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 1pnr_1_A DATA FIRST_RESID 3 DATA SEQUENCE TIKDVAKRAN VSTTTVSHVI NKTRFVAEET RNAVWAAIKE LHYSPSAVAR DATA SEQUENCE SLKVNHTKSI GLLATSSEAA YFAEIIEAVE KNCFQKGYTL ILGNAWNNLE DATA SEQUENCE KQRAYLSMMA QKRVDGLLVM CSEYPEPLLA MLEEYRHIPM VVMDWGEAKA DATA SEQUENCE DFTDAVIDNA FEGGYMAGRY LIERGHREIG VIPGPLERNT GAGRLAGFMK DATA SEQUENCE AMEEAMIKVP ESWIVQGDFE PESGYRAMQQ ILSQPHRPTA VFCGGDIMAM DATA SEQUENCE GALCAADEMG LRVPQDVSLI GYDNVRNARY FTPALTTIHQ PKDSLGETAF DATA SEQUENCE NMLLDRIVNK REEPQSIEVH PRLIERRSVA DGPFRDYR 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.568 174.700 -0.220 0.000 1.109 3 T CA 0.000 62.105 62.100 0.009 0.000 1.349 3 T CB 0.000 68.967 68.868 0.164 0.000 0.612 4 I N 1.410 121.862 120.570 -0.197 0.000 2.286 4 I HA -0.090 4.078 4.170 -0.003 0.000 0.248 4 I C 2.101 178.057 176.117 -0.269 0.000 1.115 4 I CA 1.657 62.719 61.300 -0.396 0.000 1.392 4 I CB 0.001 37.908 38.000 -0.154 0.000 1.065 4 I HN 0.129 nan 8.210 nan 0.000 0.418 5 K N 0.869 121.180 120.400 -0.147 0.000 2.103 5 K HA -0.206 4.113 4.320 -0.003 0.000 0.207 5 K C 1.561 178.092 176.600 -0.116 0.000 1.048 5 K CA 1.923 58.146 56.287 -0.106 0.000 0.930 5 K CB -0.089 32.374 32.500 -0.063 0.000 0.716 5 K HN 0.421 nan 8.250 nan 0.000 0.444 6 D N -0.411 119.914 120.400 -0.126 0.000 2.144 6 D HA -0.119 4.519 4.640 -0.003 0.000 0.200 6 D C 1.839 178.055 176.300 -0.140 0.000 0.978 6 D CA 0.950 54.887 54.000 -0.104 0.000 0.833 6 D CB -0.281 40.478 40.800 -0.068 0.000 0.961 6 D HN -0.004 nan 8.370 nan 0.000 0.470 7 V N 1.701 121.468 119.914 -0.246 0.000 2.358 7 V HA -0.196 3.922 4.120 -0.003 0.000 0.246 7 V C 2.644 178.625 176.094 -0.188 0.000 1.047 7 V CA 1.633 63.780 62.300 -0.256 0.000 1.035 7 V CB -0.999 30.554 31.823 -0.450 0.000 0.658 7 V HN 0.179 nan 8.190 nan 0.000 0.452 8 A N 0.438 123.146 122.820 -0.186 0.000 1.948 8 A HA -0.327 3.991 4.320 -0.003 0.000 0.220 8 A C 2.357 179.884 177.584 -0.096 0.000 1.177 8 A CA 2.538 54.494 52.037 -0.135 0.000 0.636 8 A CB -0.517 18.413 19.000 -0.117 0.000 0.815 8 A HN 0.621 nan 8.150 nan 0.000 0.449 9 K N -0.764 119.585 120.400 -0.085 0.000 2.167 9 K HA -0.090 4.229 4.320 -0.003 0.000 0.203 9 K C 2.158 178.728 176.600 -0.050 0.000 1.052 9 K CA 1.152 57.404 56.287 -0.059 0.000 0.956 9 K CB -0.135 32.335 32.500 -0.050 0.000 0.735 9 K HN 0.298 nan 8.250 nan 0.000 0.451 10 R N 0.331 120.798 120.500 -0.055 0.000 2.148 10 R HA 0.010 4.348 4.340 -0.003 0.000 0.227 10 R C 1.732 178.010 176.300 -0.038 0.000 1.103 10 R CA 1.442 57.520 56.100 -0.038 0.000 0.983 10 R CB -0.202 30.077 30.300 -0.035 0.000 0.874 10 R HN 0.305 nan 8.270 nan 0.000 0.451 11 A N 0.569 123.355 122.820 -0.055 0.000 2.095 11 A HA 0.057 4.376 4.320 -0.003 0.000 0.212 11 A C 0.021 177.576 177.584 -0.049 0.000 1.162 11 A CA 0.438 52.442 52.037 -0.056 0.000 0.753 11 A CB -0.512 18.435 19.000 -0.088 0.000 0.840 11 A HN 0.680 nan 8.150 nan 0.000 0.468 12 N N -2.029 116.642 118.700 -0.049 0.000 2.726 12 N HA -0.060 4.678 4.740 -0.003 0.000 0.253 12 N C -0.339 175.146 175.510 -0.042 0.000 1.059 12 N CA 0.562 53.588 53.050 -0.040 0.000 0.701 12 N CB -2.511 35.959 38.487 -0.028 0.000 0.899 12 N HN 1.309 nan 8.380 nan 0.000 0.548 13 V N -4.910 114.972 119.914 -0.053 0.000 3.202 13 V HA 0.913 5.032 4.120 -0.003 0.000 0.306 13 V C 0.122 176.183 176.094 -0.054 0.000 1.283 13 V CA -0.578 61.691 62.300 -0.052 0.000 1.065 13 V CB 1.618 33.400 31.823 -0.068 0.000 1.079 13 V HN 0.503 nan 8.190 nan 0.000 0.448 14 S N -0.236 115.437 115.700 -0.045 0.000 2.610 14 S HA 0.352 4.820 4.470 -0.003 0.000 0.273 14 S C 1.368 175.935 174.600 -0.054 0.000 1.274 14 S CA 0.195 58.371 58.200 -0.040 0.000 1.023 14 S CB 1.064 64.252 63.200 -0.019 0.000 0.962 14 S HN 1.624 nan 8.310 nan 0.000 0.523 15 T N -0.433 114.086 114.554 -0.059 0.000 2.737 15 T HA -0.203 4.146 4.350 -0.003 0.000 0.269 15 T C 1.715 176.382 174.700 -0.055 0.000 1.040 15 T CA 2.022 64.076 62.100 -0.076 0.000 1.142 15 T CB -1.595 67.233 68.868 -0.067 0.000 0.861 15 T HN 0.643 nan 8.240 nan 0.000 0.456 16 T N 1.836 116.379 114.554 -0.018 0.000 2.665 16 T HA -0.163 4.185 4.350 -0.003 0.000 0.268 16 T C 2.197 176.949 174.700 0.087 0.000 1.035 16 T CA 2.005 64.126 62.100 0.035 0.000 1.151 16 T CB -1.186 67.725 68.868 0.071 0.000 0.862 16 T HN 0.524 nan 8.240 nan 0.000 0.438 17 T N 1.865 116.441 114.554 0.038 0.000 2.622 17 T HA -0.119 4.229 4.350 -0.003 0.000 0.266 17 T C 2.202 176.883 174.700 -0.032 0.000 1.047 17 T CA 1.381 63.492 62.100 0.019 0.000 1.159 17 T CB -0.697 68.147 68.868 -0.039 0.000 0.863 17 T HN 0.152 nan 8.240 nan 0.000 0.422 18 V N 1.639 121.493 119.914 -0.101 0.000 2.324 18 V HA -0.210 3.908 4.120 -0.003 0.000 0.250 18 V C 2.742 178.746 176.094 -0.150 0.000 1.060 18 V CA 2.220 64.416 62.300 -0.174 0.000 1.042 18 V CB -0.947 30.760 31.823 -0.194 0.000 0.650 18 V HN 0.627 nan 8.190 nan 0.000 0.450 19 S N -1.351 114.280 115.700 -0.115 0.000 2.402 19 S HA -0.233 4.236 4.470 -0.003 0.000 0.229 19 S C 1.999 176.494 174.600 -0.175 0.000 1.021 19 S CA 1.233 59.352 58.200 -0.137 0.000 0.974 19 S CB -0.494 62.614 63.200 -0.153 0.000 0.800 19 S HN 0.723 nan 8.310 nan 0.000 0.484 20 H N 0.640 119.665 119.070 -0.074 0.000 2.389 20 H HA 0.008 4.561 4.556 -0.004 0.000 0.299 20 H C 2.470 177.753 175.328 -0.076 0.000 1.081 20 H CA 1.737 57.750 56.048 -0.058 0.000 1.345 20 H CB -0.381 29.350 29.762 -0.053 0.000 1.393 20 H HN 0.504 nan 8.280 nan 0.000 0.520 21 V N -0.335 119.557 119.914 -0.037 0.000 2.488 21 V HA -0.088 4.031 4.120 -0.003 0.000 0.246 21 V C 2.262 178.304 176.094 -0.086 0.000 1.046 21 V CA 1.088 63.325 62.300 -0.104 0.000 1.053 21 V CB -0.622 31.040 31.823 -0.267 0.000 0.679 21 V HN 0.207 nan 8.190 nan 0.000 0.458 22 I N 1.671 122.151 120.570 -0.149 0.000 2.361 22 I HA -0.158 4.010 4.170 -0.003 0.000 0.251 22 I C 1.802 177.947 176.117 0.047 0.000 1.133 22 I CA 1.915 63.185 61.300 -0.049 0.000 1.413 22 I CB -0.191 37.779 38.000 -0.050 0.000 1.073 22 I HN 0.556 nan 8.210 nan 0.000 0.424 23 N N 0.647 119.352 118.700 0.008 0.000 2.204 23 N HA 0.089 4.827 4.740 -0.003 0.000 0.219 23 N C -0.436 175.106 175.510 0.053 0.000 1.151 23 N CA -0.095 52.971 53.050 0.027 0.000 0.867 23 N CB 0.524 39.005 38.487 -0.010 0.000 1.043 23 N HN 0.144 nan 8.380 nan 0.000 0.516 24 K N 0.716 121.160 120.400 0.074 0.000 3.278 24 K HA -0.175 4.143 4.320 -0.003 0.000 0.270 24 K C 0.492 177.155 176.600 0.106 0.000 0.955 24 K CA 0.672 57.013 56.287 0.091 0.000 0.723 24 K CB -1.667 30.887 32.500 0.089 0.000 1.382 24 K HN 0.205 nan 8.250 nan 0.000 0.461 25 T N -0.596 114.050 114.554 0.152 0.000 3.054 25 T HA 0.088 4.437 4.350 -0.003 0.000 0.255 25 T C 0.151 175.023 174.700 0.287 0.000 1.035 25 T CA 0.227 62.441 62.100 0.190 0.000 0.941 25 T CB 0.101 69.032 68.868 0.106 0.000 1.026 25 T HN 0.590 nan 8.240 nan 0.000 0.533 26 R N -0.514 120.129 120.500 0.238 0.000 2.687 26 R HA 0.361 4.699 4.340 -0.003 0.000 0.265 26 R C -1.621 174.711 176.300 0.053 0.000 1.048 26 R CA -0.890 55.247 56.100 0.061 0.000 0.884 26 R CB -0.118 30.030 30.300 -0.254 0.000 1.258 26 R HN 0.044 nan 8.270 nan 0.000 0.469 27 F N 2.949 122.874 119.950 -0.041 0.000 2.529 27 F HA 0.457 4.982 4.527 -0.003 0.000 0.365 27 F C -0.926 174.853 175.800 -0.034 0.000 1.102 27 F CA 0.608 58.596 58.000 -0.020 0.000 1.271 27 F CB 0.970 39.960 39.000 -0.016 0.000 1.120 27 F HN 0.230 nan 8.300 nan 0.000 0.579 28 V N 5.865 125.181 119.914 -0.997 0.000 2.760 28 V HA 0.592 4.711 4.120 -0.003 0.000 0.309 28 V C -0.068 175.485 176.094 -0.901 0.000 1.077 28 V CA -0.997 60.907 62.300 -0.659 0.000 0.910 28 V CB 1.280 32.908 31.823 -0.326 0.000 1.008 28 V HN 1.118 nan 8.190 nan 0.000 0.424 29 A N 2.508 125.076 122.820 -0.421 0.000 2.561 29 A HA 0.130 4.448 4.320 -0.003 0.000 0.234 29 A C 1.290 178.778 177.584 -0.160 0.000 1.055 29 A CA 0.405 52.337 52.037 -0.176 0.000 0.756 29 A CB -0.030 18.986 19.000 0.026 0.000 0.986 29 A HN 1.016 nan 8.150 nan 0.000 0.505 30 E N 0.867 121.027 120.200 -0.066 0.000 2.048 30 E HA -0.247 4.101 4.350 -0.003 0.000 0.202 30 E C 1.716 178.316 176.600 -0.001 0.000 1.021 30 E CA 2.058 58.448 56.400 -0.017 0.000 0.825 30 E CB -0.058 29.662 29.700 0.034 0.000 0.756 30 E HN 0.880 nan 8.360 nan 0.000 0.454 31 E N -0.623 119.581 120.200 0.007 0.000 2.097 31 E HA -0.190 4.158 4.350 -0.003 0.000 0.196 31 E C 2.097 178.692 176.600 -0.009 0.000 1.000 31 E CA 1.764 58.169 56.400 0.009 0.000 0.804 31 E CB 0.005 29.713 29.700 0.013 0.000 0.740 31 E HN 0.264 nan 8.360 nan 0.000 0.454 32 T N 0.288 114.822 114.554 -0.035 0.000 2.701 32 T HA -0.165 4.183 4.350 -0.003 0.000 0.263 32 T C 1.842 176.494 174.700 -0.079 0.000 1.040 32 T CA 1.256 63.321 62.100 -0.058 0.000 1.147 32 T CB -0.265 68.558 68.868 -0.074 0.000 0.865 32 T HN 0.173 nan 8.240 nan 0.000 0.426 33 R N 1.302 121.747 120.500 -0.090 0.000 2.113 33 R HA -0.193 4.146 4.340 -0.003 0.000 0.244 33 R C 2.094 178.407 176.300 0.022 0.000 1.142 33 R CA 2.214 58.264 56.100 -0.084 0.000 0.953 33 R CB -0.414 29.869 30.300 -0.030 0.000 0.860 33 R HN 0.530 nan 8.270 nan 0.000 0.438 34 N N -0.140 118.619 118.700 0.098 0.000 2.028 34 N HA -0.173 4.566 4.740 -0.003 0.000 0.194 34 N C 1.901 177.487 175.510 0.128 0.000 1.050 34 N CA 1.351 54.512 53.050 0.186 0.000 0.848 34 N CB -0.337 38.219 38.487 0.115 0.000 1.038 34 N HN 0.305 nan 8.380 nan 0.000 0.423 35 A N 0.897 123.742 122.820 0.040 0.000 1.985 35 A HA -0.224 4.095 4.320 -0.003 0.000 0.223 35 A C 2.383 179.950 177.584 -0.029 0.000 1.189 35 A CA 1.701 53.742 52.037 0.007 0.000 0.658 35 A CB -1.119 17.869 19.000 -0.019 0.000 0.820 35 A HN 0.173 nan 8.150 nan 0.000 0.464 36 V N -2.438 117.407 119.914 -0.115 0.000 2.244 36 V HA -0.279 3.840 4.120 -0.003 0.000 0.244 36 V C 2.222 178.193 176.094 -0.204 0.000 1.042 36 V CA 1.892 64.045 62.300 -0.245 0.000 1.006 36 V CB -0.989 30.563 31.823 -0.452 0.000 0.641 36 V HN 0.823 nan 8.190 nan 0.000 0.446 37 W N -0.048 121.244 121.300 -0.015 0.000 2.321 37 W HA -0.233 4.427 4.660 0.000 0.000 0.306 37 W C 2.579 179.092 176.519 -0.011 0.000 1.217 37 W CA 1.230 58.571 57.345 -0.007 0.000 1.257 37 W CB -0.481 28.971 29.460 -0.012 0.000 1.145 37 W HN 0.261 nan 8.180 nan 0.000 0.509 38 A N 0.789 123.757 122.820 0.248 0.000 1.859 38 A HA -0.280 4.039 4.320 -0.003 0.000 0.218 38 A C 2.018 179.655 177.584 0.089 0.000 1.209 38 A CA 3.071 55.186 52.037 0.130 0.000 0.639 38 A CB -1.533 17.512 19.000 0.075 0.000 0.835 38 A HN 0.275 nan 8.150 nan 0.000 0.450 39 A N -0.365 122.482 122.820 0.046 0.000 1.858 39 A HA -0.096 4.222 4.320 -0.003 0.000 0.216 39 A C 2.106 179.718 177.584 0.046 0.000 1.190 39 A CA 1.601 53.647 52.037 0.016 0.000 0.617 39 A CB -0.653 18.322 19.000 -0.041 0.000 0.827 39 A HN 0.492 nan 8.150 nan 0.000 0.443 40 I N -0.556 120.055 120.570 0.068 0.000 2.185 40 I HA -0.295 3.874 4.170 -0.003 0.000 0.246 40 I C 2.302 178.529 176.117 0.183 0.000 1.088 40 I CA 1.753 63.151 61.300 0.163 0.000 1.347 40 I CB -0.671 37.502 38.000 0.289 0.000 1.041 40 I HN 0.268 nan 8.210 nan 0.000 0.415 41 K N 1.217 121.709 120.400 0.153 0.000 1.975 41 K HA -0.138 4.181 4.320 -0.003 0.000 0.210 41 K C 1.880 178.457 176.600 -0.038 0.000 1.041 41 K CA 1.443 57.752 56.287 0.037 0.000 0.942 41 K CB -0.914 31.591 32.500 0.008 0.000 0.729 41 K HN 0.481 nan 8.250 nan 0.000 0.439 42 E N 1.288 121.496 120.200 0.013 0.000 2.097 42 E HA -0.173 4.175 4.350 -0.003 0.000 0.196 42 E C 1.845 178.512 176.600 0.112 0.000 1.000 42 E CA 0.804 57.230 56.400 0.043 0.000 0.804 42 E CB -0.315 29.416 29.700 0.051 0.000 0.740 42 E HN 0.024 nan 8.360 nan 0.000 0.454 43 L N 0.648 121.932 121.223 0.101 0.000 2.450 43 L HA -0.101 4.237 4.340 -0.003 0.000 0.224 43 L C 0.115 177.133 176.870 0.248 0.000 1.149 43 L CA 1.508 56.429 54.840 0.136 0.000 0.816 43 L CB -1.191 40.921 42.059 0.088 0.000 0.932 43 L HN 0.419 nan 