H HN 0.381 nan 8.280 nan 0.000 0.508 390 A N 1.262 124.161 122.820 0.131 0.000 1.858 390 A HA -0.243 4.051 4.320 -0.045 0.000 0.216 390 A C 2.135 179.723 177.584 0.008 0.000 1.190 390 A CA 1.902 53.959 52.037 0.033 0.000 0.617 390 A CB -0.543 18.380 19.000 -0.128 0.000 0.827 390 A HN 0.515 nan 8.150 nan 0.000 0.443 391 E N -0.710 119.480 120.200 -0.017 0.000 2.070 391 E HA -0.181 4.142 4.350 -0.045 0.000 0.197 391 E C 2.095 178.708 176.600 0.023 0.000 1.004 391 E CA 1.035 57.422 56.400 -0.021 0.000 0.805 391 E CB -0.483 29.186 29.700 -0.051 0.000 0.744 391 E HN 0.620 nan 8.360 nan 0.000 0.451 392 G N 1.232 110.065 108.800 0.054 0.000 2.450 392 G HA2 -0.237 3.696 3.960 -0.045 0.000 0.220 392 G HA3 -0.237 3.696 3.960 -0.045 0.000 0.220 392 G C 1.493 176.545 174.900 0.254 0.000 1.130 392 G CA 0.614 45.819 45.100 0.174 0.000 0.760 392 G HN 0.077 nan 8.290 nan 0.000 0.557 393 I N 0.927 121.628 120.570 0.219 0.000 2.163 393 I HA -0.055 4.088 4.170 -0.045 0.000 0.240 393 I C 2.850 179.051 176.117 0.141 0.000 1.081 393 I CA 0.769 62.199 61.300 0.217 0.000 1.353 393 I CB -1.045 37.076 38.000 0.202 0.000 1.054 393 I HN 0.174 nan 8.210 nan 0.000 0.407 394 I N 0.426 121.046 120.570 0.083 0.000 2.127 394 I HA -0.346 3.797 4.170 -0.045 0.000 0.241 394 I C 2.850 179.006 176.117 0.065 0.000 1.075 394 I CA 1.435 62.762 61.300 0.045 0.000 1.334 394 I CB -0.493 37.508 38.000 0.002 0.000 1.040 394 I HN 0.236 nan 8.210 nan 0.000 0.405 395 R N 1.076 121.620 120.500 0.074 0.000 2.105 395 R HA -0.212 4.102 4.340 -0.045 0.000 0.239 395 R C 2.327 178.738 176.300 0.185 0.000 1.135 395 R CA 1.728 57.869 56.100 0.069 0.000 0.967 395 R CB -0.223 30.059 30.300 -0.031 0.000 0.861 395 R HN 0.398 nan 8.270 nan 0.000 0.442 396 A N 0.184 123.179 122.820 0.293 0.000 1.855 396 A HA -0.089 4.204 4.320 -0.045 0.000 0.215 396 A C 2.275 179.935 177.584 0.126 0.000 1.191 396 A CA 1.504 53.695 52.037 0.256 0.000 0.613 396 A CB -0.628 18.465 19.000 0.155 0.000 0.829 396 A HN 0.211 nan 8.150 nan 0.000 0.442 397 V N 0.581 120.553 119.914 0.097 0.000 2.332 397 V HA -0.290 3.803 4.120 -0.045 0.000 0.248 397 V C 2.529 178.654 176.094 0.052 0.000 1.055 397 V CA 2.385 64.721 62.300 0.061 0.000 1.038 397 V CB -0.676 31.177 31.823 0.049 0.000 0.651 397 V HN 0.642 nan 8.190 nan 0.000 0.450 398 K N -0.654 119.779 120.400 0.055 0.000 2.360 398 K HA -0.193 4.100 4.320 -0.045 0.000 0.201 398 K C 2.069 178.696 176.600 0.046 0.000 1.046 398 K CA 1.366 57.677 56.287 0.040 0.000 0.945 398 K CB 0.080 32.598 32.500 0.030 0.000 0.750 398 K HN 0.594 nan 8.250 nan 0.000 0.464 399 E N -0.410 119.834 120.200 0.072 0.000 2.057 399 E HA -0.076 4.247 4.350 -0.045 0.000 0.191 399 E C 1.906 178.536 176.600 0.051 0.000 0.959 399 E CA 0.534 56.979 