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 3iah_1_A DATA FIRST_RESID 2 DATA SEQUENCE HYQPKQDLLQ NRIILVTGAS DGIGREAALT YARYGATVIL LGRNEEKLRR DATA SEQUENCE VAQHIADEQH VQPQWFTLDL LTCTAEECRQ VADRIAAHYP RLDGVLHNAG DATA SEQUENCE LLGEIGPXSE QDPQIWQDVX QVNVNATFXL TQALLPLLLK SDAGSLVFTS DATA SEQUENCE SSVGRQGRAN WGAYATSKFA TEGXXQVLAD EYQNRSLRVN CINPGGTRTS DATA SEQUENCE XRASAFPTED PQKLKTPADI XPLYLWLXGD DSRRKTGXTF DAQPGRKPGI DATA SEQUENCE AQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.375 175.328 0.078 0.000 0.993 2 H CA 0.000 56.067 56.048 0.032 0.000 1.023 2 H CB 0.000 29.773 29.762 0.018 0.000 1.292 3 Y N 3.582 123.895 120.300 0.022 0.000 2.802 3 Y HA 0.018 4.564 4.550 -0.008 0.000 0.333 3 Y C 0.282 176.216 175.900 0.057 0.000 1.244 3 Y CA 1.066 59.185 58.100 0.032 0.000 1.558 3 Y CB 0.398 38.856 38.460 -0.004 0.000 1.233 3 Y HN 0.194 nan 8.280 nan 0.000 0.547 4 Q N 8.203 127.832 119.800 -0.286 0.000 3.244 4 Q HA 0.276 4.611 4.340 -0.007 0.000 0.249 4 Q C -2.312 173.498 176.000 -0.317 0.000 0.951 4 Q CA -1.881 53.793 55.803 -0.216 0.000 0.740 4 Q CB 0.943 29.653 28.738 -0.047 0.000 1.334 4 Q HN 0.559 nan 8.270 nan 0.000 0.448 5 P HA 0.135 nan 4.420 nan 0.000 0.274 5 P C -0.446 176.867 177.300 0.021 0.000 1.256 5 P CA -0.419 62.488 63.100 -0.322 0.000 0.795 5 P CB 1.248 32.719 31.700 -0.382 0.000 1.038 6 K N 0.395 120.825 120.400 0.049 0.000 2.319 6 K HA -0.011 4.305 4.320 -0.007 0.000 0.265 6 K C 1.184 177.878 176.600 0.158 0.000 1.000 6 K CA -0.076 56.257 56.287 0.076 0.000 0.943 6 K CB 0.159 32.687 32.500 0.047 0.000 0.950 6 K HN 0.325 nan 8.250 nan 0.000 0.485 7 Q N 1.514 121.325 119.800 0.018 0.000 2.437 7 Q HA -0.142 4.193 4.340 -0.007 0.000 0.210 7 Q C 0.323 176.294 176.000 -0.047 0.000 0.972 7 Q CA 1.535 57.225 55.803 -0.187 0.000 0.903 7 Q CB 0.021 28.608 28.738 -0.252 0.000 0.967 7 Q HN 0.581 nan 8.270 nan 0.000 0.486 8 D N -1.653 118.775 120.400 0.046 0.000 2.424 8 D HA -0.060 4.576 4.640 -0.007 0.000 0.220 8 D C 1.324 177.686 176.300 0.102 0.000 1.150 8 D CA -0.214 53.822 54.000 0.060 0.000 0.831 8 D CB -0.328 40.490 40.800 0.031 0.000 0.981 8 D HN 0.234 nan 8.370 nan 0.000 0.500 9 L N 0.093 121.419 121.223 0.173 0.000 2.051 9 L HA -0.101 4.235 4.340 -0.007 0.000 0.214 9 L C 1.386 178.319 176.870 0.104 0.000 1.076 9 L CA 1.796 56.725 54.840 0.149 0.000 0.758 9 L CB -0.168 42.010 42.059 0.198 0.000 0.890 9 L HN 0.168 nan 8.230 nan 0.000 0.433 10 L N -0.667 120.632 121.223 0.128 0.000 2.872 10 L HA 0.230 4.565 4.340 -0.007 0.000 0.245 10 L C 0.549 177.451 176.870 0.053 0.000 1.211 10 L CA -0.342 54.538 54.840 0.066 0.000 1.013 10 L CB -0.263 41.837 42.059 0.068 0.000 1.326 10 L HN 0.305 nan 8.230 nan 0.000 0.525 11 Q N 1.590 121.423 119.800 0.056 0.000 2.300 11 Q HA -0.092 4.244 4.340 -0.007 0.000 0.280 11 Q C 0.645 176.661 176.000 0.028 0.000 1.033 11 Q CA 0.352 56.181 55.803 0.043 0.000 0.903 11 Q CB 0.334 29.095 28.738 0.038 0.000 1.195 11 Q HN 0.277 nan 8.270 nan 0.000 0.386 12 N N 2.069 120.787 118.700 0.029 0.000 2.776 12 N HA -0.164 4.572 4.740 -0.007 0.000 0.250 12 N C -1.834 173.682 175.510 0.010 0.000 1.112 12 N CA 0.770 53.835 53.050 0.024 0.000 0.733 12 N CB -0.214 38.283 38.487 0.018 0.000 1.097 12 N HN 0.544 nan 8.380 nan 0.000 0.558 13 R N 0.505 121.005 120.500 0.001 0.000 2.437 13 R HA 0.488 4.824 4.340 -0.007 0.000 0.310 13 R C 0.040 176.317 176.300 -0.039 0.000 0.955 13 R CA -0.656 55.424 56.100 -0.035 0.000 0.851 13 R CB 0.814 31.075 30.300 -0.066 0.000 1.161 13 R HN 0.254 nan 8.270 nan 0.000 0.446 14 I N 4.873 125.408 120.570 -0.059 0.000 2.312 14 I HA 0.407 4.572 4.170 -0.007 0.000 0.290 14 I C 0.155 176.184 176.117 -0.146 0.000 1.008 14 I CA -0.306 60.941 61.300 -0.090 0.000 1.226 14 I CB 0.860 38.810 38.000 -0.083 0.000 1.371 14 I HN 0.314 nan 8.210 nan 0.000 0.468 15 I N 7.234 127.716 120.570 -0.147 0.000 2.466 15 I HA 0.373 4.539 4.170 -0.007 0.000 0.289 15 I C -0.654 175.397 176.117 -0.110 0.000 1.026 15 I CA -0.643 60.557 61.300 -0.167 0.000 1.078 15 I CB 2.399 40.251 38.000 -0.247 0.000 1.249 15 I HN 0.452 nan 8.210 nan 0.000 0.429 16 L N 7.652 128.797 121.223 -0.129 0.000 2.289 16 L HA 0.668 5.003 4.340 -0.007 0.000 0.285 16 L C -1.120 175.724 176.870 -0.043 0.000 1.049 16 L CA -0.467 54.320 54.840 -0.088 0.000 0.804 16 L CB 1.452 43.427 42.059 -0.141 0.000 1.195 16 L HN 0.348 nan 8.230 nan 0.000 0.428 17 V N 3.345 123.276 119.914 0.030 0.000 2.483 17 V HA 0.403 4.519 4.120 -0.007 0.000 0.297 17 V C 0.230 176.357 176.094 0.055 0.000 1.027 17 V CA -0.501 61.836 62.300 0.063 0.000 0.855 17 V CB 1.821 33.716 31.823 0.121 0.000 0.995 17 V HN 0.885 nan 8.190 nan 0.000 0.424 18 T N 0.590 115.172 114.554 0.046 0.000 2.918 18 T HA 0.587 4.933 4.350 -0.007 0.000 0.283 18 T C 1.005 175.755 174.700 0.083 0.000 1.001 18 T CA 0.279 62.427 62.100 0.080 0.000 1.041 18 T CB 1.464 70.404 68.868 0.121 0.000 1.028 18 T HN 2.007 nan 8.240 nan 0.000 0.511 19 G N 0.481 109.329 108.800 0.080 0.000 2.305 19 G HA2 -0.063 3.893 3.960 -0.007 0.000 0.287 19 G HA3 -0.063 3.893 3.960 -0.007 0.000 0.287 19 G C 0.767 175.686 174.900 0.033 0.000 1.036 19 G CA 0.102 45.237 45.100 0.059 0.000 0.887 19 G HN 1.525 nan 8.290 nan 0.000 0.505 20 A N -0.240 122.601 122.820 0.034 0.000 2.238 20 A HA 0.445 4.761 4.320 -0.007 0.000 0.208 20 A C 2.327 179.899 177.584 -0.020 0.000 1.177 20 A CA 1.708 53.753 52.037 0.013 0.000 0.804 20 A CB -0.230 18.797 19.000 0.045 0.000 0.823 20 A HN 1.550 nan 8.150 nan 0.000 0.482 21 S N -1.322 114.362 115.700 -0.027 0.000 2.558 21 S HA 0.183 4.649 4.470 -0.007 0.000 0.217 21 S C 0.256 174.820 174.600 -0.061 0.000 0.975 21 S CA 0.334 58.499 58.200 -0.058 0.000 0.912 21 S CB 0.092 63.252 63.200 -0.066 0.000 0.776 21 S HN 0.460 nan 8.310 nan 0.000 0.526 22 D N -1.481 118.890 120.400 -0.048 0.000 2.692 22 D HA 0.487 5.123 4.640 -0.007 0.000 0.290 22 D C 0.658 176.929 176.300 -0.049 0.000 1.281 22 D CA 0.618 54.587 54.000 -0.052 0.000 0.804 22 D CB 1.005 41.783 40.800 -0.037 0.000 1.331 22 D HN 0.255 nan 8.370 nan 0.000 0.432 23 G N 0.691 109.460 108.800 -0.052 0.000 2.627 23 G HA2 -0.348 3.607 3.960 -0.007 0.000 0.312 23 G HA3 -0.348 3.607 3.960 -0.007 0.000 0.312 23 G C 1.567 176.417 174.900 -0.083 0.000 1.299 23 G CA 0.757 45.827 45.100 -0.051 0.000 0.989 23 G HN 0.602 nan 8.290 nan 0.000 0.547 24 I N 1.574 122.096 120.570 -0.080 0.000 2.208 24 I HA -0.103 4.062 4.170 -0.007 0.000 0.245 24 I C 3.126 179.126 176.117 -0.196 0.000 1.097 24 I CA 1.901 63.103 61.300 -0.162 0.000 1.363 24 I CB -0.815 37.110 38.000 -0.125 0.000 1.051 24 I HN 0.623 nan 8.210 nan 0.000 0.413 25 G N 0.641 109.383 108.800 -0.096 0.000 2.440 25 G HA2 -0.290 3.665 3.960 -0.007 0.000 0.218 25 G HA3 -0.290 3.665 3.960 -0.007 0.000 0.218 25 G C 1.769 176.610 174.900 -0.098 0.000 1.154 25 G CA 0.808 45.865 45.100 -0.071 0.000 0.767 25 G HN 0.307 nan 8.290 nan 0.000 0.552 26 R N 0.318 120.761 120.500 -0.094 0.000 2.083 26 R HA -0.112 4.223 4.340 -0.007 0.000 0.237 26 R C 2.411 178.629 176.300 -0.136 0.000 1.137 26 R CA 1.905 57.945 56.100 -0.101 0.000 0.951 26 R CB -0.305 29.933 30.300 -0.104 0.000 0.851 26 R HN 0.354 nan 8.270 nan 0.000 0.434 27 E N 0.281 120.377 120.200 -0.173 0.000 2.077 27 E HA -0.110 4.236 4.350 -0.007 0.000 0.193 27 E C 1.727 178.162 176.600 -0.275 0.000 0.989 27 E CA 1.626 57.906 56.400 -0.199 0.000 0.800 27 E CB -0.213 29.361 29.700 -0.210 0.000 0.746 27 E HN 0.462 nan 8.360 nan 0.000 0.452 28 A N 0.809 123.400 122.820 -0.381 0.000 1.908 28 A HA -0.119 4.197 4.320 -0.007 0.000 0.218 28 A C 2.443 179.714 177.584 -0.520 0.000 1.181 28 A CA 2.249 53.918 52.037 -0.613 0.000 0.627 28 A CB -1.113 17.580 19.000 -0.511 0.000 0.818 28 A HN 0.382 nan 8.150 nan 0.000 0.445 29 A N -0.250 122.452 122.820 -0.196 0.000 1.858 29 A HA -0.073 4.242 4.320 -0.007 0.000 0.216 29 A C 2.198 179.786 177.584 0.006 0.000 1.190 29 A CA 1.591 53.617 52.037 -0.019 