8.230 nan 0.000 0.449 44 H N -2.353 116.784 119.070 0.112 0.000 2.756 44 H HA -0.259 4.295 4.556 -0.003 0.000 0.315 44 H C -0.085 175.334 175.328 0.152 0.000 1.210 44 H CA 0.429 56.544 56.048 0.111 0.000 1.150 44 H CB -1.676 28.131 29.762 0.074 0.000 1.463 44 H HN 0.291 nan 8.280 nan 0.000 0.427 45 Y N 0.721 121.089 120.300 0.113 0.000 2.442 45 Y HA 0.355 4.903 4.550 -0.003 0.000 0.330 45 Y C 0.070 176.019 175.900 0.081 0.000 1.129 45 Y CA 0.082 58.232 58.100 0.085 0.000 1.365 45 Y CB 1.004 39.493 38.460 0.048 0.000 1.233 45 Y HN 0.264 nan 8.280 nan 0.000 0.529 46 S N 8.533 123.959 115.700 -0.458 0.000 2.640 46 S HA 0.498 4.966 4.470 -0.003 0.000 0.320 46 S C -2.764 171.306 174.600 -0.884 0.000 1.097 46 S CA -1.702 56.203 58.200 -0.492 0.000 1.092 46 S CB 0.377 63.467 63.200 -0.184 0.000 0.988 46 S HN 0.539 nan 8.310 nan 0.000 0.470 47 P HA 0.049 nan 4.420 nan 0.000 0.265 47 P C -0.856 176.284 177.300 -0.267 0.000 1.193 47 P CA 0.111 62.810 63.100 -0.669 0.000 0.765 47 P CB 0.521 32.052 31.700 -0.282 0.000 0.823 48 S N 2.811 118.448 115.700 -0.105 0.000 2.448 48 S HA 0.359 4.828 4.470 -0.003 0.000 0.279 48 S C 1.343 175.920 174.600 -0.039 0.000 1.195 48 S CA -0.125 58.044 58.200 -0.051 0.000 1.051 48 S CB -0.072 63.125 63.200 -0.005 0.000 0.948 48 S HN 0.437 nan 8.310 nan 0.000 0.493 49 A N 5.078 127.872 122.820 -0.043 0.000 2.014 49 A HA 0.030 4.348 4.320 -0.003 0.000 0.218 49 A C 2.151 179.717 177.584 -0.030 0.000 1.163 49 A CA 1.341 53.356 52.037 -0.037 0.000 0.652 49 A CB -0.847 18.134 19.000 -0.031 0.000 0.808 49 A HN 1.255 nan 8.150 nan 0.000 0.449 50 V N -0.460 119.442 119.914 -0.020 0.000 2.358 50 V HA -0.102 4.016 4.120 -0.003 0.000 0.246 50 V C 2.504 178.586 176.094 -0.020 0.000 1.047 50 V CA 2.263 64.554 62.300 -0.015 0.000 1.035 50 V CB -0.875 30.945 31.823 -0.005 0.000 0.658 50 V HN 0.549 nan 8.190 nan 0.000 0.452 51 A N 0.863 123.674 122.820 -0.015 0.000 1.851 51 A HA -0.273 4.046 4.320 -0.003 0.000 0.216 51 A C 2.449 180.013 177.584 -0.033 0.000 1.195 51 A CA 2.361 54.389 52.037 -0.014 0.000 0.622 51 A CB -0.956 18.044 19.000 0.001 0.000 0.831 51 A HN 0.672 nan 8.150 nan 0.000 0.444 52 R N -0.112 120.364 120.500 -0.040 0.000 2.113 52 R HA -0.172 4.166 4.340 -0.003 0.000 0.244 52 R C 2.210 178.444 176.300 -0.110 0.000 1.142 52 R CA 2.247 58.306 56.100 -0.068 0.000 0.953 52 R CB -0.434 29.827 30.300 -0.065 0.000 0.860 52 R HN 0.485 nan 8.270 nan 0.000 0.438 53 S N 0.863 116.501 115.700 -0.103 0.000 2.423 53 S HA -0.119 4.349 4.470 -0.003 0.000 0.231 53 S C 1.683 176.219 174.600 -0.106 0.000 1.014 53 S CA 0.963 59.080 58.200 -0.139 0.000 0.965 53 S CB -0.298 62.855 63.200 -0.078 0.000 0.785 53 S HN 0.346 nan 8.310 nan 0.000 0.495 54 L N 1.675 122.859 121.223 -0.064 0.000 2.042 54 L HA -0.087 4.251 4.340 -0.003 0.000 0.210 54 L C 2.011 178.851 176.870 -0.050 0.000 1.076 54 L CA 1.878 56.694 54.840 -0.041 0.000 0.749 54 L CB -0.346 41.699 42.059 -0.023 0.000 0.893 54 L HN 0.047 nan 8.230 nan 0.000 0.432 55 K N -0.629 119.731 120.400 -0.066 0.000 2.056 55 K HA 0.022 4.340 4.320 -0.003 0.000 0.205 55 K C 2.028 178.576 176.600 -0.086 0.000 1.035 55 K CA 1.502 57.751 56.287 -0.064 0.000 0.955 55 K CB -0.483 31.982 32.500 -0.058 0.000 0.769 55 K HN 0.387 nan 8.250 nan 0.000 0.447 56 V N -0.072 119.756 119.914 -0.143 0.000 2.828 56 V HA -0.124 3.994 4.120 -0.003 0.000 0.260 56 V C 0.155 176.117 176.094 -0.220 0.000 1.101 56 V CA 1.548 63.730 62.300 -0.195 0.000 1.123 56 V CB -1.059 30.561 31.823 -0.339 0.000 0.704 56 V HN 0.528 nan 8.190 nan 0.000 0.493 57 N N 1.298 119.883 118.700 -0.191 0.000 2.816 57 N HA -0.180 4.558 4.740 -0.003 0.000 0.247 57 N C -0.179 175.333 175.510 0.003 0.000 1.100 57 N CA 1.221 54.223 53.050 -0.080 0.000 0.687 57 N CB -1.717 36.773 38.487 0.005 0.000 1.003 57 N HN 1.168 nan 8.380 nan 0.000 0.554 58 H N -4.452 114.626 119.070 0.014 0.000 3.081 58 H HA 0.323 4.878 4.556 -0.001 0.000 0.322 58 H C 0.246 175.575 175.328 0.001 0.000 1.266 58 H CA -0.182 55.878 56.048 0.020 0.000 1.279 58 H CB 0.376 30.151 29.762 0.022 0.000 1.954 58 H HN 0.050 nan 8.280 nan 0.000 0.530 59 T N -1.238 113.433 114.554 0.194 0.000 3.022 59 T HA 0.072 4.420 4.350 -0.003 0.000 0.250 59 T C 0.829 175.583 174.700 0.089 0.000 1.060 59 T CA 0.205 62.368 62.100 0.106 0.000 1.013 59 T CB -0.079 68.841 68.868 0.087 0.000 0.982 59 T HN 0.639 nan 8.240 nan 0.000 0.508 60 K N 1.517 121.970 120.400 0.089 0.000 3.150 60 K HA -0.156 4.162 4.320 -0.003 0.000 0.267 60 K C -0.440 176.074 176.600 -0.143 0.000 1.028 60 K CA 0.757 56.889 56.287 -0.260 0.000 0.753 60 K CB -1.958 30.378 32.500 -0.273 0.000 1.288 60 K HN 0.838 nan 8.250 nan 0.000 0.473 61 S N -0.509 115.271 115.700 0.134 0.000 2.536 61 S HA 0.752 5.221 4.470 -0.003 0.000 0.271 61 S C -0.639 174.119 174.600 0.263 0.000 1.134 61 S CA -0.739 57.579 58.200 0.195 0.000 0.897 61 S CB 1.734 64.994 63.200 0.100 0.000 1.094 61 S HN 0.677 nan 8.310 nan 0.000 0.473 62 I N 0.303 121.025 120.570 0.253 0.000 2.569 62 I HA 0.944 5.113 4.170 -0.003 0.000 0.296 62 I C -0.075 176.093 176.117 0.085 0.000 1.028 62 I CA -0.455 60.944 61.300 0.165 0.000 1.082 62 I CB 1.739 39.833 38.000 0.156 0.000 1.264 62 I HN 0.892 nan 8.210 nan 0.000 0.429 63 G N 6.167 114.987 108.800 0.034 0.000 2.417 63 G HA2 0.565 4.523 3.960 -0.003 0.000 0.320 63 G HA3 0.565 4.523 3.960 -0.003 0.000 0.320 63 G C -1.491 173.374 174.900 -0.060 0.000 1.204 63 G CA -0.596 44.497 45.100 -0.012 0.000 0.923 63 G HN 0.666 nan 8.290 nan 0.000 0.466 64 L N 3.569 124.735 121.223 -0.096 0.000 2.268 64 L HA 0.488 4.826 4.340 -0.003 0.000 0.289 64 L C -0.369 176.367 176.870 -0.223 0.000 1.064 64 L CA -1.264 53.489 54.840 -0.146 0.000 0.824 64 L CB 1.013 42.982 42.059 -0.150 0.000 1.202 64 L HN 0.363 nan 8.230 nan 0.000 0.433 65 L N 6.012 127.106 121.223 -0.215 0.000 2.353 65 L HA 0.693 5.031 4.340 -0.003 0.000 0.269 65 L C 0.211 176.908 176.870 -0.288 0.000 1.085 65 L CA 0.114 54.794 54.840 -0.267 0.000 0.938 65 L CB 0.288 42.234 42.059 -0.190 0.000 1.312 65 L HN 0.732 nan 8.230 nan 0.000 0.429 66 A N 2.829 125.426 122.820 -0.371 0.000 2.274 66 A HA 0.642 4.961 4.320 -0.003 0.000 0.297 66 A C 0.987 178.268 177.584 -0.505 0.000 1.191 66 A CA 0.198 51.970 52.037 -0.442 0.000 0.889 66 A CB 0.450 19.154 19.000 -0.493 0.000 1.294 66 A HN 0.628 nan 8.150 nan 0.000 0.506 67 T N -0.096 114.054 114.554 -0.673 0.000 2.925 67 T HA 0.264 4.612 4.350 -0.003 0.000 0.245 67 T C 0.769 174.882 174.700 -0.979 0.000 1.025 67 T CA 1.267 62.959 62.100 -0.679 0.000 1.149 67 T CB -0.224 68.269 68.868 -0.625 0.000 0.866 67 T HN 1.265 nan 8.240 nan 0.000 0.437 68 S N -0.072 115.013 115.700 -1.027 0.000 2.636 68 S HA 0.506 4.974 4.470 -0.003 0.000 0.268 68 S C 0.113 174.398 174.600 -0.525 0.000 1.159 68 S CA 0.037 57.620 58.200 -1.029 0.000 0.815 68 S CB 1.475 63.895 63.200 -1.301 0.000 1.130 68 S HN 0.228 nan 8.310 nan 0.000 0.471 69 S N -0.907 114.639 115.700 -0.256 0.000 2.687 69 S HA 0.281 4.750 4.470 -0.003 0.000 0.247 69 S C 1.043 175.667 174.600 0.040 0.000 1.050 69 S CA 0.075 58.218 58.200 -0.095 0.000 1.063 69 S CB 0.047 63.177 63.200 -0.116 0.000 1.039 69 S HN 0.647 nan 8.310 nan 0.000 0.580 70 E N 2.509 122.758 120.200 0.083 0.000 2.046 70 E HA 0.147 4.496 4.350 -0.003 0.000 0.190 70 E C 0.979 177.645 176.600 0.111 0.000 0.982 70 E CA 0.747 57.212 56.400 0.109 0.000 0.800 70 E CB -0.270 29.516 29.700 0.144 0.000 0.756 70 E HN 0.671 nan 8.360 nan 0.000 0.449 71 A N 1.149 124.055 122.820 0.144 0.000 2.573 71 A HA 0.125 4.443 4.320 -0.003 0.000 0.250 71 A C 1.450 179.044 177.584 0.017 0.000 1.049 71 A CA 0.772 52.845 52.037 0.059 0.000 0.767 71 A CB 0.022 18.996 19.000 -0.043 0.000 0.965 71 A HN 0.355 nan 8.150 nan 0.000 0.514 72 A N 3.599 126.429 122.820 0.016 0.000 1.906 72 A HA -0.272 4.047 4.320 -0.003 0.000 0.222 72 A C 1.939 179.518 177.584 -0.007 0.000 1.282 72 A CA 2.500 54.551 52.037 0.024 0.000 0.675 72 A CB -1.321 17.713 19.000 0.057 0.000 0.838 72 A HN 1.440 nan 8.150 nan 0.000 0.469 73 Y N -0.441 119.727 120.300 -0.220 0.000 1.979 73 Y HA -0.295 4.254 4.550 -0.002 0.000 0.262 73 Y C 2.131 177.940 175.900 -0.151 0.000 1.142 73 Y CA 2.192 60.119 58.100 -0.288 0.000 1.096 73 Y CB -1.034 37.090 38.460 -0.560 0.000 0.958 73 Y HN 0.292 nan 8.280 nan 0.000 0.484 74 F N 0.165 119.978 119.950 -0.227 0.000 2.115 74 F HA -0.276 4.249 4.527 -0.002 0.000 0.300 74 F C 2.713 178.373 175.800 -0.233 0.000 1.092 74 F CA 1.277 59.101 58.000 -0.292 0.000 1.245 74 F CB -1.729 37.167 39.000 -0.173 0.000 0.995 74 F HN 0.234 nan 8.300 nan 0.000 0.481 75 A N -0.094 122.776 122.820 0.083 0.000 1.972 75 A HA -0.183 4.136 4.320 -0.003 0.000 0.219 75 A C 2.125 179.685 177.584 -0.041 0.000 1.169 75 A CA 1.626 53.670 52.037 0.012 0.000 0.635 75 A CB -0.665 18.350 19.000 0.025 0.000 0.810 75 A HN 0.520 nan 8.150 nan 0.000 0.446 76 E N -0.153 120.005 120.200 -0.069 0.000 2.072 76 E HA -0.111 4.237 4.350 -0.003 0.000 0.190 76 E C 1.864 178.397 176.600 -0.112 0.000 0.982 76 E CA 1.046 57.399 56.400 -0.079 0.000 0.803 76 E CB -0.384 29.275 29.700 -0.069 0.000 0.755 76 E HN 0.652 nan 8.360 nan 0.000 0.453 77 I N 1.415 121.879 120.570 -0.176 0.000 2.151 77 I HA -0.308 3.861 4.170 -0.003 0.000 0.243 77 I C 2.497 178.536 176.117 -0.130 0.000 1.080 77 I CA 1.261 62.456 61.300 -0.176 0.000 1.339 77 I CB -0.211 37.649 38.000 -0.234 0.000 1.039 77 I HN 0.080 nan 8.210 nan 0.000 0.409 78 I N 0.263 120.762 120.570 -0.118 0.000 2.163 78 I HA -0.322 3.846 4.170 -0.003 0.000 0.243 78 I C 2.530 178.588 176.117 -0.098 0.000 1.085 78 I CA 1.489 62.722 61.300 -0.111 0.000 1.347 78 I CB -0.387 37.548 38.000 -0.108 0.000 1.044 78 I HN 0.239 nan 8.210 nan 0.000 0.408 79 E N 0.562 120.713 120.200 -0.082 0.000 2.171 79 E HA -0.283 4.066 4.350 -0.003 0.000 0.197 79 E C 2.186 178.734 176.600 -0.085 0.000 0.997 79 E CA 1.253 57.608 56.400 -0.076 0.000 0.810 79 E CB -0.021 29.644 29.700 -0.059 0.000 0.738 79 E HN 0.555 nan 8.360 nan 0.000 0.467 80 A N 0.288 123.054 122.820 -0.090 0.000 1.840 80 A HA -0.125 4.194 4.320 -0.003 0.000 0.214 80 A C 2.410 179.917 177.584 -0.128 0.000 1.198 80 A CA 1.147 53.129 52.037 -0.092 0.000 0.608 80 A CB -0.778 18.173 19.000 -0.081 0.000 0.839 80 A HN 0.152 nan 8.150 nan 0.000 0.443 81 V N 1.256 121.088 119.914 -0.137 0.000 2.278 81 V HA -0.372 3.746 4.120 -0.003 0.000 0.251 81 V C 2.712 178.659 176.094 -0.246 0.000 1.062 81 V CA 2.849 65.036 62.300 -0.187 0.000 1.038 81 V CB -1.081 30.663 31.823 -0.133 0.000 0.646 81 V HN 0.932 nan 8.190 nan 0.000 0.447 82 E N 0.838 120.944 120.200 -0.157 0.000 2.097 82 E HA -0.283 4.066 4.350 -0.003 0.000 0.196 82 E C 2.039 178.566 176.600 -0.120 0.000 1.000 82 E CA 1.965 58.290 56.400 -0.125 0.000 0.804 82 E CB -0.487 29.165 29.700 -0.080 0.000 0.740 82 E HN 0.536 nan 8.360 nan 0.000 0.454 83 K N 0.288 120.618 120.400 -0.117 0.000 2.074 83 K HA -0.148 4.170 4.320 -0.003 0.000 0.209 83 K C 2.096 178.647 176.600 -0.081 0.000 1.048 83 K CA 1.560 57.810 56.287 -0.062 0.000 0.926 83 K CB -0.367 32.098 32.500 -0.059 0.000 0.713 83 K HN 0.347 nan 8.250 nan 0.000 0.444 84 N N 0.628 119.161 118.700 -0.279 0.000 2.188 84 N HA -0.117 4.621 4.740 -0.003 0.000 0.184 84 N C 2.023 177.080 175.510 -0.755 0.000 1.018 84 N CA 1.069 53.815 53.050 -0.507 0.000 0.858 84 N CB -0.144 37.909 38.487 -0.724 0.000 0.989 84 N HN 0.213 nan 8.380 nan 0.000 0.426 85 C N 0.583 119.428 119.300 -0.757 0.000 2.432 85 C HA -0.109 4.349 4.460 -0.003 0.000 0.277 85 C C 2.512 177.525 174.990 0.038 0.000 1.249 85 C CA 0.146 58.977 59.018 -0.313 0.000 1.725 85 C CB -1.478 26.234 27.740 -0.046 0.000 2.028 85 C HN 0.394 nan 8.230 nan 0.000 0.477 86 F N 2.757 122.651 119.950 -0.094 0.000 2.120 86 F HA -0.273 4.253 4.527 -0.002 0.000 0.300 86 F C 2.515 178.319 175.800 0.007 0.000 1.095 86 F CA 2.436 60.421 58.000 -0.026 0.000 1.249 