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 2fyk_1_A DATA FIRST_RESID 2 DATA SEQUENCE LGLKTSIIGR RVIYFQEITS TNEFAKTSYL EEGTVIVADK QTXGHGRLNR DATA SEQUENCE KWESPEGGLW LSIVLSPKVP QKDLPKIVFL GAVGVVETLK EFSIDGRIKW DATA SEQUENCE PNDVLVNYKK IAGVLVEGKG DKIVLGIGLN VNNKVPNGAT SXKLELGSEV DATA SEQUENCE PLLSVFRSLI TNLDRLYLNF LKNPXDILNL VRDNXILGVR VKILGDGSFE DATA SEQUENCE GIAEDIDDFG RLIIRLDSGE VKKVIYGDVS LRFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.890 176.870 0.033 0.000 1.165 2 L CA 0.000 54.848 54.840 0.013 0.000 0.813 2 L CB 0.000 42.080 42.059 0.034 0.000 0.961 3 G N 2.557 111.374 108.800 0.029 0.000 2.273 3 G HA2 -0.268 3.699 3.960 0.012 0.000 0.280 3 G HA3 -0.268 3.699 3.960 0.012 0.000 0.280 3 G C 0.120 175.045 174.900 0.041 0.000 1.047 3 G CA 0.350 45.468 45.100 0.030 0.000 0.869 3 G HN 0.203 nan 8.290 nan 0.000 0.502 4 L N -0.664 120.592 121.223 0.056 0.000 2.456 4 L HA 0.263 4.610 4.340 0.012 0.000 0.272 4 L C 1.256 178.151 176.870 0.042 0.000 1.189 4 L CA 0.002 54.878 54.840 0.060 0.000 0.846 4 L CB 0.561 42.669 42.059 0.083 0.000 1.111 4 L HN -0.003 nan 8.230 nan 0.000 0.475 5 K N 1.087 121.506 120.400 0.033 0.000 2.478 5 K HA 0.151 4.479 4.320 0.012 0.000 0.205 5 K C 0.351 176.967 176.600 0.027 0.000 1.033 5 K CA -0.057 56.247 56.287 0.027 0.000 1.091 5 K CB 0.410 32.923 32.500 0.021 0.000 0.844 5 K HN 0.738 nan 8.250 nan 0.000 0.507 6 T N -1.894 112.677 114.554 0.028 0.000 2.860 6 T HA 0.188 4.546 4.350 0.012 0.000 0.299 6 T C 1.369 176.093 174.700 0.040 0.000 1.045 6 T CA -0.289 61.829 62.100 0.030 0.000 1.071 6 T CB 1.453 70.335 68.868 0.022 0.000 0.985 6 T HN -0.116 nan 8.240 nan 0.000 0.537 7 S N 0.438 116.168 115.700 0.050 0.000 2.371 7 S HA 0.181 4.659 4.470 0.012 0.000 0.221 7 S C 1.598 176.241 174.600 0.072 0.000 1.036 7 S CA 0.293 58.528 58.200 0.057 0.000 0.965 7 S CB -0.304 62.931 63.200 0.058 0.000 0.845 7 S HN 0.708 nan 8.310 nan 0.000 0.475 8 I N -0.053 120.574 120.570 0.095 0.000 3.650 8 I HA 0.265 4.442 4.170 0.012 0.000 0.261 8 I C -0.212 175.945 176.117 0.067 0.000 1.154 8 I CA 0.052 61.417 61.300 0.109 0.000 1.418 8 I CB 0.207 38.329 38.000 0.204 0.000 1.539 8 I HN 0.029 nan 8.210 nan 0.000 0.449 9 I N 2.718 123.317 120.570 0.047 0.000 2.494 9 I HA 0.148 4.326 4.170 0.012 0.000 0.289 9 I C 0.969 177.087 176.117 0.002 0.000 1.106 9 I CA 0.707 61.998 61.300 -0.014 0.000 1.369 9 I CB 0.171 38.133 38.000 -0.064 0.000 1.410 9 I HN 0.578 nan 8.210 nan 0.000 0.523 10 G N 5.186 114.001 108.800 0.026 0.000 2.168 10 G HA2 -0.217 3.751 3.960 0.012 0.000 0.197 10 G HA3 -0.217 3.751 3.960 0.012 0.000 0.197 10 G C 1.076 176.021 174.900 0.074 0.000 0.997 10 G CA -0.319 44.818 45.100 0.061 0.000 0.658 10 G HN 0.626 nan 8.290 nan 0.000 0.513 11 R N -0.350 120.188 120.500 0.063 0.000 2.127 11 R HA 0.028 4.375 4.340 0.012 0.000 0.238 11 R C 1.139 177.480 176.300 0.068 0.000 1.134 11 R CA 1.221 57.358 56.100 0.061 0.000 0.975 11 R CB 0.001 30.336 30.300 0.058 0.000 0.865 11 R HN 0.404 nan 8.270 nan 0.000 0.447 12 R N -0.431 120.116 120.500 0.080 0.000 2.698 12 R HA 0.464 4.811 4.340 0.012 0.000 0.275 12 R C -1.534 174.834 176.300 0.113 0.000 1.001 12 R CA -0.678 55.473 56.100 0.086 0.000 0.896 12 R CB 2.961 33.311 30.300 0.083 0.000 1.218 12 R HN -0.172 nan 8.270 nan 0.000 0.462 13 V N 3.728 123.711 119.914 0.114 0.000 2.623 13 V HA 0.465 4.592 4.120 0.012 0.000 0.304 13 V C -0.537 175.619 176.094 0.105 0.000 1.054 13 V CA -0.657 61.730 62.300 0.144 0.000 0.882 13 V CB 2.176 34.100 31.823 0.168 0.000 1.002 13 V HN 0.607 nan 8.190 nan 0.000 0.424 14 I N 5.176 125.822 120.570 0.127 0.000 2.354 14 I HA 0.392 4.569 4.170 0.012 0.000 0.286 14 I C -0.921 175.241 176.117 0.074 0.000 1.007 14 I CA -0.628 60.698 61.300 0.042 0.000 1.167 14 I CB 1.129 39.168 38.000 0.066 0.000 1.320 14 I HN 0.699 nan 8.210 nan 0.000 0.458 15 Y N 7.826 128.029 120.300 -0.162 0.000 2.342 15 Y HA 0.623 5.180 4.550 0.011 0.000 0.334 15 Y C -1.525 174.236 175.900 -0.231 0.000 1.067 15 Y CA -0.556 57.489 58.100 -0.093 0.000 1.128 15 Y CB 0.958 39.337 38.460 -0.135 0.000 1.200 15 Y HN 0.302 nan 8.280 nan 0.000 0.464 16 F N 3.970 123.311 119.950 -1.014 0.000 2.540 16 F HA 0.356 4.890 4.527 0.012 0.000 0.317 16 F C 0.916 176.110 175.800 -1.011 0.000 1.104 16 F CA -0.824 56.658 58.000 -0.863 0.000 0.913 16 F CB 2.295 41.014 39.000 -0.468 0.000 1.170 16 F HN 0.586 nan 8.300 nan 0.000 0.450 17 Q N 0.576 120.082 119.800 -0.491 0.000 2.119 17 Q HA -0.067 4.280 4.340 0.012 0.000 0.201 17 Q C 0.103 176.064 176.000 -0.065 0.000 0.972 17 Q CA 1.283 56.966 55.803 -0.199 0.000 0.847 17 Q CB 0.498 29.211 28.738 -0.043 0.000 0.903 17 Q HN 0.684 nan 8.270 nan 0.000 0.433 18 E N -0.488 119.692 120.200 -0.033 0.000 2.372 18 E HA 0.559 4.916 4.350 0.012 0.000 0.279 18 E C -1.872 174.701 176.600 -0.045 0.000 0.946 18 E CA -0.384 56.006 56.400 -0.017 0.000 0.769 18 E CB 1.800 31.497 29.700 -0.004 0.000 1.230 18 E HN 0.066 nan 8.360 nan 0.000 0.442 19 I N 1.606 122.100 120.570 -0.127 0.000 3.093 19 I HA 0.248 4.425 4.170 0.012 0.000 0.308 19 I C 1.061 177.083 176.117 -0.158 0.000 1.303 19 I CA -0.312 60.839 61.300 -0.247 0.000 0.975 19 I CB 2.245 39.869 38.000 -0.627 0.000 1.286 19 I HN 0.841 nan 8.210 nan 0.000 0.459 20 T N 0.500 114.976 114.554 -0.129 0.000 2.698 20 T HA 0.034 4.391 4.350 0.012 0.000 0.260 20 T C 0.646 175.301 174.700 -0.076 0.000 1.044 20 T CA 0.930 62.989 62.100 -0.069 0.000 1.149 20 T CB -0.192 68.660 68.868 -0.026 0.000 0.864 20 T HN 0.524 nan 8.240 nan 0.000 0.419 21 S N 0.181 115.827 115.700 -0.090 0.000 2.592 21 S HA 0.416 4.893 4.470 0.012 0.000 0.275 21 S C 0.827 175.362 174.600 -0.109 0.000 1.169 21 S CA 0.019 58.166 58.200 -0.089 0.000 0.958 21 S CB 1.439 64.635 63.200 -0.007 0.000 1.095 21 S HN 0.536 nan 8.310 nan 0.000 0.471 22 T N 2.833 117.306 114.554 -0.135 0.000 2.833 22 T HA -0.081 4.276 4.350 0.012 0.000 0.269 22 T C 1.424 176.112 174.700 -0.020 0.000 1.054 22 T CA 1.623 63.658 62.100 -0.108 0.000 1.135 22 T CB -0.596 68.233 68.868 -0.065 0.000 0.869 22 T HN 0.527 nan 8.240 nan 0.000 0.466 23 N N 1.191 119.848 118.700 -0.071 0.000 2.142 23 N HA -0.037 4.710 4.740 0.012 0.000 0.186 23 N C 2.063 177.579 175.510 0.010 0.000 1.023 23 N CA 1.083 54.100 53.050 -0.055 0.000 0.852 23 N CB -0.218 38.179 38.487 -0.150 0.000 0.998 23 N HN 0.407 nan 8.380 nan 0.000 0.424 24 E N -0.147 120.078 120.200 0.041 0.000 2.077 24 E HA -0.144 4.213 4.350 0.012 0.000 0.193 24 E C 1.775 178.388 176.600 0.022 0.000 0.989 24 E CA 0.542 56.971 56.400 0.048 0.000 0.800 24 E CB -0.514 29.225 29.700 0.066 0.000 0.746 24 E HN 0.398 nan 8.360 nan 0.000 0.452 25 F N 1.545 121.437 119.950 -0.096 0.000 2.134 25 F HA -0.174 4.361 4.527 0.013 0.000 0.299 25 