0.000 0.617 29 A CB -0.705 18.306 19.000 0.018 0.000 0.827 29 A HN 0.477 nan 8.150 nan 0.000 0.443 30 L N -0.732 120.473 121.223 -0.030 0.000 2.042 30 L HA -0.184 4.152 4.340 -0.007 0.000 0.210 30 L C 2.831 179.730 176.870 0.049 0.000 1.076 30 L CA 1.859 56.713 54.840 0.024 0.000 0.749 30 L CB -0.934 41.127 42.059 0.003 0.000 0.893 30 L HN 0.371 nan 8.230 nan 0.000 0.432 31 T N -1.510 113.030 114.554 -0.023 0.000 2.737 31 T HA -0.174 4.171 4.350 -0.007 0.000 0.265 31 T C 1.764 176.597 174.700 0.222 0.000 1.038 31 T CA 1.248 63.386 62.100 0.063 0.000 1.144 31 T CB -0.340 68.475 68.868 -0.089 0.000 0.866 31 T HN 0.147 nan 8.240 nan 0.000 0.434 32 Y N 1.748 122.124 120.300 0.127 0.000 2.165 32 Y HA 0.022 4.568 4.550 -0.007 0.000 0.286 32 Y C 2.762 178.748 175.900 0.145 0.000 1.155 32 Y CA 0.040 58.217 58.100 0.129 0.000 1.164 32 Y CB -1.343 37.160 38.460 0.072 0.000 0.978 32 Y HN 0.213 nan 8.280 nan 0.000 0.513 33 A N 0.298 123.271 122.820 0.255 0.000 1.902 33 A HA -0.204 4.112 4.320 -0.007 0.000 0.217 33 A C 2.321 179.989 177.584 0.140 0.000 1.181 33 A CA 1.612 53.750 52.037 0.169 0.000 0.623 33 A CB -0.594 18.480 19.000 0.123 0.000 0.818 33 A HN 0.419 nan 8.150 nan 0.000 0.443 34 R N -2.098 118.491 120.500 0.148 0.000 2.152 34 R HA -0.106 4.229 4.340 -0.007 0.000 0.232 34 R C 0.832 177.099 176.300 -0.056 0.000 1.117 34 R CA 1.399 57.527 56.100 0.046 0.000 0.981 34 R CB -0.310 30.019 30.300 0.048 0.000 0.870 34 R HN 0.681 nan 8.270 nan 0.000 0.451 35 Y N -0.746 119.610 120.300 0.093 0.000 2.495 35 Y HA 0.197 4.742 4.550 -0.008 0.000 0.293 35 Y C 1.426 177.369 175.900 0.073 0.000 1.186 35 Y CA 0.378 58.530 58.100 0.087 0.000 1.266 35 Y CB 1.025 39.557 38.460 0.121 0.000 1.101 35 Y HN 0.259 nan 8.280 nan 0.000 0.517 36 G N -0.426 108.458 108.800 0.139 0.000 2.195 36 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.224 36 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.224 36 G C 0.491 175.448 174.900 0.095 0.000 0.990 36 G CA -0.237 44.921 45.100 0.096 0.000 0.639 36 G HN 0.564 nan 8.290 nan 0.000 0.514 37 A N 0.211 123.102 122.820 0.119 0.000 2.425 37 A HA 0.618 4.933 4.320 -0.007 0.000 0.242 37 A C 0.691 178.325 177.584 0.083 0.000 1.077 37 A CA 1.250 53.336 52.037 0.081 0.000 0.781 37 A CB 0.303 19.343 19.000 0.067 0.000 1.020 37 A HN 0.761 nan 8.150 nan 0.000 0.494 38 T N 2.182 116.772 114.554 0.061 0.000 2.794 38 T HA 0.414 4.760 4.350 -0.007 0.000 0.304 38 T C -0.117 174.606 174.700 0.039 0.000 0.973 38 T CA -0.121 62.027 62.100 0.080 0.000 0.972 38 T CB -0.053 68.883 68.868 0.113 0.000 0.952 38 T HN 0.392 nan 8.240 nan 0.000 0.509 39 V N 5.509 125.466 119.914 0.071 0.000 2.509 39 V HA 0.452 4.568 4.120 -0.007 0.000 0.284 39 V C 0.250 176.376 176.094 0.052 0.000 1.047 39 V CA -0.730 61.611 62.300 0.068 0.000 0.952 39 V CB 1.334 33.234 31.823 0.127 0.000 0.988 39 V HN 0.751 nan 8.190 nan 0.000 0.469 40 I N 5.478 126.060 120.570 0.021 0.000 2.382 40 I HA 0.373 4.539 4.170 -0.007 0.000 0.286 40 I C -1.063 175.137 176.117 0.138 0.000 1.002 40 I CA -0.555 60.788 61.300 0.071 0.000 1.135 40 I CB 1.625 39.600 38.000 -0.041 0.000 1.288 40 I HN 0.350 nan 8.210 nan 0.000 0.448 41 L N 7.531 128.880 121.223 0.210 0.000 2.282 41 L HA 0.487 4.823 4.340 -0.007 0.000 0.288 41 L C -0.535 176.495 176.870 0.267 0.000 1.033 41 L CA -0.265 54.696 54.840 0.202 0.000 0.807 41 L CB 1.048 43.216 42.059 0.182 0.000 1.209 41 L HN 0.373 nan 8.230 nan 0.000 0.423 42 L N 2.388 123.728 121.223 0.195 0.000 2.346 42 L HA 0.977 5.312 4.340 -0.007 0.000 0.276 42 L C 0.389 177.345 176.870 0.143 0.000 1.006 42 L CA 0.107 55.070 54.840 0.205 0.000 0.817 42 L CB 1.913 44.069 42.059 0.161 0.000 1.272 42 L HN 0.714 nan 8.230 nan 0.000 0.421 43 G N 1.745 110.631 108.800 0.144 0.000 2.488 43 G HA2 0.393 4.349 3.960 -0.007 0.000 0.301 43 G HA3 0.393 4.349 3.960 -0.007 0.000 0.301 43 G C -0.274 174.679 174.900 0.088 0.000 1.339 43 G CA -0.308 44.843 45.100 0.085 0.000 0.803 43 G HN 0.563 nan 8.290 nan 0.000 0.482 44 R N -1.128 119.402 120.500 0.051 0.000 2.279 44 R HA 0.229 4.565 4.340 -0.007 0.000 0.195 44 R C 0.207 176.518 176.300 0.017 0.000 0.905 44 R CA -0.116 56.015 56.100 0.051 0.000 1.044 44 R CB 0.245 30.572 30.300 0.045 0.000 1.056 44 R HN 0.269 nan 8.270 nan 0.000 0.535 45 N N 2.247 120.930 118.700 -0.028 0.000 2.485 45 N HA -0.003 4.733 4.740 -0.007 0.000 0.243 45 N C 0.173 175.577 175.510 -0.176 0.000 0.987 45 N CA -0.071 52.935 53.050 -0.074 0.000 0.940 45 N CB 1.623 40.068 38.487 -0.069 0.000 1.122 45 N HN 0.333 nan 8.380 nan 0.000 0.509 46 E N 2.802 122.887 120.200 -0.193 0.000 2.058 46 E HA -0.216 4.129 4.350 -0.007 0.000 0.194 46 E C 0.481 176.765 176.600 -0.525 0.000 0.997 46 E CA 1.349 57.491 56.400 -0.430 0.000 0.801 46 E CB 0.311 29.902 29.700 -0.181 0.000 0.746 46 E HN 0.532 nan 8.360 nan 0.000 0.450 47 E N 0.775 120.807 120.200 -0.279 0.000 2.072 47 E HA -0.166 4.179 4.350 -0.007 0.000 0.191 47 E C 2.038 178.492 176.600 -0.243 0.000 0.985 47 E CA 0.983 57.247 56.400 -0.227 0.000 0.801 47 E CB -0.177 29.449 29.700 -0.124 0.000 0.750 47 E HN 0.317 nan 8.360 nan 0.000 0.452 48 K N 0.556 120.828 120.400 -0.212 0.000 2.026 48 K HA -0.068 4.248 4.320 -0.007 0.000 0.208 48 K C 2.426 178.880 176.600 -0.243 0.000 1.048 48 K CA 0.846 57.024 56.287 -0.181 0.000 0.929 48 K CB -0.245 32.177 32.500 -0.130 0.000 0.713 48 K HN 0.066 nan 8.250 nan 0.000 0.439 49 L N 0.563 121.567 121.223 -0.365 0.000 2.042 49 L HA -0.204 4.131 4.340 -0.007 0.000 0.210 49 L C 2.757 179.271 176.870 -0.592 0.000 1.076 49 L CA 1.247 55.807 54.840 -0.467 0.000 0.749 49 L CB -0.392 41.287 42.059 -0.633 0.000 0.893 49 L HN 0.209 nan 8.230 nan 0.000 0.432 50 R N 0.209 120.251 120.500 -0.763 0.000 2.081 50 R HA -0.160 4.176 4.340 -0.007 0.000 0.235 50 R C 2.497 178.690 176.300 -0.179 0.000 1.131 50 R CA 1.383 57.203 56.100 -0.467 0.000 0.960 50 R CB -0.056 30.055 30.300 -0.316 0.000 0.856 50 R HN 0.307 nan 8.270 nan 0.000 0.436 51 R N -0.247 120.154 120.500 -0.164 0.000 2.081 51 R HA -0.095 4.241 4.340 -0.007 0.000 0.235 51 R C 2.295 178.576 176.300 -0.032 0.000 1.131 51 R CA 1.619 57.675 56.100 -0.074 0.000 0.960 51 R CB -0.390 29.866 30.300 -0.073 0.000 0.856 51 R HN 0.126 nan 8.270 nan 0.000 0.436 52 V N 1.184 121.057 119.914 -0.068 0.000 2.343 52 V HA -0.240 3.876 4.120 -0.007 0.000 0.247 52 V C 2.516 178.635 176.094 0.042 0.000 1.051 52 V CA 1.926 64.210 62.300 -0.026 0.000 1.036 52 V CB -0.769 31.020 31.823 -0.056 0.000 0.654 52 V HN 0.393 nan 8.190 nan 0.000 0.451 53 A N -0.183 122.657 122.820 0.034 0.000 1.877 53 A HA -0.309 4.006 4.320 -0.007 0.000 0.216 53 A C 2.207 179.842 177.584 0.085 0.000 1.186 53 A CA 2.228 54.326 52.037 0.102 0.000 0.620 53 A CB -0.595 18.532 19.000 0.211 0.000 0.822 53 A HN 0.537 nan 8.150 nan 0.000 0.443 54 Q N -0.644 119.194 119.800 0.063 0.000 2.124 54 Q HA -0.226 4.110 4.340 -0.007 0.000 0.202 54 Q C 1.967 177.985 176.000 0.030 0.000 0.977 54 Q CA 2.210 58.037 55.803 0.041 0.000 0.850 54 Q CB -0.614 28.141 28.738 0.028 0.000 0.901 54 Q HN 0.807 nan 8.270 nan 0.000 0.429 55 H N -0.293 118.760 119.070 -0.029 0.000 2.387 55 H HA -0.072 4.480 4.556 -0.008 0.000 0.299 55 H C 1.840 177.144 175.328 -0.040 0.000 1.090 55 H CA 1.765 57.791 56.048 -0.037 0.000 1.332 55 H CB 0.084 29.824 29.762 -0.036 0.000 1.386 55 H HN 0.374 nan 8.280 nan 0.000 0.516 56 I N 0.356 120.984 120.570 0.098 0.000 2.286 56 I HA -0.185 3.981 4.170 -0.007 0.000 0.245 56 I C 2.945 179.043 176.117 -0.032 0.000 1.104 56 I CA 0.825 62.155 61.300 0.050 0.000 1.397 56 I CB -0.394 37.655 38.000 0.082 0.000 1.072 56 I HN 0.192 nan 8.210 nan 0.000 0.417 57 A N 0.654 123.457 122.820 -0.028 0.000 1.940 57 A HA -0.242 4.074 4.320 -0.007 0.000 0.219 57 A C 1.918 179.391 177.584 -0.184 0.000 1.176 57 A CA 2.012 54.013 52.037 -0.061 0.000 0.631 57 A CB -0.562 18.427 19.000 -0.018 0.000 0.814 57 A HN 0.348 nan 8.150 nan 0.000 