56.400 0.074 0.000 0.828 399 E CB 0.244 30.028 29.700 0.139 0.000 0.800 399 E HN 0.013 nan 8.360 nan 0.000 0.460 400 V N 1.984 121.926 119.914 0.046 0.000 2.324 400 V HA -0.276 3.817 4.120 -0.045 0.000 0.250 400 V C 0.854 176.961 176.094 0.022 0.000 1.060 400 V CA 1.473 63.788 62.300 0.025 0.000 1.042 400 V CB -0.707 31.125 31.823 0.015 0.000 0.650 400 V HN 0.464 nan 8.190 nan 0.000 0.450 401 N N 1.257 119.972 118.700 0.024 0.000 2.727 401 N HA -0.171 4.542 4.740 -0.045 0.000 0.249 401 N C 0.074 175.592 175.510 0.014 0.000 1.048 401 N CA 1.045 54.106 53.050 0.019 0.000 0.714 401 N CB -0.879 37.619 38.487 0.018 0.000 0.959 401 N HN 0.922 nan 8.380 nan 0.000 0.544 402 N N 0.080 118.788 118.700 0.013 0.000 2.443 402 N HA 0.251 4.964 4.740 -0.045 0.000 0.294 402 N C 0.049 175.565 175.510 0.011 0.000 1.289 402 N CA 0.072 53.129 53.050 0.010 0.000 0.966 402 N CB 0.404 38.896 38.487 0.008 0.000 1.122 402 N HN 0.019 nan 8.380 nan 0.000 0.569 403 E N -1.127 119.078 120.200 0.009 0.000 4.052 403 E HA 0.169 4.492 4.350 -0.045 0.000 0.219 403 E C -0.945 175.660 176.600 0.008 0.000 1.166 403 E CA -0.235 56.170 56.400 0.009 0.000 1.338 403 E CB 0.304 30.009 29.700 0.010 0.000 1.212 403 E HN 0.462 nan 8.360 nan 0.000 0.432 404 K N 2.497 122.902 120.400 0.008 0.000 2.227 404 K HA 0.270 4.563 4.320 -0.045 0.000 0.280 404 K C -2.298 174.305 176.600 0.005 0.000 1.041 404 K CA -1.746 54.544 56.287 0.005 0.000 0.905 404 K CB 1.068 33.572 32.500 0.006 0.000 1.068 404 K HN 0.037 nan 8.250 nan 0.000 0.470 405 P HA -0.036 nan 4.420 nan 0.000 0.266 405 P C -0.647 176.655 177.300 0.005 0.000 1.195 405 P CA -0.118 62.978 63.100 -0.007 0.000 0.768 405 P CB 0.756 32.438 31.700 -0.031 0.000 0.838 406 V N 4.786 124.708 119.914 0.015 0.000 2.483 406 V HA 0.362 4.456 4.120 -0.045 0.000 0.297 406 V C 0.382 176.506 176.094 0.050 0.000 1.027 406 V CA -0.584 61.737 62.300 0.035 0.000 0.855 406 V CB 1.559 33.407 31.823 0.042 0.000 0.995 406 V HN 0.403 nan 8.190 nan 0.000 0.424 407 L N 3.910 125.176 121.223 0.071 0.000 2.342 407 L HA 0.957 5.270 4.340 -0.045 0.000 0.271 407 L C 0.260 177.228 176.870 0.163 0.000 1.008 407 L CA -0.467 54.446 54.840 0.120 0.000 0.818 407 L CB 2.009 44.122 42.059 0.089 0.000 1.296 407 L HN 0.742 nan 8.230 nan 0.000 0.427 413 G N -0.802 107.956 108.800 -0.070 0.000 2.614 413 G HA2 -0.261 3.673 3.960 -0.045 0.000 0.303 413 G HA3 -0.261 3.673 3.960 -0.045 0.000 0.303 413 G C 0.716 175.536 174.900 -0.134 0.000 1.270 413 G CA 1.503 46.484 45.100 -0.199 0.000 0.988 413 G HN 1.664 nan 8.290 nan 0.000 0.551 414 Y N 0.320 120.629 120.300 0.015 0.000 2.145 414 Y HA -0.032 4.491 4.550 -0.046 0.000 0.286 414 Y C 3.284 179.194 175.900 0.016 0.000 1.145 414 Y CA 1.541 59.648 58.100 0.012 0.000 