86 F CB -0.508 38.465 39.000 -0.045 0.000 0.995 86 F HN 0.381 nan 8.300 nan 0.000 0.480 87 Q N 0.049 119.837 119.800 -0.020 0.000 2.245 87 Q HA -0.062 4.276 4.340 -0.003 0.000 0.201 87 Q C 0.917 176.882 176.000 -0.058 0.000 0.955 87 Q CA 1.346 57.093 55.803 -0.092 0.000 0.870 87 Q CB -0.619 28.144 28.738 0.043 0.000 0.945 87 Q HN 0.141 nan 8.270 nan 0.000 0.461 88 K N 0.415 120.865 120.400 0.085 0.000 2.684 88 K HA 0.316 4.635 4.320 -0.003 0.000 0.215 88 K C 0.706 177.472 176.600 0.275 0.000 1.073 88 K CA 0.355 56.776 56.287 0.223 0.000 1.197 88 K CB 0.297 33.050 32.500 0.422 0.000 0.955 88 K HN 0.463 nan 8.250 nan 0.000 0.473 89 G N 0.891 109.706 108.800 0.025 0.000 2.228 89 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.270 89 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.270 89 G C 0.078 174.930 174.900 -0.080 0.000 0.976 89 G CA 0.496 45.548 45.100 -0.079 0.000 0.636 89 G HN 0.337 nan 8.290 nan 0.000 0.542 90 Y N 0.556 120.897 120.300 0.067 0.000 2.357 90 Y HA 0.530 5.078 4.550 -0.002 0.000 0.340 90 Y C 1.286 177.234 175.900 0.079 0.000 1.260 90 Y CA 0.470 58.634 58.100 0.105 0.000 1.425 90 Y CB 0.736 39.334 38.460 0.231 0.000 1.326 90 Y HN 0.016 nan 8.280 nan 0.000 0.580 91 T N 4.077 118.737 114.554 0.176 0.000 2.824 91 T HA 0.388 4.737 4.350 -0.003 0.000 0.280 91 T C -0.958 173.824 174.700 0.137 0.000 0.995 91 T CA -0.742 61.432 62.100 0.124 0.000 1.009 91 T CB 0.214 69.124 68.868 0.069 0.000 0.955 91 T HN 0.417 nan 8.240 nan 0.000 0.452 92 L N 6.346 127.625 121.223 0.094 0.000 2.289 92 L HA 0.590 4.928 4.340 -0.003 0.000 0.285 92 L C -0.911 175.979 176.870 0.034 0.000 1.049 92 L CA -0.631 54.246 54.840 0.062 0.000 0.804 92 L CB 0.921 42.993 42.059 0.023 0.000 1.195 92 L HN 0.682 nan 8.230 nan 0.000 0.428 93 I N 6.001 126.584 120.570 0.022 0.000 2.382 93 I HA 0.189 4.357 4.170 -0.003 0.000 0.286 93 I C -0.535 175.555 176.117 -0.045 0.000 1.002 93 I CA -0.720 60.585 61.300 0.008 0.000 1.135 93 I CB 1.965 39.982 38.000 0.029 0.000 1.288 93 I HN 0.410 nan 8.210 nan 0.000 0.448 94 L N 7.096 128.281 121.223 -0.064 0.000 2.276 94 L HA 0.759 5.098 4.340 -0.003 0.000 0.286 94 L C 0.040 176.767 176.870 -0.238 0.000 1.061 94 L CA 0.188 54.946 54.840 -0.136 0.000 0.807 94 L CB 1.158 43.156 42.059 -0.102 0.000 1.177 94 L HN 0.587 nan 8.230 nan 0.000 0.429 95 G N 3.859 112.401 108.800 -0.430 0.000 2.683 95 G HA2 0.429 4.388 3.960 -0.003 0.000 0.299 95 G HA3 0.429 4.388 3.960 -0.003 0.000 0.299 95 G C -1.280 173.123 174.900 -0.829 0.000 1.432 95 G CA -0.745 43.794 45.100 -0.935 0.000 0.978 95 G HN 0.737 nan 8.290 nan 0.000 0.513 96 N N 1.229 119.594 118.700 -0.559 0.000 2.425 96 N HA 0.467 5.205 4.740 -0.003 0.000 0.268 96 N C 0.805 176.237 175.510 -0.131 0.000 0.991 96 N CA -0.441 52.351 53.050 -0.431 0.000 0.931 96 N CB 2.300 40.482 38.487 -0.509 0.000 1.130 96 N HN 0.504 nan 8.380 nan 0.000 0.493 97 A N 2.070 124.792 122.820 -0.163 0.000 2.267 97 A HA 0.089 4.407 4.320 -0.003 0.000 0.213 97 A C -0.060 177.652 177.584 0.214 0.000 1.192 97 A CA -0.470 51.636 52.037 0.115 0.000 0.851 97 A CB -0.637 18.380 19.000 0.028 0.000 0.881 97 A HN 0.987 nan 8.150 nan 0.000 0.494 98 W N -0.417 120.869 121.300 -0.024 0.000 6.554 98 W HA -0.292 4.366 4.660 -0.003 0.000 0.398 98 W C 0.594 177.111 176.519 -0.004 0.000 1.492 98 W CA 0.849 58.190 57.345 -0.007 0.000 1.078 98 W CB -2.367 27.106 29.460 0.021 0.000 2.653 98 W HN 0.686 nan 8.180 nan 0.000 1.591 99 N N -1.131 117.624 118.700 0.093 0.000 2.714 99 N HA -0.293 4.445 4.740 -0.003 0.000 0.250 99 N C -0.420 175.147 175.510 0.094 0.000 1.117 99 N CA 1.230 54.320 53.050 0.067 0.000 0.719 99 N CB -0.769 37.778 38.487 0.100 0.000 1.081 99 N HN 0.531 nan 8.380 nan 0.000 0.557 100 N N -0.007 118.765 118.700 0.121 0.000 2.424 100 N HA 0.274 5.012 4.740 -0.003 0.000 0.271 100 N C 0.760 176.313 175.510 0.072 0.000 0.985 100 N CA -0.768 52.342 53.050 0.100 0.000 0.921 100 N CB 0.794 39.355 38.487 0.123 0.000 1.149 100 N HN 0.002 nan 8.380 nan 0.000 0.492 101 L N 3.076 124.331 121.223 0.053 0.000 2.013 101 L HA -0.190 4.148 4.340 -0.003 0.000 0.212 101 L C 1.798 178.700 176.870 0.053 0.000 1.073 101 L CA 1.902 56.770 54.840 0.048 0.000 0.753 101 L CB -0.675 41.411 42.059 0.046 0.000 0.890 101 L HN 0.692 nan 8.230 nan 0.000 0.432 102 E N -0.424 119.806 120.200 0.049 0.000 2.038 102 E HA -0.305 4.044 4.350 -0.003 0.000 0.195 102 E C 2.238 178.865 176.600 0.045 0.000 1.000 102 E CA 1.528 57.952 56.400 0.040 0.000 0.803 102 E CB -0.315 29.402 29.700 0.029 0.000 0.750 102 E HN 0.362 nan 8.360 nan 0.000 0.448 103 K N 1.120 121.560 120.400 0.066 0.000 2.152 103 K HA -0.179 4.139 4.320 -0.003 0.000 0.206 103 K C 2.323 179.008 176.600 0.141 0.000 1.048 103 K CA 1.611 57.958 56.287 0.100 0.000 0.933 103 K CB -0.003 32.601 32.500 0.174 0.000 0.721 103 K HN 0.246 nan 8.250 nan 0.000 0.447 104 Q N 0.033 119.896 119.800 0.105 0.000 2.062 104 Q HA -0.206 4.133 4.340 -0.003 0.000 0.196 104 Q C 2.086 178.126 176.000 0.065 0.000 0.967 104 Q CA 1.395 57.252 55.803 0.090 0.000 0.832 104 Q CB -0.568 28.193 28.738 0.038 0.000 0.899 104 Q HN 0.339 nan 8.270 nan 0.000 0.442 105 R N 1.307 121.839 120.500 0.053 0.000 2.139 105 R HA -0.124 4.214 4.340 -0.003 0.000 0.243 105 R C 2.130 178.453 176.300 0.039 0.000 1.145 105 R CA 1.511 57.642 56.100 0.051 0.000 0.976 105 R CB -0.527 29.812 30.300 0.065 0.000 0.866 105 R HN 0.287 nan 8.270 nan 0.000 0.449 106 A N 0.531 123.367 122.820 0.025 0.000 1.841 106 A HA -0.116 4.203 4.320 -0.003 0.000 0.214 106 A C 1.923 179.503 177.584 -0.008 0.000 1.195 106 A CA 1.071 53.097 52.037 -0.018 0.000 0.611 106 A CB -0.928 18.016 19.000 -0.094 0.000 0.835 106 A HN 0.454 nan 8.150 nan 0.000 0.443 107 Y N -0.678 119.609 120.300 -0.023 0.000 2.256 107 Y HA -0.161 4.387 4.550 -0.003 0.000 0.288 107 Y C 2.225 178.078 175.900 -0.078 0.000 1.155 107 Y CA 1.172 59.249 58.100 -0.038 0.000 1.203 107 Y CB -0.393 38.041 38.460 -0.043 0.000 0.980 107 Y HN 0.246 nan 8.280 nan 0.000 0.530 108 L N -0.412 120.836 121.223 0.043 0.000 1.989 108 L HA -0.241 4.098 4.340 -0.003 0.000 0.211 108 L C 2.750 179.522 176.870 -0.164 0.000 1.071 108 L CA 2.320 57.056 54.840 -0.173 0.000 0.749 108 L CB -1.492 40.376 42.059 -0.318 0.000 0.890 108 L HN 0.332 nan 8.230 nan 0.000 0.431 109 S N -1.157 114.519 115.700 -0.040 0.000 2.368 109 S HA -0.233 4.236 4.470 -0.003 0.000 0.225 109 S C 2.017 176.661 174.600 0.074 0.000 1.030 109 S CA 1.475 59.727 58.200 0.085 0.000 0.999 109 S CB -0.352 62.916 63.200 0.115 0.000 0.844 109 S HN 0.439 nan 8.310 nan 0.000 0.459 110 M N 0.024 119.654 119.600 0.049 0.000 2.213 110 M HA -0.066 4.413 4.480 -0.003 0.000 0.263 110 M C 2.469 178.811 176.300 0.070 0.000 1.062 110 M CA 1.496 56.828 55.300 0.052 0.000 1.105 110 M CB -0.709 31.915 32.600 0.041 0.000 1.385 110 M HN 0.419 nan 8.290 nan 0.000 0.417 111 M N 0.080 119.720 119.600 0.066 0.000 2.099 111 M HA -0.117 4.361 4.480 -0.003 0.000 0.262 111 M C 2.493 178.826 176.300 0.056 0.000 1.067 111 M CA 1.767 57.098 55.300 0.051 0.000 1.124 111 M CB -0.371 32.237 32.600 0.013 0.000 1.353 111 M HN 0.354 nan 8.290 nan 0.000 0.410 112 A N -0.093 122.770 122.820 0.072 0.000 1.883 112 A HA -0.243 4.075 4.320 -0.003 0.000 0.217 112 A C 1.944 179.607 177.584 0.132 0.000 1.186 112 A CA 1.741 53.861 52.037 0.139 0.000 0.624 112 A CB -0.830 18.351 19.000 0.301 0.000 0.822 112 A HN 0.574 nan 8.150 nan 0.000 0.444 113 Q N -0.416 119.454 119.800 0.117 0.000 2.096 113 Q HA -0.163 4.175 4.340 -0.003 0.000 0.204 113 Q C 1.734 177.778 176.000 0.074 0.000 0.982 113 Q CA 1.585 57.442 55.803 0.090 0.000 0.850 113 Q CB -0.203 28.580 28.738 0.075 0.000 0.901 113 Q HN 0.543 nan 8.270 nan 0.000 0.422 114 K N 0.272 120.713 120.400 0.069 0.000 2.555 114 K HA -0.002 4.316 4.320 -0.003 0.000 0.193 114 K C -0.197 176.443 176.600 0.066 0.000 1.032 114 K CA 0.122 56.446 56.287 0.060 0.000 1.004 114 K CB 0.324 32.859 32.500 0.058 0.000 0.804 114 K HN 0.059 nan 8.250 nan 0.000 0.496 115 R N 0.111 120.659 120.500 0.079 0.000 3.209 115 R HA -0.112 4.226 4.340 -0.003 0.000 0.252 115 R C -0.284 176.067 176.300 0.085 0.000 0.958 115 R CA 0.445 56.597 56.100 0.087 0.000 0.651 115 R CB -3.007 27.340 30.300 0.079 0.000 1.142 115 R HN 0.183 nan 8.270 nan 0.000 0.441 116 V N -1.679 118.280 119.914 0.076 0.000 2.843 116 V HA 0.120 4.239 4.120 -0.003 0.000 0.305 116 V C 1.615 177.762 176.094 0.090 0.000 1.065 116 V CA -0.155 62.194 62.300 0.082 0.000 1.116 116 V CB 1.026 32.883 31.823 0.057 0.000 0.968 116 V HN 0.139 nan 8.190 nan 0.000 0.487 117 D N 2.595 123.069 120.400 0.124 0.000 2.264 117 D HA 0.215 4.854 4.640 -0.003 0.000 0.208 117 D C 0.806 177.140 176.300 0.056 0.000 0.966 117 D CA 1.783 55.856 54.000 0.122 0.000 0.864 117 D CB 0.268 41.188 40.800 0.201 0.000 0.933 117 D HN 1.014 nan 8.370 nan 0.000 0.499 118 G N -0.625 108.193 108.800 0.030 0.000 2.576 118 G HA2 0.457 4.415 3.960 -0.003 0.000 0.290 118 G HA3 0.457 4.415 3.960 -0.003 0.000 0.290 118 G C -2.248 172.636 174.900 -0.027 0.000 1.442 118 G CA -0.663 44.421 45.100 -0.025 0.000 0.792 118 G HN 0.021 nan 8.290 nan 0.000 0.491 119 L N 0.467 121.659 121.223 -0.051 0.000 2.406 119 L HA 0.681 5.019 4.340 -0.003 0.000 0.272 119 L C -1.110 175.711 176.870 -0.082 0.000 0.980 119 L CA -0.953 53.851 54.840 -0.060 0.000 0.831 119 L CB 1.704 43.723 42.059 -0.066 0.000 1.253 119 L HN 0.408 nan 8.230 nan 0.000 0.406 120 L N 5.844 127.019 121.223 -0.081 0.000 2.265 120 L HA 0.490 4.828 4.340 -0.003 0.000 0.288 120 L C -0.424 176.367 176.870 -0.131 0.000 1.058 120 L CA -0.144 54.635 54.840 -0.102 0.000 0.809 120 L CB 1.517 43.530 42.059 -0.076 0.000 1.179 120 L HN 0.294 nan 8.230 nan 0.000 0.429 121 V N 5.942 125.763 119.914 -0.156 0.000 2.357 121 V HA 0.456 4.575 4.120 -0.003 0.000 0.284 121 V C 0.233 176.245 176.094 -0.138 0.000 1.018 121 V CA -0.377 61.836 62.300 -0.145 0.000 0.841 121 V CB 1.553 33.303 31.823 -0.121 0.000 0.991 121 V HN 0.736 nan 8.190 nan 0.000 0.437 122 M N 4.678 124.194 119.600 -0.139 0.000 2.126 122 M HA 0.281 4.759 4.480 -0.003 0.000 0.217 122 M C -0.113 176.088 176.300 -0.165 0.000 0.873 122 M CA -0.227 54.995 55.300 -0.130 0.000 0.707 122 M CB 0.695 33.161 32.600 -0.224 0.000 1.515 122 M HN 0.762 nan 8.290 nan 0.000 0.369 123 C N -0.043 119.217 119.300 -0.066 0.000 2.791 123 C HA 0.239 4.698 4.460 -0.003 0.000 0.270 123 C C 1.737 176.575 174.990 -0.254 0.000 1.257 123 C CA 0.369 59.215 59.018 -0.287 0.000 1.699 123 C CB -0.765 26.656 27.740 -0.531 0.000 1.904 123 C HN 1.064 nan 8.230 nan 0.000 0.603 124 S N 0.387 116.100 115.700 0.021 0.000 3.686 124 S HA -0.253 4.216 4.470 -0.003 0.000 0.247 124 S C -0.034 174.654 174.600 0.147 0.000 1.674 124 S CA 1.759 60.046 58.200 0.146 0.000 3.746 124 S CB -0.795 62.472 63.200 0.112 0.000 0.692 124 S HN 0.804 nan 8.310 nan 0.000 0.466 125 E N 0.391 120.554 120.200 -0.061 0.000 2.179 125 E HA 0.538 4.887 4.350 -0.003 0.000 0.275 125 E C -1.496 174.975 176.600 -0.215 0.000 0.945 125 E CA -0.260 56.150 56.400 0.017 0.000 0.792 125 E CB 1.044 30.773 29.700 0.049 0.000 1.125 125 E HN 0.436 nan 8.360 nan 0.000 0.397 126 Y N 2.572 122.967 120.300 0.159 0.000 2.863 126 Y HA 0.260 4.808 4.550 -0.003 0.000 0.348 126 Y C -2.083 173.881 175.900 0.107 0.000 1.028 126 Y CA -2.315 55.889 58.100 0.173 0.000 1.213 126 Y CB 0.427 39.058 38.460 0.286 0.000 1.120 126 Y HN 0.404 nan 8.280 nan 0.000 0.598 127 P HA 0.088 nan 4.420 nan 0.000 0.277 127 P C 0.916 178.300 177.300 0.141 0.000 1.271 127 P CA -0.281 62.894 63.100 0.125 0.000 0.795 127 P CB 1.436 33.186 31.700 0.084 0.000 1.101 128 E N 0.466 120.729 120.200 0.104 0.000 2.058 128 E HA -0.162 4.187 4.350 -0.003 0.000 0.194 128 E C -0.792 175.876 176.600 0.114 0.000 0.997 128 E CA 2.003 58.465 56.400 0.103 0.000 0.801 128 E CB -1.646 28.096 29.700 0.071 0.000 0.746 128 E HN 0.356 nan 