0.446 58 D N -0.344 119.928 120.400 -0.212 0.000 2.178 58 D HA -0.119 4.517 4.640 -0.007 0.000 0.201 58 D C 1.899 177.929 176.300 -0.449 0.000 0.980 58 D CA 1.531 55.347 54.000 -0.307 0.000 0.842 58 D CB -0.200 40.437 40.800 -0.272 0.000 0.948 58 D HN 0.709 nan 8.370 nan 0.000 0.472 59 E N -0.166 119.826 120.200 -0.346 0.000 2.127 59 E HA -0.009 4.337 4.350 -0.007 0.000 0.191 59 E C 1.834 178.309 176.600 -0.208 0.000 0.964 59 E CA 0.395 56.636 56.400 -0.265 0.000 0.832 59 E CB 0.173 29.785 29.700 -0.146 0.000 0.790 59 E HN 0.098 nan 8.360 nan 0.000 0.465 60 Q N -0.150 119.566 119.800 -0.141 0.000 2.408 60 Q HA 0.032 4.368 4.340 -0.007 0.000 0.205 60 Q C -0.062 175.995 176.000 0.095 0.000 0.919 60 Q CA 0.389 56.197 55.803 0.009 0.000 0.932 60 Q CB 0.198 28.954 28.738 0.029 0.000 1.058 60 Q HN 0.429 nan 8.270 nan 0.000 0.517 61 H N -1.509 117.557 119.070 -0.007 0.000 3.047 61 H HA -0.124 4.429 4.556 -0.006 0.000 0.263 61 H C -0.649 174.681 175.328 0.004 0.000 1.168 61 H CA 0.877 56.922 56.048 -0.005 0.000 1.152 61 H CB -1.874 27.883 29.762 -0.009 0.000 1.278 61 H HN -0.004 nan 8.280 nan 0.000 0.339 62 V N 1.625 121.585 119.914 0.076 0.000 2.462 62 V HA 0.122 4.238 4.120 -0.007 0.000 0.288 62 V C 0.394 176.516 176.094 0.048 0.000 1.020 62 V CA -0.547 61.791 62.300 0.062 0.000 0.857 62 V CB 2.010 33.874 31.823 0.068 0.000 1.013 62 V HN 0.225 nan 8.190 nan 0.000 0.431 63 Q N 7.073 126.898 119.800 0.040 0.000 2.293 63 Q HA 0.341 4.677 4.340 -0.007 0.000 0.263 63 Q C -2.160 173.876 176.000 0.060 0.000 1.002 63 Q CA -1.259 54.573 55.803 0.047 0.000 0.910 63 Q CB 1.371 30.134 28.738 0.041 0.000 1.185 63 Q HN 0.528 nan 8.270 nan 0.000 0.401 64 P HA 0.079 nan 4.420 nan 0.000 0.277 64 P C -1.111 176.246 177.300 0.095 0.000 1.240 64 P CA -0.236 62.927 63.100 0.106 0.000 0.798 64 P CB 1.010 32.782 31.700 0.120 0.000 0.979 65 Q N 1.033 120.873 119.800 0.066 0.000 2.306 65 Q HA 0.344 4.680 4.340 -0.007 0.000 0.241 65 Q C -0.475 175.491 176.000 -0.056 0.000 0.948 65 Q CA -0.182 55.545 55.803 -0.127 0.000 0.886 65 Q CB 1.191 29.820 28.738 -0.183 0.000 1.227 65 Q HN 0.577 nan 8.270 nan 0.000 0.457 66 W N 0.922 122.042 121.300 -0.300 0.000 2.864 66 W HA 0.674 5.336 4.660 0.004 0.000 0.343 66 W C -1.951 174.277 176.519 -0.484 0.000 1.109 66 W CA -1.001 56.223 57.345 -0.203 0.000 1.192 66 W CB 0.560 29.965 29.460 -0.090 0.000 1.426 66 W HN 0.460 nan 8.180 nan 0.000 0.529 67 F N 1.458 121.613 119.950 0.342 0.000 2.556 67 F HA 0.393 4.916 4.527 -0.007 0.000 0.314 67 F C 0.560 176.551 175.800 0.320 0.000 1.106 67 F CA -0.912 57.225 58.000 0.228 0.000 0.911 67 F CB 2.425 41.488 39.000 0.105 0.000 1.190 67 F HN 0.272 nan 8.300 nan 0.000 0.448 68 T N 1.276 116.111 114.554 0.467 0.000 2.845 68 T HA 0.713 5.059 4.350 -0.007 0.000 0.288 68 T C -1.076 173.765 174.700 0.235 0.000 0.980 68 T CA -0.572 61.722 62.100 0.324 0.000 1.071 68 T CB 1.464 70.505 68.868 0.288 0.000 0.941 68 T HN 0.540 nan 8.240 nan 0.000 0.487 69 L N 2.608 123.936 121.223 0.175 0.000 2.661 69 L HA 0.424 4.760 4.340 -0.007 0.000 0.263 69 L C -1.547 175.384 176.870 0.102 0.000 0.956 69 L CA -0.457 54.461 54.840 0.128 0.000 0.918 69 L CB 2.012 44.143 42.059 0.119 0.000 1.280 69 L HN 0.818 nan 8.230 nan 0.000 0.416 70 D N 4.602 125.053 120.400 0.085 0.000 2.347 70 D HA 0.234 4.870 4.640 -0.007 0.000 0.235 70 D C 1.041 177.380 176.300 0.066 0.000 1.149 70 D CA -0.085 53.958 54.000 0.071 0.000 0.850 70 D CB 1.149 41.986 40.800 0.062 0.000 1.061 70 D HN 0.687 nan 8.370 nan 0.000 0.487 71 L N 3.585 124.849 121.223 0.068 0.000 2.362 71 L HA -0.121 4.214 4.340 -0.007 0.000 0.219 71 L C 2.074 178.980 176.870 0.059 0.000 1.134 71 L CA 0.304 55.183 54.840 0.065 0.000 0.807 71 L CB -0.171 41.931 42.059 0.071 0.000 0.927 71 L HN 0.410 nan 8.230 nan 0.000 0.447 72 L N -0.465 120.792 121.223 0.056 0.000 2.270 72 L HA -0.058 4.278 4.340 -0.007 0.000 0.210 72 L C 2.246 179.147 176.870 0.051 0.000 1.104 72 L CA 1.938 56.810 54.840 0.053 0.000 0.804 72 L CB -0.315 41.774 42.059 0.049 0.000 0.937 72 L HN 0.342 nan 8.230 nan 0.000 0.450 73 T N -4.313 110.272 114.554 0.051 0.000 3.003 73 T HA 0.136 4.482 4.350 -0.007 0.000 0.261 73 T C 0.816 175.545 174.700 0.048 0.000 1.003 73 T CA 0.100 62.229 62.100 0.048 0.000 0.917 73 T CB -1.342 67.554 68.868 0.046 0.000 1.084 73 T HN 0.368 nan 8.240 nan 0.000 0.522 74 C N 3.516 122.846 119.300 0.049 0.000 2.652 74 C HA 0.756 5.211 4.460 -0.007 0.000 0.412 74 C C 1.062 176.076 174.990 0.041 0.000 1.294 74 C CA -0.406 58.639 59.018 0.045 0.000 2.127 74 C CB 0.006 27.773 27.740 0.045 0.000 2.691 74 C HN 0.612 nan 8.230 nan 0.000 0.615 75 T N -0.039 114.536 114.554 0.034 0.000 2.923 75 T HA 0.620 4.966 4.350 -0.007 0.000 0.281 75 T C 1.077 175.787 174.700 0.018 0.000 0.995 75 T CA -0.097 62.022 62.100 0.031 0.000 0.985 75 T CB 1.322 70.208 68.868 0.030 0.000 1.114 75 T HN 1.370 nan 8.240 nan 0.000 0.548 76 A N 0.174 123.003 122.820 0.016 0.000 1.940 76 A HA -0.072 4.243 4.320 -0.007 0.000 0.219 76 A C 2.222 179.799 177.584 -0.012 0.000 1.176 76 A CA 2.101 54.133 52.037 -0.008 0.000 0.631 76 A CB -1.203 17.799 19.000 0.003 0.000 0.814 76 A HN 0.985 nan 8.150 nan 0.000 0.446 77 E N 0.588 120.789 120.200 0.002 0.000 2.051 77 E HA -0.198 4.148 4.350 -0.007 0.000 0.192 77 E C 1.799 178.400 176.600 0.001 0.000 0.991 77 E CA 1.944 58.345 56.400 0.002 0.000 0.799 77 E CB -0.401 29.305 29.700 0.010 0.000 0.748 77 E HN 0.708 nan 8.360 nan 0.000 0.449 78 E N -0.737 119.469 120.200 0.010 0.000 2.153 78 E HA -0.164 4.181 4.350 -0.007 0.000 0.194 78 E C 2.200 178.802 176.600 0.004 0.000 0.988 78 E CA 1.088 57.497 56.400 0.016 0.000 0.811 78 E CB -0.166 29.553 29.700 0.031 0.000 0.746 78 E HN 0.374 nan 8.360 nan 0.000 0.466 79 C N 0.441 119.734 119.300 -0.011 0.000 2.466 79 C HA -0.021 4.435 4.460 -0.007 0.000 0.278 79 C C 2.592 177.554 174.990 -0.047 0.000 1.288 79 C CA 0.445 59.445 59.018 -0.030 0.000 1.722 79 C CB -0.666 27.044 27.740 -0.050 0.000 2.017 79 C HN 0.340 nan 8.230 nan 0.000 0.488 80 R N 1.609 122.083 120.500 -0.044 0.000 2.096 80 R HA -0.138 4.198 4.340 -0.007 0.000 0.235 80 R C 2.121 178.394 176.300 -0.045 0.000 1.127 80 R CA 1.654 57.726 56.100 -0.046 0.000 0.968 80 R CB -1.034 29.245 30.300 -0.035 0.000 0.861 80 R HN 0.684 nan 8.270 nan 0.000 0.440 81 Q N -0.381 119.402 119.800 -0.030 0.000 2.084 81 Q HA -0.105 4.230 4.340 -0.007 0.000 0.202 81 Q C 1.781 177.753 176.000 -0.045 0.000 0.978 81 Q CA 1.987 57.776 55.803 -0.023 0.000 0.844 81 Q CB 0.098 28.838 28.738 0.003 0.000 0.898 81 Q HN 0.291 nan 8.270 nan 0.000 0.426 82 V N 0.801 120.678 119.914 -0.061 0.000 2.358 82 V HA -0.221 3.895 4.120 -0.007 0.000 0.246 82 V C 2.356 178.315 176.094 -0.225 0.000 1.047 82 V CA 1.671 63.887 62.300 -0.141 0.000 1.035 82 V CB -1.008 30.751 31.823 -0.106 0.000 0.658 82 V HN 0.491 nan 8.190 nan 0.000 0.452 83 A N -0.014 122.716 122.820 -0.151 0.000 1.933 83 A HA -0.241 4.075 4.320 -0.007 0.000 0.218 83 A C 1.954 179.463 177.584 -0.125 0.000 1.175 83 A CA 2.005 53.955 52.037 -0.144 0.000 0.628 83 A CB -0.584 18.356 19.000 -0.100 0.000 0.814 83 A HN 0.533 nan 8.150 nan 0.000 0.444 84 D N -0.503 119.836 120.400 -0.100 0.000 2.117 84 D HA -0.103 4.533 4.640 -0.007 0.000 0.198 84 D C 2.194 178.430 176.300 -0.106 0.000 0.982 84 D CA 1.018 54.968 54.000 -0.084 0.000 0.828 84 D CB -0.326 40.438 40.800 -0.060 0.000 0.967 84 D HN 0.422 nan 8.370 nan 0.000 0.464 85 R N 0.109 120.540 120.500 -0.115 0.000 2.081 85 R HA -0.016 4.319 4.340 -0.007 0.000 0.235 85 R C 2.517 178.761 176.300 -0.093 0.000 1.131 85 R CA 0.683 56.732 56.100 -0.086 0.000 0.960 85 R CB -0.264 30.050 30.300 0.024 0.000 0.856 85 R HN 0.246 nan 8.270 nan 0.000 0.436 86 I N 0.475 120.920 120.570 -0.208 0.000 2.179 86 I HA -0.252 3.913 4.170 -0.007 0.000 0.242 86 I C 2.566 178.747 176.117 0.106 0.000 1.088 86 I CA 1.261 62.537 61.300 -0.040 0.000 1.357 86 I CB -0.432 