F C 2.255 178.022 175.800 -0.056 0.000 1.097 25 F CA 1.581 59.525 58.000 -0.094 0.000 1.264 25 F CB -0.187 38.706 39.000 -0.177 0.000 1.001 25 F HN -0.005 nan 8.300 nan 0.000 0.479 26 A N 0.197 123.097 122.820 0.132 0.000 1.902 26 A HA -0.187 4.140 4.320 0.012 0.000 0.217 26 A C 2.236 179.779 177.584 -0.068 0.000 1.181 26 A CA 1.786 53.857 52.037 0.057 0.000 0.623 26 A CB -0.628 18.420 19.000 0.080 0.000 0.818 26 A HN 0.449 nan 8.150 nan 0.000 0.443 27 K N -0.989 119.368 120.400 -0.071 0.000 2.057 27 K HA -0.074 4.253 4.320 0.012 0.000 0.206 27 K C 2.051 178.552 176.600 -0.165 0.000 1.050 27 K CA 1.732 57.964 56.287 -0.091 0.000 0.935 27 K CB -0.305 32.160 32.500 -0.058 0.000 0.715 27 K HN 0.470 nan 8.250 nan 0.000 0.439 28 T N 0.909 115.333 114.554 -0.217 0.000 2.851 28 T HA -0.008 4.349 4.350 0.012 0.000 0.262 28 T C 1.021 175.453 174.700 -0.447 0.000 1.043 28 T CA 0.521 62.444 62.100 -0.295 0.000 1.140 28 T CB 0.079 68.792 68.868 -0.258 0.000 0.872 28 T HN 0.074 nan 8.240 nan 0.000 0.446 29 S N 0.630 116.015 115.700 -0.524 0.000 2.603 29 S HA 0.325 4.803 4.470 0.012 0.000 0.268 29 S C -0.768 173.601 174.600 -0.384 0.000 1.317 29 S CA -0.586 57.290 58.200 -0.540 0.000 1.012 29 S CB 0.163 62.903 63.200 -0.768 0.000 0.926 29 S HN 0.269 nan 8.310 nan 0.000 0.539 30 Y N 1.735 121.970 120.300 -0.108 0.000 2.504 30 Y HA 0.448 5.005 4.550 0.012 0.000 0.351 30 Y C 0.061 175.953 175.900 -0.014 0.000 0.988 30 Y CA -0.284 57.788 58.100 -0.046 0.000 1.239 30 Y CB -0.353 38.090 38.460 -0.028 0.000 1.128 30 Y HN 0.307 nan 8.280 nan 0.000 0.525 31 L N 2.837 124.135 121.223 0.124 0.000 2.388 31 L HA 0.503 4.851 4.340 0.012 0.000 0.264 31 L C -0.217 176.711 176.870 0.096 0.000 0.998 31 L CA -1.143 53.763 54.840 0.110 0.000 0.817 31 L CB 2.396 44.516 42.059 0.100 0.000 1.338 31 L HN 0.422 nan 8.230 nan 0.000 0.414 32 E N 0.873 121.127 120.200 0.090 0.000 2.349 32 E HA 0.130 4.488 4.350 0.012 0.000 0.262 32 E C -0.596 176.042 176.600 0.065 0.000 1.088 32 E CA -0.568 55.877 56.400 0.074 0.000 0.899 32 E CB 1.265 31.006 29.700 0.069 0.000 1.044 32 E HN 0.473 nan 8.360 nan 0.000 0.420 33 E N 0.070 120.307 120.200 0.061 0.000 2.452 33 E HA 0.028 4.385 4.350 0.012 0.000 0.261 33 E C 0.607 177.232 176.600 0.041 0.000 0.987 33 E CA 0.892 57.322 56.400 0.050 0.000 0.926 33 E CB 0.155 29.901 29.700 0.078 0.000 0.934 33 E HN 0.710 nan 8.360 nan 0.000 0.452 34 G N 3.172 111.972 108.800 -0.001 0.000 2.217 34 G HA2 -0.257 3.710 3.960 0.012 0.000 0.246 34 G HA3 -0.257 3.710 3.960 0.012 0.000 0.246 34 G C 0.346 175.259 174.900 0.022 0.000 0.990 34 G CA 0.251 45.347 45.100 -0.006 0.000 0.627 34 G HN 0.632 nan 8.290 nan 0.000 0.522 35 T N 1.374 115.956 114.554 0.047 0.000 2.888 35 T HA 0.453 4.810 4.350 0.012 0.000 0.301 35 T C 0.453 175.207 174.700 0.090 0.000 1.001 35 T CA 0.255 62.405 62.100 0.084 0.000 1.147 35 T CB 2.021 70.956 68.868 0.110 0.000 0.931 35 T HN 0.492 nan 8.240 nan 0.000 0.541 36 V N 5.393 125.382 119.914 0.126 0.000 2.435 36 V HA 0.399 4.526 4.120 0.012 0.000 0.290 36 V C -0.055 176.157 176.094 0.196 0.000 1.030 36 V CA -0.906 61.484 62.300 0.151 0.000 0.881 36 V CB 1.437 33.385 31.823 0.208 0.000 0.983 36 V HN 0.691 nan 8.190 nan 0.000 0.445 37 I N 5.477 126.157 120.570 0.184 0.000 2.330 37 I HA 0.523 4.701 4.170 0.012 0.000 0.289 37 I C -0.234 175.983 176.117 0.167 0.000 1.001 37 I CA -0.329 61.089 61.300 0.195 0.000 1.193 37 I CB 1.447 39.549 38.000 0.170 0.000 1.345 37 I HN 0.385 nan 8.210 nan 0.000 0.461 38 V N 6.064 126.103 119.914 0.209 0.000 2.841 38 V HA 0.932 5.059 4.120 0.012 0.000 0.310 38 V C -0.899 175.301 176.094 0.177 0.000 1.090 38 V CA -0.281 62.135 62.300 0.194 0.000 0.930 38 V CB 2.075 34.025 31.823 0.212 0.000 1.014 38 V HN 0.894 nan 8.190 nan 0.000 0.425 39 A N 3.713 126.622 122.820 0.148 0.000 2.475 39 A HA 0.652 4.979 4.320 0.012 0.000 0.301 39 A C 0.205 177.912 177.584 0.205 0.000 1.059 39 A CA -0.416 51.677 52.037 0.094 0.000 0.710 39 A CB 1.598 20.592 19.000 -0.010 0.000 1.288 39 A HN 0.792 nan 8.150 nan 0.000 0.408 40 D N 0.557 121.050 120.400 0.155 0.000 2.144 40 D HA -0.035 4.613 4.640 0.012 0.000 0.199 40 D C 0.448 176.952 176.300 0.340 0.000 0.984 40 D CA 1.894 56.020 54.000 0.210 0.000 0.834 40 D CB 0.160 41.064 40.800 0.174 0.000 0.955 40 D HN 0.700 nan 8.370 nan 0.000 0.465 41 K N -0.631 119.932 120.400 0.270 0.000 2.551 41 K HA 0.478 4.805 4.320 0.012 0.000 0.269 41 K C -1.154 175.468 176.600 0.038 0.000 0.949 41 K CA -0.875 55.544 56.287 0.220 0.000 0.849 41 K CB 1.900 34.476 32.500 0.127 0.000 1.411 41 K HN -0.264 nan 8.250 nan 0.000 0.432 42 Q N 1.308 121.037 119.800 -0.118 0.000 2.337 42 Q HA 0.327 4.674 4.340 0.012 0.000 0.266 42 Q C -0.567 175.357 176.000 -0.126 0.000 1.023 42 Q CA -1.029 54.687 55.803 -0.145 0.000 0.829 42 Q CB 2.482 31.095 28.738 -0.208 0.000 1.306 42 Q HN 0.844 nan 8.270 nan 0.000 0.449 46 H N -1.272 117.811 119.070 0.021 0.000 3.008 46 H HA 0.870 5.434 4.556 0.013 0.000 0.354 46 H C 0.436 175.757 175.328 -0.012 0.000 1.252 46 H CA -0.416 55.656 56.048 0.039 0.000 1.117 46 H CB 1.493 31.253 29.762 -0.004 0.000 1.857 46 H HN 0.917 nan 8.280 nan 0.000 0.547 47 G N 0.196 109.107 108.800 0.185 0.000 3.099 47 G HA2 0.396 4.363 3.960 0.012 0.000 0.151 47 G HA3 0.396 4.363 3.960 0.012 0.000 0.151 47 G C -0.516 174.475 174.900 0.151 0.000 1.265 47 G CA -1.391 43.747 45.100 0.063 0.000 0.981 47 G HN 0.621 nan 8.290 nan 0.000 0.601 48 R N -0.578 119.968 120.500 0.078 0.000 2.637 48 R HA 0.387 4.734 4.340 0.012 0.000 0.269 48 R C 0.251 176.582 176.300 0.053 0.000 1.089 48 R CA -0.443 55.695 56.100 0.064 0.000 1.177 48 R CB 0.325 30.647 30.300 0.036 0.000 1.091 48 R HN 0.379 nan 8.270 nan 0.000 0.540 49 L N 0.910 122.144 121.223 0.018 0.000 3.858 49 L HA -0.334 4.013 4.340 0.012 0.000 0.425 49 L C 0.160 177.015 176.870 -0.026 0.000 1.177 49 L CA 0.725 55.559 54.840 -0.009 0.000 0.943 49 L CB -1.724 40.336 42.059 0.002 0.000 1.861 49 L HN 0.960 nan 8.230 nan 0.000 0.985 50 N N -0.033 118.633 118.700 -0.056 0.000 2.714 50 N HA -0.200 4.547 4.740 0.012 0.000 0.250 50 N C 0.350 175.865 175.510 0.009 0.000 1.117 50 N CA 1.380 54.365 53.050 -0.109 0.000 0.719 50 N CB -0.218 38.178 38.487 -0.152 0.000 1.081 50 N HN 0.558 nan 8.380 nan 0.000 0.557 51 R N 0.367 120.907 120.500 0.067 0.000 2.543 51 R HA 0.109 4.457 4.340 0.012 0.000 0.277 51 R C 0.454 176.830 176.300 0.127 0.000 1.074 51 R CA -0.439 55.709 56.100 0.080 0.000 1.076 51 R CB 0.465 30.818 30.300 0.088 0.000 0.993 51 R HN 0.144 nan 8.270 nan 0.000 0.459 52 K N 2.733 123.183 120.400 0.085 0.000 2.447 52 K HA -0.039 4.288 4.320 0.012 0.000 0.281 52 K C -1.207 175.460 176.600 0.111 0.000 1.031 52 K CA 0.205 56.538 56.287 0.077 0.000 1.019 