1.148 414 Y CB -1.234 37.232 38.460 0.010 0.000 0.981 414 Y HN 0.260 nan 8.280 nan 0.000 0.507 415 V N -0.040 119.980 119.914 0.176 0.000 2.453 415 V HA -0.290 3.803 4.120 -0.045 0.000 0.252 415 V C 2.089 178.236 176.094 0.089 0.000 1.068 415 V CA 2.197 64.561 62.300 0.108 0.000 1.070 415 V CB -1.114 30.752 31.823 0.072 0.000 0.664 415 V HN 0.577 nan 8.190 nan 0.000 0.461 416 S N -1.821 113.933 115.700 0.090 0.000 2.556 416 S HA 0.084 4.527 4.470 -0.045 0.000 0.216 416 S C 1.508 176.161 174.600 0.088 0.000 0.970 416 S CA -0.029 58.240 58.200 0.115 0.000 0.912 416 S CB -0.002 63.281 63.200 0.138 0.000 0.790 416 S HN 0.606 nan 8.310 nan 0.000 0.504 417 E N 2.370 122.615 120.200 0.075 0.000 2.058 417 E HA -0.172 4.152 4.350 -0.045 0.000 0.194 417 E C 1.721 178.330 176.600 0.015 0.000 0.997 417 E CA 1.276 57.705 56.400 0.048 0.000 0.801 417 E CB -0.154 29.597 29.700 0.085 0.000 0.746 417 E HN 0.649 nan 8.360 nan 0.000 0.450 418 K N 0.416 120.830 120.400 0.023 0.000 2.097 418 K HA -0.072 4.221 4.320 -0.045 0.000 0.205 418 K C 2.181 178.763 176.600 -0.029 0.000 1.050 418 K CA 1.024 57.309 56.287 -0.002 0.000 0.938 418 K CB -0.115 32.390 32.500 0.007 0.000 0.718 418 K HN 0.032 nan 8.250 nan 0.000 0.442 419 A N 1.968 124.782 122.820 -0.011 0.000 1.902 419 A HA -0.208 4.085 4.320 -0.045 0.000 0.217 419 A C 2.085 179.529 177.584 -0.234 0.000 1.181 419 A CA 1.592 53.581 52.037 -0.080 0.000 0.623 419 A CB -0.342 18.700 19.000 0.071 0.000 0.818 419 A HN 0.222 nan 8.150 nan 0.000 0.443 420 K N -0.170 120.122 120.400 -0.180 0.000 2.002 420 K HA -0.187 4.106 4.320 -0.045 0.000 0.209 420 K C 1.933 178.430 176.600 -0.171 0.000 1.048 420 K CA 1.647 57.804 56.287 -0.216 0.000 0.930 420 K CB -0.247 32.176 32.500 -0.128 0.000 0.714 420 K HN 0.580 nan 8.250 nan 0.000 0.438 421 E N 0.510 120.643 120.200 -0.111 0.000 2.114 421 E HA -0.245 4.078 4.350 -0.045 0.000 0.199 421 E C 2.002 178.544 176.600 -0.098 0.000 1.008 421 E CA 1.469 57.814 56.400 -0.090 0.000 0.810 421 E CB -0.150 29.515 29.700 -0.058 0.000 0.739 421 E HN 0.212 nan 8.360 nan 0.000 0.456 422 L N 0.695 121.855 121.223 -0.105 0.000 2.093 422 L HA -0.141 4.172 4.340 -0.045 0.000 0.208 422 L C 1.968 178.764 176.870 -0.122 0.000 1.085 422 L CA 1.452 56.232 54.840 -0.100 0.000 0.755 422 L CB -0.199 41.805 42.059 -0.092 0.000 0.904 422 L HN 0.102 nan 8.230 nan 0.000 0.435 423 L N -0.864 120.250 121.223 -0.181 0.000 2.027 423 L HA -0.133 4.180 4.340 -0.045 0.000 0.206 423 L C 2.581 179.366 176.870 -0.143 0.000 1.074 423 L CA 1.078 55.804 54.840 -0.190 0.000 0.745 423 L CB -0.783 41.091 42.059 -0.308 0.000 0.898 423 L HN 0.228 nan 8.230 nan 0.000 0.433 424 E N 0.482 120.591 120.200 -0.152 0.000 2.160 424 E HA -0.275 4.048 4.350 -0.045 0.000 