8.360 nan 0.000 0.450 129 P HA -0.172 nan 4.420 nan 0.000 0.216 129 P C 1.631 179.000 177.300 0.114 0.000 1.150 129 P CA 1.030 64.184 63.100 0.089 0.000 0.843 129 P CB -0.112 31.629 31.700 0.070 0.000 0.787 130 L N -1.650 119.654 121.223 0.135 0.000 2.209 130 L HA -0.050 4.288 4.340 -0.003 0.000 0.207 130 L C 1.905 178.928 176.870 0.256 0.000 1.094 130 L CA 1.074 56.012 54.840 0.163 0.000 0.790 130 L CB -0.723 41.409 42.059 0.123 0.000 0.932 130 L HN -0.058 nan 8.230 nan 0.000 0.447 131 L N 0.598 121.998 121.223 0.296 0.000 2.079 131 L HA -0.141 4.198 4.340 -0.003 0.000 0.210 131 L C 2.872 179.925 176.870 0.305 0.000 1.081 131 L CA 1.897 56.967 54.840 0.384 0.000 0.752 131 L CB -1.381 40.874 42.059 0.327 0.000 0.896 131 L HN 0.251 nan 8.230 nan 0.000 0.433 132 A N -1.154 121.780 122.820 0.190 0.000 1.883 132 A HA -0.258 4.061 4.320 -0.003 0.000 0.217 132 A C 2.339 179.989 177.584 0.109 0.000 1.186 132 A CA 2.119 54.223 52.037 0.111 0.000 0.624 132 A CB -0.462 18.591 19.000 0.088 0.000 0.822 132 A HN 0.391 nan 8.150 nan 0.000 0.444 133 M N -0.815 118.878 119.600 0.154 0.000 2.132 133 M HA -0.058 4.420 4.480 -0.003 0.000 0.263 133 M C 2.153 178.620 176.300 0.278 0.000 1.065 133 M CA 1.148 56.571 55.300 0.204 0.000 1.122 133 M CB -0.409 32.297 32.600 0.177 0.000 1.365 133 M HN 0.390 nan 8.290 nan 0.000 0.411 134 L N -0.133 121.242 121.223 0.252 0.000 2.043 134 L HA -0.248 4.090 4.340 -0.003 0.000 0.212 134 L C 2.375 179.385 176.870 0.235 0.000 1.075 134 L CA 1.464 56.493 54.840 0.314 0.000 0.752 134 L CB -0.564 41.779 42.059 0.472 0.000 0.891 134 L HN 0.392 nan 8.230 nan 0.000 0.432 135 E N -0.086 120.067 120.200 -0.078 0.000 2.478 135 E HA -0.154 4.194 4.350 -0.003 0.000 0.198 135 E C 1.384 177.830 176.600 -0.256 0.000 1.046 135 E CA 0.271 56.285 56.400 -0.643 0.000 0.870 135 E CB 0.255 29.444 29.700 -0.853 0.000 0.818 135 E HN 0.525 nan 8.360 nan 0.000 0.527 136 E N -0.547 119.642 120.200 -0.019 0.000 2.481 136 E HA -0.100 4.249 4.350 -0.003 0.000 0.195 136 E C 0.186 176.650 176.600 -0.227 0.000 1.047 136 E CA 0.364 56.688 56.400 -0.127 0.000 0.867 136 E CB 0.246 29.836 29.700 -0.183 0.000 0.858 136 E HN 0.417 nan 8.360 nan 0.000 0.513 137 Y N 0.365 120.662 120.300 -0.005 0.000 2.584 137 Y HA 0.168 4.716 4.550 -0.003 0.000 0.254 137 Y C 1.659 177.513 175.900 -0.078 0.000 1.177 137 Y CA -0.486 57.574 58.100 -0.067 0.000 1.216 137 Y CB 0.136 38.527 38.460 -0.114 0.000 1.172 137 Y HN -0.016 nan 8.280 nan 0.000 0.529 138 R N -0.263 120.301 120.500 0.105 0.000 2.204 138 R HA -0.291 4.047 4.340 -0.003 0.000 0.253 138 R C 1.286 177.681 176.300 0.160 0.000 1.172 138 R CA 2.325 58.509 56.100 0.141 0.000 0.994 138 R CB -1.280 29.052 30.300 0.053 0.000 0.874 138 R HN 0.609 nan 8.270 nan 0.000 0.462 139 H N 0.305 119.412 119.070 0.063 0.000 2.495 139 H HA 0.088 4.642 4.556 -0.003 0.000 0.287 139 H C 0.742 176.118 175.328 0.080 0.000 1.033 139 H CA 0.175 56.257 56.048 0.056 0.000 1.307 139 H CB -0.086 29.692 29.762 0.026 0.000 1.401 139 H HN 0.308 nan 8.280 nan 0.000 0.555 140 I N 2.610 123.073 120.570 -0.178 0.000 2.371 140 I HA 0.280 4.449 4.170 -0.003 0.000 0.290 140 I C -2.590 173.522 176.117 -0.010 0.000 1.028 140 I CA -3.928 57.310 61.300 -0.104 0.000 1.345 140 I CB 0.818 38.706 38.000 -0.187 0.000 1.407 140 I HN -0.059 nan 8.210 nan 0.000 0.501 141 P HA 0.147 nan 4.420 nan 0.000 0.265 141 P C -0.902 176.383 177.300 -0.026 0.000 1.193 141 P CA -0.011 63.088 63.100 -0.001 0.000 0.765 141 P CB 0.582 32.268 31.700 -0.022 0.000 0.823 142 M N 2.373 121.955 119.600 -0.030 0.000 2.520 142 M HA 0.570 5.048 4.480 -0.003 0.000 0.280 142 M C -2.043 174.188 176.300 -0.115 0.000 1.232 142 M CA -1.194 54.066 55.300 -0.066 0.000 0.892 142 M CB 2.537 35.116 32.600 -0.035 0.000 1.728 142 M HN 0.105 nan 8.290 nan 0.000 0.475 143 V N 2.908 122.732 119.914 -0.150 0.000 2.588 143 V HA 0.754 4.872 4.120 -0.003 0.000 0.304 143 V C -1.484 174.437 176.094 -0.288 0.000 1.042 143 V CA -0.521 61.656 62.300 -0.205 0.000 0.877 143 V CB 1.955 33.678 31.823 -0.167 0.000 0.996 143 V HN 0.933 nan 8.190 nan 0.000 0.425 144 V N 8.591 128.232 119.914 -0.455 0.000 2.385 144 V HA 0.365 4.483 4.120 -0.003 0.000 0.269 144 V C 0.906 176.732 176.094 -0.446 0.000 1.043 144 V CA -0.113 61.810 62.300 -0.628 0.000 0.906 144 V CB 1.305 32.386 31.823 -1.236 0.000 0.995 144 V HN 1.009 nan 8.190 nan 0.000 0.467 145 M N 3.172 122.598 119.600 -0.290 0.000 2.563 145 M HA 0.364 4.843 4.480 -0.003 0.000 0.231 145 M C 0.004 176.240 176.300 -0.107 0.000 1.136 145 M CA 0.461 55.658 55.300 -0.172 0.000 1.026 145 M CB -0.438 32.088 32.600 -0.123 0.000 1.597 145 M HN 0.747 nan 8.290 nan 0.000 0.495 146 D N -1.240 119.071 120.400 -0.148 0.000 2.865 146 D HA 0.161 4.799 4.640 -0.003 0.000 0.347 146 D C -0.999 175.400 176.300 0.165 0.000 1.498 146 D CA -0.315 53.706 54.000 0.036 0.000 0.787 146 D CB -0.285 40.595 40.800 0.133 0.000 1.190 146 D HN 0.150 nan 8.370 nan 0.000 0.445 147 W N -0.038 121.221 121.300 -0.069 0.000 2.578 147 W HA 0.700 5.359 4.660 -0.002 0.000 0.364 147 W C 1.462 177.954 176.519 -0.046 0.000 1.144 147 W CA -0.836 56.449 57.345 -0.099 0.000 1.242 147 W CB 1.512 30.851 29.460 -0.201 0.000 1.382 147 W HN 0.005 nan 8.180 nan 0.000 0.625 148 G N -0.304 108.603 108.800 0.178 0.000 2.510 148 G HA2 -0.006 3.952 3.960 -0.003 0.000 0.212 148 G HA3 -0.006 3.952 3.960 -0.003 0.000 0.212 148 G C 0.260 175.194 174.900 0.057 0.000 1.151 148 G CA 0.281 45.441 45.100 0.102 0.000 0.817 148 G HN 0.399 nan 8.290 nan 0.000 0.534 149 E N -0.463 119.744 120.200 0.012 0.000 2.412 149 E HA 0.651 4.999 4.350 -0.003 0.000 0.255 149 E C -1.204 175.387 176.600 -0.015 0.000 0.933 149 E CA -1.063 55.319 56.400 -0.029 0.000 0.823 149 E CB 1.593 31.238 29.700 -0.091 0.000 1.352 149 E HN 0.009 nan 8.360 nan 0.000 0.406 150 A N 1.402 124.200 122.820 -0.037 0.000 2.621 150 A HA 0.254 4.572 4.320 -0.003 0.000 0.329 150 A C 0.430 177.878 177.584 -0.227 0.000 1.458 150 A CA -0.565 51.478 52.037 0.010 0.000 1.052 150 A CB 0.104 19.132 19.000 0.046 0.000 1.142 150 A HN 0.523 nan 8.150 nan 0.000 0.523 151 K N 1.072 121.025 120.400 -0.745 0.000 2.211 151 K HA 0.029 4.347 4.320 -0.003 0.000 0.204 151 K C 0.799 177.121 176.600 -0.463 0.000 1.047 151 K CA 1.702 57.420 56.287 -0.947 0.000 0.935 151 K CB -0.039 31.276 32.500 -1.976 0.000 0.728 151 K HN 0.818 nan 8.250 nan 0.000 0.452 152 A N -0.145 122.545 122.820 -0.217 0.000 2.569 152 A HA 0.319 4.638 4.320 -0.003 0.000 0.290 152 A C -0.638 176.891 177.584 -0.093 0.000 1.136 152 A CA -0.506 51.465 52.037 -0.110 0.000 0.710 152 A CB 0.949 19.735 19.000 -0.357 0.000 1.303 152 A HN 0.159 nan 8.150 nan 0.000 0.413 153 D N -0.548 119.854 120.400 0.004 0.000 2.367 153 D HA 0.009 4.648 4.640 -0.003 0.000 0.207 153 D C 0.525 176.891 176.300 0.110 0.000 1.034 153 D CA 0.681 54.721 54.000 0.067 0.000 0.861 153 D CB -0.164 40.714 40.800 0.129 0.000 0.943 153 D HN 0.494 nan 8.370 nan 0.000 0.515 154 F N 1.559 121.560 119.950 0.086 0.000 2.798 154 F HA 0.528 5.053 4.527 -0.003 0.000 0.291 154 F C -0.356 175.476 175.800 0.054 0.000 1.174 154 F CA -0.662 57.379 58.000 0.068 0.000 1.392 154 F CB -0.186 38.860 39.000 0.077 0.000 0.966 154 F HN -0.334 nan 8.300 nan 0.000 0.509 155 T N -2.145 112.290 114.554 -0.198 0.000 2.749 155 T HA 0.232 4.580 4.350 -0.003 0.000 0.310 155 T C -1.450 173.160 174.700 -0.150 0.000 1.496 155 T CA -1.030 60.954 62.100 -0.192 0.000 1.006 155 T CB 1.929 70.571 68.868 -0.377 0.000 1.457 155 T HN -0.116 nan 8.240 nan 0.000 0.497 156 D N 0.619 120.928 120.400 -0.151 0.000 2.312 156 D HA 0.693 5.332 4.640 -0.003 0.000 0.248 156 D C -0.438 175.760 176.300 -0.169 0.000 1.086 156 D CA -0.185 53.739 54.000 -0.126 0.000 0.948 156 D CB 1.449 42.185 40.800 -0.105 0.000 1.162 156 D HN 0.850 nan 8.370 nan 0.000 0.446 157 A N 0.727 123.482 122.820 -0.108 0.000 2.427 157 A HA 0.509 4.827 4.320 -0.003 0.000 0.298 157 A C -1.151 176.391 177.584 -0.070 0.000 1.036 157 A CA -0.757 51.215 52.037 -0.109 0.000 0.701 157 A CB 1.579 20.577 19.000 -0.003 0.000 1.250 157 A HN 0.323 nan 8.150 nan 0.000 0.412 158 V N 4.212 124.075 119.914 -0.086 0.000 2.435 158 V HA 0.762 4.880 4.120 -0.003 0.000 0.290 158 V C -0.791 175.286 176.094 -0.029 0.000 1.030 158 V CA -0.598 61.669 62.300 -0.055 0.000 0.881 158 V CB 0.992 32.780 31.823 -0.059 0.000 0.983 158 V HN 1.096 nan 8.190 nan 0.000 0.445 159 I N 4.176 124.735 120.570 -0.018 0.000 2.378 159 I HA 0.639 4.808 4.170 -0.003 0.000 0.291 159 I C 0.445 176.546 176.117 -0.026 0.000 0.992 159 I CA -0.322 60.979 61.300 0.002 0.000 1.154 159 I CB 1.740 39.752 38.000 0.018 0.000 1.315 159 I HN 0.610 nan 8.210 nan 0.000 0.448 160 D N 3.412 123.822 120.400 0.017 0.000 2.355 160 D HA -0.061 4.577 4.640 -0.003 0.000 0.218 160 D C 0.125 176.448 176.300 0.038 0.000 1.004 160 D CA 0.234 54.249 54.000 0.025 0.000 0.880 160 D CB -0.416 40.433 40.800 0.081 0.000 0.911 160 D HN 0.667 nan 8.370 nan 0.000 0.528 161 N N -0.194 118.535 118.700 0.049 0.000 2.740 161 N HA -0.202 4.537 4.740 -0.003 0.000 0.248 161 N C 0.835 176.482 175.510 0.229 0.000 1.062 161 N CA 0.712 53.834 53.050 0.119 0.000 0.704 161 N CB -1.190 37.339 38.487 0.070 0.000 0.968 161 N HN 0.470 nan 8.380 nan 0.000 0.547 162 A N -0.456 122.496 122.820 0.219 0.000 2.070 162 A HA -0.104 4.214 4.320 -0.003 0.000 0.220 162 A C 1.847 179.624 177.584 0.322 0.000 1.159 162 A CA 1.314 53.498 52.037 0.244 0.000 0.656 162 A CB -0.384 18.699 19.000 0.139 0.000 0.800 162 A HN 0.458 nan 8.150 nan 0.000 0.453 163 F N 1.480 121.526 119.950 0.159 0.000 2.187 163 F HA -0.080 4.445 4.527 -0.003 0.000 0.295 163 F C 2.155 178.077 175.800 0.203 0.000 1.091 163 F CA 1.692 59.794 58.000 0.170 0.000 1.308 163 F CB -0.234 38.832 39.000 0.110 0.000 1.030 163 F HN 0.456 nan 8.300 nan 0.000 0.487 164 E N -0.474 120.042 120.200 0.527 0.000 2.478 164 E HA 0.021 4.369 4.350 -0.003 0.000 0.198 164 E C 2.066 178.828 176.600 0.270 0.000 1.046 164 E CA 0.895 57.521 56.400 0.377 0.000 0.870 164 E CB -0.570 29.331 29.700 0.335 0.000 0.818 164 E HN 0.466 nan 8.360 nan 0.000 0.527 165 G N 1.033 110.009 108.800 0.294 0.000 2.447 165 G HA2 -0.053 3.905 3.960 -0.003 0.000 0.211 165 G HA3 -0.053 3.905 3.960 -0.003 0.000 0.211 165 G C 1.519 176.559 174.900 0.232 0.000 1.184 165 G CA 0.288 45.557 45.100 0.282 0.000 0.813 165 G HN 0.356 nan 8.290 nan 0.000 0.540 166 G N 0.228 109.211 108.800 0.305 0.000 2.529 166 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.219 166 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.219 166 G C 1.657 176.578 174.900 0.035 0.000 1.177 166 G CA 1.308 46.539 45.100 0.218 0.000 0.773 166 G HN 0.395 nan 8.290 nan 0.000 0.573 167 Y N 0.888 121.088 120.300 -0.167 0.000 2.181 167 Y HA -0.099 4.450 4.550 -0.003 0.000 0.288 167 Y C 3.026 178.855 175.900 -0.119 0.000 1.146 167 Y CA 1.981 59.968 58.100 -0.188 0.000 1.164 167 Y CB -0.139 38.215 38.460 -0.178 0.000 0.982 167 Y HN 0.164 nan 8.280 nan 0.000 0.515 168 M N -0.630 119.023 119.600 0.090 0.000 2.065 168 M HA -0.257 4.221 4.480 -0.003 0.000 0.259 168 M C 2.529 178.745 176.300 -0.141 0.000 1.069 168 M CA 1.769 57.064 55.300 -0.008 0.000 1.110 168 M CB -0.723 31.884 32.600 0.012 0.000 1.328 168 M HN 0.408 nan 8.290 nan 0.000 0.405 169 A N 0.771 123.456 122.820 -0.224 0.000 1.873 169 A HA -0.142 4.176 4.320 -0.003 0.000 0.218 169 A C 2.356 179.793 177.584 -0.245 0.000 1.193 169 A CA 2.268 54.098 52.037 -0.345 0.000 0.629 169 A CB -1.746 16.765 19.000 -0.815 0.000 0.826 169 A HN 0.570 nan 8.150 nan 0.000 0.447 170 G N -0.891 107.740 108.800 -0.282 0.000 2.459 170 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.217 170 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.217 170 G C 1.668 176.381 174.900 -0.311 0.000 1.183 170 G CA 0.902 45.780 45.100 -0.370 0.000 0.776 170 G HN 0.402 nan 8.290 nan 0.000 