52 K CB 0.473 32.977 32.500 0.007 0.000 0.918 52 K HN 0.550 nan 8.250 nan 0.000 0.476 53 W N 7.009 128.253 121.300 -0.093 0.000 2.318 53 W HA 0.221 4.888 4.660 0.012 0.000 0.315 53 W C -0.953 175.413 176.519 -0.256 0.000 1.033 53 W CA -0.717 56.532 57.345 -0.159 0.000 1.275 53 W CB 0.979 30.326 29.460 -0.190 0.000 1.250 53 W HN 0.565 nan 8.180 nan 0.000 0.421 54 E N 3.202 122.994 120.200 -0.679 0.000 2.415 54 E HA 0.027 4.384 4.350 0.012 0.000 0.260 54 E C -0.202 175.894 176.600 -0.839 0.000 1.016 54 E CA 0.496 56.548 56.400 -0.579 0.000 0.924 54 E CB 0.974 30.399 29.700 -0.458 0.000 0.961 54 E HN 0.247 nan 8.360 nan 0.000 0.459 55 S N 4.929 120.221 115.700 -0.679 0.000 2.139 55 S HA 0.242 4.719 4.470 0.012 0.000 0.183 55 S C -2.218 172.162 174.600 -0.368 0.000 1.473 55 S CA -1.049 56.478 58.200 -1.121 0.000 1.263 55 S CB 0.751 63.237 63.200 -1.191 0.000 1.170 55 S HN 0.364 nan 8.310 nan 0.000 0.430 56 P HA 0.243 nan 4.420 nan 0.000 0.276 56 P C -0.338 177.192 177.300 0.384 0.000 1.261 56 P CA -0.434 62.760 63.100 0.157 0.000 0.800 56 P CB 0.798 32.551 31.700 0.088 0.000 1.066 57 E N -0.536 119.803 120.200 0.233 0.000 2.413 57 E HA 0.280 4.637 4.350 0.012 0.000 0.263 57 E C 1.036 177.724 176.600 0.146 0.000 1.015 57 E CA 1.035 57.555 56.400 0.200 0.000 0.916 57 E CB -0.269 29.499 29.700 0.114 0.000 0.947 57 E HN 0.822 nan 8.360 nan 0.000 0.440 58 G N 1.898 110.736 108.800 0.064 0.000 2.284 58 G HA2 -0.170 3.797 3.960 0.012 0.000 0.201 58 G HA3 -0.170 3.797 3.960 0.012 0.000 0.201 58 G C 0.407 175.217 174.900 -0.151 0.000 0.998 58 G CA -0.360 44.729 45.100 -0.018 0.000 0.651 58 G HN 0.811 nan 8.290 nan 0.000 0.489 59 G N -0.648 107.972 108.800 -0.301 0.000 2.521 59 G HA2 0.700 4.668 3.960 0.012 0.000 0.323 59 G HA3 0.700 4.668 3.960 0.012 0.000 0.323 59 G C -0.953 173.130 174.900 -1.362 0.000 1.211 59 G CA -0.683 43.850 45.100 -0.946 0.000 0.979 59 G HN 0.871 nan 8.290 nan 0.000 0.490 60 L N 0.458 120.919 121.223 -1.269 0.000 2.277 60 L HA 0.598 4.945 4.340 0.012 0.000 0.284 60 L C -1.410 175.152 176.870 -0.514 0.000 1.028 60 L CA -1.141 53.281 54.840 -0.696 0.000 0.835 60 L CB 0.314 42.201 42.059 -0.287 0.000 1.215 60 L HN 0.518 nan 8.230 nan 0.000 0.425 61 W N 7.749 129.106 121.300 0.095 0.000 2.336 61 W HA 0.614 5.280 4.660 0.009 0.000 0.315 61 W C -0.901 175.638 176.519 0.034 0.000 1.016 61 W CA -0.991 56.389 57.345 0.059 0.000 1.318 61 W CB 0.969 30.468 29.460 0.066 0.000 1.247 61 W HN 0.382 nan 8.180 nan 0.000 0.414 62 L N 0.499 121.837 121.223 0.191 0.000 2.479 62 L HA 0.945 5.292 4.340 0.012 0.000 0.255 62 L C -0.419 176.478 176.870 0.045 0.000 1.026 62 L CA -1.074 53.843 54.840 0.128 0.000 0.842 62 L CB 1.969 44.130 42.059 0.171 0.000 1.444 62 L HN 0.040 nan 8.230 nan 0.000 0.409 63 S N 0.700 116.426 115.700 0.044 0.000 2.549 63 S HA 0.851 5.328 4.470 0.012 0.000 0.280 63 S C -0.848 173.761 174.600 0.015 0.000 1.109 63 S CA -0.419 57.781 58.200 0.000 0.000 0.905 63 S CB 1.573 64.772 63.200 -0.002 0.000 1.081 63 S HN 0.587 nan 8.310 nan 0.000 0.477 64 I N 1.810 122.360 120.570 -0.032 0.000 2.465 64 I HA 0.404 4.581 4.170 0.012 0.000 0.291 64 I C -0.790 175.287 176.117 -0.066 0.000 1.014 64 I CA -1.018 60.253 61.300 -0.049 0.000 1.093 64 I CB 1.917 39.850 38.000 -0.112 0.000 1.267 64 I HN 0.258 nan 8.210 nan 0.000 0.431 65 V N 7.239 127.131 119.914 -0.037 0.000 2.461 65 V HA 0.388 4.515 4.120 0.012 0.000 0.275 65 V C 0.097 176.143 176.094 -0.080 0.000 1.047 65 V CA -0.132 62.148 62.300 -0.034 0.000 0.955 65 V CB 0.994 32.825 31.823 0.014 0.000 0.988 65 V HN 0.452 nan 8.190 nan 0.000 0.471 66 L N 3.715 124.887 121.223 -0.084 0.000 2.354 66 L HA 0.629 4.976 4.340 0.012 0.000 0.264 66 L C 0.052 176.940 176.870 0.031 0.000 1.008 66 L CA -0.365 54.417 54.840 -0.097 0.000 0.819 66 L CB 2.312 44.237 42.059 -0.223 0.000 1.339 66 L HN 0.537 nan 8.230 nan 0.000 0.420 67 S N 2.013 117.786 115.700 0.122 0.000 2.407 67 S HA 0.324 4.802 4.470 0.012 0.000 0.166 67 S C -2.529 172.192 174.600 0.202 0.000 1.445 67 S CA -1.030 57.249 58.200 0.132 0.000 1.260 67 S CB 0.332 63.593 63.200 0.102 0.000 1.401 67 S HN 0.361 nan 8.310 nan 0.000 0.379 68 P HA 0.121 nan 4.420 nan 0.000 0.262 68 P C -0.725 176.674 177.300 0.166 0.000 1.199 68 P CA -0.171 63.111 63.100 0.303 0.000 0.763 68 P CB 0.433 32.389 31.700 0.426 0.000 0.790 69 K N 3.760 124.219 120.400 0.098 0.000 2.333 69 K HA 0.285 4.612 4.320 0.012 0.000 0.241 69 K C 0.273 176.873 176.600 0.000 0.000 1.193 69 K CA -0.417 55.896 56.287 0.044 0.000 1.142 69 K CB -0.009 32.506 32.500 0.025 0.000 1.731 69 K HN 0.381 nan 8.250 nan 0.000 0.344 70 V N -1.362 118.561 119.914 0.016 0.000 3.130 70 V HA 0.637 4.764 4.120 0.012 0.000 0.310 70 V C -2.728 173.367 176.094 0.001 0.000 1.158 70 V CA -2.767 59.508 62.300 -0.042 0.000 1.029 70 V CB 1.626 33.372 31.823 -0.129 0.000 1.057 70 V HN 0.137 nan 8.190 nan 0.000 0.436 71 P HA 0.151 nan 4.420 nan 0.000 0.266 71 P C 0.660 177.989 177.300 0.048 0.000 1.193 71 P CA -0.009 63.097 63.100 0.010 0.000 0.770 71 P CB 0.435 32.131 31.700 -0.007 0.000 0.836 72 Q N 2.325 122.159 119.800 0.056 0.000 2.077 72 Q HA -0.233 4.115 4.340 0.012 0.000 0.206 72 Q C 1.655 177.713 176.000 0.097 0.000 0.989 72 Q CA 2.030 57.877 55.803 0.072 0.000 0.853 72 Q CB -0.511 28.263 28.738 0.060 0.000 0.907 72 Q HN 0.580 nan 8.270 nan 0.000 0.418 73 K N 0.570 121.033 120.400 0.105 0.000 2.360 73 K HA -0.124 4.203 4.320 0.012 0.000 0.201 73 K C 1.047 177.734 176.600 0.144 0.000 1.046 73 K CA 1.620 58.000 56.287 0.155 0.000 0.940 73 K CB 0.026 32.638 32.500 0.187 0.000 0.748 73 K HN 0.099 nan 8.250 nan 0.000 0.465 74 D N 0.503 120.974 120.400 0.118 0.000 2.355 74 D HA 0.077 4.724 4.640 0.012 0.000 0.206 74 D C 1.750 178.231 176.300 0.303 0.000 1.010 74 D CA 0.325 54.427 54.000 0.170 0.000 0.875 74 D CB 0.092 40.929 40.800 0.061 0.000 0.966 74 D HN 0.167 nan 8.370 nan 0.000 0.512 75 L N 1.111 122.470 121.223 0.227 0.000 2.081 75 L HA -0.159 4.188 4.340 0.012 0.000 0.212 75 L C -0.524 176.426 176.870 0.133 0.000 1.080 75 L CA 1.378 56.336 54.840 0.198 0.000 0.754 75 L CB -1.591 40.543 42.059 0.125 0.000 0.893 75 L HN 0.002 nan 8.230 nan 0.000 0.433 76 P HA -0.152 nan 4.420 nan 0.000 0.228 76 P C 0.925 178.236 177.300 0.018 0.000 1.151 76 P CA 1.190 64.355 63.100 0.109 0.000 0.770 76 P CB -0.002 31.783 31.700 0.143 0.000 0.786 77 K N -1.064 119.380 120.400 0.073 0.000 2.487 77 K HA 0.081 4.408 4.320 0.012 0.000 0.192 77 K C 1.497 177.988 176.600 -0.183 0.000 1.027 77 K CA 0.210 56.520 56.287 0.039 0.000 1.054 77 K CB -0.170 32.583 32.500 0.422 0.000 0.824 77 K HN 0.096 nan 8.250 nan 0.000 0.510 78 I N 0.888 121.311 120.570 -0.245 0.000 2.264 78 I HA -0.224 3.954 4.170 0.012 0.000 0.248 78 I