37.434 38.000 -0.223 0.000 1.051 86 I HN 0.185 nan 8.210 nan 0.000 0.409 87 A N 0.726 123.535 122.820 -0.019 0.000 2.024 87 A HA -0.151 4.165 4.320 -0.007 0.000 0.220 87 A C 2.507 180.055 177.584 -0.060 0.000 1.164 87 A CA 1.756 53.784 52.037 -0.015 0.000 0.643 87 A CB -0.693 18.281 19.000 -0.044 0.000 0.806 87 A HN 0.457 nan 8.150 nan 0.000 0.451 88 A N -1.176 121.545 122.820 -0.165 0.000 1.930 88 A HA -0.147 4.168 4.320 -0.007 0.000 0.217 88 A C 1.985 179.366 177.584 -0.339 0.000 1.175 88 A CA 1.563 53.421 52.037 -0.299 0.000 0.627 88 A CB -0.649 18.067 19.000 -0.473 0.000 0.815 88 A HN 0.675 nan 8.150 nan 0.000 0.443 89 H N -3.240 115.799 119.070 -0.052 0.000 2.553 89 H HA 0.216 4.768 4.556 -0.007 0.000 0.276 89 H C -0.469 174.561 175.328 -0.498 0.000 0.979 89 H CA 0.389 56.268 56.048 -0.282 0.000 1.268 89 H CB 0.108 29.645 29.762 -0.376 0.000 1.450 89 H HN 0.559 nan 8.280 nan 0.000 0.527 90 Y N 0.594 120.952 120.300 0.095 0.000 2.462 90 Y HA 0.273 4.818 4.550 -0.008 0.000 0.346 90 Y C -1.597 174.306 175.900 0.005 0.000 0.976 90 Y CA -2.425 55.705 58.100 0.049 0.000 1.044 90 Y CB 1.791 40.278 38.460 0.046 0.000 1.230 90 Y HN -0.138 nan 8.280 nan 0.000 0.455 91 P HA 0.017 nan 4.420 nan 0.000 0.236 91 P C -0.522 176.807 177.300 0.048 0.000 1.177 91 P CA 0.934 64.073 63.100 0.065 0.000 0.773 91 P CB 0.863 32.590 31.700 0.045 0.000 0.878 92 R N -1.956 118.581 120.500 0.061 0.000 2.789 92 R HA 0.586 4.921 4.340 -0.007 0.000 0.279 92 R C -1.846 174.441 176.300 -0.021 0.000 1.010 92 R CA -1.005 55.099 56.100 0.007 0.000 0.855 92 R CB 0.290 30.586 30.300 -0.006 0.000 1.312 92 R HN -0.176 nan 8.270 nan 0.000 0.479 93 L N 1.113 122.295 121.223 -0.068 0.000 2.376 93 L HA 0.384 4.720 4.340 -0.007 0.000 0.275 93 L C -0.257 176.543 176.870 -0.116 0.000 0.987 93 L CA -0.723 54.048 54.840 -0.115 0.000 0.828 93 L CB 2.223 44.195 42.059 -0.146 0.000 1.249 93 L HN 0.745 nan 8.230 nan 0.000 0.409 94 D N 2.171 122.498 120.400 -0.122 0.000 2.333 94 D HA 0.135 4.770 4.640 -0.007 0.000 0.208 94 D C 0.707 176.908 176.300 -0.165 0.000 0.984 94 D CA 0.518 54.442 54.000 -0.126 0.000 0.873 94 D CB 1.291 42.025 40.800 -0.110 0.000 0.935 94 D HN 0.649 nan 8.370 nan 0.000 0.521 95 G N -0.135 108.551 108.800 -0.189 0.000 2.742 95 G HA2 0.475 4.431 3.960 -0.007 0.000 0.296 95 G HA3 0.475 4.431 3.960 -0.007 0.000 0.296 95 G C -1.590 173.175 174.900 -0.226 0.000 1.436 95 G CA -0.343 44.624 45.100 -0.221 0.000 0.928 95 G HN -0.071 nan 8.290 nan 0.000 0.520 96 V N 1.879 121.641 119.914 -0.252 0.000 2.524 96 V HA 0.475 4.591 4.120 -0.007 0.000 0.297 96 V C -0.971 174.917 176.094 -0.343 0.000 1.035 96 V CA -0.687 61.419 62.300 -0.322 0.000 0.867 96 V CB 1.592 33.164 31.823 -0.419 0.000 1.004 96 V HN 0.749 nan 8.190 nan 0.000 0.426 97 L N 5.296 126.374 121.223 -0.242 0.000 2.277 97 L HA 0.559 4.894 4.340 -0.007 0.000 0.284 97 L C -0.144 176.634 176.870 -0.153 0.000 1.028 97 L CA 0.029 54.802 54.840 -0.112 0.000 0.835 97 L CB 0.607 42.748 42.059 0.136 0.000 1.215 97 L HN 0.565 nan 8.230 nan 0.000 0.425 98 H N 4.174 123.176 119.070 -0.113 0.000 3.008 98 H HA 0.136 4.687 4.556 -0.008 0.000 0.268 98 H C 0.398 175.757 175.328 0.051 0.000 1.323 98 H CA 0.239 56.250 56.048 -0.062 0.000 1.401 98 H CB 0.412 30.084 29.762 -0.150 0.000 1.556 98 H HN 0.749 nan 8.280 nan 0.000 0.502 99 N N 2.197 121.005 118.700 0.180 0.000 2.414 99 N HA 0.025 4.761 4.740 -0.007 0.000 0.177 99 N C 0.512 176.115 175.510 0.155 0.000 1.062 99 N CA 0.072 53.226 53.050 0.173 0.000 0.890 99 N CB 0.446 39.019 38.487 0.143 0.000 1.070 99 N HN 0.454 nan 8.380 nan 0.000 0.454 100 A N -0.257 122.651 122.820 0.146 0.000 2.561 100 A HA 0.505 4.820 4.320 -0.007 0.000 0.234 100 A C 0.564 178.229 177.584 0.134 0.000 1.055 100 A CA 0.669 52.782 52.037 0.126 0.000 0.756 100 A CB -0.414 18.658 19.000 0.121 0.000 0.986 100 A HN 0.453 nan 8.150 nan 0.000 0.505 101 G N -0.185 108.692 108.800 0.128 0.000 2.632 101 G HA2 0.558 4.514 3.960 -0.007 0.000 0.292 101 G HA3 0.558 4.514 3.960 -0.007 0.000 0.292 101 G C -1.842 173.146 174.900 0.146 0.000 1.465 101 G CA -0.578 44.611 45.100 0.149 0.000 0.824 101 G HN 1.193 nan 8.290 nan 0.000 0.509 102 L N 1.267 122.586 121.223 0.159 0.000 2.362 102 L HA 0.654 4.990 4.340 -0.007 0.000 0.275 102 L C 0.711 177.694 176.870 0.190 0.000 0.998 102 L CA -0.855 54.062 54.840 0.128 0.000 0.820 102 L CB 1.888 43.998 42.059 0.086 0.000 1.270 102 L HN 0.556 nan 8.230 nan 0.000 0.415 103 L N 4.479 125.746 121.223 0.074 0.000 2.127 103 L HA 0.524 4.860 4.340 -0.007 0.000 0.203 103 L C 1.122 177.986 176.870 -0.009 0.000 1.080 103 L CA 1.677 56.480 54.840 -0.062 0.000 0.768 103 L CB -0.714 41.218 42.059 -0.212 0.000 0.924 103 L HN 0.966 nan 8.230 nan 0.000 0.444 104 G N -0.435 108.364 108.800 -0.002 0.000 2.512 104 G HA2 -0.191 3.765 3.960 -0.007 0.000 0.240 104 G HA3 -0.191 3.765 3.960 -0.007 0.000 0.240 104 G C -0.596 174.278 174.900 -0.044 0.000 1.246 104 G CA -0.094 45.009 45.100 0.003 0.000 0.919 104 G HN 0.280 nan 8.290 nan 0.000 0.577 105 E N 0.133 120.310 120.200 -0.038 0.000 2.222 105 E HA 0.505 4.851 4.350 -0.007 0.000 0.267 105 E C 0.000 176.527 176.600 -0.122 0.000 0.884 105 E CA -0.905 55.448 56.400 -0.079 0.000 0.764 105 E CB 1.685 31.360 29.700 -0.042 0.000 1.169 105 E HN 0.439 nan 8.360 nan 0.000 0.413 106 I N 1.993 122.434 120.570 -0.216 0.000 2.471 106 I HA 0.417 4.583 4.170 -0.007 0.000 0.286 106 I C 0.866 176.864 176.117 -0.198 0.000 1.079 106 I CA 0.501 61.612 61.300 -0.314 0.000 1.398 106 I CB -0.029 37.679 38.000 -0.486 0.000 1.403 106 I HN 0.576 nan 8.210 nan 0.000 0.530 107 G N 7.637 116.346 108.800 -0.152 0.000 2.338 107 G HA2 0.433 4.389 3.960 -0.007 0.000 0.295 107 G HA3 0.433 4.389 3.960 -0.007 0.000 0.295 107 G C -3.334 171.548 174.900 -0.030 0.000 1.461 107 G CA -0.697 44.353 45.100 -0.083 0.000 0.817 107 G HN 0.284 nan 8.290 nan 0.000 0.556 111 E N 1.249 121.446 120.200 -0.005 0.000 2.473 111 E HA 0.240 4.586 4.350 -0.007 0.000 0.204 111 E C -0.272 176.335 176.600 0.012 0.000 0.994 111 E CA -0.270 56.128 56.400 -0.003 0.000 0.945 111 E CB 0.172 29.868 29.700 -0.006 0.000 0.990 111 E HN 0.422 nan 8.360 nan 0.000 0.493 112 Q N 2.076 121.895 119.800 0.033 0.000 2.269 112 Q HA -0.062 4.274 4.340 -0.007 0.000 0.300 112 Q C -0.125 175.914 176.000 0.065 0.000 1.070 112 Q CA 0.603 56.455 55.803 0.082 0.000 0.957 112 Q CB 0.340 29.178 28.738 0.167 0.000 1.131 112 Q HN 0.134 nan 8.270 nan 0.000 0.377 113 D N 4.499 124.948 120.400 0.082 0.000 2.358 113 D HA 0.063 4.698 4.640 -0.007 0.000 0.258 113 D C -1.740 174.624 176.300 0.106 0.000 1.223 113 D CA -1.888 52.153 54.000 0.067 0.000 0.886 113 D CB 1.141 41.976 40.800 0.058 0.000 1.120 113 D HN 0.181 nan 8.370 nan 0.000 0.482 114 P HA -0.148 nan 4.420 nan 0.000 0.220 114 P C 1.094 178.473 177.300 0.133 0.000 1.148 114 P CA 0.940 64.076 63.100 0.060 0.000 0.803 114 P CB 0.360 32.049 31.700 -0.019 0.000 0.782 115 Q N -0.050 119.811 119.800 0.102 0.000 2.083 115 Q HA -0.059 4.276 4.340 -0.007 0.000 0.198 115 Q C 1.990 178.066 176.000 0.127 0.000 0.969 115 Q CA 1.388 57.252 55.803 0.102 0.000 0.838 115 Q CB -1.052 27.725 28.738 0.065 0.000 0.900 115 Q HN 0.182 nan 8.270 nan 0.000 0.436 116 I N -0.368 120.278 120.570 0.128 0.000 2.315 116 I HA -0.231 3.934 4.170 -0.007 0.000 0.248 116 I C 2.108 178.326 176.117 0.167 0.000 1.117 116 I CA 0.941 62.312 61.300 0.118 0.000 1.404 116 I CB -0.553 37.503 38.000 0.095 0.000 1.071 116 I HN 0.458 nan 8.210 nan 0.000 0.419 117 W N 2.459 123.778 121.300 0.032 0.000 2.333 117 W HA -0.255 4.401 4.660 -0.007 0.000 0.316 117 W C 2.323 178.867 176.519 0.042 0.000 1.215 117 W CA 1.729 59.098 57.345 0.040 0.000 1.278 117 W CB -0.482 28.995 29.460 0.029 0.000 1.154 117 W HN 0.255 nan 8.180 nan 0.000 0.486 118 Q N -0.099 119.930 119.800 0.381 0.000 2.124 118 Q HA -0.212 4.124 4.340 -0.007 0.000 0.202 118 Q C 1.712 177.775 176.000 0.105 