0.552 171 R N -0.618 119.651 120.500 -0.385 0.000 2.117 171 R HA -0.141 4.197 4.340 -0.003 0.000 0.243 171 R C 2.157 178.399 176.300 -0.097 0.000 1.143 171 R CA 1.337 57.255 56.100 -0.304 0.000 0.968 171 R CB -0.981 29.117 30.300 -0.338 0.000 0.863 171 R HN 0.568 nan 8.270 nan 0.000 0.444 172 Y N 1.380 121.580 120.300 -0.168 0.000 2.133 172 Y HA -0.140 4.409 4.550 -0.002 0.000 0.287 172 Y C 2.305 178.183 175.900 -0.038 0.000 1.134 172 Y CA 1.405 59.451 58.100 -0.089 0.000 1.133 172 Y CB -0.499 37.907 38.460 -0.090 0.000 0.987 172 Y HN -0.091 nan 8.280 nan 0.000 0.502 173 L N -0.434 120.826 121.223 0.063 0.000 2.013 173 L HA -0.300 4.039 4.340 -0.003 0.000 0.212 173 L C 2.493 179.383 176.870 0.033 0.000 1.073 173 L CA 1.825 56.691 54.840 0.045 0.000 0.753 173 L CB -0.803 41.281 42.059 0.042 0.000 0.890 173 L HN 0.293 nan 8.230 nan 0.000 0.432 174 I N -0.117 120.419 120.570 -0.055 0.000 2.163 174 I HA -0.305 3.864 4.170 -0.003 0.000 0.243 174 I C 2.301 178.370 176.117 -0.080 0.000 1.085 174 I CA 1.496 62.750 61.300 -0.078 0.000 1.347 174 I CB -0.081 37.832 38.000 -0.145 0.000 1.044 174 I HN 0.263 nan 8.210 nan 0.000 0.408 175 E N -0.109 120.022 120.200 -0.115 0.000 2.516 175 E HA -0.096 4.253 4.350 -0.003 0.000 0.199 175 E C 1.590 178.097 176.600 -0.155 0.000 1.069 175 E CA 0.167 56.495 56.400 -0.120 0.000 0.876 175 E CB 0.210 29.830 29.700 -0.132 0.000 0.843 175 E HN 0.256 nan 8.360 nan 0.000 0.530 176 R N -0.921 119.477 120.500 -0.169 0.000 2.362 176 R HA 0.115 4.453 4.340 -0.003 0.000 0.227 176 R C 0.918 177.116 176.300 -0.169 0.000 0.905 176 R CA 0.700 56.692 56.100 -0.179 0.000 1.067 176 R CB 1.270 31.447 30.300 -0.204 0.000 1.078 176 R HN 0.274 nan 8.270 nan 0.000 0.516 177 G N 0.524 109.258 108.800 -0.111 0.000 2.192 177 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.193 177 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.193 177 G C -0.056 174.827 174.900 -0.029 0.000 0.999 177 G CA -0.489 44.569 45.100 -0.069 0.000 0.659 177 G HN 0.338 nan 8.290 nan 0.000 0.503 178 H N 0.425 119.548 119.070 0.089 0.000 2.610 178 H HA 0.511 5.066 4.556 -0.003 0.000 0.336 178 H C 1.205 176.545 175.328 0.020 0.000 1.087 178 H CA 0.272 56.374 56.048 0.089 0.000 1.405 178 H CB 1.079 30.862 29.762 0.035 0.000 1.460 178 H HN 0.305 nan 8.280 nan 0.000 0.538 179 R N 1.381 121.984 120.500 0.171 0.000 2.612 179 R HA 0.077 4.415 4.340 -0.003 0.000 0.260 179 R C -0.275 176.108 176.300 0.138 0.000 0.943 179 R CA 0.052 56.153 56.100 0.002 0.000 1.036 179 R CB 1.002 31.090 30.300 -0.353 0.000 1.520 179 R HN 0.575 nan 8.270 nan 0.000 0.563 180 E N 1.683 122.025 120.200 0.238 0.000 2.267 180 E HA 0.336 4.684 4.350 -0.003 0.000 0.241 180 E C -1.017 175.635 176.600 0.087 0.000 0.950 180 E CA -0.147 56.430 56.400 0.295 0.000 0.776 180 E CB 1.142 31.052 29.700 0.349 0.000 1.207 180 E HN 0.076 nan 8.360 nan 0.000 0.436 181 I N 1.360 122.016 120.570 0.143 0.000 2.460 181 I HA 0.527 4.696 4.170 -0.003 0.000 0.298 181 I C 0.763 176.929 176.117 0.081 0.000 0.989 181 I CA -0.653 60.696 61.300 0.081 0.000 1.173 181 I CB 1.914 40.054 38.000 0.235 0.000 1.338 181 I HN 0.351 nan 8.210 nan 0.000 0.456 182 G N 3.543 112.291 108.800 -0.088 0.000 2.644 182 G HA2 0.736 4.694 3.960 -0.003 0.000 0.307 182 G HA3 0.736 4.694 3.960 -0.003 0.000 0.307 182 G C -1.573 173.291 174.900 -0.060 0.000 1.250 182 G CA -0.689 44.362 45.100 -0.082 0.000 0.996 182 G HN 0.518 nan 8.290 nan 0.000 0.489 183 V N -0.373 119.478 119.914 -0.105 0.000 2.924 183 V HA 0.606 4.724 4.120 -0.003 0.000 0.300 183 V C -1.470 174.474 176.094 -0.250 0.000 1.227 183 V CA -0.857 61.282 62.300 -0.268 0.000 0.954 183 V CB 1.721 33.307 31.823 -0.396 0.000 1.055 183 V HN 0.652 nan 8.190 nan 0.000 0.429 184 I N 8.701 129.060 120.570 -0.351 0.000 2.460 184 I HA 0.441 4.609 4.170 -0.003 0.000 0.277 184 I C -2.383 173.488 176.117 -0.409 0.000 1.057 184 I CA -1.763 59.358 61.300 -0.299 0.000 1.179 184 I CB 1.853 39.693 38.000 -0.267 0.000 1.329 184 I HN 0.509 nan 8.210 nan 0.000 0.478 185 P HA 0.289 nan 4.420 nan 0.000 0.278 185 P C 0.201 177.247 177.300 -0.424 0.000 1.266 185 P CA -0.123 62.746 63.100 -0.385 0.000 0.807 185 P CB 1.022 32.578 31.700 -0.241 0.000 1.094 186 G N -0.362 108.115 108.800 -0.539 0.000 2.532 186 G HA2 0.472 4.430 3.960 -0.003 0.000 0.291 186 G HA3 0.472 4.430 3.960 -0.003 0.000 0.291 186 G C -2.585 172.043 174.900 -0.452 0.000 1.349 186 G CA -1.900 42.684 45.100 -0.858 0.000 1.038 186 G HN 0.317 nan 8.290 nan 0.000 0.518 187 P HA 0.012 nan 4.420 nan 0.000 0.260 187 P C 0.866 178.147 177.300 -0.032 0.000 1.172 187 P CA 0.329 63.363 63.100 -0.110 0.000 0.760 187 P CB 0.340 32.038 31.700 -0.002 0.000 0.773 188 L N 2.377 123.590 121.223 -0.018 0.000 2.622 188 L HA -0.084 4.254 4.340 -0.003 0.000 0.233 188 L C 1.344 178.244 176.870 0.050 0.000 1.156 188 L CA 1.231 56.080 54.840 0.016 0.000 0.866 188 L CB -0.728 41.338 42.059 0.011 0.000 0.980 188 L HN 0.343 nan 8.230 nan 0.000 0.448 189 E N -0.359 119.880 120.200 0.064 0.000 2.479 189 E HA 0.080 4.429 4.350 -0.003 0.000 0.193 189 E C 0.337 177.017 176.600 0.134 0.000 1.049 189 E CA 0.049 56.503 56.400 0.089 0.000 0.870 189 E CB 0.338 30.088 29.700 0.083 0.000 0.944 189 E HN 0.247 nan 8.360 nan 0.000 0.492 190 R N -0.044 120.544 120.500 0.145 0.000 2.664 190 R HA 0.263 4.601 4.340 -0.003 0.000 0.286 190 R C 0.745 177.146 176.300 0.169 0.000 0.967 190 R CA -0.409 55.811 56.100 0.200 0.000 0.933 190 R CB 0.767 31.218 30.300 0.251 0.000 1.146 190 R HN -0.085 nan 8.270 nan 0.000 0.468 191 N N 0.056 118.867 118.700 0.185 0.000 2.058 191 N HA -0.170 4.569 4.740 -0.003 0.000 0.191 191 N C 1.150 176.727 175.510 0.110 0.000 1.037 191 N CA 2.393 55.530 53.050 0.146 0.000 0.848 191 N CB -0.016 38.571 38.487 0.166 0.000 1.021 191 N HN 0.697 nan 8.380 nan 0.000 0.422 192 T N -3.673 110.938 114.554 0.094 0.000 3.025 192 T HA 0.079 4.428 4.350 -0.003 0.000 0.270 192 T C 1.630 176.382 174.700 0.087 0.000 1.126 192 T CA 0.961 63.064 62.100 0.005 0.000 1.105 192 T CB -0.629 68.176 68.868 -0.105 0.000 0.884 192 T HN 0.257 nan 8.240 nan 0.000 0.522 193 G N 1.231 110.106 108.800 0.125 0.000 2.682 193 G HA2 0.388 4.347 3.960 -0.003 0.000 0.221 193 G HA3 0.388 4.347 3.960 -0.003 0.000 0.221 193 G C 1.841 176.747 174.900 0.011 0.000 1.386 193 G CA 0.305 45.415 45.100 0.017 0.000 0.909 193 G HN 0.518 nan 8.290 nan 0.000 0.558 194 A N 0.703 123.551 122.820 0.046 0.000 1.884 194 A HA 0.018 4.336 4.320 -0.003 0.000 0.219 194 A C 2.653 180.303 177.584 0.110 0.000 1.197 194 A CA 2.624 54.703 52.037 0.069 0.000 0.637 194 A CB -1.349 17.698 19.000 0.079 0.000 0.827 194 A HN 0.774 nan 8.150 nan 0.000 0.450 195 G N -1.139 107.737 108.800 0.128 0.000 2.422 195 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.218 195 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.218 195 G C 1.739 176.753 174.900 0.191 0.000 1.140 195 G CA 0.847 46.062 45.100 0.192 0.000 0.775 195 G HN 0.603 nan 8.290 nan 0.000 0.545 196 R N -0.809 119.768 120.500 0.128 0.000 2.090 196 R HA 0.095 4.433 4.340 -0.003 0.000 0.228 196 R C 2.362 178.817 176.300 0.258 0.000 1.110 196 R CA 0.615 56.825 56.100 0.183 0.000 0.973 196 R CB -0.485 29.853 30.300 0.064 0.000 0.869 196 R HN 0.314 nan 8.270 nan 0.000 0.440 197 L N 1.101 122.432 121.223 0.180 0.000 2.042 197 L HA -0.117 4.221 4.340 -0.003 0.000 0.210 197 L C 2.200 179.213 176.870 0.240 0.000 1.076 197 L CA 1.980 56.939 54.840 0.200 0.000 0.749 197 L CB -0.784 41.336 42.059 0.102 0.000 0.893 197 L HN 0.139 nan 8.230 nan 0.000 0.432 198 A N -0.961 121.961 122.820 0.169 0.000 1.969 198 A HA 0.017 4.335 4.320 -0.003 0.000 0.218 198 A C 2.325 179.855 177.584 -0.090 0.000 1.169 198 A CA 1.239 53.365 52.037 0.148 0.000 0.635 198 A CB -1.369 17.781 19.000 0.250 0.000 0.810 198 A HN 0.510 nan 8.150 nan 0.000 0.445 199 G N -1.328 107.260 108.800 -0.354 0.000 2.422 199 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.218 199 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.218 199 G C 1.417 176.179 174.900 -0.231 0.000 1.146 199 G CA 1.149 45.689 45.100 -0.932 0.000 0.769 199 G HN 0.472 nan 8.290 nan 0.000 0.547 200 F N 0.479 120.350 119.950 -0.131 0.000 2.163 200 F HA 0.176 4.701 4.527 -0.003 0.000 0.297 200 F C 2.497 178.274 175.800 -0.038 0.000 1.094 200 F CA 1.336 59.289 58.000 -0.079 0.000 1.290 200 F CB -0.010 39.058 39.000 0.114 0.000 1.017 200 F HN 0.116 nan 8.300 nan 0.000 0.483 201 M N 0.887 120.607 119.600 0.199 0.000 2.296 201 M HA -0.123 4.355 4.480 -0.003 0.000 0.265 201 M C 2.123 178.416 176.300 -0.012 0.000 1.064 201 M CA 1.573 56.926 55.300 0.090 0.000 1.109 201 M CB -0.487 32.226 32.600 0.188 0.000 1.396 201 M HN 0.215 nan 8.290 nan 0.000 0.430 202 K N -0.393 120.020 120.400 0.021 0.000 2.031 202 K HA 0.000 4.319 4.320 -0.003 0.000 0.205 202 K C 1.878 178.527 176.600 0.080 0.000 1.049 202 K CA 1.563 57.919 56.287 0.114 0.000 0.939 202 K CB -0.571 32.076 32.500 0.246 0.000 0.717 202 K HN 0.169 nan 8.250 nan 0.000 0.438 203 A N 1.295 124.089 122.820 -0.043 0.000 1.917 203 A HA -0.184 4.134 4.320 -0.003 0.000 0.219 203 A C 2.158 179.563 177.584 -0.297 0.000 1.182 203 A CA 1.963 53.780 52.037 -0.365 0.000 0.633 203 A CB -0.575 17.938 19.000 -0.812 0.000 0.819 203 A HN 0.373 nan 8.150 nan 0.000 0.448 204 M N 0.166 119.562 119.600 -0.340 0.000 2.065 204 M HA -0.151 4.328 4.480 -0.003 0.000 0.259 204 M C 2.026 178.251 176.300 -0.126 0.000 1.071 204 M CA 1.769 56.908 55.300 -0.268 0.000 1.109 204 M CB -1.751 30.694 32.600 -0.258 0.000 1.313 204 M HN 0.581 nan 8.290 nan 0.000 0.408 205 E N -0.172 119.989 120.200 -0.064 0.000 2.097 205 E HA -0.239 4.110 4.350 -0.003 0.000 0.196 205 E C 1.944 178.534 176.600 -0.017 0.000 1.000 205 E CA 1.234 57.623 56.400 -0.018 0.000 0.804 205 E CB -0.545 29.167 29.700 0.020 0.000 0.740 205 E HN 0.628 nan 8.360 nan 0.000 0.454 206 E N 0.379 120.574 120.200 -0.007 0.000 2.171 206 E HA -0.155 4.193 4.350 -0.003 0.000 0.197 206 E C 1.578 178.159 176.600 -0.032 0.000 0.997 206 E CA 1.087 57.493 56.400 0.010 0.000 0.810 206 E CB -0.010 29.723 29.700 0.054 0.000 0.738 206 E HN 0.241 nan 8.360 nan 0.000 0.467 207 A N -0.150 122.625 122.820 -0.075 0.000 2.387 207 A HA 0.178 4.497 4.320 -0.003 0.000 0.234 207 A C 0.771 178.301 177.584 -0.089 0.000 1.253 207 A CA -0.156 51.825 52.037 -0.094 0.000 0.894 207 A CB 0.025 18.941 19.000 -0.139 0.000 0.963 207 A HN 0.233 nan 8.150 nan 0.000 0.508 208 M N -0.934 118.627 119.600 -0.064 0.000 2.653 208 M HA -0.171 4.307 4.480 -0.003 0.000 0.203 208 M C -0.582 175.680 176.300 -0.064 0.000 0.502 208 M CA 0.780 56.047 55.300 -0.054 0.000 0.601 208 M CB -1.890 30.678 32.600 -0.052 0.000 2.228 208 M HN 0.383 nan 8.290 nan 0.000 0.711 209 I N 2.127 122.653 120.570 -0.073 0.000 2.428 209 I HA 0.352 4.520 4.170 -0.003 0.000 0.296 209 I C 0.620 176.724 176.117 -0.022 0.000 0.985 209 I CA -0.637 60.629 61.300 -0.057 0.000 1.260 209 I CB 1.534 39.487 38.000 -0.078 0.000 1.389 209 I HN 0.047 nan 8.210 nan 0.000 0.484 210 K N 6.113 126.519 120.400 0.011 0.000 2.345 210 K HA 0.390 4.708 4.320 -0.003 0.000 0.255 210 K C -0.905 175.738 176.600 0.071 0.000 0.934 210 K CA -0.723 55.581 56.287 0.027 0.000 0.801 210 K CB 2.118 34.621 32.500 0.006 0.000 1.137 210 K HN 0.352 nan 8.250 nan 0.000 0.424 211 V N 3.316 123.289 119.914 0.097 0.000 2.304 211 V HA 0.264 4.382 4.120 -0.003 0.000 0.269 211 V C -2.195 173.953 176.094 0.091 0.000 1.036 211 V CA -1.984 60.412 62.300 0.160 0.000 0.840 211 V CB 0.412 32.412 31.823 0.295 0.000 1.036 211 V HN 0.692 nan 8.190 nan 0.000 0.466 212 P HA -0.018 nan 4.420 nan 0.000 0.257 212 P C 0.701 177.974 177.300 -0.044 0.000 1.162 212 P CA 0.468 63.470 63.100 -0.163 0.000 0.762 212 P CB 0.539 31.896 31.700 -0.571 0.000 0.753 213 E N 1.926 122.110 120.200 -0.025 0.000 2.267 213 E HA -0.200 4.148 4.350 -0.003 0.000 