C 2.254 178.207 176.117 -0.274 0.000 1.111 78 I CA 1.127 62.233 61.300 -0.322 0.000 1.382 78 I CB -0.895 36.980 38.000 -0.208 0.000 1.060 78 I HN 0.004 nan 8.210 nan 0.000 0.418 79 V N 0.926 120.634 119.914 -0.344 0.000 2.392 79 V HA -0.290 3.837 4.120 0.012 0.000 0.249 79 V C 2.448 178.377 176.094 -0.275 0.000 1.059 79 V CA 1.778 63.843 62.300 -0.392 0.000 1.051 79 V CB -0.473 30.958 31.823 -0.655 0.000 0.658 79 V HN 0.150 nan 8.190 nan 0.000 0.455 80 F N 0.023 119.871 119.950 -0.170 0.000 2.216 80 F HA -0.059 4.475 4.527 0.011 0.000 0.300 80 F C 2.144 177.882 175.800 -0.103 0.000 1.085 80 F CA 1.191 59.122 58.000 -0.116 0.000 1.326 80 F CB -1.005 37.968 39.000 -0.045 0.000 1.027 80 F HN 0.142 nan 8.300 nan 0.000 0.497 81 L N -0.530 120.710 121.223 0.030 0.000 2.042 81 L HA -0.161 4.186 4.340 0.012 0.000 0.210 81 L C 2.763 179.614 176.870 -0.031 0.000 1.076 81 L CA 1.491 56.316 54.840 -0.024 0.000 0.749 81 L CB -1.467 40.519 42.059 -0.121 0.000 0.893 81 L HN 0.256 nan 8.230 nan 0.000 0.432 82 G N -0.480 108.277 108.800 -0.071 0.000 2.404 82 G HA2 -0.218 3.749 3.960 0.012 0.000 0.215 82 G HA3 -0.218 3.749 3.960 0.012 0.000 0.215 82 G C 1.789 176.661 174.900 -0.046 0.000 1.174 82 G CA 0.797 45.849 45.100 -0.079 0.000 0.780 82 G HN 0.457 nan 8.290 nan 0.000 0.537 83 A N 0.136 122.942 122.820 -0.023 0.000 1.883 83 A HA 0.036 4.363 4.320 0.012 0.000 0.217 83 A C 2.615 180.209 177.584 0.018 0.000 1.186 83 A CA 1.984 54.024 52.037 0.005 0.000 0.624 83 A CB -0.762 18.267 19.000 0.047 0.000 0.822 83 A HN 0.272 nan 8.150 nan 0.000 0.444 84 V N -0.053 119.880 119.914 0.033 0.000 2.343 84 V HA -0.171 3.956 4.120 0.012 0.000 0.247 84 V C 2.815 178.917 176.094 0.014 0.000 1.051 84 V CA 1.903 64.218 62.300 0.024 0.000 1.036 84 V CB -1.463 30.379 31.823 0.032 0.000 0.654 84 V HN 0.629 nan 8.190 nan 0.000 0.451 85 G N -0.192 108.611 108.800 0.004 0.000 2.440 85 G HA2 -0.214 3.753 3.960 0.012 0.000 0.218 85 G HA3 -0.214 3.753 3.960 0.012 0.000 0.218 85 G C 1.669 176.566 174.900 -0.006 0.000 1.154 85 G CA 1.285 46.382 45.100 -0.006 0.000 0.767 85 G HN 0.388 nan 8.290 nan 0.000 0.552 86 V N 0.423 120.331 119.914 -0.011 0.000 2.295 86 V HA -0.164 3.963 4.120 0.012 0.000 0.246 86 V C 3.030 179.131 176.094 0.011 0.000 1.049 86 V CA 1.463 63.759 62.300 -0.007 0.000 1.024 86 V CB -0.399 31.418 31.823 -0.010 0.000 0.648 86 V HN 0.248 nan 8.190 nan 0.000 0.447 87 V N 0.028 119.950 119.914 0.013 0.000 2.332 87 V HA -0.288 3.839 4.120 0.012 0.000 0.248 87 V C 2.437 178.548 176.094 0.029 0.000 1.055 87 V CA 2.184 64.496 62.300 0.019 0.000 1.038 87 V CB -0.687 31.144 31.823 0.014 0.000 0.651 87 V HN 0.641 nan 8.190 nan 0.000 0.450 88 E N -0.318 119.898 120.200 0.027 0.000 2.077 88 E HA -0.195 4.162 4.350 0.012 0.000 0.193 88 E C 2.292 178.928 176.600 0.059 0.000 0.989 88 E CA 1.777 58.196 56.400 0.032 0.000 0.800 88 E CB -0.325 29.389 29.700 0.022 0.000 0.746 88 E HN 0.558 nan 8.360 nan 0.000 0.452 89 T N 1.638 116.236 114.554 0.072 0.000 2.746 89 T HA -0.099 4.258 4.350 0.012 0.000 0.267 89 T C 1.968 176.811 174.700 0.238 0.000 1.039 89 T CA 0.756 62.945 62.100 0.148 0.000 1.142 89 T CB -0.157 68.768 68.868 0.094 0.000 0.866 89 T HN 0.076 nan 8.240 nan 0.000 0.444 90 L N 0.419 121.719 121.223 0.129 0.000 2.046 90 L HA -0.109 4.239 4.340 0.012 0.000 0.208 90 L C 2.610 179.572 176.870 0.154 0.000 1.077 90 L CA 1.419 56.336 54.840 0.128 0.000 0.747 90 L CB -0.446 41.645 42.059 0.052 0.000 0.896 90 L HN 0.215 nan 8.230 nan 0.000 0.432 91 K N -0.010 120.449 120.400 0.098 0.000 2.147 91 K HA -0.175 4.152 4.320 0.012 0.000 0.205 91 K C 1.947 178.577 176.600 0.050 0.000 1.049 91 K CA 1.184 57.508 56.287 0.061 0.000 0.936 91 K CB -0.063 32.456 32.500 0.032 0.000 0.722 91 K HN 0.353 nan 8.250 nan 0.000 0.446 92 E N -0.237 119.999 120.200 0.059 0.000 2.153 92 E HA -0.138 4.219 4.350 0.012 0.000 0.194 92 E C 0.839 177.318 176.600 -0.202 0.000 0.988 92 E CA 0.918 57.273 56.400 -0.074 0.000 0.811 92 E CB 0.025 29.664 29.700 -0.101 0.000 0.746 92 E HN 0.247 nan 8.360 nan 0.000 0.466 93 F N 0.099 120.043 119.950 -0.009 0.000 2.660 93 F HA 0.174 4.706 4.527 0.008 0.000 0.302 93 F C 0.583 176.379 175.800 -0.006 0.000 1.103 93 F CA -0.069 57.926 58.000 -0.007 0.000 1.340 93 F CB 0.423 39.418 39.000 -0.008 0.000 1.048 93 F HN -0.274 nan 8.300 nan 0.000 0.551 94 S N 0.829 116.589 115.700 0.101 0.000 3.698 94 S HA -0.208 4.269 4.470 0.012 0.000 0.338 94 S C 0.034 174.675 174.600 0.068 0.000 1.089 94 S CA 0.238 58.475 58.200 0.061 0.000 0.991 94 S CB -2.076 61.146 63.200 0.037 0.000 0.909 94 S HN 0.329 nan 8.310 nan 0.000 0.485 95 I N 1.286 121.906 120.570 0.084 0.000 2.404 95 I HA 0.271 4.448 4.170 0.012 0.000 0.293 95 I C 0.207 176.345 176.117 0.036 0.000 0.992 95 I CA -0.626 60.708 61.300 0.056 0.000 1.149 95 I CB 1.498 39.532 38.000 0.057 0.000 1.315 95 I HN -0.038 nan 8.210 nan 0.000 0.446 96 D N 5.914 126.324 120.400 0.017 0.000 2.551 96 D HA 0.195 4.842 4.640 0.012 0.000 0.223 96 D C 0.385 176.677 176.300 -0.013 0.000 1.144 96 D CA 0.005 54.006 54.000 0.001 0.000 1.025 96 D CB 0.267 41.062 40.800 -0.008 0.000 1.085 96 D HN 0.622 nan 8.370 nan 0.000 0.506 97 G N 3.005 111.803 108.800 -0.004 0.000 2.390 97 G HA2 0.451 4.419 3.960 0.012 0.000 0.270 97 G HA3 0.451 4.419 3.960 0.012 0.000 0.270 97 G C -0.117 174.767 174.900 -0.025 0.000 1.211 97 G CA -0.692 44.401 45.100 -0.011 0.000 0.842 97 G HN 0.268 nan 8.290 nan 0.000 0.519 98 R N 1.555 122.026 120.500 -0.047 0.000 2.750 98 R HA 0.373 4.720 4.340 0.012 0.000 0.281 98 R C -0.562 175.726 176.300 -0.020 0.000 0.972 98 R CA -0.932 55.135 56.100 -0.056 0.000 0.912 98 R CB 2.175 32.394 30.300 -0.135 0.000 1.187 98 R HN 0.468 nan 8.270 nan 0.000 0.464 99 I N 2.031 122.613 120.570 0.019 0.000 2.371 99 I HA 0.188 4.365 4.170 0.012 0.000 0.290 99 I C 0.739 176.946 176.117 0.150 0.000 1.028 99 I CA -0.212 61.131 61.300 0.072 0.000 1.345 99 I CB 0.828 38.874 38.000 0.078 0.000 1.407 99 I HN 0.209 nan 8.210 nan 0.000 0.501 100 K N 7.490 128.002 120.400 0.187 0.000 2.268 100 K HA 0.111 4.439 4.320 0.012 0.000 0.276 100 K C -0.653 176.095 176.600 0.248 0.000 1.080 100 K CA -0.650 55.825 56.287 0.313 0.000 0.910 100 K CB 0.638 33.344 32.500 0.342 0.000 1.163 100 K HN 0.543 nan 8.250 nan 0.000 0.465 101 W N 8.239 129.603 121.300 0.107 0.000 2.409 101 W HA -0.032 4.634 4.660 0.010 0.000 0.338 101 W C -1.881 174.660 176.519 0.035 0.000 1.273 101 W CA -0.756 56.647 57.345 0.095 0.000 1.299 101 W CB 0.890 30.411 29.460 0.101 0.000 1.192 101 W HN 0.548 nan 8.180 nan 0.000 0.565 102 P HA 0.040 nan 4.420 nan 0.000 0.300 102 P C 0.031 177.070 177.300 -0.434 0.000 1.349 102 P CA 0.417 63.033 63.100 -0.806 0.000 1.054 102 P CB 0.628 31.289 31.700 -1.732 0.000 1.548 103 N N -0.717 117.758 118.700 -0.376 0.000 2.159 103 N HA 0.077 4.824 4.740 0.012 0.000 0.217 103 N C -0.587 174.842 175.510 -0.135 0.000 1.223 103 N CA -0.053 52.826 53.050 -0.286 0.000 0.896 103 N CB 0.251 38.514 38.487 -0.374 0.000 1.064 103 N HN -0.092 nan 8.380 nan 0.000 0.518 104 D N 0.637 121.007 120.400 -0.050 0.000 2.269 104 D HA 0.405 5.052 4.640 0.012 0.000 0.244 104 D C -0.555 175.777 176.300 0.053 0.000 0.992 104 D CA -0.461 53.553 54.000 0.023 0.000 0.894 104 D CB 3.185 44.032 40.800 0.079 0.000 1.248 104 D HN -0.211 nan 8.370 nan 0.000 0.468 105 V N 1.997 121.949 119.914 0.063 0.000 2.487 105 V HA 0.428 4.555 4.120 0.012 0.000 0.298 105 V C 0.010 176.138 176.094 0.057 0.000 1.028 105 V CA -0.682 61.648 62.300 0.050 0.000 0.860 105 V CB 1.535 33.380 31.823 0.036 0.000 0.991 105 V HN 0.307 nan 8.190 nan 0.000 0.427 106 L N 4.555 125.790 121.223 0.020 0.000 2.319 106 L HA 0.815 5.162 4.340 0.012 0.000 0.267 106 L C -0.913 175.929 176.870 -0.046 0.000 1.011 106 L CA -1.108 53.731 54.840 -0.002 0.000 0.818 106 L CB 2.316 44.348 42.059 -0.045 0.000 1.316 106 L HN 0.307 nan 8.230 nan 0.000 0.432 107 V N 1.342 121.239 119.914 -0.028 0.000 2.447 107 V HA 0.305 4.432 4.120 0.012 0.000 0.292 107 V C -0.339 175.745 176.094 -0.017 0.000 1.021 107 V CA -0.674 61.608 62.300 -0.030 0.000 0.850 107 V CB 1.289 33.112 31.823 0.000 0.000 1.005 107 V HN 0.872 nan 8.190 nan 0.000 0.426 108 N N 4.246 122.920 118.700 -0.043 0.000 2.740 108 N HA -0.255 4.492 4.740 0.012 0.000 0.248 108 N C 0.132 175.729 175.510 0.146 0.000 1.062 108 N CA 1.205 54.278 53.050 0.039 0.000 0.704 108 N CB -1.200 37.320 38.487 0.055 0.000 0.968 108 N HN 0.964 nan 8.380 nan 0.000 0.547 109 Y N -3.144 117.130 120.300 -0.043 0.000 4.798 109 Y HA -0.325 4.228 4.550 0.006 0.000 0.237 109 Y C 0.548 176.464 175.900 0.027 0.000 1.017 109 Y CA 1.403 59.480 58.100 -0.039 0.000 2.010 109 Y CB -1.417 36.994 38.460 -0.082 0.000 1.582 109 Y HN 0.236 nan 8.280 nan 0.000 0.621 110 K N 0.990 121.464 120.400 0.123 0.000 2.206 110 K HA 0.345 4.673 4.320 0.012 0.000 0.264 110 K C 0.064 176.718 176.600 0.091 0.000 0.967 110 K CA -1.058 55.292 56.287 0.104 0.000 0.844 110 K CB 1.505 34.049 32.500 0.074 0.000 1.099 110 K HN 0.001 nan 8.250 nan 0.000 0.441 111 K N 3.709 124.174 120.400 0.109 0.000 2.402 111 K HA 0.047 4.374 4.320 0.012 0.000 0.285 111 K C 0.392 177.065 176.600 0.121 0.000 1.054 111 K CA 0.167 56.530 56.287 0.127 0.000 1.001 111 K CB 0.322 32.916 32.500 0.157 0.000 0.946 111 K HN 0.626 nan 8.250 nan 0.000 0.473 112 I N 2.782 123.426 120.570 0.123 0.000 4.035 112 I HA 0.209 4.386 4.170 0.012 0.000 0.321 112 I C -0.332 175.899 176.117 0.190 0.000 1.289 112 I CA 0.083 61.454 61.300 0.118 0.000 1.236 112 I CB 0.596 38.634 38.000 0.063 0.000 1.076 112 I HN 0.682 nan 8.210 nan 0.000 0.418 113 A N -0.452 122.500 122.820 0.221 0.000 2.604 113 A HA 0.737 5.065 4.320 0.012 0.000 0.295 113 A C -0.773 176.920 177.584 0.181 0.000 1.067 113 A CA -0.127 52.059 52.037 0.248 0.000 0.683 113 A CB 0.986 20.054 19.000 0.112 0.000 1.281 113 A HN 0.159 nan 8.150 nan 0.000 0.407 114 G N -0.431 108.371 108.800 0.003 0.000 2.620 114 G HA2 0.636 4.603 3.960 0.012 0.000 0.301 114 G HA3 0.636 4.603 3.960 0.012 0.000 0.301 114 G C -1.526 173.173 174.900 -0.335 0.000 1.347 114 G CA -0.514 44.456 45.100 -0.217 0.000 0.971 114 G HN 1.167 nan 8.290 nan 0.000 0.488 115 V N 1.607 121.360 119.914 -0.268 0.000 2.555 115 V HA 0.671 4.798 4.120 0.012 0.000 0.302 115 V C -0.797 175.133 176.094 -0.274 0.000 1.038 115 V CA -0.820 61.324 62.300 -0.260 0.000 0.887 115 V CB 1.641 33.339 31.823 -0.208 0.000 0.991 115 V HN 0.690 nan 8.190 nan 0.000 0.434 116 L N 5.958 127.026 121.223 -0.259 0.000 2.406 116 L HA 0.693 5.040 4.340 0.012 0.000 0.270 116 L C -0.836 175.941 176.870 -0.153 0.000 0.982 116 L CA -0.047 54.669 54.840 -0.206 0.000 0.843 116 L CB 1.840 43.756 42.059 -0.239 0.000 1.225 116 L HN 0.439 nan 8.230 nan 0.000 0.412 117 V N 4.628 124.478 119.914 -0.108 0.000 2.435 117 V HA 0.572 4.700 4.120 0.012 0.000 0.290 117 V C -0.239 175.835 176.094 -0.032 0.000 1.030 117 V CA -0.525 61.729 62.300 -0.076 0.000 0.881 117 V CB 1.615 33.394 31.823 -0.072 0.000 0.983 117 V HN 0.760 nan 8.190 nan 0.000 0.445 118 E N 2.448 122.627 120.200 -0.035 0.000 2.293 118 E HA 0.748 5.105 4.350 0.012 0.000 0.270 118 E C -0.265 176.322 176.600 -0.021 0.000 0.879 118 E CA -0.643 55.746 56.400 -0.018 0.000 0.756 118 E CB 2.643 32.340 29.700 -0.005 0.000 1.208 118 E HN 0.855 nan 8.360 nan 0.000 0.428 119 G N 1.546 110.335 108.800 -0.018 0.000 2.706 119 G HA2 0.387 4.355 3.960 0.012 0.000 0.297 119 G HA3 0.387 4.355 3.960 0.012 0.000 0.297 119 G C -0.709 174.182 174.900 -0.014 0.000 1.403 119 G CA -0.744 44.348 45.100 -0.014 0.000 0.954 119 G HN 0.390 nan 8.290 nan 0.000 0.500 120 K N 1.229 121.622 120.400 -0.012 0.000 3.084 120 K HA 0.556 4.884 4.320 0.012 0.000 0.210 120 K C 0.642 177.241 176.600 -0.002 0.000 1.137 120 K CA 0.071 56.351 56.287 -0.012 0.000 1.010 120 K CB 0.964 33.452 32.500 -0.020 0.000 0.806 120 K HN 1.648 nan 8.250 nan 0.000 0.460 121 G N 2.432 111.236 108.800 0.005 0.000 2.214 121 G HA2 -0.258 3.709 3.960 0.012 0.000 0.200 121 G HA3 -0.258 3.709 3.960 0.012 0.000 0.200 121 G C -0.044 174.871 174.900 0.026 0.000 1.126 121 G CA 0.180 45.289 45.100 0.015 0.000 1.284 121 G HN 0.243 nan 8.290 nan 0.000 0.493 122 D N 1.062 121.480 120.400 0.031 0.000 2.289 122 D HA 0.036 4.683 4.640 0.012 0.000 0.207 122 D C 1.007 177.334 176.300 0.045 0.000 0.966 122 D CA 0.859 54.885 54.000 0.043 0.000 0.868 122 D CB 0.371 41.197 40.800 0.044 0.000 0.943 122 D HN 0.508 nan 8.370 nan 0.000 0.514 123 K N 0.939 121.358 120.400 0.031 0.000 2.248 123 K HA 0.393 4.720 4.320 0.012 0.000 0.281 123 K C -0.793 175.812 176.600 0.009 0.000 1.054 123 K CA -0.406 55.895 56.287 0.022 0.000 0.903 123 K CB 0.809 33.316 32.500 0.013 0.000 1.077 123 K HN -0.022 nan 8.250 nan 0.000 0.474 124 I N 4.494 125.067 120.570 0.006 0.000 2.433 124 I HA 0.231 4.408 4.170 0.012 0.000 0.292 124 I C -0.736 175.359 176.117 -0.037 0.000 1.001 124 I CA -1.248 60.045 61.300 -0.012 0.000 1.119 124 I CB 2.142 40.141 38.000 -0.001 0.000 1.289 124 I HN 0.270 nan 8.210 nan 0.000 0.438 125 V N 6.767 126.654 119.914 -0.044 0.000 2.347 125 V HA 0.284 4.412 4.120 0.012 0.000 0.280 125 V C -0.341 175.705 176.094 -0.079 0.000 1.021 125 V CA -0.634 61.633 62.300 -0.055 0.000 0.847 125 V CB 1.678 33.477 31.823 -0.041 0.000 0.990 125 V HN 0.396 nan 8.190 nan 0.000 0.444 126 L N 5.892 127.054 121.223 -0.101 0.000 2.259 126 L HA 0.805 5.152 4.340 0.012 0.000 0.288 126 L C 0.509 177.308 176.870 -0.118 0.000 1.051 126 L CA 0.254 55.020 54.840 -0.125 0.000 0.824 