0.000 0.977 118 Q CA 1.889 57.838 55.803 0.244 0.000 0.850 118 Q CB -0.414 28.447 28.738 0.204 0.000 0.901 118 Q HN 0.204 nan 8.270 nan 0.000 0.429 119 D N 0.192 120.646 120.400 0.089 0.000 2.117 119 D HA -0.078 4.558 4.640 -0.007 0.000 0.197 119 D C 1.016 177.333 176.300 0.028 0.000 0.987 119 D CA 0.523 54.557 54.000 0.057 0.000 0.829 119 D CB -0.225 40.610 40.800 0.058 0.000 0.961 119 D HN -0.022 nan 8.370 nan 0.000 0.460 123 V N 1.925 121.863 119.914 0.041 0.000 2.283 123 V HA -0.130 3.986 4.120 -0.007 0.000 0.243 123 V C 1.451 177.573 176.094 0.047 0.000 1.039 123 V CA 2.151 64.482 62.300 0.051 0.000 1.016 123 V CB -0.560 31.297 31.823 0.058 0.000 0.650 123 V HN 0.341 nan 8.190 nan 0.000 0.449 124 N N -0.249 118.468 118.700 0.029 0.000 2.270 124 N HA -0.060 4.675 4.740 -0.007 0.000 0.181 124 N C 1.404 176.916 175.510 0.003 0.000 1.016 124 N CA 1.187 54.247 53.050 0.016 0.000 0.870 124 N CB 0.019 38.493 38.487 -0.021 0.000 0.979 124 N HN 0.399 nan 8.380 nan 0.000 0.431 125 V N 0.355 120.269 119.914 0.001 0.000 2.870 125 V HA 0.096 4.212 4.120 -0.007 0.000 0.232 125 V C 1.572 177.712 176.094 0.076 0.000 1.161 125 V CA 0.370 62.674 62.300 0.006 0.000 1.204 125 V CB -0.381 31.424 31.823 -0.029 0.000 1.003 125 V HN 0.069 nan 8.190 nan 0.000 0.499 126 N N 1.614 120.366 118.700 0.086 0.000 2.058 126 N HA -0.112 4.624 4.740 -0.007 0.000 0.191 126 N C 1.810 177.439 175.510 0.198 0.000 1.037 126 N CA 1.931 55.082 53.050 0.168 0.000 0.848 126 N CB -0.611 37.951 38.487 0.125 0.000 1.021 126 N HN 0.476 nan 8.380 nan 0.000 0.422 127 A N 0.318 123.203 122.820 0.108 0.000 1.930 127 A HA -0.069 4.247 4.320 -0.007 0.000 0.217 127 A C 2.345 179.951 177.584 0.037 0.000 1.175 127 A CA 1.759 53.836 52.037 0.068 0.000 0.627 127 A CB -0.988 18.048 19.000 0.059 0.000 0.815 127 A HN 0.304 nan 8.150 nan 0.000 0.443 128 T N -0.304 114.269 114.554 0.031 0.000 2.788 128 T HA -0.009 4.337 4.350 -0.007 0.000 0.268 128 T C 0.816 175.493 174.700 -0.038 0.000 1.044 128 T CA 1.103 63.153 62.100 -0.084 0.000 1.139 128 T CB -0.443 68.386 68.868 -0.065 0.000 0.867 128 T HN 0.483 nan 8.240 nan 0.000 0.454 132 T N 0.177 114.753 114.554 0.038 0.000 2.635 132 T HA -0.284 4.061 4.350 -0.007 0.000 0.267 132 T C 1.477 176.172 174.700 -0.007 0.000 1.040 132 T CA 2.361 64.532 62.100 0.119 0.000 1.156 132 T CB -0.214 68.798 68.868 0.239 0.000 0.863 132 T HN 0.490 nan 8.240 nan 0.000 0.430 133 Q N 0.523 120.237 119.800 -0.143 0.000 2.061 133 Q HA -0.157 4.178 4.340 -0.007 0.000 0.204 133 Q C 2.473 178.415 176.000 -0.095 0.000 0.984 133 Q CA 1.666 57.385 55.803 -0.140 0.000 0.846 133 Q CB -0.336 28.192 28.738 -0.349 0.000 0.902 133 Q HN 0.562 nan 8.270 nan 0.000 0.421 134 A N 0.361 123.109 122.820 -0.119 0.000 1.972 134 A HA -0.117 4.199 4.320 -0.007 0.000 0.219 134 A C 1.883 179.424 177.584 -0.071 0.000 1.169 134 A CA 1.133 53.119 52.037 -0.086 0.000 0.635 134 A CB -0.423 18.525 19.000 -0.088 0.000 0.810 134 A HN 0.459 nan 8.150 nan 0.000 0.446 135 L N -0.711 120.471 121.223 -0.068 0.000 2.558 135 L HA 0.089 4.425 4.340 -0.007 0.000 0.225 135 L C 2.063 178.882 176.870 -0.084 0.000 1.128 135 L CA -0.089 54.702 54.840 -0.082 0.000 0.868 135 L CB -0.282 41.719 42.059 -0.097 0.000 1.006 135 L HN 0.329 nan 8.230 nan 0.000 0.454 136 L N 0.436 121.619 121.223 -0.067 0.000 2.012 136 L HA -0.174 4.162 4.340 -0.007 0.000 0.210 136 L C -0.153 176.673 176.870 -0.072 0.000 1.073 136 L CA 1.713 56.501 54.840 -0.087 0.000 0.748 136 L CB -1.650 40.390 42.059 -0.033 0.000 0.891 136 L HN 0.227 nan 8.230 nan 0.000 0.431 137 P HA -0.196 nan 4.420 nan 0.000 0.215 137 P C 1.937 179.212 177.300 -0.041 0.000 1.157 137 P CA 1.451 64.536 63.100 -0.025 0.000 0.868 137 P CB 0.057 31.746 31.700 -0.017 0.000 0.788 138 L N -1.680 119.510 121.223 -0.055 0.000 2.046 138 L HA -0.170 4.165 4.340 -0.007 0.000 0.208 138 L C 2.476 179.301 176.870 -0.075 0.000 1.077 138 L CA 1.275 56.080 54.840 -0.058 0.000 0.747 138 L CB -0.883 41.135 42.059 -0.068 0.000 0.896 138 L HN -0.044 nan 8.230 nan 0.000 0.432 139 L N -0.951 120.209 121.223 -0.104 0.000 2.083 139 L HA -0.229 4.106 4.340 -0.007 0.000 0.209 139 L C 2.157 178.958 176.870 -0.116 0.000 1.083 139 L CA 0.782 55.544 54.840 -0.131 0.000 0.752 139 L CB -0.279 41.673 42.059 -0.179 0.000 0.899 139 L HN 0.237 nan 8.230 nan 0.000 0.433 140 L N -0.610 120.554 121.223 -0.098 0.000 2.551 140 L HA -0.112 4.224 4.340 -0.007 0.000 0.228 140 L C 2.078 178.929 176.870 -0.032 0.000 1.153 140 L CA 1.389 56.194 54.840 -0.058 0.000 0.851 140 L CB -0.696 41.353 42.059 -0.015 0.000 0.959 140 L HN 0.124 nan 8.230 nan 0.000 0.451 141 K N -1.349 119.029 120.400 -0.036 0.000 2.400 141 K HA 0.093 4.409 4.320 -0.007 0.000 0.194 141 K C 1.065 177.650 176.600 -0.027 0.000 1.033 141 K CA -0.004 56.269 56.287 -0.023 0.000 1.021 141 K CB 0.236 32.726 32.500 -0.017 0.000 0.808 141 K HN 0.182 nan 8.250 nan 0.000 0.505 142 S N 1.872 117.546 115.700 -0.043 0.000 2.585 142 S HA -0.030 4.436 4.470 -0.007 0.000 0.273 142 S C 0.938 175.514 174.600 -0.039 0.000 1.339 142 S CA -0.595 57.577 58.200 -0.047 0.000 1.028 142 S CB 0.828 63.984 63.200 -0.072 0.000 0.906 142 S HN 0.296 nan 8.310 nan 0.000 0.528 143 D N 2.330 122.708 120.400 -0.036 0.000 2.219 143 D HA 0.033 4.669 4.640 -0.007 0.000 0.205 143 D C 0.382 176.660 176.300 -0.037 0.000 0.970 143 D CA 1.006 54.988 54.000 -0.030 0.000 0.851 143 D CB -0.183 40.602 40.800 -0.026 0.000 0.943 143 D HN 0.553 nan 8.370 nan 0.000 0.488 144 A N 0.384 123.171 122.820 -0.055 0.000 3.044 144 A HA 0.568 4.883 4.320 -0.007 0.000 0.289 144 A C 0.298 177.826 177.584 -0.092 0.000 1.236 144 A CA -0.352 51.645 52.037 -0.067 0.000 0.871 144 A CB 0.416 19.373 19.000 -0.071 0.000 1.424 144 A HN 0.246 nan 8.150 nan 0.000 0.564 145 G N 0.380 109.122 108.800 -0.096 0.000 2.527 145 G HA2 0.466 4.422 3.960 -0.007 0.000 0.248 145 G HA3 0.466 4.422 3.960 -0.007 0.000 0.248 145 G C 0.092 174.911 174.900 -0.135 0.000 1.231 145 G CA 0.383 45.409 45.100 -0.123 0.000 0.838 145 G HN 1.034 nan 8.290 nan 0.000 0.570 146 S N 0.482 116.087 115.700 -0.158 0.000 2.659 146 S HA 0.450 4.916 4.470 -0.007 0.000 0.312 146 S C -0.974 173.523 174.600 -0.171 0.000 1.114 146 S CA -0.702 57.403 58.200 -0.158 0.000 1.063 146 S CB 0.949 64.036 63.200 -0.187 0.000 0.996 146 S HN 0.612 nan 8.310 nan 0.000 0.478 147 L N 6.794 127.930 121.223 -0.145 0.000 2.287 147 L HA 0.770 5.106 4.340 -0.007 0.000 0.287 147 L C -1.304 175.471 176.870 -0.157 0.000 1.022 147 L CA -0.270 54.454 54.840 -0.193 0.000 0.814 147 L CB 1.420 43.385 42.059 -0.156 0.000 1.217 147 L HN 0.456 nan 8.230 nan 0.000 0.420 148 V N 5.852 125.622 119.914 -0.240 0.000 2.531 148 V HA 0.486 4.602 4.120 -0.007 0.000 0.301 148 V C -0.374 175.605 176.094 -0.192 0.000 1.034 148 V CA -0.484 61.746 62.300 -0.117 0.000 0.865 148 V CB 1.370 33.160 31.823 -0.056 0.000 0.995 148 V HN 0.549 nan 8.190 nan 0.000 0.424 149 F N 1.347 121.363 119.950 0.110 0.000 2.450 149 F HA 0.651 5.173 4.527 -0.008 0.000 0.328 149 F C 0.842 176.692 175.800 0.083 0.000 1.068 149 F CA -0.493 57.581 58.000 0.124 0.000 1.007 149 F CB 1.826 40.869 39.000 0.071 0.000 1.251 149 F HN 0.321 nan 8.300 nan 0.000 0.492 150 T N 0.775 115.498 114.554 0.282 0.000 2.786 150 T HA 0.385 4.730 4.350 -0.007 0.000 0.283 150 T C -0.144 174.619 174.700 0.105 0.000 0.992 150 T CA -0.577 61.630 62.100 0.178 0.000 0.954 150 T CB 1.580 70.564 68.868 0.193 0.000 0.934 150 T HN 0.586 nan 8.240 nan 0.000 0.440 151 S N 2.261 117.990 115.700 0.048 0.000 2.505 151 S HA 0.885 5.351 4.470 -0.007 0.000 0.273 151 S C -0.125 174.449 174.600 -0.043 0.000 1.123 151 S CA -0.465 57.707 58.200 -0.046 0.000 1.006 151 S CB 1.213 64.359 63.200 -0.090 0.000 1.243 151 S HN 0.739 nan 8.310 nan 0.000 0.498 152 S N -1.145 114.495 115.700 -0.101 0.000 2.615 152 S HA 0.342 4.807 4.470 -0.007 0.000 0.268 152 S C 0.761 175.281 174.600 -0.134 0.000 1.146 152 S CA 