0.197 213 E C 1.224 177.851 176.600 0.045 0.000 0.998 213 E CA 1.476 57.891 56.400 0.025 0.000 0.830 213 E CB -0.767 28.944 29.700 0.017 0.000 0.751 213 E HN 0.428 nan 8.360 nan 0.000 0.491 214 S N -1.034 114.665 115.700 -0.001 0.000 2.607 214 S HA -0.015 4.453 4.470 -0.003 0.000 0.224 214 S C 0.434 175.199 174.600 0.275 0.000 0.969 214 S CA -0.137 58.100 58.200 0.061 0.000 0.927 214 S CB -0.284 62.896 63.200 -0.033 0.000 0.772 214 S HN 0.395 nan 8.310 nan 0.000 0.533 215 W N 2.085 123.379 121.300 -0.011 0.000 3.005 215 W HA 0.529 5.187 4.660 -0.003 0.000 0.374 215 W C 0.185 176.687 176.519 -0.028 0.000 1.076 215 W CA -1.725 55.607 57.345 -0.023 0.000 1.794 215 W CB 0.081 29.530 29.460 -0.019 0.000 1.113 215 W HN 0.283 nan 8.180 nan 0.000 0.584 216 I N 0.567 121.242 120.570 0.174 0.000 2.410 216 I HA 0.618 4.787 4.170 -0.003 0.000 0.286 216 I C -1.367 174.760 176.117 0.017 0.000 1.009 216 I CA -0.718 60.621 61.300 0.066 0.000 1.111 216 I CB 1.437 39.479 38.000 0.071 0.000 1.262 216 I HN -0.322 nan 8.210 nan 0.000 0.443 217 V N 5.716 125.608 119.914 -0.037 0.000 2.482 217 V HA 0.327 4.445 4.120 -0.003 0.000 0.295 217 V C 0.057 176.094 176.094 -0.095 0.000 1.026 217 V CA -0.642 61.629 62.300 -0.048 0.000 0.856 217 V CB 1.330 33.129 31.823 -0.040 0.000 1.001 217 V HN 0.738 nan 8.190 nan 0.000 0.424 218 Q N 2.097 121.846 119.800 -0.085 0.000 2.386 218 Q HA 0.395 4.734 4.340 -0.003 0.000 0.282 218 Q C 0.435 176.351 176.000 -0.140 0.000 1.050 218 Q CA 0.967 56.698 55.803 -0.119 0.000 0.918 218 Q CB 1.454 30.141 28.738 -0.085 0.000 1.266 218 Q HN 1.054 nan 8.270 nan 0.000 0.423 219 G N 0.774 109.449 108.800 -0.209 0.000 3.042 219 G HA2 0.484 4.442 3.960 -0.003 0.000 0.278 219 G HA3 0.484 4.442 3.960 -0.003 0.000 0.278 219 G C -0.926 173.816 174.900 -0.263 0.000 1.371 219 G CA -0.473 44.495 45.100 -0.219 0.000 1.009 219 G HN 0.658 nan 8.290 nan 0.000 0.523 220 D N -2.716 117.554 120.400 -0.217 0.000 2.692 220 D HA 0.197 4.836 4.640 -0.003 0.000 0.290 220 D C 0.445 176.721 176.300 -0.041 0.000 1.455 220 D CA -0.726 53.184 54.000 -0.149 0.000 0.796 220 D CB -0.294 40.497 40.800 -0.015 0.000 1.131 220 D HN 0.242 nan 8.370 nan 0.000 0.467 221 F N -0.342 119.569 119.950 -0.064 0.000 2.666 221 F HA -0.242 4.284 4.527 -0.002 0.000 0.458 221 F C 0.391 176.160 175.800 -0.051 0.000 0.561 221 F CA 0.713 58.660 58.000 -0.089 0.000 1.129 221 F CB -1.207 37.715 39.000 -0.129 0.000 1.751 221 F HN 0.077 nan 8.300 nan 0.000 0.275 222 E N 2.132 122.405 120.200 0.122 0.000 2.216 222 E HA 0.218 4.567 4.350 -0.003 0.000 0.279 222 E C -1.504 175.130 176.600 0.057 0.000 0.997 222 E CA -1.441 55.014 56.400 0.093 0.000 0.817 222 E CB 1.038 30.793 29.700 0.092 0.000 1.096 222 E HN -0.093 nan 8.360 nan 0.000 0.393 223 P HA -0.250 nan 4.420 nan 0.000 0.218 223 P C 1.164 178.498 177.300 0.056 0.000 1.150 223 P CA 1.446 64.572 63.100 0.043 0.000 0.841 223 P CB 0.415 32.128 31.700 0.022 0.000 0.784 224 E N 0.501 120.723 120.200 0.037 0.000 2.150 224 E HA -0.144 4.205 4.350 -0.003 0.000 0.193 224 E C 2.051 178.696 176.600 0.076 0.000 0.985 224 E CA 1.652 58.076 56.400 0.041 0.000 0.814 224 E CB -0.542 29.158 29.700 -0.000 0.000 0.752 224 E HN 0.289 nan 8.360 nan 0.000 0.466 225 S N -0.670 115.053 115.700 0.039 0.000 2.399 225 S HA -0.062 4.406 4.470 -0.003 0.000 0.231 225 S C 2.164 176.765 174.600 0.002 0.000 1.022 225 S CA 0.832 59.039 58.200 0.011 0.000 0.983 225 S CB -0.705 62.477 63.200 -0.030 0.000 0.803 225 S HN 0.376 nan 8.310 nan 0.000 0.480 226 G N 0.147 108.953 108.800 0.009 0.000 2.402 226 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.216 226 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.216 226 G C 1.186 176.086 174.900 -0.001 0.000 1.162 226 G CA 0.737 45.825 45.100 -0.019 0.000 0.777 226 G HN 0.523 nan 8.290 nan 0.000 0.539 227 Y N 1.505 121.773 120.300 -0.052 0.000 2.030 227 Y HA -0.242 4.307 4.550 -0.003 0.000 0.274 227 Y C 3.152 179.026 175.900 -0.042 0.000 1.153 227 Y CA 2.387 60.459 58.100 -0.045 0.000 1.115 227 Y CB -0.176 38.262 38.460 -0.037 0.000 0.969 227 Y HN 0.078 nan 8.280 nan 0.000 0.488 228 R N 0.002 120.609 120.500 0.179 0.000 2.117 228 R HA -0.191 4.147 4.340 -0.003 0.000 0.243 228 R C 2.448 178.733 176.300 -0.026 0.000 1.143 228 R CA 1.485 57.635 56.100 0.084 0.000 0.968 228 R CB -0.861 29.487 30.300 0.080 0.000 0.863 228 R HN 0.509 nan 8.270 nan 0.000 0.444 229 A N -0.007 122.785 122.820 -0.048 0.000 1.854 229 A HA -0.138 4.181 4.320 -0.003 0.000 0.214 229 A C 1.985 179.503 177.584 -0.110 0.000 1.192 229 A CA 1.264 53.256 52.037 -0.075 0.000 0.611 229 A CB -0.461 18.483 19.000 -0.093 0.000 0.832 229 A HN 0.153 nan 8.150 nan 0.000 0.442 230 M N -0.047 119.466 119.600 -0.145 0.000 2.405 230 M HA -0.327 4.152 4.480 -0.003 0.000 0.256 230 M C 2.192 178.389 176.300 -0.172 0.000 1.067 230 M CA 2.505 57.699 55.300 -0.177 0.000 1.073 230 M CB -1.226 31.240 32.600 -0.222 0.000 1.273 230 M HN 0.661 nan 8.290 nan 0.000 0.443 231 Q N -0.788 118.889 119.800 -0.206 0.000 1.985 231 Q HA -0.279 4.059 4.340 -0.003 0.000 0.207 231 Q C 2.190 178.139 176.000 -0.085 0.000 0.996 231 Q CA 2.460 58.165 55.803 -0.164 0.000 0.851 231 Q CB -0.421 28.213 28.738 -0.173 0.000 0.921 231 Q HN 0.661 nan 8.270 nan 0.000 0.418 232 Q N -0.217 119.549 119.800 -0.056 0.000 2.152 232 Q HA -0.214 4.124 4.340 -0.003 0.000 0.206 232 Q C 2.125 178.122 176.000 -0.005 0.000 0.985 232 Q CA 1.796 57.590 55.803 -0.016 0.000 0.863 232 Q CB -0.167 28.568 28.738 -0.005 0.000 0.904 232 Q HN 0.516 nan 8.270 nan 0.000 0.422 233 I N 0.346 120.888 120.570 -0.047 0.000 2.090 233 I HA -0.320 3.848 4.170 -0.003 0.000 0.236 233 I C 2.058 178.137 176.117 -0.064 0.000 1.064 233 I CA 1.110 62.370 61.300 -0.066 0.000 1.324 233 I CB -0.302 37.587 38.000 -0.184 0.000 1.044 233 I HN 0.191 nan 8.210 nan 0.000 0.399 234 L N -0.417 120.746 121.223 -0.101 0.000 2.450 234 L HA -0.104 4.234 4.340 -0.003 0.000 0.224 234 L C 1.584 178.442 176.870 -0.021 0.000 1.149 234 L CA 0.510 55.306 54.840 -0.074 0.000 0.816 234 L CB -0.689 41.315 42.059 -0.093 0.000 0.932 234 L HN 0.126 nan 8.230 nan 0.000 0.449 235 S N 0.354 116.049 115.700 -0.009 0.000 2.815 235 S HA 0.115 4.584 4.470 -0.003 0.000 0.254 235 S C 0.134 174.761 174.600 0.046 0.000 1.197 235 S CA -0.248 57.959 58.200 0.012 0.000 1.216 235 S CB -0.393 62.809 63.200 0.003 0.000 0.871 235 S HN 0.505 nan 8.310 nan 0.000 0.473 236 Q N -0.530 119.315 119.800 0.076 0.000 2.391 236 Q HA 0.434 4.773 4.340 -0.003 0.000 0.279 236 Q C -2.453 173.635 176.000 0.146 0.000 1.028 236 Q CA -1.725 54.146 55.803 0.113 0.000 0.836 236 Q CB 1.222 30.046 28.738 0.144 0.000 1.414 236 Q HN -0.051 nan 8.270 nan 0.000 0.397 237 P HA -0.310 nan 4.420 nan 0.000 0.219 237 P C -0.291 177.144 177.300 0.224 0.000 1.159 237 P CA 1.676 64.858 63.100 0.137 0.000 0.944 237 P CB -0.164 31.601 31.700 0.108 0.000 0.792 238 H N 0.464 119.623 119.070 0.148 0.000 2.519 238 H HA 0.398 4.952 4.556 -0.003 0.000 0.316 238 H C 0.401 176.027 175.328 0.496 0.000 1.065 238 H CA -1.046 55.145 56.048 0.239 0.000 1.264 238 H CB 0.630 30.477 29.762 0.142 0.000 1.413 238 H HN 0.101 nan 8.280 nan 0.000 0.465 239 R N 4.395 125.089 120.500 0.323 0.000 2.803 239 R HA 0.546 4.884 4.340 -0.003 0.000 0.276 239 R C -3.121 173.002 176.300 -0.295 0.000 0.978 239 R CA -2.230 53.915 56.100 0.074 0.000 0.939 239 R CB 1.516 31.787 30.300 -0.048 0.000 1.179 239 R HN 0.332 nan 8.270 nan 0.000 0.472 240 P HA 0.096 nan 4.420 nan 0.000 0.275 240 P C 0.117 177.192 177.300 -0.375 0.000 1.266 240 P CA -0.394 62.113 63.100 -0.988 0.000 0.793 240 P CB 0.770 31.619 31.700 -1.419 0.000 1.074 241 T N -4.326 110.132 114.554 -0.160 0.000 3.054 241 T HA 0.606 4.955 4.350 -0.003 0.000 0.255 241 T C 0.374 175.017 174.700 -0.094 0.000 1.035 241 T CA -0.004 62.083 62.100 -0.022 0.000 0.941 241 T CB -0.220 68.769 68.868 0.202 0.000 1.026 241 T HN 0.630 nan 8.240 nan 0.000 0.533 242 A N 0.440 123.136 122.820 -0.206 0.000 2.574 242 A HA 0.723 5.041 4.320 -0.003 0.000 0.297 242 A C -1.516 175.946 177.584 -0.203 0.000 1.062 242 A CA -0.736 51.124 52.037 -0.295 0.000 0.686 242 A CB 1.809 20.419 19.000 -0.651 0.000 1.285 242 A HN 0.312 nan 8.150 nan 0.000 0.403 243 V N 1.433 121.263 119.914 -0.141 0.000 2.709 243 V HA 0.556 4.675 4.120 -0.003 0.000 0.308 243 V C -1.256 174.868 176.094 0.051 0.000 1.062 243 V CA -0.451 61.803 62.300 -0.076 0.000 0.901 243 V CB 1.780 33.524 31.823 -0.133 0.000 1.003 243 V HN 0.887 nan 8.190 nan 0.000 0.425 244 F N 4.984 124.823 119.950 -0.186 0.000 2.361 244 F HA 0.610 5.135 4.527 -0.003 0.000 0.364 244 F C -0.118 175.532 175.800 -0.250 0.000 1.120 244 F CA -1.426 56.437 58.000 -0.230 0.000 1.102 244 F CB 0.811 39.497 39.000 -0.522 0.000 1.183 244 F HN 0.583 nan 8.300 nan 0.000 0.476 245 C N 6.569 125.611 119.300 -0.430 0.000 2.281 245 C HA 0.513 4.971 4.460 -0.003 0.000 0.323 245 C C 1.741 176.324 174.990 -0.679 0.000 1.270 245 C CA 0.089 58.785 59.018 -0.537 0.000 1.559 245 C CB -0.230 27.395 27.740 -0.192 0.000 2.239 245 C HN 1.077 nan 8.230 nan 0.000 0.488 246 G N 3.954 112.268 108.800 -0.810 0.000 2.581 246 G HA2 0.239 4.198 3.960 -0.003 0.000 0.223 246 G HA3 0.239 4.198 3.960 -0.003 0.000 0.223 246 G C 0.692 175.506 174.900 -0.143 0.000 1.094 246 G CA 1.037 45.808 45.100 -0.548 0.000 0.736 246 G HN 1.272 nan 8.290 nan 0.000 0.588 247 G N -1.649 107.128 108.800 -0.038 0.000 2.742 247 G HA2 0.433 4.391 3.960 -0.003 0.000 0.296 247 G HA3 0.433 4.391 3.960 -0.003 0.000 0.296 247 G C -0.244 174.715 174.900 0.099 0.000 1.436 247 G CA -0.134 45.026 45.100 0.100 0.000 0.928 247 G HN -0.120 nan 8.290 nan 0.000 0.520 248 D N 0.707 121.174 120.400 0.112 0.000 2.123 248 D HA -0.133 4.506 4.640 -0.003 0.000 0.196 248 D C 2.510 178.976 176.300 0.278 0.000 0.992 248 D CA 0.815 54.916 54.000 0.167 0.000 0.833 248 D CB 0.243 41.088 40.800 0.076 0.000 0.954 248 D HN 0.385 nan 8.370 nan 0.000 0.455 249 I N 0.161 120.848 120.570 0.195 0.000 2.394 249 I HA -0.184 3.985 4.170 -0.003 0.000 0.251 249 I C 2.314 178.495 176.117 0.108 0.000 1.136 249 I CA 0.776 62.182 61.300 0.177 0.000 1.425 249 I CB -0.456 37.619 38.000 0.126 0.000 1.079 249 I HN 0.084 nan 8.210 nan 0.000 0.425 250 M N 0.334 119.987 119.600 0.090 0.000 2.254 250 M HA -0.101 4.377 4.480 -0.003 0.000 0.265 250 M C 2.470 178.787 176.300 0.027 0.000 1.066 250 M CA 1.405 56.726 55.300 0.034 0.000 1.123 250 M CB -0.253 32.333 32.600 -0.024 0.000 1.388 250 M HN 0.232 nan 8.290 nan 0.000 0.425 251 A N 0.570 123.434 122.820 0.073 0.000 1.933 251 A HA -0.220 4.099 4.320 -0.003 0.000 0.218 251 A C 2.140 179.761 177.584 0.062 0.000 1.175 251 A CA 1.766 53.849 52.037 0.077 0.000 0.628 251 A CB -0.701 18.395 19.000 0.160 0.000 0.814 251 A HN 0.618 nan 8.150 nan 0.000 0.444 252 M N -0.071 119.567 119.600 0.063 0.000 2.108 252 M HA -0.081 4.398 4.480 -0.003 0.000 0.261 252 M C 1.930 178.166 176.300 -0.107 0.000 1.066 252 M CA 2.233 57.406 55.300 -0.212 0.000 1.107 252 M CB -0.482 31.807 32.600 -0.519 0.000 1.356 252 M HN 0.267 nan 8.290 nan 0.000 0.406 253 G N -0.560 108.228 108.800 -0.020 0.000 2.421 253 G HA2 -0.015 3.943 3.960 -0.003 0.000 0.217 253 G HA3 -0.015 3.943 3.960 -0.003 0.000 0.217 253 G C 1.553 176.470 174.900 0.028 0.000 1.143 253 G CA 0.708 45.842 45.100 0.056 0.000 0.784 253 G HN 0.659 nan 8.290 nan 0.000 0.541 254 A N 0.536 123.337 122.820 -0.031 0.000 1.933 254 A HA 0.041 4.359 4.320 -0.003 0.000 0.218 254 A C 2.315 179.842 177.584 -0.094 0.000 1.175 254 A CA 1.310 53.292 52.037 -0.091 0.000 0.628 254 A CB -0.377 18.575 19.000 -0.080 0.000 0.814 254 A HN 0.298 nan 8.150 nan 0.000 0.444 255 L N -0.433 120.759 121.223 -0.052 0.000 2.046 255 L HA -0.177 4.162 4.340 -0.003 0.000 0.208 255 L C 2.827 179.669 176.870 -0.046 0.000 1.077 255 L CA 1.695 56.509 54.840 -0.043 0.000 0.747 255 L CB -1.376 40.664 