126 L CB 0.669 42.636 42.059 -0.153 0.000 1.206 126 L HN 0.640 nan 8.230 nan 0.000 0.429 127 G N 6.023 114.740 108.800 -0.139 0.000 2.356 127 G HA2 0.660 4.628 3.960 0.012 0.000 0.322 127 G HA3 0.660 4.628 3.960 0.012 0.000 0.322 127 G C -0.930 173.859 174.900 -0.184 0.000 1.125 127 G CA -0.460 44.546 45.100 -0.156 0.000 0.885 127 G HN 0.601 nan 8.290 nan 0.000 0.467 128 I N 1.152 121.636 120.570 -0.143 0.000 2.534 128 I HA 0.483 4.660 4.170 0.012 0.000 0.288 128 I C 0.212 176.295 176.117 -0.056 0.000 1.077 128 I CA -0.834 60.386 61.300 -0.132 0.000 1.051 128 I CB 2.708 40.659 38.000 -0.082 0.000 1.234 128 I HN 0.602 nan 8.210 nan 0.000 0.425 129 G N 6.174 114.917 108.800 -0.095 0.000 2.574 129 G HA2 0.651 4.618 3.960 0.012 0.000 0.306 129 G HA3 0.651 4.618 3.960 0.012 0.000 0.306 129 G C -1.698 173.454 174.900 0.419 0.000 1.334 129 G CA -0.362 44.922 45.100 0.306 0.000 0.954 129 G HN 0.373 nan 8.290 nan 0.000 0.500 130 L N 2.276 123.674 121.223 0.292 0.000 2.376 130 L HA 0.518 4.865 4.340 0.012 0.000 0.275 130 L C -0.893 175.966 176.870 -0.018 0.000 0.987 130 L CA -1.081 53.836 54.840 0.129 0.000 0.828 130 L CB 1.673 43.717 42.059 -0.025 0.000 1.249 130 L HN 0.356 nan 8.230 nan 0.000 0.409 131 N N 4.100 122.872 118.700 0.120 0.000 2.420 131 N HA 0.222 4.970 4.740 0.012 0.000 0.262 131 N C 0.369 175.836 175.510 -0.070 0.000 1.144 131 N CA -0.045 53.033 53.050 0.047 0.000 0.952 131 N CB 1.962 40.520 38.487 0.118 0.000 1.081 131 N HN 0.557 nan 8.380 nan 0.000 0.480 132 V N 2.481 122.305 119.914 -0.150 0.000 2.988 132 V HA 0.086 4.213 4.120 0.012 0.000 0.223 132 V C 1.244 177.279 176.094 -0.098 0.000 1.144 132 V CA 0.470 62.676 62.300 -0.156 0.000 1.242 132 V CB -0.015 31.677 31.823 -0.219 0.000 1.073 132 V HN 0.582 nan 8.190 nan 0.000 0.508 133 N N 1.164 119.811 118.700 -0.088 0.000 2.184 133 N HA 0.097 4.844 4.740 0.012 0.000 0.206 133 N C 0.098 175.601 175.510 -0.011 0.000 1.151 133 N CA -0.082 52.942 53.050 -0.045 0.000 0.878 133 N CB 0.054 38.515 38.487 -0.044 0.000 1.014 133 N HN 0.657 nan 8.380 nan 0.000 0.512 134 N N 1.055 119.760 118.700 0.009 0.000 2.445 134 N HA 0.077 4.824 4.740 0.012 0.000 0.264 134 N C -0.131 175.407 175.510 0.047 0.000 1.227 134 N CA 0.019 53.106 53.050 0.062 0.000 0.963 134 N CB 1.438 40.028 38.487 0.171 0.000 1.188 134 N HN -0.138 nan 8.380 nan 0.000 0.491 135 K N -0.102 120.322 120.400 0.039 0.000 2.258 135 K HA 0.271 4.599 4.320 0.012 0.000 0.264 135 K C 0.031 176.633 176.600 0.003 0.000 1.007 135 K CA -0.589 55.706 56.287 0.013 0.000 0.941 135 K CB 0.954 33.455 32.500 0.002 0.000 0.966 135 K HN 0.570 nan 8.250 nan 0.000 0.480 136 V N -0.993 118.910 119.914 -0.018 0.000 3.102 136 V HA 0.590 4.717 4.120 0.012 0.000 0.312 136 V C -2.362 173.691 176.094 -0.068 0.000 1.135 136 V CA -1.921 60.348 62.300 -0.052 0.000 1.022 136 V CB 1.321 33.123 31.823 -0.035 0.000 1.056 136 V HN 0.744 nan 8.190 nan 0.000 0.436 137 P HA 0.233 nan 4.420 nan 0.000 0.276 137 P C -0.435 176.833 177.300 -0.055 0.000 1.261 137 P CA -0.517 62.529 63.100 -0.089 0.000 0.800 137 P CB 0.636 32.258 31.700 -0.130 0.000 1.066 138 N N -0.405 118.273 118.700 -0.036 0.000 2.492 138 N HA 0.116 4.863 4.740 0.012 0.000 0.262 138 N C 1.061 176.567 175.510 -0.005 0.000 1.202 138 N CA 1.336 54.377 53.050 -0.015 0.000 0.926 138 N CB 0.123 38.604 38.487 -0.009 0.000 1.078 138 N HN 0.776 nan 8.380 nan 0.000 0.454 139 G N 1.035 109.843 108.800 0.013 0.000 2.195 139 G HA2 -0.151 3.816 3.960 0.012 0.000 0.224 139 G HA3 -0.151 3.816 3.960 0.012 0.000 0.224 139 G C -0.091 174.834 174.900 0.043 0.000 0.990 139 G CA 0.206 45.328 45.100 0.036 0.000 0.639 139 G HN 0.920 nan 8.290 nan 0.000 0.514 140 A N -1.252 121.579 122.820 0.018 0.000 2.344 140 A HA 1.004 5.332 4.320 0.012 0.000 0.307 140 A C 0.050 177.648 177.584 0.022 0.000 1.151 140 A CA 0.566 52.615 52.037 0.020 0.000 0.842 140 A CB 1.918 20.902 19.000 -0.027 0.000 1.350 140 A HN 1.338 nan 8.150 nan 0.000 0.459 141 T N -1.388 113.185 114.554 0.031 0.000 2.731 141 T HA 0.717 5.075 4.350 0.012 0.000 0.300 141 T C -0.562 174.155 174.700 0.028 0.000 1.283 141 T CA 0.315 62.431 62.100 0.026 0.000 1.005 141 T CB 1.259 70.145 68.868 0.030 0.000 1.420 141 T HN 1.968 nan 8.240 nan 0.000 0.503 145 L N 2.031 123.252 121.223 -0.004 0.000 2.093 145 L HA -0.064 4.284 4.340 0.012 0.000 0.208 145 L C 1.907 178.782 176.870 0.007 0.000 1.085 145 L CA 1.217 56.059 54.840 0.003 0.000 0.755 145 L CB -0.184 41.879 42.059 0.005 0.000 0.904 145 L HN 0.248 nan 8.230 nan 0.000 0.435 146 E N -0.015 120.190 120.200 0.007 0.000 2.152 146 E HA -0.085 4.272 4.350 0.012 0.000 0.192 146 E C 2.258 178.868 176.600 0.017 0.000 0.983 146 E CA 0.998 57.406 56.400 0.013 0.000 0.818 146 E CB 0.040 29.748 29.700 0.013 0.000 0.758 146 E HN 0.497 nan 8.360 nan 0.000 0.467 147 L N -0.939 120.295 121.223 0.018 0.000 2.416 147 L HA 0.163 4.510 4.340 0.012 0.000 0.216 147 L C 1.446 178.329 176.870 0.021 0.000 1.098 147 L CA 0.571 55.427 54.840 0.027 0.000 0.840 147 L CB 0.071 42.153 42.059 0.039 0.000 0.981 147 L HN 0.243 nan 8.230 nan 0.000 0.462 148 G N 0.552 109.361 108.800 0.014 0.000 2.157 148 G HA2 -0.259 3.708 3.960 0.012 0.000 0.248 148 G HA3 -0.259 3.708 3.960 0.012 0.000 0.248 148 G C 0.179 175.086 174.900 0.012 0.000 0.979 148 G CA 0.278 45.385 45.100 0.012 0.000 0.650 148 G HN 0.487 nan 8.290 nan 0.000 0.529 149 S N -1.253 114.454 115.700 0.013 0.000 2.547 149 S HA 0.659 5.136 4.470 0.012 0.000 0.270 149 S C -0.684 173.921 174.600 0.007 0.000 1.150 149 S CA -0.943 57.264 58.200 0.012 0.000 0.850 149 S CB 2.113 65.325 63.200 0.020 0.000 1.118 149 S HN 0.278 nan 8.310 nan 0.000 0.461 150 E N 0.617 120.819 120.200 0.004 0.000 2.415 150 E HA 0.321 4.678 4.350 0.012 0.000 0.262 150 E C -0.658 175.942 176.600 -0.001 0.000 1.038 150 E CA 0.006 56.402 56.400 -0.006 0.000 0.921 150 E CB 0.978 30.674 29.700 -0.005 0.000 0.950 150 E HN 0.486 nan 8.360 nan 0.000 0.438 151 V N 4.093 123.990 119.914 -0.027 0.000 2.540 151 V HA 0.216 4.344 4.120 0.012 0.000 0.302 151 V C -2.306 173.764 176.094 -0.039 0.000 1.035 151 V CA -2.117 60.166 62.300 -0.028 0.000 0.873 151 V CB 1.696 33.437 31.823 -0.136 0.000 0.992 151 V HN 0.528 nan 8.190 nan 0.000 0.428 152 P HA 0.056 nan 4.420 nan 0.000 0.260 152 P C 0.655 177.942 177.300 -0.022 0.000 1.207 152 P CA -0.061 63.044 63.100 0.010 0.000 0.780 152 P CB 0.600 32.333 31.700 0.055 0.000 0.789 153 L N 5.332 126.524 121.223 -0.051 0.000 2.042 153 L HA -0.177 4.171 4.340 0.012 0.000 0.210 153 L C 1.796 178.659 176.870 -0.011 0.000 1.076 153 L CA 1.843 56.641 54.840 -0.071 0.000 0.749 153 L CB -1.228 40.778 42.059 -0.089 0.000 0.893 153 L HN 0.303 nan 8.230 nan 0.000 0.432 154 L N -1.441 119.782 121.223 -0.001 