0.261 58.419 58.200 -0.071 0.000 0.818 152 S CB 0.650 63.819 63.200 -0.053 0.000 1.111 152 S HN 0.961 nan 8.310 nan 0.000 0.465 153 S N 1.184 116.811 115.700 -0.122 0.000 2.383 153 S HA -0.123 4.343 4.470 -0.007 0.000 0.229 153 S C 1.858 176.341 174.600 -0.194 0.000 1.030 153 S CA 1.769 59.885 58.200 -0.141 0.000 1.002 153 S CB -1.332 61.804 63.200 -0.107 0.000 0.829 153 S HN 1.555 nan 8.310 nan 0.000 0.467 154 V N -0.650 119.095 119.914 -0.281 0.000 3.510 154 V HA 0.420 4.535 4.120 -0.007 0.000 0.270 154 V C 1.859 177.900 176.094 -0.089 0.000 1.201 154 V CA 0.861 63.012 62.300 -0.248 0.000 1.166 154 V CB -1.188 30.311 31.823 -0.539 0.000 0.825 154 V HN 0.494 nan 8.190 nan 0.000 0.484 155 G N 0.253 108.902 108.800 -0.253 0.000 2.939 155 G HA2 0.094 4.049 3.960 -0.007 0.000 0.210 155 G HA3 0.094 4.049 3.960 -0.007 0.000 0.210 155 G C 1.540 175.832 174.900 -1.014 0.000 1.160 155 G CA 0.039 44.859 45.100 -0.466 0.000 0.770 155 G HN 0.500 nan 8.290 nan 0.000 0.543 156 R N -1.331 118.800 120.500 -0.615 0.000 2.221 156 R HA 0.307 4.643 4.340 -0.007 0.000 0.195 156 R C 0.405 176.577 176.300 -0.212 0.000 0.956 156 R CA 0.213 56.000 56.100 -0.523 0.000 1.064 156 R CB 0.301 30.441 30.300 -0.267 0.000 1.049 156 R HN 0.293 nan 8.270 nan 0.000 0.534 157 Q N -0.178 119.629 119.800 0.012 0.000 2.269 157 Q HA 0.482 4.818 4.340 -0.007 0.000 0.263 157 Q C -0.857 175.283 176.000 0.234 0.000 0.983 157 Q CA -0.405 55.520 55.803 0.204 0.000 0.777 157 Q CB 1.797 30.581 28.738 0.076 0.000 1.273 157 Q HN 0.229 nan 8.270 nan 0.000 0.440 158 G N 3.630 112.604 108.800 0.291 0.000 2.442 158 G HA2 0.511 4.467 3.960 -0.007 0.000 0.249 158 G HA3 0.511 4.467 3.960 -0.007 0.000 0.249 158 G C -0.618 174.350 174.900 0.113 0.000 1.263 158 G CA -0.366 44.824 45.100 0.150 0.000 0.846 158 G HN 0.587 nan 8.290 nan 0.000 0.555 159 R N 0.942 121.531 120.500 0.150 0.000 2.807 159 R HA 0.596 4.931 4.340 -0.007 0.000 0.276 159 R C 0.036 176.551 176.300 0.359 0.000 0.979 159 R CA -0.852 55.389 56.100 0.234 0.000 0.928 159 R CB 1.997 32.447 30.300 0.249 0.000 1.191 159 R HN 0.679 nan 8.270 nan 0.000 0.471 160 A N 1.832 124.805 122.820 0.255 0.000 2.561 160 A HA 0.005 4.321 4.320 -0.007 0.000 0.234 160 A C 0.361 178.041 177.584 0.160 0.000 1.055 160 A CA 0.314 52.458 52.037 0.178 0.000 0.756 160 A CB -0.122 18.943 19.000 0.109 0.000 0.986 160 A HN 0.959 nan 8.150 nan 0.000 0.505 161 N N -0.119 118.625 118.700 0.073 0.000 2.965 161 N HA -0.206 4.530 4.740 -0.007 0.000 0.232 161 N C 0.063 175.499 175.510 -0.123 0.000 0.913 161 N CA 2.200 55.210 53.050 -0.067 0.000 0.981 161 N CB -1.530 36.841 38.487 -0.194 0.000 1.077 161 N HN 0.851 nan 8.380 nan 0.000 0.589 162 W N 1.771 123.097 121.300 0.043 0.000 3.290 162 W HA 0.398 5.053 4.660 -0.008 0.000 0.287 162 W C 2.012 178.593 176.519 0.103 0.000 1.288 162 W CA 0.501 57.888 57.345 0.071 0.000 1.725 162 W CB -0.246 29.287 29.460 0.121 0.000 1.103 162 W HN 0.300 nan 8.180 nan 0.000 0.670 163 G N 2.117 111.088 108.800 0.285 0.000 2.896 163 G HA2 -0.499 3.457 3.960 -0.007 0.000 0.412 163 G HA3 -0.499 3.457 3.960 -0.007 0.000 0.412 163 G C 1.562 176.517 174.900 0.091 0.000 0.986 163 G CA 2.393 47.665 45.100 0.287 0.000 0.812 163 G HN 0.412 nan 8.290 nan 0.000 0.907 164 A N -1.483 121.238 122.820 -0.165 0.000 1.908 164 A HA -0.004 4.311 4.320 -0.007 0.000 0.218 164 A C 2.260 179.642 177.584 -0.337 0.000 1.181 164 A CA 2.460 53.997 52.037 -0.833 0.000 0.627 164 A CB -0.654 17.907 19.000 -0.731 0.000 0.818 164 A HN 1.051 nan 8.150 nan 0.000 0.445 165 Y N 0.521 120.740 120.300 -0.135 0.000 2.114 165 Y HA -0.109 4.437 4.550 -0.007 0.000 0.284 165 Y C 2.697 178.616 175.900 0.032 0.000 1.143 165 Y CA 1.496 59.594 58.100 -0.003 0.000 1.135 165 Y CB -0.581 37.973 38.460 0.157 0.000 0.980 165 Y HN 0.309 nan 8.280 nan 0.000 0.499 166 A N -0.692 122.248 122.820 0.199 0.000 1.902 166 A HA -0.204 4.112 4.320 -0.007 0.000 0.217 166 A C 2.221 179.845 177.584 0.067 0.000 1.181 166 A CA 2.374 54.475 52.037 0.107 0.000 0.623 166 A CB -1.401 17.725 19.000 0.210 0.000 0.818 166 A HN 0.524 nan 8.150 nan 0.000 0.443 167 T N 0.575 115.110 114.554 -0.032 0.000 2.720 167 T HA -0.175 4.171 4.350 -0.007 0.000 0.268 167 T C 2.322 176.976 174.700 -0.077 0.000 1.037 167 T CA 2.098 64.152 62.100 -0.077 0.000 1.144 167 T CB -0.471 68.300 68.868 -0.162 0.000 0.864 167 T HN 0.816 nan 8.240 nan 0.000 0.444 168 S N 1.208 116.800 115.700 -0.180 0.000 2.402 168 S HA -0.033 4.433 4.470 -0.007 0.000 0.229 168 S C 1.944 176.447 174.600 -0.161 0.000 1.021 168 S CA 0.559 58.653 58.200 -0.176 0.000 0.974 168 S CB -0.176 62.900 63.200 -0.207 0.000 0.800 168 S HN 0.220 nan 8.310 nan 0.000 0.484 169 K N 0.548 120.823 120.400 -0.208 0.000 2.167 169 K HA 0.204 4.520 4.320 -0.007 0.000 0.203 169 K C 1.593 178.109 176.600 -0.141 0.000 1.052 169 K CA 0.593 56.743 56.287 -0.229 0.000 0.956 169 K CB -0.753 31.521 32.500 -0.377 0.000 0.735 169 K HN 0.451 nan 8.250 nan 0.000 0.451 170 F N 1.733 121.579 119.950 -0.173 0.000 2.102 170 F HA -0.196 4.326 4.527 -0.008 0.000 0.298 170 F C 2.456 178.176 175.800 -0.133 0.000 1.105 170 F CA 1.453 59.376 58.000 -0.129 0.000 1.239 170 F CB -0.677 38.267 39.000 -0.093 0.000 0.991 170 F HN 0.016 nan 8.300 nan 0.000 0.474 171 A N -0.576 122.273 122.820 0.049 0.000 1.908 171 A HA -0.229 4.087 4.320 -0.007 0.000 0.218 171 A C 2.233 179.739 177.584 -0.130 0.000 1.181 171 A CA 2.446 54.458 52.037 -0.042 0.000 0.627 171 A CB -1.387 17.579 19.000 -0.057 0.000 0.818 171 A HN 0.377 nan 8.150 nan 0.000 0.445 172 T N 0.044 114.503 114.554 -0.158 0.000 2.652 172 T HA -0.153 4.193 4.350 -0.007 0.000 0.267 172 T C 1.834 176.356 174.700 -0.295 0.000 1.039 172 T CA 1.552 63.507 62.100 -0.242 0.000 1.153 172 T CB -0.302 68.471 68.868 -0.157 0.000 0.863 172 T HN 0.521 nan 8.240 nan 0.000 0.428 173 E N 0.928 120.994 120.200 -0.223 0.000 2.085 173 E HA -0.032 4.313 4.350 -0.007 0.000 0.194 173 E C 1.608 178.094 176.600 -0.190 0.000 0.994 173 E CA 0.694 56.966 56.400 -0.213 0.000 0.801 173 E CB -0.818 28.731 29.700 -0.251 0.000 0.743 173 E HN 0.530 nan 8.360 nan 0.000 0.453 178 V N 2.049 121.945 119.914 -0.030 0.000 2.255 178 V HA -0.269 3.847 4.120 -0.007 0.000 0.247 178 V C 2.203 178.324 176.094 0.046 0.000 1.051 178 V CA 2.201 64.497 62.300 -0.007 0.000 1.018 178 V CB -0.560 31.249 31.823 -0.023 0.000 0.641 178 V HN 0.260 nan 8.190 nan 0.000 0.445 179 L N 0.041 121.322 121.223 0.097 0.000 2.042 179 L HA -0.202 4.134 4.340 -0.007 0.000 0.210 179 L C 2.724 179.751 176.870 0.261 0.000 1.076 179 L CA 1.704 56.687 54.840 0.238 0.000 0.749 179 L CB -0.808 41.427 42.059 0.293 0.000 0.893 179 L HN 0.370 nan 8.230 nan 0.000 0.432 180 A N -0.341 122.577 122.820 0.164 0.000 1.908 180 A HA -0.294 4.022 4.320 -0.007 0.000 0.218 180 A C 2.015 179.660 177.584 0.102 0.000 1.181 180 A CA 2.188 54.308 52.037 0.138 0.000 0.627 180 A CB -0.639 18.411 19.000 0.083 0.000 0.818 180 A HN 0.428 nan 8.150 nan 0.000 0.445 181 D N -0.473 119.959 120.400 0.054 0.000 2.117 181 D HA -0.125 4.511 4.640 -0.007 0.000 0.198 181 D C 1.937 178.224 176.300 -0.021 0.000 0.982 181 D CA 1.483 55.490 54.000 0.012 0.000 0.828 181 D CB -0.228 40.569 40.800 -0.006 0.000 0.967 181 D HN 0.617 nan 8.370 nan 0.000 0.464 182 E N -1.336 118.834 120.200 -0.049 0.000 2.150 182 E HA -0.169 4.177 4.350 -0.007 0.000 0.193 182 E C 0.974 177.332 176.600 -0.403 0.000 0.985 182 E CA 0.708 56.967 56.400 -0.236 0.000 0.814 182 E CB -0.036 29.471 29.700 -0.321 0.000 0.752 182 E HN 0.475 nan 8.360 nan 0.000 0.466 183 Y N 0.830 121.145 120.300 0.026 0.000 2.555 183 Y HA 0.055 4.601 4.550 -0.007 0.000 0.259 183 Y C 2.028 177.937 175.900 0.014 0.000 1.179 183 Y CA -0.143 57.970 58.100 0.022 0.000 1.230 183 Y CB 0.154 38.631 38.460 0.029 0.000 1.146 183 Y HN 0.063 nan 8.280 nan 0.000 0.526 184 Q N -0.452 119.404 119.800 0.092 0.000 2.226 184 Q HA -0.163 4.173 4.340 -0.007 