42.059 -0.031 0.000 0.896 255 L HN 0.659 nan 8.230 nan 0.000 0.432 256 C N -0.699 118.588 119.300 -0.022 0.000 2.413 256 C HA -0.189 4.270 4.460 -0.003 0.000 0.276 256 C C 3.008 178.007 174.990 0.014 0.000 1.236 256 C CA 0.954 59.997 59.018 0.043 0.000 1.735 256 C CB -1.170 26.642 27.740 0.121 0.000 2.031 256 C HN 0.572 nan 8.230 nan 0.000 0.474 257 A N 0.671 123.377 122.820 -0.190 0.000 1.902 257 A HA 0.111 4.430 4.320 -0.003 0.000 0.217 257 A C 2.564 180.015 177.584 -0.222 0.000 1.181 257 A CA 2.486 54.249 52.037 -0.457 0.000 0.623 257 A CB -1.339 17.115 19.000 -0.910 0.000 0.818 257 A HN 0.984 nan 8.150 nan 0.000 0.443 258 A N 0.220 122.940 122.820 -0.167 0.000 1.873 258 A HA -0.300 4.019 4.320 -0.003 0.000 0.218 258 A C 1.849 179.394 177.584 -0.066 0.000 1.193 258 A CA 2.448 54.421 52.037 -0.106 0.000 0.629 258 A CB -1.035 17.916 19.000 -0.082 0.000 0.826 258 A HN 0.633 nan 8.150 nan 0.000 0.447 259 D N -0.822 119.551 120.400 -0.045 0.000 2.123 259 D HA -0.184 4.455 4.640 -0.003 0.000 0.196 259 D C 1.864 178.159 176.300 -0.008 0.000 0.992 259 D CA 1.714 55.704 54.000 -0.017 0.000 0.833 259 D CB -0.181 40.618 40.800 -0.002 0.000 0.954 259 D HN 0.652 nan 8.370 nan 0.000 0.455 260 E N -0.649 119.548 120.200 -0.006 0.000 2.153 260 E HA -0.128 4.220 4.350 -0.003 0.000 0.194 260 E C 1.644 178.244 176.600 -0.000 0.000 0.988 260 E CA 0.748 57.159 56.400 0.019 0.000 0.811 260 E CB -0.079 29.672 29.700 0.086 0.000 0.746 260 E HN 0.517 nan 8.360 nan 0.000 0.466 261 M N -0.248 119.333 119.600 -0.031 0.000 2.568 261 M HA 0.145 4.624 4.480 -0.003 0.000 0.226 261 M C 0.920 177.209 176.300 -0.018 0.000 1.148 261 M CA 0.428 55.711 55.300 -0.028 0.000 1.007 261 M CB 0.375 32.943 32.600 -0.053 0.000 1.651 261 M HN 0.182 nan 8.290 nan 0.000 0.488 262 G N 1.874 110.666 108.800 -0.013 0.000 2.225 262 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.267 262 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.267 262 G C -0.353 174.541 174.900 -0.010 0.000 1.024 262 G CA -0.062 45.033 45.100 -0.007 0.000 0.784 262 G HN 0.348 nan 8.290 nan 0.000 0.507 263 L N -0.097 121.115 121.223 -0.019 0.000 2.322 263 L HA 0.700 5.038 4.340 -0.003 0.000 0.279 263 L C 0.633 177.493 176.870 -0.016 0.000 1.036 263 L CA -1.230 53.598 54.840 -0.020 0.000 0.807 263 L CB 1.485 43.522 42.059 -0.036 0.000 1.226 263 L HN 0.111 nan 8.230 nan 0.000 0.433 264 R N 1.764 122.259 120.500 -0.008 0.000 2.368 264 R HA 0.662 5.001 4.340 -0.003 0.000 0.302 264 R C -1.380 174.921 176.300 0.002 0.000 1.002 264 R CA -0.569 55.531 56.100 -0.000 0.000 0.929 264 R CB 1.560 31.864 30.300 0.006 0.000 1.073 264 R HN 0.363 nan 8.270 nan 0.000 0.464 265 V N 5.886 125.804 119.914 0.007 0.000 2.540 265 V HA 0.324 4.443 4.120 -0.003 0.000 0.302 265 V C -1.614 174.496 176.094 0.026 0.000 1.035 265 V CA -1.376 60.932 62.300 0.013 0.000 0.873 265 V CB 2.066 33.894 31.823 0.009 0.000 0.992 265 V HN 0.661 nan 8.190 nan 0.000 0.428 266 P HA 0.034 nan 4.420 nan 0.000 0.251 266 P C 0.950 178.272 177.300 0.037 0.000 1.223 266 P CA 0.255 63.377 63.100 0.037 0.000 0.796 266 P CB 0.457 32.191 31.700 0.057 0.000 1.068 267 Q N 0.424 120.243 119.800 0.030 0.000 2.197 267 Q HA -0.197 4.141 4.340 -0.003 0.000 0.211 267 Q C 1.545 177.559 176.000 0.024 0.000 0.993 267 Q CA 1.961 57.780 55.803 0.027 0.000 0.883 267 Q CB -0.959 27.792 28.738 0.021 0.000 0.916 267 Q HN 0.315 nan 8.270 nan 0.000 0.418 268 D N -1.057 119.351 120.400 0.014 0.000 2.394 268 D HA 0.103 4.742 4.640 -0.003 0.000 0.226 268 D C -0.153 176.148 176.300 0.001 0.000 0.990 268 D CA 0.560 54.564 54.000 0.007 0.000 0.902 268 D CB 0.931 41.729 40.800 -0.003 0.000 1.038 268 D HN 0.096 nan 8.370 nan 0.000 0.499 269 V N -0.327 119.581 119.914 -0.010 0.000 2.808 269 V HA 0.492 4.610 4.120 -0.003 0.000 0.308 269 V C -0.109 175.969 176.094 -0.028 0.000 1.099 269 V CA -0.995 61.283 62.300 -0.037 0.000 0.920 269 V CB 2.114 33.892 31.823 -0.075 0.000 1.014 269 V HN -0.232 nan 8.190 nan 0.000 0.425 270 S N 2.851 118.518 115.700 -0.056 0.000 2.578 270 S HA 0.860 5.328 4.470 -0.003 0.000 0.283 270 S C -0.834 173.726 174.600 -0.067 0.000 1.195 270 S CA -0.412 57.757 58.200 -0.053 0.000 1.050 270 S CB 1.300 64.428 63.200 -0.120 0.000 1.012 270 S HN 0.696 nan 8.310 nan 0.000 0.511 271 L N 4.109 125.326 121.223 -0.010 0.000 2.436 271 L HA 0.680 5.019 4.340 -0.003 0.000 0.268 271 L C -1.242 175.663 176.870 0.059 0.000 0.974 271 L CA -0.415 54.431 54.840 0.010 0.000 0.826 271 L CB 1.575 43.642 42.059 0.014 0.000 1.291 271 L HN 0.714 nan 8.230 nan 0.000 0.406 272 I N 3.531 124.165 120.570 0.107 0.000 2.498 272 I HA 0.757 4.925 4.170 -0.003 0.000 0.290 272 I C 0.117 176.378 176.117 0.240 0.000 1.032 272 I CA -0.238 61.145 61.300 0.138 0.000 1.073 272 I CB 1.894 39.970 38.000 0.126 0.000 1.251 272 I HN 0.731 nan 8.210 nan 0.000 0.426 273 G N 5.180 114.079 108.800 0.166 0.000 2.849 273 G HA2 0.431 4.390 3.960 -0.003 0.000 0.174 273 G HA3 0.431 4.390 3.960 -0.003 0.000 0.174 273 G C -1.935 173.149 174.900 0.306 0.000 1.370 273 G CA -0.162 45.059 45.100 0.201 0.000 1.040 273 G HN 0.528 nan 8.290 nan 0.000 0.582 274 Y N -0.941 119.415 120.300 0.092 0.000 2.337 274 Y HA 0.404 4.952 4.550 -0.003 0.000 0.318 274 Y C -0.573 175.320 175.900 -0.011 0.000 1.258 274 Y CA -0.713 57.437 58.100 0.084 0.000 1.132 274 Y CB 1.607 40.149 38.460 0.137 0.000 1.307 274 Y HN 0.626 nan 8.280 nan 0.000 0.428 275 D N 1.629 122.274 120.400 0.410 0.000 2.582 275 D HA -0.163 4.475 4.640 -0.003 0.000 0.224 275 D C -0.320 176.012 176.300 0.053 0.000 0.582 275 D CA 1.086 55.213 54.000 0.211 0.000 0.914 275 D CB -0.831 40.012 40.800 0.071 0.000 1.518 275 D HN 0.494 nan 8.370 nan 0.000 0.690 276 N N 0.664 119.375 118.700 0.019 0.000 2.746 276 N HA -0.156 4.582 4.740 -0.003 0.000 0.250 276 N C -0.831 174.670 175.510 -0.015 0.000 1.055 276 N CA 0.765 53.810 53.050 -0.008 0.000 0.699 276 N CB -1.264 37.284 38.487 0.102 0.000 0.919 276 N HN 0.250 nan 8.380 nan 0.000 0.548 277 V N 1.741 121.631 119.914 -0.040 0.000 2.999 277 V HA 0.003 4.121 4.120 -0.003 0.000 0.307 277 V C 2.185 178.258 176.094 -0.035 0.000 1.084 277 V CA 0.208 62.498 62.300 -0.017 0.000 1.155 277 V CB 0.818 32.645 31.823 0.006 0.000 0.975 277 V HN 0.488 nan 8.190 nan 0.000 0.490 278 R N 2.729 123.234 120.500 0.008 0.000 2.267 278 R HA -0.197 4.142 4.340 -0.003 0.000 0.259 278 R C 1.020 177.343 176.300 0.038 0.000 1.192 278 R CA 2.083 58.200 56.100 0.027 0.000 1.013 278 R CB -0.223 30.104 30.300 0.045 0.000 0.877 278 R HN 0.957 nan 8.270 nan 0.000 0.474 279 N N -2.524 116.191 118.700 0.024 0.000 2.466 279 N HA 0.133 4.872 4.740 -0.003 0.000 0.272 279 N C 0.561 176.027 175.510 -0.074 0.000 1.455 279 N CA 0.182 53.289 53.050 0.095 0.000 0.875 279 N CB 0.890 39.535 38.487 0.263 0.000 1.372 279 N HN -0.055 nan 8.380 nan 0.000 0.492 280 A N 1.405 123.943 122.820 -0.471 0.000 2.015 280 A HA -0.108 4.211 4.320 -0.003 0.000 0.219 280 A C 2.190 179.410 177.584 -0.606 0.000 1.163 280 A CA 0.603 51.931 52.037 -1.182 0.000 0.646 280 A CB -0.493 18.030 19.000 -0.795 0.000 0.806 280 A HN 0.355 nan 8.150 nan 0.000 0.448 281 R N -1.306 118.950 120.500 -0.407 0.000 2.285 281 R HA -0.111 4.227 4.340 -0.003 0.000 0.213 281 R C 0.066 176.107 176.300 -0.431 0.000 1.068 281 R CA 1.033 56.863 56.100 -0.450 0.000 1.004 281 R CB -0.187 29.725 30.300 -0.646 0.000 0.873 281 R HN 0.612 nan 8.270 nan 0.000 0.467 282 Y N -1.053 119.281 120.300 0.058 0.000 2.607 282 Y HA 0.214 4.762 4.550 -0.003 0.000 0.266 282 Y C 0.056 176.146 175.900 0.318 0.000 1.178 282 Y CA -0.785 57.405 58.100 0.150 0.000 1.226 282 Y CB 0.086 38.620 38.460 0.122 0.000 1.144 282 Y HN -0.190 nan 8.280 nan 0.000 0.528 283 F N 0.309 120.321 119.950 0.104 0.000 2.426 283 F HA 0.319 4.844 4.527 -0.003 0.000 0.309 283 F C 0.955 176.794 175.800 0.066 0.000 1.246 283 F CA -0.644 57.401 58.000 0.075 0.000 1.229 283 F CB 0.439 39.465 39.000 0.043 0.000 1.255 283 F HN -0.338 nan 8.300 nan 0.000 0.558 284 T N 3.836 118.513 114.554 0.206 0.000 2.963 284 T HA 0.370 4.719 4.350 -0.003 0.000 0.328 284 T C -2.383 172.374 174.700 0.095 0.000 1.048 284 T CA -1.007 61.167 62.100 0.124 0.000 1.033 284 T CB 1.209 70.125 68.868 0.080 0.000 1.010 284 T HN 0.223 nan 8.240 nan 0.000 0.469 285 P HA 0.541 nan 4.420 nan 0.000 0.279 285 P C -0.717 176.656 177.300 0.121 0.000 1.276 285 P CA -0.733 62.424 63.100 0.095 0.000 0.801 285 P CB 0.577 32.317 31.700 0.067 0.000 1.127 286 A N 1.000 123.864 122.820 0.073 0.000 2.537 286 A HA 0.106 4.424 4.320 -0.003 0.000 0.260 286 A C 0.219 177.809 177.584 0.009 0.000 1.082 286 A CA -0.100 51.950 52.037 0.021 0.000 0.765 286 A CB -1.089 17.887 19.000 -0.040 0.000 1.019 286 A HN 0.535 nan 8.150 nan 0.000 0.507 287 L N 3.514 124.729 121.223 -0.013 0.000 2.462 287 L HA 0.198 4.537 4.340 -0.003 0.000 0.272 287 L C 0.738 177.564 176.870 -0.073 0.000 1.166 287 L CA 0.976 55.801 54.840 -0.025 0.000 0.880 287 L CB 0.553 42.555 42.059 -0.095 0.000 1.142 287 L HN 0.669 nan 8.230 nan 0.000 0.473 288 T N 4.382 118.913 114.554 -0.038 0.000 2.794 288 T HA 0.451 4.800 4.350 -0.003 0.000 0.296 288 T C -0.021 174.618 174.700 -0.102 0.000 0.949 288 T CA 0.068 62.117 62.100 -0.085 0.000 1.101 288 T CB 0.431 69.264 68.868 -0.059 0.000 0.905 288 T HN 0.827 nan 8.240 nan 0.000 0.516 289 T N 2.815 117.280 114.554 -0.148 0.000 2.762 289 T HA 0.534 4.882 4.350 -0.003 0.000 0.301 289 T C -1.422 173.152 174.700 -0.209 0.000 1.299 289 T CA -0.755 61.262 62.100 -0.138 0.000 1.005 289 T CB 0.751 69.573 68.868 -0.077 0.000 1.377 289 T HN 0.227 nan 8.240 nan 0.000 0.504 290 I N 3.743 124.129 120.570 -0.308 0.000 2.371 290 I HA 0.301 4.469 4.170 -0.003 0.000 0.290 290 I C 0.521 176.486 176.117 -0.254 0.000 1.028 290 I CA -0.542 60.488 61.300 -0.450 0.000 1.345 290 I CB 0.598 37.981 38.000 -1.028 0.000 1.407 290 I HN 0.623 nan 8.210 nan 0.000 0.501 291 H N 6.914 125.875 119.070 -0.181 0.000 2.527 291 H HA 0.312 4.867 4.556 -0.003 0.000 0.321 291 H C -0.857 174.496 175.328 0.041 0.000 1.087 291 H CA -0.554 55.463 56.048 -0.053 0.000 1.337 291 H CB 1.290 31.025 29.762 -0.044 0.000 1.440 291 H HN 0.604 nan 8.280 nan 0.000 0.490 292 Q N 6.259 125.834 119.800 -0.375 0.000 2.290 292 Q HA 0.336 4.675 4.340 -0.003 0.000 0.259 292 Q C -2.548 173.093 176.000 -0.599 0.000 0.941 292 Q CA -2.075 53.600 55.803 -0.212 0.000 0.912 292 Q CB 1.437 30.212 28.738 0.063 0.000 1.244 292 Q HN 0.449 nan 8.270 nan 0.000 0.441 293 P HA -0.023 nan 4.420 nan 0.000 0.267 293 P C -0.583 176.694 177.300 -0.039 0.000 1.328 293 P CA 0.164 63.294 63.100 0.050 0.000 0.990 293 P CB 0.368 32.163 31.700 0.158 0.000 1.168 294 K N 2.552 122.895 120.400 -0.095 0.000 2.021 294 K HA -0.147 4.172 4.320 -0.003 0.000 0.205 294 K C 0.822 177.385 176.600 -0.061 0.000 1.047 294 K CA 1.384 57.614 56.287 -0.095 0.000 0.943 294 K CB -0.861 31.540 32.500 -0.165 0.000 0.725 294 K HN 0.067 nan 8.250 nan 0.000 0.439 295 D N 1.313 121.699 120.400 -0.023 0.000 2.149 295 D HA -0.103 4.536 4.640 -0.003 0.000 0.198 295 D C 1.619 177.916 176.300 -0.005 0.000 0.990 295 D CA 1.914 55.906 54.000 -0.015 0.000 0.839 295 D CB 0.124 40.933 40.800 0.015 0.000 0.948 295 D HN 0.353 nan 8.370 nan 0.000 0.460 296 S N -0.501 115.209 115.700 0.016 0.000 2.478 296 S HA 0.042 4.511 4.470 -0.003 0.000 0.222 296 S C 1.872 176.476 174.600 0.007 0.000 1.008 296 S CA -0.109 58.104 58.200 0.022 0.000 0.928 296 S CB 0.048 63.275 63.200 0.046 0.000 0.781 296 S HN 0.248 nan 8.310 nan 0.000 0.518 297 L N 1.774 122.992 121.223 -0.008 0.000 2.109 297 L HA 0.041 4.379 4.340 -0.003 0.000 0.207 297 L C 2.373 179.224 176.870 -0.033 0.000 1.086 297 L CA 1.276 56.102 54.840 -0.022 0.000 0.760 297 L CB -0.825 41.212 42.059 -0.036 0.000 0.910 297 L HN 0.439 nan 8.230 nan 0.000 0.437 298 G N -0.218 108.557 108.800 -0.043 0.000 2.414 298 G HA2 -0.312 3.647 3.960 -0.003 