0.000 2.131 154 L HA -0.139 4.208 4.340 0.012 0.000 0.210 154 L C 2.408 179.362 176.870 0.139 0.000 1.092 154 L CA 1.821 56.688 54.840 0.044 0.000 0.759 154 L CB -0.696 41.354 42.059 -0.015 0.000 0.903 154 L HN 0.242 nan 8.230 nan 0.000 0.435 155 S N -1.190 114.583 115.700 0.122 0.000 2.383 155 S HA -0.127 4.351 4.470 0.012 0.000 0.227 155 S C 1.925 176.677 174.600 0.254 0.000 1.026 155 S CA 1.331 59.652 58.200 0.201 0.000 0.981 155 S CB -0.336 63.021 63.200 0.262 0.000 0.818 155 S HN 0.360 nan 8.310 nan 0.000 0.472 156 V N 1.250 121.225 119.914 0.101 0.000 2.358 156 V HA -0.138 3.990 4.120 0.012 0.000 0.246 156 V C 1.838 177.968 176.094 0.060 0.000 1.047 156 V CA 1.688 63.967 62.300 -0.034 0.000 1.035 156 V CB -0.752 30.922 31.823 -0.249 0.000 0.658 156 V HN 0.496 nan 8.190 nan 0.000 0.452 157 F N 1.440 121.367 119.950 -0.039 0.000 2.069 157 F HA -0.212 4.320 4.527 0.010 0.000 0.298 157 F C 2.645 178.451 175.800 0.009 0.000 1.113 157 F CA 1.917 59.902 58.000 -0.025 0.000 1.214 157 F CB -0.293 38.689 39.000 -0.031 0.000 0.978 157 F HN -0.058 nan 8.300 nan 0.000 0.474 158 R N -0.311 120.286 120.500 0.162 0.000 2.083 158 R HA -0.196 4.151 4.340 0.012 0.000 0.237 158 R C 2.625 178.908 176.300 -0.028 0.000 1.137 158 R CA 1.604 57.739 56.100 0.057 0.000 0.951 158 R CB -0.996 29.386 30.300 0.137 0.000 0.851 158 R HN 0.379 nan 8.270 nan 0.000 0.434 159 S N 0.913 116.642 115.700 0.048 0.000 2.353 159 S HA -0.149 4.329 4.470 0.012 0.000 0.222 159 S C 1.929 176.520 174.600 -0.014 0.000 1.035 159 S CA 1.225 59.462 58.200 0.061 0.000 1.025 159 S CB -0.211 63.124 63.200 0.225 0.000 0.902 159 S HN 0.239 nan 8.310 nan 0.000 0.440 160 L N 1.659 122.843 121.223 -0.065 0.000 2.046 160 L HA 0.021 4.368 4.340 0.012 0.000 0.208 160 L C 2.092 178.853 176.870 -0.181 0.000 1.077 160 L CA 1.643 56.414 54.840 -0.114 0.000 0.747 160 L CB -0.720 41.255 42.059 -0.141 0.000 0.896 160 L HN 0.335 nan 8.230 nan 0.000 0.432 161 I N -0.679 119.697 120.570 -0.324 0.000 2.226 161 I HA -0.255 3.922 4.170 0.012 0.000 0.245 161 I C 2.373 178.401 176.117 -0.150 0.000 1.100 161 I CA 1.549 62.658 61.300 -0.317 0.000 1.374 161 I CB -1.883 35.809 38.000 -0.514 0.000 1.057 161 I HN 0.284 nan 8.210 nan 0.000 0.413 162 T N 1.510 116.000 114.554 -0.107 0.000 2.708 162 T HA -0.132 4.226 4.350 0.012 0.000 0.266 162 T C 1.758 176.444 174.700 -0.024 0.000 1.037 162 T CA 1.397 63.471 62.100 -0.044 0.000 1.146 162 T CB -0.190 68.664 68.868 -0.024 0.000 0.865 162 T HN 0.285 nan 8.240 nan 0.000 0.435 163 N N 1.241 119.925 118.700 -0.028 0.000 2.120 163 N HA 0.030 4.778 4.740 0.012 0.000 0.188 163 N C 1.923 177.433 175.510 -0.001 0.000 1.024 163 N CA 0.864 53.910 53.050 -0.008 0.000 0.852 163 N CB -0.514 37.970 38.487 -0.005 0.000 1.003 163 N HN 0.344 nan 8.380 nan 0.000 0.424 164 L N 0.599 121.806 121.223 -0.027 0.000 2.083 164 L HA -0.168 4.179 4.340 0.012 0.000 0.209 164 L C 2.059 178.952 176.870 0.039 0.000 1.083 164 L CA 1.166 55.997 54.840 -0.015 0.000 0.752 164 L CB -0.429 41.587 42.059 -0.073 0.000 0.899 164 L HN 0.089 nan 8.230 nan 0.000 0.433 165 D N 0.054 120.470 120.400 0.027 0.000 2.117 165 D HA -0.231 4.417 4.640 0.012 0.000 0.197 165 D C 2.334 178.702 176.300 0.112 0.000 0.987 165 D CA 1.185 55.234 54.000 0.082 0.000 0.829 165 D CB 0.088 40.915 40.800 0.044 0.000 0.961 165 D HN 0.047 nan 8.370 nan 0.000 0.460 166 R N -0.244 120.297 120.500 0.068 0.000 2.073 166 R HA -0.081 4.266 4.340 0.012 0.000 0.234 166 R C 2.458 178.809 176.300 0.084 0.000 1.134 166 R CA 1.062 57.200 56.100 0.062 0.000 0.952 166 R CB -0.365 29.957 30.300 0.038 0.000 0.850 166 R HN 0.254 nan 8.270 nan 0.000 0.433 167 L N -0.308 120.970 121.223 0.092 0.000 2.042 167 L HA -0.222 4.126 4.340 0.012 0.000 0.210 167 L C 2.463 179.444 176.870 0.186 0.000 1.076 167 L CA 1.375 56.283 54.840 0.114 0.000 0.749 167 L CB -0.610 41.500 42.059 0.086 0.000 0.893 167 L HN 0.280 nan 8.230 nan 0.000 0.432 168 Y N 0.476 120.810 120.300 0.057 0.000 2.200 168 Y HA -0.204 4.354 4.550 0.012 0.000 0.290 168 Y C 2.312 178.303 175.900 0.151 0.000 1.137 168 Y CA 1.313 59.470 58.100 0.095 0.000 1.163 168 Y CB -0.236 38.246 38.460 0.038 0.000 0.988 168 Y HN -0.013 nan 8.280 nan 0.000 0.518 169 L N 0.065 121.318 121.223 0.051 0.000 2.042 169 L HA -0.268 4.079 4.340 0.012 0.000 0.210 169 L C 2.239 179.079 176.870 -0.050 0.000 1.076 169 L CA 1.933 56.745 54.840 -0.048 0.000 0.749 169 L CB -0.659 41.414 42.059 0.023 0.000 0.893 169 L HN 0.257 nan 8.230 nan 0.000 0.432 170 N N -0.006 118.705 118.700 0.019 0.000 2.270 170 N HA -0.219 4.528 4.740 0.012 0.000 0.181 170 N C 1.730 177.252 175.510 0.021 0.000 1.016 170 N CA 0.842 53.902 53.050 0.017 0.000 0.870 170 N CB -0.163 38.350 38.487 0.043 0.000 0.979 170 N HN 0.262 nan 8.380 nan 0.000 0.431 171 F N 0.760 120.659 119.950 -0.085 0.000 2.171 171 F HA -0.023 4.512 4.527 0.013 0.000 0.300 171 F C 1.657 177.377 175.800 -0.134 0.000 1.090 171 F CA 1.082 59.036 58.000 -0.077 0.000 1.293 171 F CB -0.055 38.928 39.000 -0.028 0.000 1.013 171 F HN 0.039 nan 8.300 nan 0.000 0.486 172 L N 0.077 121.164 121.223 -0.227 0.000 2.141 172 L HA -0.190 4.158 4.340 0.012 0.000 0.209 172 L C 2.224 178.944 176.870 -0.250 0.000 1.094 172 L CA 1.421 56.081 54.840 -0.300 0.000 0.763 172 L CB -0.550 41.340 42.059 -0.282 0.000 0.908 172 L HN 0.119 nan 8.230 nan 0.000 0.437 173 K N -0.540 119.749 120.400 -0.184 0.000 2.202 173 K HA 0.093 4.420 4.320 0.012 0.000 0.201 173 K C 0.153 176.665 176.600 -0.147 0.000 1.051 173 K CA 0.482 56.687 56.287 -0.137 0.000 0.977 173 K CB 0.332 32.780 32.500 -0.086 0.000 0.792 173 K HN 0.222 nan 8.250 nan 0.000 0.469 174 N N 1.625 120.229 118.700 -0.160 0.000 2.750 174 N HA 0.192 4.939 4.740 0.012 0.000 0.253 174 N C -2.792 172.606 175.510 -0.185 0.000 1.408 174 N CA -0.978 51.988 53.050 -0.140 0.000 0.780 174 N CB 1.587 40.032 38.487 -0.071 0.000 1.191 174 N HN 0.024 nan 8.380 nan 0.000 0.511 178 I N 1.809 122.459 120.570 0.134 0.000 2.335 178 I HA -0.107 4.070 4.170 0.012 0.000 0.251 178 I C 1.851 177.992 176.117 0.041 0.000 1.129 178 I CA 1.334 62.714 61.300 0.133 0.000 1.402 178 I CB -0.220 37.933 38.000 0.254 0.000 1.069 178 I HN 0.058 nan 8.210 nan 0.000 0.424 179 L N 0.284 121.527 121.223 0.033 0.000 2.042 179 L HA -0.245 4.103 4.340 0.012 0.000 0.210 179 L C 2.257 179.084 176.870 -0.071 0.000 1.076 179 L CA 1.381 56.184 54.840 -0.061 0.000 0.749 179 L CB -1.023 41.032 42.059 -0.006 0.000 0.893 179 L HN 0.332 nan 8.230 nan 0.000 0.432 180 N N 0.212 118.896 118.700 -0.027 0.000 2.188 180 N HA -0.122 4.625 4.740 0.012 0.000 0.184 180 N C 1.962 177.455 175.510 -0.029 0.000 1.018 180 N CA 1.196 54.232 53.050 -0.024 0.000 0.858 180 N CB -0.226 38.256 38.487 -0.008 0.000 0.989 