0.000 0.204 184 Q C 0.582 176.611 176.000 0.048 0.000 0.975 184 Q CA 1.653 57.495 55.803 0.065 0.000 0.866 184 Q CB -0.216 28.544 28.738 0.036 0.000 0.915 184 Q HN 0.190 nan 8.270 nan 0.000 0.440 185 N N 0.305 119.026 118.700 0.035 0.000 2.268 185 N HA 0.166 4.902 4.740 -0.007 0.000 0.204 185 N C -0.350 175.186 175.510 0.043 0.000 1.124 185 N CA 0.137 53.203 53.050 0.026 0.000 0.838 185 N CB 0.485 38.975 38.487 0.006 0.000 0.994 185 N HN 0.251 nan 8.380 nan 0.000 0.489 186 R N -0.844 119.706 120.500 0.083 0.000 3.006 186 R HA 0.313 4.649 4.340 -0.007 0.000 0.235 186 R C 1.167 177.516 176.300 0.080 0.000 1.362 186 R CA -0.439 55.723 56.100 0.104 0.000 1.067 186 R CB 0.435 30.856 30.300 0.201 0.000 1.396 186 R HN 0.019 nan 8.270 nan 0.000 0.504 187 S N -0.102 115.633 115.700 0.058 0.000 2.561 187 S HA -0.015 4.451 4.470 -0.007 0.000 0.225 187 S C 0.655 175.248 174.600 -0.011 0.000 0.977 187 S CA 0.213 58.421 58.200 0.014 0.000 0.926 187 S CB -0.099 63.100 63.200 -0.002 0.000 0.769 187 S HN 0.305 nan 8.310 nan 0.000 0.533 188 L N 3.604 124.826 121.223 -0.002 0.000 2.289 188 L HA 0.499 4.834 4.340 -0.007 0.000 0.285 188 L C -0.053 176.812 176.870 -0.008 0.000 1.049 188 L CA -0.839 53.963 54.840 -0.063 0.000 0.804 188 L CB 1.220 43.150 42.059 -0.216 0.000 1.195 188 L HN 0.311 nan 8.230 nan 0.000 0.428 189 R N 4.183 124.662 120.500 -0.034 0.000 2.604 189 R HA 0.839 5.175 4.340 -0.007 0.000 0.287 189 R C -1.703 174.603 176.300 0.009 0.000 0.970 189 R CA -0.908 55.192 56.100 -0.000 0.000 0.946 189 R CB 1.495 31.778 30.300 -0.029 0.000 1.127 189 R HN 0.393 nan 8.270 nan 0.000 0.473 190 V N 2.544 122.501 119.914 0.071 0.000 2.569 190 V HA 0.474 4.589 4.120 -0.007 0.000 0.301 190 V C -0.800 175.388 176.094 0.156 0.000 1.044 190 V CA -0.886 61.491 62.300 0.128 0.000 0.874 190 V CB 1.603 33.544 31.823 0.197 0.000 1.002 190 V HN 0.897 nan 8.190 nan 0.000 0.424 191 N N 1.572 120.385 118.700 0.188 0.000 2.853 191 N HA 0.617 5.352 4.740 -0.007 0.000 0.258 191 N C -1.598 174.052 175.510 0.235 0.000 1.444 191 N CA -0.372 52.798 53.050 0.200 0.000 0.837 191 N CB 2.303 40.971 38.487 0.301 0.000 1.489 191 N HN 0.558 nan 8.380 nan 0.000 0.529 192 C N 0.847 120.252 119.300 0.175 0.000 2.614 192 C HA 0.672 5.127 4.460 -0.007 0.000 0.320 192 C C -0.041 175.036 174.990 0.146 0.000 1.200 192 C CA -0.486 58.626 59.018 0.156 0.000 1.700 192 C CB 0.807 28.585 27.740 0.062 0.000 2.275 192 C HN 0.507 nan 8.230 nan 0.000 0.492 193 I N 2.930 123.555 120.570 0.092 0.000 2.465 193 I HA 0.301 4.466 4.170 -0.007 0.000 0.291 193 I C -0.636 175.506 176.117 0.042 0.000 1.014 193 I CA -0.185 61.136 61.300 0.035 0.000 1.093 193 I CB 1.615 39.505 38.000 -0.183 0.000 1.267 193 I HN 0.607 nan 8.210 nan 0.000 0.431 194 N N 8.585 127.310 118.700 0.040 0.000 2.501 194 N HA 0.341 5.077 4.740 -0.007 0.000 0.245 194 N C -1.933 173.621 175.510 0.074 0.000 0.974 194 N CA -2.389 50.685 53.050 0.039 0.000 0.941 194 N CB 1.475 39.961 38.487 -0.002 0.000 1.122 194 N HN 0.213 nan 8.380 nan 0.000 0.507 195 P HA 0.098 nan 4.420 nan 0.000 0.223 195 P C 0.485 177.849 177.300 0.106 0.000 1.151 195 P CA 0.850 64.051 63.100 0.169 0.000 0.787 195 P CB -0.091 31.743 31.700 0.223 0.000 0.788 196 G N -0.690 108.158 108.800 0.079 0.000 2.795 196 G HA2 0.012 3.968 3.960 -0.007 0.000 0.664 196 G HA3 0.012 3.968 3.960 -0.007 0.000 0.664 196 G C 0.139 175.078 174.900 0.065 0.000 1.381 196 G CA -0.703 44.428 45.100 0.052 0.000 0.853 196 G HN 0.396 nan 8.290 nan 0.000 0.545 197 G N 0.211 109.036 108.800 0.042 0.000 2.255 197 G HA2 0.565 4.521 3.960 -0.007 0.000 0.267 197 G HA3 0.565 4.521 3.960 -0.007 0.000 0.267 197 G C 0.235 175.153 174.900 0.031 0.000 1.177 197 G CA 1.289 46.412 45.100 0.037 0.000 1.027 197 G HN 1.177 nan 8.290 nan 0.000 0.437 198 T N 2.227 116.812 114.554 0.051 0.000 2.893 198 T HA 0.330 4.676 4.350 -0.007 0.000 0.293 198 T C 0.329 175.047 174.700 0.030 0.000 1.027 198 T CA -0.815 61.305 62.100 0.033 0.000 0.988 198 T CB 1.834 70.725 68.868 0.038 0.000 1.043 198 T HN 0.552 nan 8.240 nan 0.000 0.461 199 R N 2.929 123.436 120.500 0.011 0.000 2.488 199 R HA 0.269 4.605 4.340 -0.007 0.000 0.306 199 R C 0.027 176.330 176.300 0.005 0.000 1.271 199 R CA 0.236 56.341 56.100 0.008 0.000 1.022 199 R CB -0.710 29.588 30.300 -0.004 0.000 1.054 199 R HN 0.865 nan 8.270 nan 0.000 0.500 200 T N -0.748 113.818 114.554 0.020 0.000 2.812 200 T HA 0.361 4.707 4.350 -0.007 0.000 0.294 200 T C 0.157 174.870 174.700 0.021 0.000 1.159 200 T CA -0.685 61.423 62.100 0.014 0.000 1.008 200 T CB 1.344 70.225 68.868 0.021 0.000 1.289 200 T HN 0.378 nan 8.240 nan 0.000 0.514 204 A N 0.427 123.298 122.820 0.086 0.000 1.972 204 A HA -0.009 4.307 4.320 -0.007 0.000 0.219 204 A C 1.842 179.444 177.584 0.031 0.000 1.169 204 A CA 2.021 54.098 52.037 0.068 0.000 0.635 204 A CB -0.612 18.409 19.000 0.035 0.000 0.810 204 A HN 0.334 nan 8.150 nan 0.000 0.446 205 S N -0.329 115.366 115.700 -0.009 0.000 2.406 205 S HA 0.053 4.519 4.470 -0.007 0.000 0.228 205 S C 2.224 176.734 174.600 -0.149 0.000 1.020 205 S CA 0.971 59.130 58.200 -0.068 0.000 0.965 205 S CB -0.294 62.861 63.200 -0.075 0.000 0.798 205 S HN 0.772 nan 8.310 nan 0.000 0.488 206 A N 0.247 122.970 122.820 -0.162 0.000 1.968 206 A HA 0.204 4.519 4.320 -0.007 0.000 0.217 206 A C 0.453 177.666 177.584 -0.619 0.000 1.169 206 A CA 0.808 52.589 52.037 -0.428 0.000 0.638 206 A CB -0.175 18.666 19.000 -0.266 0.000 0.812 206 A HN 0.437 nan 8.150 nan 0.000 0.446 207 F N -0.509 119.398 119.950 -0.073 0.000 2.660 207 F HA 0.324 4.847 4.527 -0.008 0.000 0.352 207 F C -1.812 173.966 175.800 -0.036 0.000 1.257 207 F CA -1.918 56.056 58.000 -0.043 0.000 1.200 207 F CB 1.608 40.617 39.000 0.015 0.000 1.473 207 F HN 0.040 nan 8.300 nan 0.000 0.561 208 P HA -0.138 nan 4.420 nan 0.000 0.222 208 P C 1.299 178.629 177.300 0.050 0.000 1.147 208 P CA 1.410 64.530 63.100 0.033 0.000 0.790 208 P CB -0.033 31.657 31.700 -0.016 0.000 0.780 209 T N -4.532 110.068 114.554 0.077 0.000 3.086 209 T HA 0.109 4.455 4.350 -0.007 0.000 0.250 209 T C 0.636 175.373 174.700 0.061 0.000 1.074 209 T CA -0.354 61.782 62.100 0.059 0.000 0.988 209 T CB -0.292 68.608 68.868 0.053 0.000 0.988 209 T HN 0.093 nan 8.240 nan 0.000 0.530 210 E N 1.893 122.146 120.200 0.088 0.000 2.373 210 E HA 0.099 4.445 4.350 -0.007 0.000 0.267 210 E C -0.789 175.823 176.600 0.021 0.000 1.032 210 E CA -0.548 55.876 56.400 0.039 0.000 0.889 210 E CB 0.484 30.201 29.700 0.028 0.000 0.984 210 E HN 0.167 nan 8.360 nan 0.000 0.425 211 D N 5.298 125.697 120.400 -0.001 0.000 2.352 211 D HA 0.113 4.749 4.640 -0.007 0.000 0.245 211 D C -1.893 174.403 176.300 -0.007 0.000 1.224 211 D CA -2.359 51.640 54.000 -0.002 0.000 0.879 211 D CB 1.398 42.194 40.800 -0.006 0.000 1.057 211 D HN 0.241 nan 8.370 nan 0.000 0.491 212 P HA -0.105 nan 4.420 nan 0.000 0.222 212 P C 1.104 178.400 177.300 -0.007 0.000 1.147 212 P CA 0.695 63.795 63.100 -0.001 0.000 0.790 212 P CB 0.304 32.008 31.700 0.007 0.000 0.780 213 Q N -0.205 119.590 119.800 -0.007 0.000 2.437 213 Q HA -0.067 4.269 4.340 -0.007 0.000 0.210 213 Q C 1.442 177.435 176.000 -0.012 0.000 0.972 213 Q CA 1.041 56.839 55.803 -0.008 0.000 0.903 213 Q CB -0.308 28.426 28.738 -0.006 0.000 0.967 213 Q HN 0.431 nan 8.270 nan 0.000 0.486 214 K N -0.056 120.335 120.400 -0.016 0.000 2.444 214 K HA 0.163 4.479 4.320 -0.007 0.000 0.193 214 K C 0.421 177.006 176.600 -0.026 0.000 1.024 214 K CA 0.044 56.318 56.287 -0.022 0.000 1.077 214 K CB 0.404 32.887 32.500 -0.028 0.000 0.833 214 K HN 0.092 nan 8.250 nan 0.000 0.517 215 L N 1.169 122.379 121.223 -0.023 0.000 2.352 215 L HA 0.276 4.611 4.340 -0.007 0.000 0.269 215 L C 0.328 177.190 176.870 -0.013 0.000 1.034 215 L CA -1.150 53.677 54.840 -0.021 0.000 0.806 215 L CB 0.907 42.956 42.059 -0.017 0.000 1.244 215 L HN -0.130 nan 8.230 nan 0.000 0.447 216 K N 0.913 121.307 120.400 -0.011 0.000 2.258 