0.000 0.215 298 G HA3 -0.312 3.647 3.960 -0.003 0.000 0.215 298 G C 1.335 176.231 174.900 -0.006 0.000 1.188 298 G CA 0.747 45.820 45.100 -0.044 0.000 0.783 298 G HN 0.620 nan 8.290 nan 0.000 0.537 299 E N -0.178 120.021 120.200 -0.001 0.000 2.150 299 E HA -0.091 4.258 4.350 -0.003 0.000 0.193 299 E C 2.156 178.791 176.600 0.058 0.000 0.985 299 E CA 1.573 57.995 56.400 0.036 0.000 0.814 299 E CB -0.563 29.151 29.700 0.023 0.000 0.752 299 E HN 0.268 nan 8.360 nan 0.000 0.466 300 T N 0.249 114.818 114.554 0.026 0.000 2.867 300 T HA 0.007 4.355 4.350 -0.003 0.000 0.268 300 T C 1.783 176.486 174.700 0.006 0.000 1.057 300 T CA 1.092 63.201 62.100 0.015 0.000 1.136 300 T CB -0.168 68.702 68.868 0.003 0.000 0.874 300 T HN 0.422 nan 8.240 nan 0.000 0.466 301 A N 0.976 123.801 122.820 0.007 0.000 1.855 301 A HA 0.021 4.339 4.320 -0.003 0.000 0.215 301 A C 1.944 179.539 177.584 0.018 0.000 1.191 301 A CA 1.095 53.124 52.037 -0.014 0.000 0.613 301 A CB -1.038 17.943 19.000 -0.031 0.000 0.829 301 A HN 0.452 nan 8.150 nan 0.000 0.442 302 F N 1.870 121.756 119.950 -0.106 0.000 2.154 302 F HA -0.258 4.268 4.527 -0.003 0.000 0.301 302 F C 2.021 177.742 175.800 -0.132 0.000 1.087 302 F CA 2.052 59.975 58.000 -0.129 0.000 1.274 302 F CB -0.238 38.692 39.000 -0.116 0.000 1.009 302 F HN 0.245 nan 8.300 nan 0.000 0.485 303 N N 0.148 118.843 118.700 -0.007 0.000 2.106 303 N HA -0.173 4.566 4.740 -0.003 0.000 0.188 303 N C 1.943 177.361 175.510 -0.154 0.000 1.029 303 N CA 1.920 54.906 53.050 -0.107 0.000 0.848 303 N CB -0.598 37.879 38.487 -0.016 0.000 1.007 303 N HN 0.362 nan 8.380 nan 0.000 0.423 304 M N 0.047 119.579 119.600 -0.113 0.000 2.159 304 M HA -0.107 4.372 4.480 -0.003 0.000 0.263 304 M C 1.975 178.178 176.300 -0.161 0.000 1.063 304 M CA 1.011 56.244 55.300 -0.112 0.000 1.110 304 M CB -0.271 32.276 32.600 -0.088 0.000 1.374 304 M HN 0.043 nan 8.290 nan 0.000 0.411 305 L N 0.415 121.508 121.223 -0.216 0.000 2.017 305 L HA -0.159 4.180 4.340 -0.003 0.000 0.208 305 L C 2.205 178.873 176.870 -0.336 0.000 1.073 305 L CA 1.571 56.253 54.840 -0.263 0.000 0.745 305 L CB -0.616 41.274 42.059 -0.281 0.000 0.894 305 L HN 0.157 nan 8.230 nan 0.000 0.432 306 L N -0.284 120.645 121.223 -0.490 0.000 2.012 306 L HA -0.265 4.073 4.340 -0.003 0.000 0.210 306 L C 2.233 178.948 176.870 -0.258 0.000 1.073 306 L CA 2.101 56.653 54.840 -0.480 0.000 0.748 306 L CB -0.940 40.799 42.059 -0.532 0.000 0.891 306 L HN 0.459 nan 8.230 nan 0.000 0.431 307 D N -0.655 119.622 120.400 -0.204 0.000 2.156 307 D HA -0.266 4.373 4.640 -0.003 0.000 0.190 307 D C 2.371 178.610 176.300 -0.103 0.000 0.998 307 D CA 1.733 55.659 54.000 -0.124 0.000 0.842 307 D CB -0.119 40.621 40.800 -0.100 0.000 0.974 307 D HN 0.137 nan 8.370 nan 0.000 0.447 308 R N -0.543 119.894 120.500 -0.105 0.000 2.119 308 R HA -0.161 4.177 4.340 -0.003 0.000 0.246 308 R C 2.599 178.858 176.300 -0.068 0.000 1.146 308 R CA 1.466 57.522 56.100 -0.074 0.000 0.962 308 R CB -0.391 29.864 30.300 -0.075 0.000 0.863 308 R HN 0.364 nan 8.270 nan 0.000 0.442 309 I N -0.780 119.727 120.570 -0.104 0.000 2.094 309 I HA -0.276 3.892 4.170 -0.003 0.000 0.234 309 I C 2.477 178.557 176.117 -0.062 0.000 1.063 309 I CA 1.315 62.567 61.300 -0.080 0.000 1.328 309 I CB -0.505 37.423 38.000 -0.120 0.000 1.058 309 I HN 0.105 nan 8.210 nan 0.000 0.400 310 V N 1.450 121.314 119.914 -0.082 0.000 2.214 310 V HA -0.257 3.861 4.120 -0.003 0.000 0.245 310 V C 1.471 177.543 176.094 -0.038 0.000 1.047 310 V CA 2.228 64.495 62.300 -0.055 0.000 0.998 310 V CB -0.823 30.968 31.823 -0.053 0.000 0.633 310 V HN 0.476 nan 8.190 nan 0.000 0.446 311 N N 0.563 119.238 118.700 -0.042 0.000 2.523 311 N HA 0.027 4.766 4.740 -0.003 0.000 0.208 311 N C 0.635 176.133 175.510 -0.020 0.000 1.313 311 N CA 0.427 53.461 53.050 -0.027 0.000 0.853 311 N CB -0.946 37.525 38.487 -0.028 0.000 1.090 311 N HN 0.650 nan 8.380 nan 0.000 0.463 312 K N 0.235 120.624 120.400 -0.018 0.000 3.139 312 K HA -0.293 4.026 4.320 -0.003 0.000 0.261 312 K C 0.102 176.699 176.600 -0.005 0.000 0.895 312 K CA 0.342 56.625 56.287 -0.007 0.000 0.664 312 K CB -0.828 31.674 32.500 0.004 0.000 1.388 312 K HN 0.440 nan 8.250 nan 0.000 0.472 313 R N 0.510 121.002 120.500 -0.014 0.000 2.643 313 R HA -0.021 4.318 4.340 -0.003 0.000 0.270 313 R C 0.570 176.872 176.300 0.003 0.000 1.061 313 R CA 0.248 56.343 56.100 -0.009 0.000 1.107 313 R CB 0.611 30.900 30.300 -0.018 0.000 0.999 313 R HN 0.193 nan 8.270 nan 0.000 0.460 314 E N 1.923 122.129 120.200 0.009 0.000 2.421 314 E HA 0.021 4.370 4.350 -0.003 0.000 0.209 314 E C -0.508 176.107 176.600 0.025 0.000 0.871 314 E CA 0.333 56.746 56.400 0.022 0.000 1.064 314 E CB 0.623 30.337 29.700 0.023 0.000 1.075 314 E HN 0.650 nan 8.360 nan 0.000 0.513 315 E N 2.959 123.167 120.200 0.014 0.000 2.283 315 E HA 0.177 4.525 4.350 -0.003 0.000 0.278 315 E C -2.307 174.297 176.600 0.005 0.000 1.027 315 E CA -1.996 54.413 56.400 0.014 0.000 0.843 315 E CB 0.692 30.398 29.700 0.010 0.000 1.062 315 E HN -0.011 nan 8.360 nan 0.000 0.401 316 P HA -0.079 nan 4.420 nan 0.000 0.270 316 P C -0.853 176.439 177.300 -0.013 0.000 1.223 316 P CA -0.103 62.994 63.100 -0.006 0.000 0.785 316 P CB 0.828 32.529 31.700 0.001 0.000 0.923 317 Q N 0.080 119.865 119.800 -0.026 0.000 2.575 317 Q HA 0.534 4.872 4.340 -0.003 0.000 0.290 317 Q C -1.765 174.218 176.000 -0.028 0.000 0.963 317 Q CA -0.710 55.079 55.803 -0.023 0.000 0.783 317 Q CB 1.867 30.588 28.738 -0.028 0.000 1.467 317 Q HN 0.554 nan 8.270 nan 0.000 0.402 318 S N 2.170 117.858 115.700 -0.020 0.000 2.572 318 S HA 0.715 5.184 4.470 -0.003 0.000 0.274 318 S C -1.250 173.340 174.600 -0.017 0.000 1.150 318 S CA -0.614 57.575 58.200 -0.018 0.000 0.944 318 S CB 0.930 64.128 63.200 -0.004 0.000 1.071 318 S HN 0.591 nan 8.310 nan 0.000 0.479 319 I N 2.573 123.129 120.570 -0.024 0.000 2.545 319 I HA 0.428 4.597 4.170 -0.003 0.000 0.292 319 I C -0.010 176.088 176.117 -0.032 0.000 1.040 319 I CA -0.660 60.628 61.300 -0.020 0.000 1.068 319 I CB 2.197 40.186 38.000 -0.018 0.000 1.251 319 I HN 0.715 nan 8.210 nan 0.000 0.424 320 E N 3.857 124.033 120.200 -0.041 0.000 2.319 320 E HA 0.511 4.860 4.350 -0.003 0.000 0.268 320 E C -1.144 175.362 176.600 -0.157 0.000 1.050 320 E CA -0.484 55.846 56.400 -0.118 0.000 0.878 320 E CB 2.863 32.477 29.700 -0.144 0.000 1.066 320 E HN 0.223 nan 8.360 nan 0.000 0.406 321 V N 2.324 122.078 119.914 -0.266 0.000 3.102 321 V HA 0.306 4.424 4.120 -0.003 0.000 0.312 321 V C -1.408 174.434 176.094 -0.420 0.000 1.135 321 V CA -0.603 61.588 62.300 -0.181 0.000 1.022 321 V CB 2.131 33.920 31.823 -0.056 0.000 1.056 321 V HN 0.670 nan 8.190 nan 0.000 0.436 322 H N 4.322 123.443 119.070 0.086 0.000 2.727 322 H HA 0.428 4.982 4.556 -0.003 0.000 0.330 322 H C -2.532 172.870 175.328 0.122 0.000 0.986 322 H CA -1.420 54.687 56.048 0.099 0.000 1.251 322 H CB 1.998 31.807 29.762 0.078 0.000 1.493 322 H HN 0.548 nan 8.280 nan 0.000 0.515 323 P HA 0.139 nan 4.420 nan 0.000 0.272 323 P C -0.251 177.146 177.300 0.161 0.000 1.230 323 P CA -0.272 62.956 63.100 0.213 0.000 0.788 323 P CB 1.593 33.426 31.700 0.223 0.000 0.949 324 R N 0.955 121.519 120.500 0.107 0.000 2.629 324 R HA 0.462 4.800 4.340 -0.003 0.000 0.266 324 R C -1.056 175.215 176.300 -0.050 0.000 1.051 324 R CA -1.136 54.980 56.100 0.028 0.000 0.895 324 R CB 0.666 30.983 30.300 0.029 0.000 1.246 324 R HN 0.276 nan 8.270 nan 0.000 0.459 325 L N 3.561 124.723 121.223 -0.103 0.000 2.416 325 L HA 0.374 4.712 4.340 -0.003 0.000 0.272 325 L C -0.807 175.959 176.870 -0.173 0.000 1.161 325 L CA 0.052 54.779 54.840 -0.188 0.000 0.845 325 L CB 0.552 42.465 42.059 -0.244 0.000 1.119 325 L HN 0.671 nan 8.230 nan 0.000 0.464 326 I N 4.871 125.321 120.570 -0.200 0.000 2.439 326 I HA 0.334 4.502 4.170 -0.003 0.000 0.285 326 I C 0.022 176.017 176.117 -0.203 0.000 1.021 326 I CA -0.477 60.725 61.300 -0.163 0.000 1.091 326 I CB 1.701 39.624 38.000 -0.128 0.000 1.242 326 I HN 0.623 nan 8.210 nan 0.000 0.439 327 E N 5.187 125.285 120.200 -0.170 0.000 2.200 327 E HA 0.460 4.809 4.350 -0.003 0.000 0.283 327 E C -0.158 176.395 176.600 -0.078 0.000 1.015 327 E CA -0.198 56.116 56.400 -0.144 0.000 0.819 327 E CB 2.124 31.794 29.700 -0.051 0.000 1.081 327 E HN 0.450 nan 8.360 nan 0.000 0.397 328 R N 1.177 121.641 120.500 -0.060 0.000 2.893 328 R HA 0.381 4.719 4.340 -0.003 0.000 0.108 328 R C 0.172 176.474 176.300 0.002 0.000 0.889 328 R CA -0.374 55.700 56.100 -0.043 0.000 0.627 328 R CB 0.683 30.939 30.300 -0.073 0.000 0.778 328 R HN 0.330 nan 8.270 nan 0.000 0.360 329 R N 0.145 120.651 120.500 0.010 0.000 2.613 329 R HA 0.226 4.565 4.340 -0.003 0.000 0.361 329 R C 0.167 176.498 176.300 0.051 0.000 1.072 329 R CA 0.315 56.436 56.100 0.035 0.000 1.089 329 R CB 1.118 31.436 30.300 0.029 0.000 1.343 329 R HN 0.406 nan 8.270 nan 0.000 0.571 330 S N -0.750 114.984 115.700 0.055 0.000 2.577 330 S HA 0.199 4.667 4.470 -0.003 0.000 0.219 330 S C 0.504 175.149 174.600 0.074 0.000 0.962 330 S CA -0.339 57.899 58.200 0.062 0.000 0.921 330 S CB 0.363 63.601 63.200 0.064 0.000 0.789 330 S HN 0.014 nan 8.310 nan 0.000 0.497 331 V N 1.173 121.151 119.914 0.107 0.000 2.735 331 V HA 0.878 4.996 4.120 -0.003 0.000 0.310 331 V C -0.084 176.095 176.094 0.142 0.000 1.061 331 V CA -0.468 61.918 62.300 0.143 0.000 0.913 331 V CB 1.494 33.469 31.823 0.254 0.000 1.005 331 V HN 0.523 nan 8.190 nan 0.000 0.428 332 A N 2.194 125.112 122.820 0.164 0.000 2.479 332 A HA 0.768 5.087 4.320 -0.003 0.000 0.296 332 A C -0.927 176.744 177.584 0.145 0.000 1.121 332 A CA -0.756 51.357 52.037 0.126 0.000 0.743 332 A CB 1.078 20.137 19.000 0.098 0.000 1.323 332 A HN 0.742 nan 8.150 nan 0.000 0.415 333 D N 0.723 121.135 120.400 0.021 0.000 2.472 333 D HA 0.367 5.006 4.640 -0.003 0.000 0.237 333 D C 0.643 176.810 176.300 -0.221 0.000 1.141 333 D CA 1.101 55.049 54.000 -0.087 0.000 0.875 333 D CB 0.926 41.681 40.800 -0.073 0.000 1.192 333 D HN 0.708 nan 8.370 nan 0.000 0.450 334 G N 1.231 109.697 108.800 -0.557 0.000 2.488 334 G HA2 0.336 4.294 3.960 -0.003 0.000 0.318 334 G HA3 0.336 4.294 3.960 -0.003 0.000 0.318 334 G C -1.713 173.031 174.900 -0.259 0.000 1.188 334 G CA -1.195 43.475 45.100 -0.716 0.000 0.944 334 G HN 0.180 nan 8.290 nan 0.000 0.495 335 P HA -0.147 nan 4.420 nan 0.000 0.218 335 P C 0.876 177.926 177.300 -0.418 0.000 1.150 335 P CA 1.387 64.285 63.100 -0.336 0.000 0.841 335 P CB 0.013 31.404 31.700 -0.515 0.000 0.784 336 F N -2.270 117.632 119.950 -0.080 0.000 2.727 336 F HA 0.255 4.781 4.527 -0.003 0.000 0.302 336 F C 2.260 178.103 175.800 0.072 0.000 1.097 336 F CA -0.261 57.735 58.000 -0.008 0.000 1.330 336 F CB -0.505 38.453 39.000 -0.069 0.000 1.084 336 F HN -0.240 nan 8.300 nan 0.000 0.578 337 R N 1.084 121.661 120.500 0.129 0.000 2.136 337 R HA -0.225 4.113 4.340 -0.003 0.000 0.242 337 R C 1.423 177.769 176.300 0.076 0.000 1.131 337 R CA 2.443 58.576 56.100 0.055 0.000 0.937 337 R CB -0.457 29.826 30.300 -0.028 0.000 0.863 337 R HN 0.162 nan 8.270 nan 0.000 0.435 338 D N -0.698 119.746 120.400 0.074 0.000 2.218 338 D HA -0.139 4.500 4.640 -0.003 0.000 0.204 338 D C 0.154 176.396 176.300 -0.096 0.000 0.976 338 D CA 1.055 55.029 54.000 -0.043 0.000 0.853 338 D CB -0.091 40.618 40.800 -0.152 0.000 0.939 338 D HN 0.297 nan 8.370 nan 0.000 0.481 339 Y N 1.036 121.349 120.300 0.023 0.000 2.826 339 Y HA 0.328 4.877 4.550 -0.003 0.000 0.371 339 Y C 0.675 176.605 175.900 0.050 0.000 1.252 339 Y CA -0.088 58.041 58.100 0.047 0.000 1.813 339 Y CB -0.214 38.310 38.460 0.106 0.000 1.913 339 Y HN -0.294 nan 8.280 nan 0.000 0.447 340 R N 0.000 120.561 120.500 0.102 0.000 2.786 340 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 340 R CA 0.000 56.141 56.100 0.068 0.000 0.921 340 R CB 0.000 30.329 30.300 0.049 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535