0.195 424 E C 2.003 178.549 176.600 -0.090 0.000 0.991 424 E CA 0.994 57.319 56.400 -0.126 0.000 0.810 424 E CB -0.228 29.391 29.700 -0.136 0.000 0.742 424 E HN 0.409 nan 8.360 nan 0.000 0.466 425 K N 0.863 121.213 120.400 -0.083 0.000 2.442 425 K HA -0.062 4.231 4.320 -0.045 0.000 0.198 425 K C 0.933 177.503 176.600 -0.050 0.000 1.042 425 K CA 0.647 56.898 56.287 -0.060 0.000 0.958 425 K CB 0.115 32.582 32.500 -0.055 0.000 0.766 425 K HN 0.001 nan 8.250 nan 0.000 0.474 426 N N -0.102 118.564 118.700 -0.057 0.000 2.235 426 N HA 0.047 4.760 4.740 -0.045 0.000 0.231 426 N C 0.005 175.493 175.510 -0.037 0.000 1.177 426 N CA 0.618 53.642 53.050 -0.042 0.000 0.874 426 N CB 1.353 39.815 38.487 -0.041 0.000 1.097 426 N HN 0.370 nan 8.380 nan 0.000 0.518 427 G N 1.528 110.302 108.800 -0.044 0.000 2.143 427 G HA2 -0.258 3.675 3.960 -0.045 0.000 0.248 427 G HA3 -0.258 3.675 3.960 -0.045 0.000 0.248 427 G C 0.030 174.908 174.900 -0.037 0.000 0.991 427 G CA -0.173 44.906 45.100 -0.035 0.000 0.689 427 G HN 0.341 nan 8.290 nan 0.000 0.522 428 I N 1.677 122.213 120.570 -0.055 0.000 2.306 428 I HA 0.243 4.386 4.170 -0.045 0.000 0.288 428 I C -2.083 173.984 176.117 -0.084 0.000 1.036 428 I CA -2.328 58.942 61.300 -0.051 0.000 1.221 428 I CB 1.494 39.460 38.000 -0.057 0.000 1.385 428 I HN -0.155 nan 8.210 nan 0.000 0.472 429 P HA 0.030 nan 4.420 nan 0.000 0.263 429 P C -0.690 176.486 177.300 -0.206 0.000 1.195 429 P CA 0.299 63.309 63.100 -0.150 0.000 0.762 429 P CB 0.468 32.176 31.700 0.013 0.000 0.799 430 T N 3.858 118.159 114.554 -0.422 0.000 2.812 430 T HA 0.477 4.801 4.350 -0.045 0.000 0.282 430 T C -0.650 173.764 174.700 -0.477 0.000 0.990 430 T CA -0.176 61.744 62.100 -0.301 0.000 0.960 430 T CB 0.295 69.014 68.868 -0.248 0.000 0.948 430 T HN 0.117 nan 8.240 nan 0.000 0.438 431 Y N 0.783 121.098 120.300 0.025 0.000 2.602 431 Y HA 0.494 5.018 4.550 -0.043 0.000 0.330 431 Y C 1.375 177.308 175.900 0.055 0.000 1.114 431 Y CA -1.184 56.933 58.100 0.028 0.000 1.182 431 Y CB 1.368 39.843 38.460 0.024 0.000 1.305 431 Y HN 0.670 nan 8.280 nan 0.000 0.502 432 E N 0.117 120.430 120.200 0.188 0.000 2.562 432 E HA 0.279 4.602 4.350 -0.045 0.000 0.214 432 E C -0.577 176.083 176.600 0.099 0.000 0.979 432 E CA 0.053 56.523 56.400 0.117 0.000 1.002 432 E CB 0.540 30.276 29.700 0.059 0.000 1.048 432 E HN 0.551 nan 8.360 nan 0.000 0.488 433 R N -0.007 120.566 120.500 0.122 0.000 2.621 433 R HA 0.295 4.608 4.340 -0.045 0.000 0.292 433 R C -2.302 174.026 176.300 0.047 0.000 0.969 433 R CA -2.055 54.087 56.100 0.070 0.000 0.887 433 R CB 1.486 31.820 30.300 0.058 0.000 1.180 433 R HN -0.128 nan 8.270 nan 0.000 0.450 434 P HA -0.229 nan 4.420 nan 0.000 0.215 434 P C 0.947 178.230 177.300 -0.028 0.000 1.153 