216 K HA 0.255 4.571 4.320 -0.007 0.000 0.264 216 K C 0.081 176.676 176.600 -0.008 0.000 1.007 216 K CA -0.219 56.063 56.287 -0.008 0.000 0.941 216 K CB 1.066 33.564 32.500 -0.004 0.000 0.966 216 K HN 0.746 nan 8.250 nan 0.000 0.480 217 T N -1.500 113.046 114.554 -0.013 0.000 2.847 217 T HA 0.236 4.582 4.350 -0.007 0.000 0.279 217 T C -1.798 172.882 174.700 -0.034 0.000 0.984 217 T CA -1.762 60.325 62.100 -0.022 0.000 0.988 217 T CB 0.990 69.843 68.868 -0.025 0.000 1.040 217 T HN 0.138 nan 8.240 nan 0.000 0.528 218 P HA -0.045 nan 4.420 nan 0.000 0.216 218 P C 1.659 178.895 177.300 -0.107 0.000 1.150 218 P CA 1.510 64.551 63.100 -0.099 0.000 0.837 218 P CB -0.360 31.266 31.700 -0.124 0.000 0.786 219 A N 0.143 122.918 122.820 -0.075 0.000 1.908 219 A HA -0.235 4.081 4.320 -0.007 0.000 0.218 219 A C 1.960 179.527 177.584 -0.029 0.000 1.181 219 A CA 2.094 54.099 52.037 -0.054 0.000 0.627 219 A CB -1.427 17.555 19.000 -0.030 0.000 0.818 219 A HN 0.116 nan 8.150 nan 0.000 0.445 220 D N 0.017 120.405 120.400 -0.019 0.000 2.218 220 D HA -0.035 4.601 4.640 -0.007 0.000 0.204 220 D C 1.282 177.587 176.300 0.008 0.000 0.976 220 D CA 1.238 55.236 54.000 -0.003 0.000 0.853 220 D CB -0.374 40.423 40.800 -0.004 0.000 0.939 220 D HN 0.754 nan 8.370 nan 0.000 0.481 224 L N -0.638 120.652 121.223 0.111 0.000 2.093 224 L HA 0.006 4.342 4.340 -0.007 0.000 0.208 224 L C 2.162 179.068 176.870 0.061 0.000 1.085 224 L CA 1.896 56.741 54.840 0.008 0.000 0.755 224 L CB -0.764 41.244 42.059 -0.086 0.000 0.904 224 L HN 0.128 nan 8.230 nan 0.000 0.435 225 Y N -0.776 119.580 120.300 0.095 0.000 2.181 225 Y HA -0.246 4.300 4.550 -0.006 0.000 0.288 225 Y C 2.359 178.429 175.900 0.284 0.000 1.146 225 Y CA 1.802 59.997 58.100 0.158 0.000 1.164 225 Y CB -0.353 38.136 38.460 0.048 0.000 0.982 225 Y HN 0.136 nan 8.280 nan 0.000 0.515 226 L N -2.144 119.306 121.223 0.377 0.000 2.027 226 L HA -0.230 4.106 4.340 -0.007 0.000 0.206 226 L C 2.280 179.281 176.870 0.218 0.000 1.074 226 L CA 1.414 56.441 54.840 0.312 0.000 0.745 226 L CB -0.722 41.425 42.059 0.147 0.000 0.898 226 L HN 0.395 nan 8.230 nan 0.000 0.433 227 W N 1.032 122.283 121.300 -0.080 0.000 2.318 227 W HA -0.180 4.475 4.660 -0.008 0.000 0.313 227 W C 1.309 177.632 176.519 -0.327 0.000 1.221 227 W CA 1.110 58.157 57.345 -0.496 0.000 1.266 227 W CB -0.280 28.672 29.460 -0.845 0.000 1.150 227 W HN -0.116 nan 8.180 nan 0.000 0.496 231 D N -0.019 120.306 120.400 -0.125 0.000 2.309 231 D HA -0.033 4.603 4.640 -0.007 0.000 0.212 231 D C 1.495 177.694 176.300 -0.169 0.000 0.968 231 D CA 0.826 54.748 54.000 -0.129 0.000 0.882 231 D CB 0.234 41.000 40.800 -0.057 0.000 0.918 231 D HN 0.380 nan 8.370 nan 0.000 0.503 232 D N -0.450 119.831 120.400 -0.199 0.000 2.348 232 D HA -0.061 4.574 4.640 -0.007 0.000 0.216 232 D C 1.452 177.485 176.300 -0.444 0.000 0.970 232 D CA 0.602 54.490 54.000 -0.187 0.000 0.889 232 D CB 0.003 40.817 40.800 0.022 0.000 0.912 232 D HN 0.235 nan 8.370 nan 0.000 0.524 233 S N -0.759 114.438 115.700 -0.838 0.000 2.568 233 S HA 0.194 4.659 4.470 -0.007 0.000 0.232 233 S C 1.431 175.740 174.600 -0.485 0.000 0.975 233 S CA -0.582 56.984 58.200 -1.056 0.000 0.949 233 S CB 0.386 62.460 63.200 -1.877 0.000 0.829 233 S HN 0.024 nan 8.310 nan 0.000 0.479 234 R N 1.454 121.773 120.500 -0.301 0.000 2.200 234 R HA 0.078 4.414 4.340 -0.007 0.000 0.234 234 R C 1.467 177.709 176.300 -0.097 0.000 1.127 234 R CA 1.075 57.072 56.100 -0.172 0.000 0.989 234 R CB -0.164 30.065 30.300 -0.119 0.000 0.869 234 R HN 0.425 nan 8.270 nan 0.000 0.459 235 R N 0.216 120.676 120.500 -0.068 0.000 2.466 235 R HA 0.120 4.456 4.340 -0.007 0.000 0.279 235 R C -0.385 175.933 176.300 0.030 0.000 0.976 235 R CA 0.049 56.145 56.100 -0.008 0.000 1.081 235 R CB 0.535 30.842 30.300 0.012 0.000 1.215 235 R HN -0.143 nan 8.270 nan 0.000 0.546 236 K N 0.898 121.311 120.400 0.022 0.000 2.274 236 K HA 0.346 4.662 4.320 -0.007 0.000 0.262 236 K C -0.514 176.148 176.600 0.103 0.000 0.961 236 K CA -0.194 56.166 56.287 0.122 0.000 0.833 236 K CB 2.301 34.950 32.500 0.248 0.000 1.102 236 K HN -0.174 nan 8.250 nan 0.000 0.436 237 T N 0.130 114.747 114.554 0.104 0.000 2.889 237 T HA 0.619 4.964 4.350 -0.007 0.000 0.315 237 T C -0.621 174.113 174.700 0.056 0.000 1.291 237 T CA 0.526 62.676 62.100 0.084 0.000 1.028 237 T CB 1.184 70.091 68.868 0.065 0.000 1.235 237 T HN 0.863 nan 8.240 nan 0.000 0.491 241 F N 2.721 122.653 119.950 -0.030 0.000 2.450 241 F HA 0.601 5.123 4.527 -0.008 0.000 0.332 241 F C 0.531 176.292 175.800 -0.066 0.000 1.093 241 F CA -0.787 57.183 58.000 -0.050 0.000 1.003 241 F CB 1.300 40.277 39.000 -0.037 0.000 1.151 241 F HN 0.368 nan 8.300 nan 0.000 0.474 242 D N 1.374 121.844 120.400 0.117 0.000 2.233 242 D HA 0.395 5.030 4.640 -0.007 0.000 0.240 242 D C 0.658 176.977 176.300 0.031 0.000 1.074 242 D CA -0.136 53.890 54.000 0.044 0.000 0.838 242 D CB 1.954 42.758 40.800 0.006 0.000 1.124 242 D HN 0.610 nan 8.370 nan 0.000 0.475 243 A N 3.060 125.899 122.820 0.033 0.000 2.014 243 A HA -0.110 4.205 4.320 -0.007 0.000 0.218 243 A C 0.842 178.430 177.584 0.007 0.000 1.163 243 A CA 1.029 53.083 52.037 0.028 0.000 0.652 243 A CB 0.024 19.087 19.000 0.104 0.000 0.808 243 A HN 0.558 nan 8.150 nan 0.000 0.449 244 Q N -0.423 119.381 119.800 0.007 0.000 2.849 244 Q HA 0.181 4.517 4.340 -0.007 0.000 0.289 244 Q C -2.011 173.979 176.000 -0.017 0.000 1.012 244 Q CA -1.803 53.995 55.803 -0.009 0.000 0.899 244 Q CB 1.179 29.917 28.738 0.000 0.000 1.235 244 Q HN 0.385 nan 8.270 nan 0.000 0.457 245 P HA -0.133 nan 4.420 nan 0.000 0.220 245 P C 0.932 178.216 177.300 -0.026 0.000 1.148 245 P CA 1.040 64.123 63.100 -0.027 0.000 0.803 245 P CB 0.255 31.933 31.700 -0.036 0.000 0.782 246 G N -0.490 108.293 108.800 -0.028 0.000 3.314 246 G HA2 0.021 3.977 3.960 -0.007 0.000 0.238 246 G HA3 0.021 3.977 3.960 -0.007 0.000 0.238 246 G C 0.484 175.373 174.900 -0.019 0.000 1.184 246 G CA -0.322 44.764 45.100 -0.023 0.000 0.806 246 G HN 0.217 nan 8.290 nan 0.000 0.536 247 R N 0.666 121.155 120.500 -0.019 0.000 2.437 247 R HA 0.359 4.695 4.340 -0.007 0.000 0.310 247 R C -0.324 175.965 176.300 -0.018 0.000 0.955 247 R CA -0.771 55.317 56.100 -0.019 0.000 0.851 247 R CB 0.966 31.254 30.300 -0.020 0.000 1.161 247 R HN 0.035 nan 8.270 nan 0.000 0.446 248 K N 5.516 125.906 120.400 -0.017 0.000 2.383 248 K HA 0.172 4.488 4.320 -0.007 0.000 0.286 248 K C -2.095 174.498 176.600 -0.013 0.000 1.051 248 K CA -1.340 54.940 56.287 -0.012 0.000 0.974 248 K CB 0.621 33.117 32.500 -0.008 0.000 0.968 248 K HN 0.348 nan 8.250 nan 0.000 0.475 249 P HA 0.121 nan 4.420 nan 0.000 0.266 249 P C -0.245 177.071 177.300 0.027 0.000 1.195 249 P CA 0.169 63.271 63.100 0.005 0.000 0.768 249 P CB 0.935 32.636 31.700 0.002 0.000 0.838 250 G N 1.601 110.417 108.800 0.026 0.000 2.331 250 G HA2 -0.072 3.883 3.960 -0.007 0.000 0.402 250 G HA3 -0.072 3.883 3.960 -0.007 0.000 0.402 250 G C -0.945 173.781 174.900 -0.290 0.000 1.275 250 G CA -0.874 44.247 45.100 0.035 0.000 1.003 250 G HN 0.667 nan 8.290 nan 0.000 0.500 251 I N 1.349 121.683 120.570 -0.393 0.000 2.752 251 I HA 0.440 4.606 4.170 -0.007 0.000 0.287 251 I C 1.297 177.248 176.117 -0.277 0.000 1.188 251 I CA 0.133 61.084 61.300 -0.582 0.000 1.427 251 I CB 0.676 38.534 38.000 -0.237 0.000 1.365 251 I HN 1.202 nan 8.210 nan 0.000 0.585 252 A N 7.495 130.162 122.820 -0.256 0.000 2.488 252 A HA 0.262 4.578 4.320 -0.007 0.000 0.249 252 A C -0.178 177.356 177.584 -0.083 0.000 1.083 252 A CA -0.081 51.876 52.037 -0.134 0.000 0.768 252 A CB 0.318 19.252 19.000 -0.109 0.000 1.017 252 A HN 0.844 nan 8.150 nan 0.000 0.496 253 Q N 0.000 119.768 119.800 -0.054 0.000 2.315 253 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 253 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 253 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 253 Q HN 0.000 nan 8.270 nan 0.000 0.481