434 P CA 1.187 64.287 63.100 -0.000 0.000 0.853 434 P CB 0.314 32.014 31.700 -0.001 0.000 0.788 435 E N -0.304 119.883 120.200 -0.022 0.000 2.150 435 E HA -0.193 4.130 4.350 -0.045 0.000 0.193 435 E C 1.120 177.678 176.600 -0.069 0.000 0.985 435 E CA 1.351 57.728 56.400 -0.038 0.000 0.814 435 E CB -1.192 28.496 29.700 -0.020 0.000 0.752 435 E HN 0.230 nan 8.360 nan 0.000 0.466 436 D N 1.296 121.659 120.400 -0.061 0.000 2.097 436 D HA -0.105 4.508 4.640 -0.045 0.000 0.197 436 D C 2.075 178.078 176.300 -0.495 0.000 0.984 436 D CA 1.218 55.145 54.000 -0.121 0.000 0.826 436 D CB -0.340 40.520 40.800 0.101 0.000 0.973 436 D HN 0.124 nan 8.370 nan 0.000 0.460 437 V N 0.634 120.258 119.914 -0.483 0.000 2.515 437 V HA -0.164 3.929 4.120 -0.045 0.000 0.250 437 V C 2.071 177.948 176.094 -0.361 0.000 1.058 437 V CA 2.032 63.943 62.300 -0.648 0.000 1.064 437 V CB -0.419 31.278 31.823 -0.210 0.000 0.675 437 V HN 0.181 nan 8.190 nan 0.000 0.461 438 A N -0.735 121.966 122.820 -0.199 0.000 1.898 438 A HA -0.161 4.132 4.320 -0.045 0.000 0.216 438 A C 2.443 179.980 177.584 -0.078 0.000 1.181 438 A CA 2.208 54.182 52.037 -0.105 0.000 0.620 438 A CB -0.803 18.157 19.000 -0.066 0.000 0.819 438 A HN 0.581 nan 8.150 nan 0.000 0.442 439 S N -0.057 115.577 115.700 -0.109 0.000 2.382 439 S HA -0.041 4.402 4.470 -0.045 0.000 0.228 439 S C 2.284 176.874 174.600 -0.017 0.000 1.027 439 S CA 1.165 59.350 58.200 -0.025 0.000 0.991 439 S CB -0.432 62.749 63.200 -0.032 0.000 0.823 439 S HN 0.790 nan 8.310 nan 0.000 0.469 440 A N 1.634 124.333 122.820 -0.201 0.000 1.898 440 A HA 0.144 4.437 4.320 -0.045 0.000 0.216 440 A C 2.373 179.855 177.584 -0.170 0.000 1.181 440 A CA 1.634 53.543 52.037 -0.214 0.000 0.620 440 A CB -1.117 17.645 19.000 -0.397 0.000 0.819 440 A HN 0.508 nan 8.150 nan 0.000 0.442 441 A N -1.346 121.391 122.820 -0.138 0.000 1.908 441 A HA -0.148 4.145 4.320 -0.045 0.000 0.218 441 A C 2.158 179.719 177.584 -0.038 0.000 1.181 441 A CA 1.778 53.765 52.037 -0.083 0.000 0.627 441 A CB -0.838 18.131 19.000 -0.051 0.000 0.818 441 A HN 0.794 nan 8.150 nan 0.000 0.445 442 Y N 0.579 120.823 120.300 -0.094 0.000 2.200 442 Y HA -0.032 4.491 4.550 -0.045 0.000 0.290 442 Y C 2.582 178.459 175.900 -0.038 0.000 1.137 442 Y CA 1.186 59.255 58.100 -0.052 0.000 1.163 442 Y CB -0.579 37.859 38.460 -0.037 0.000 0.988 442 Y HN 0.290 nan 8.280 nan 0.000 0.518 443 A N 0.354 123.095 122.820 -0.131 0.000 1.933 443 A HA -0.147 4.146 4.320 -0.045 0.000 0.218 443 A C 2.292 179.751 177.584 -0.209 0.000 1.175 443 A CA 1.785 53.723 52.037 -0.166 0.000 0.628 443 A CB -1.114 17.874 19.000 -0.020 0.000 0.814 443 A HN 0.574 nan 8.150 nan 0.000 0.444 444 L N -0.822 120.217 121.223 -0.305 0.000 2.056 444 L HA -0.138 4.175 4.340 -0.045 0.000 0.207 444 L C 2.529 179.325 176.870 -0.124 0.000 1.078 444 L CA 0.952 55.630 54.840 -0.269 0.000 0.749 444 L CB -0.362 41.540 42.059 -0.263 0.000 0.901 444 L HN 0.251 nan 8.230 nan 0.000 0.433 445 V N -0.783 119.039 119.914 -0.154 0.000 2.307 445 V HA -0.216 3.878 4.120 -0.045 0.000 0.245 445 V C 2.521 178.530 176.094 -0.142 0.000 1.045 445 V CA 1.474 63.702 62.300 -0.120 0.000 1.024 445 V CB -0.409 31.352 31.823 -0.103 0.000 0.651 445 V HN 0.390 nan 8.190 nan 0.000 0.449 446 E N -0.013 120.021 120.200 -0.277 0.000 2.085 446 E HA -0.273 4.050 4.350 -0.045 0.000 0.194 446 E C 2.239 178.787 176.600 -0.088 0.000 0.994 446 E CA 1.648 57.900 56.400 -0.246 0.000 0.801 446 E CB -0.161 29.262 29.700 -0.462 0.000 0.743 446 E HN 0.634 nan 8.360 nan 0.000 0.453 447 Q N 0.443 120.240 119.800 -0.004 0.000 2.172 447 Q HA -0.008 4.305 4.340 -0.045 0.000 0.200 447 Q C 1.846 177.870 176.000 0.040 0.000 0.964 447 Q CA 1.562 57.407 55.803 0.070 0.000 0.855 447 Q CB -0.297 28.614 28.738 0.288 0.000 0.918 447 Q HN 0.197 nan 8.270 nan 0.000 0.444 448 A N 0.536 123.373 122.820 0.028 0.000 1.908 448 A HA -0.230 4.063 4.320 -0.045 0.000 0.218 448 A C 1.993 179.575 177.584 -0.005 0.000 1.181 448 A CA 1.733 53.777 52.037 0.011 0.000 0.627 448 A CB -0.464 18.535 19.000 -0.002 0.000 0.818 448 A HN 0.401 nan 8.150 nan 0.000 0.445 449 K N -0.317 120.072 120.400 -0.019 0.000 2.001 449 K HA -0.196 4.097 4.320 -0.045 0.000 0.214 449 K C 1.968 178.560 176.600 -0.013 0.000 1.050 449 K CA 1.727 58.004 56.287 -0.018 0.000 0.934 449 K CB -0.273 32.211 32.500 -0.026 0.000 0.718 449 K HN 0.434 nan 8.250 nan 0.000 0.443 450 N N 0.475 119.166 118.700 -0.015 0.000 2.018 450 N HA -0.167 4.546 4.740 -0.045 0.000 0.196 450 N C 1.601 177.101 175.510 -0.017 0.000 1.043 450 N CA 1.313 54.353 53.050 -0.016 0.000 0.856 450 N CB -0.602 37.871 38.487 -0.023 0.000 1.042 450 N HN -0.051 nan 8.380 nan 0.000 0.423 451 V N 0.038 119.943 119.914 -0.015 0.000 3.383 451 V HA 0.052 4.145 4.120 -0.045 0.000 0.272 451 V C 0.847 176.935 176.094 -0.010 0.000 1.181 451 V CA 0.744 63.035 62.300 -0.015 0.000 1.171 451 V CB -1.378 30.438 31.823 -0.012 0.000 0.800 451 V HN 0.565 nan 8.190 nan 0.000 0.515 452 G N 0.787 109.582 108.800 -0.009 0.000 2.636 452 G HA2 -0.195 3.739 3.960 -0.045 0.000 0.261 452 G HA3 -0.195 3.739 3.960 -0.045 0.000 0.261 452 G C -0.638 174.259 174.900 -0.005 0.000 1.018 452 G CA 0.234 45.330 45.100 -0.007 0.000 1.308 452 G HN 0.418 nan 8.290 nan 0.000 0.514 453 I N 0.000 120.568 120.570 -0.004 0.000 2.984 453 I HA 0.000 4.143 4.170 -0.045 0.000 0.288 453 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 453 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 453 I HN 0.000 nan 8.210 nan 0.000 0.494