180 N HN 0.347 nan 8.380 nan 0.000 0.426 181 L N 0.526 121.735 121.223 -0.022 0.000 2.093 181 L HA -0.081 4.266 4.340 0.012 0.000 0.208 181 L C 2.285 179.130 176.870 -0.043 0.000 1.085 181 L CA 0.676 55.505 54.840 -0.018 0.000 0.755 181 L CB -0.526 41.535 42.059 0.004 0.000 0.904 181 L HN -0.052 nan 8.230 nan 0.000 0.435 182 V N 0.004 119.859 119.914 -0.097 0.000 2.261 182 V HA -0.264 3.863 4.120 0.012 0.000 0.246 182 V C 2.661 178.696 176.094 -0.097 0.000 1.047 182 V CA 1.693 63.900 62.300 -0.154 0.000 1.015 182 V CB -0.630 30.935 31.823 -0.430 0.000 0.642 182 V HN 0.414 nan 8.190 nan 0.000 0.446 183 R N 0.224 120.670 120.500 -0.091 0.000 2.103 183 R HA -0.203 4.144 4.340 0.012 0.000 0.242 183 R C 1.930 178.216 176.300 -0.022 0.000 1.142 183 R CA 1.923 57.996 56.100 -0.045 0.000 0.960 183 R CB -0.586 29.693 30.300 -0.036 0.000 0.858 183 R HN 0.521 nan 8.270 nan 0.000 0.439 184 D N -0.101 120.285 120.400 -0.022 0.000 2.350 184 D HA -0.000 4.647 4.640 0.012 0.000 0.216 184 D C 0.348 176.643 176.300 -0.009 0.000 0.968 184 D CA 0.849 54.841 54.000 -0.012 0.000 0.894 184 D CB -0.002 40.792 40.800 -0.010 0.000 0.909 184 D HN 0.194 nan 8.370 nan 0.000 0.520 188 L N 3.754 125.041 121.223 0.107 0.000 2.322 188 L HA 0.811 5.159 4.340 0.012 0.000 0.252 188 L C 1.108 178.036 176.870 0.095 0.000 1.055 188 L CA -0.622 54.283 54.840 0.109 0.000 0.849 188 L CB 1.973 44.070 42.059 0.063 0.000 1.446 188 L HN 0.807 nan 8.230 nan 0.000 0.416 189 G N 0.534 109.385 108.800 0.084 0.000 2.155 189 G HA2 -0.183 3.785 3.960 0.012 0.000 0.257 189 G HA3 -0.183 3.785 3.960 0.012 0.000 0.257 189 G C -0.254 174.699 174.900 0.088 0.000 0.983 189 G CA 0.306 45.449 45.100 0.070 0.000 0.676 189 G HN 0.747 nan 8.290 nan 0.000 0.528 190 V N -3.618 116.377 119.914 0.134 0.000 3.046 190 V HA 0.855 4.983 4.120 0.012 0.000 0.316 190 V C 0.517 176.716 176.094 0.175 0.000 1.104 190 V CA -1.490 60.903 62.300 0.155 0.000 1.006 190 V CB 1.754 33.697 31.823 0.199 0.000 1.058 190 V HN 0.427 nan 8.190 nan 0.000 0.440 191 R N 1.009 121.599 120.500 0.149 0.000 2.438 191 R HA 0.675 5.022 4.340 0.012 0.000 0.287 191 R C -0.569 175.825 176.300 0.157 0.000 1.077 191 R CA 0.087 56.261 56.100 0.124 0.000 1.034 191 R CB 1.249 31.599 30.300 0.084 0.000 0.993 191 R HN 1.081 nan 8.270 nan 0.000 0.459 192 V N 0.314 120.277 119.914 0.082 0.000 3.130 192 V HA 0.618 4.746 4.120 0.012 0.000 0.310 192 V C -1.356 174.701 176.094 -0.062 0.000 1.158 192 V CA -1.141 61.154 62.300 -0.008 0.000 1.029 192 V CB 2.000 33.761 31.823 -0.104 0.000 1.057 192 V HN 0.736 nan 8.190 nan 0.000 0.436 193 K N 2.374 122.698 120.400 -0.126 0.000 2.413 193 K HA 0.659 4.986 4.320 0.012 0.000 0.257 193 K C -1.214 175.225 176.600 -0.269 0.000 0.946 193 K CA -0.635 55.548 56.287 -0.173 0.000 0.823 193 K CB 1.488 33.926 32.500 -0.104 0.000 1.109 193 K HN 0.721 nan 8.250 nan 0.000 0.427 194 I N 6.266 126.537 120.570 -0.499 0.000 2.325 194 I HA 0.219 4.396 4.170 0.012 0.000 0.291 194 I C -0.327 175.559 176.117 -0.385 0.000 1.019 194 I CA -0.485 60.502 61.300 -0.521 0.000 1.302 194 I CB 0.663 38.076 38.000 -0.978 0.000 1.401 194 I HN 0.628 nan 8.210 nan 0.000 0.485 195 L N 6.471 127.585 121.223 -0.181 0.000 2.272 195 L HA 0.729 5.077 4.340 0.012 0.000 0.289 195 L C 0.672 177.516 176.870 -0.043 0.000 1.032 195 L CA -0.057 54.723 54.840 -0.100 0.000 0.810 195 L CB 1.601 43.624 42.059 -0.058 0.000 1.205 195 L HN 0.831 nan 8.230 nan 0.000 0.422 196 G N 1.741 110.528 108.800 -0.023 0.000 2.929 196 G HA2 -0.004 3.964 3.960 0.012 0.000 0.123 196 G HA3 -0.004 3.964 3.960 0.012 0.000 0.123 196 G C -1.281 173.634 174.900 0.025 0.000 1.212 196 G CA -0.329 44.781 45.100 0.017 0.000 1.238 196 G HN 0.390 nan 8.290 nan 0.000 0.617 197 D N 1.460 121.887 120.400 0.045 0.000 2.455 197 D HA 0.488 5.135 4.640 0.012 0.000 0.234 197 D C 1.057 177.391 176.300 0.056 0.000 1.224 197 D CA 1.806 55.832 54.000 0.044 0.000 0.999 197 D CB -0.333 40.495 40.800 0.047 0.000 1.072 197 D HN 1.294 nan 8.370 nan 0.000 0.514 198 G N 2.159 110.983 108.800 0.040 0.000 2.513 198 G HA2 0.042 4.009 3.960 0.012 0.000 0.227 198 G HA3 0.042 4.009 3.960 0.012 0.000 0.227 198 G C -0.525 174.394 174.900 0.032 0.000 1.176 198 G CA 0.056 45.184 45.100 0.046 0.000 0.967 198 G HN 1.505 nan 8.290 nan 0.000 0.587 199 S N -1.419 114.316 115.700 0.059 0.000 2.683 199 S HA 0.773 5.250 4.470 0.012 0.000 0.278 199 S C -0.977 173.675 174.600 0.086 0.000 1.059 199 S CA 0.210 58.393 58.200 -0.028 0.000 0.847 199 S CB 1.307 64.466 63.200 -0.069 0.000 1.078 199 S HN 2.473 nan 8.310 nan 0.000 0.456 200 F N -1.030 118.923 119.950 0.005 0.000 2.668 200 F HA 0.904 5.439 4.527 0.013 0.000 0.309 200 F C -1.004 174.795 175.800 -0.001 0.000 1.117 200 F CA -0.892 57.109 58.000 0.001 0.000 0.951 200 F CB 1.008 40.007 39.000 -0.002 0.000 1.323 200 F HN 0.736 nan 8.300 nan 0.000 0.451 201 E N 0.378 120.721 120.200 0.239 0.000 2.244 201 E HA 0.788 5.145 4.350 0.012 0.000 0.266 201 E C -0.471 176.251 176.600 0.204 0.000 0.914 201 E CA -1.270 55.212 56.400 0.135 0.000 0.794 201 E CB 2.445 32.188 29.700 0.071 0.000 1.210 201 E HN 1.119 nan 8.360 nan 0.000 0.414 202 G N 0.894 109.778 108.800 0.141 0.000 2.349 202 G HA2 0.247 4.215 3.960 0.012 0.000 0.294 202 G HA3 0.247 4.215 3.960 0.012 0.000 0.294 202 G C -1.547 173.407 174.900 0.090 0.000 1.380 202 G CA -0.857 44.315 45.100 0.121 0.000 0.811 202 G HN 0.279 nan 8.290 nan 0.000 0.519 203 I N 1.502 122.115 120.570 0.072 0.000 2.371 203 I HA 0.463 4.640 4.170 0.012 0.000 0.290 203 I C 1.116 177.267 176.117 0.057 0.000 1.028 203 I CA -0.583 60.757 61.300 0.067 0.000 1.345 203 I CB 0.941 38.972 38.000 0.052 0.000 1.407 203 I HN 0.691 nan 8.210 nan 0.000 0.501 204 A N 7.044 129.905 122.820 0.068 0.000 2.457 204 A HA 0.210 4.537 4.320 0.012 0.000 0.298 204 A C 1.150 178.753 177.584 0.032 0.000 1.288 204 A CA -0.300 51.759 52.037 0.036 0.000 0.956 204 A CB -0.101 18.942 19.000 0.072 0.000 1.135 204 A HN 0.723 nan 8.150 nan 0.000 0.535 205 E N 1.154 121.357 120.200 0.005 0.000 2.086 205 E HA 0.039 4.396 4.350 0.012 0.000 0.190 205 E C 0.130 176.729 176.600 -0.001 0.000 0.975 205 E CA 1.154 57.558 56.400 0.007 0.000 0.813 205 E CB 0.180 29.881 29.700 0.001 0.000 0.768 205 E HN 0.888 nan 8.360 nan 0.000 0.457 206 D N -1.537 118.847 120.400 -0.025 0.000 2.871 206 D HA 0.153 4.800 4.640 0.012 0.000 0.330 206 D C -1.561 174.705 176.300 -0.056 0.000 1.364 206 D CA -0.559 53.426 54.000 -0.025 0.000 0.759 206 D CB 0.353 41.149 40.800 -0.008 0.000 1.325 206 D HN -0.034 nan 8.370 nan 0.000 0.452 207 I N -0.765 119.787 120.570 -0.030 0.000 2.603 207 I HA 0.709 4.887 4.170 0.012 0.000 0.300 207 I C -0.300 175.843 176.117 0.042 0.000 1.017 207 I CA -0.844 60.453 61.300 -0.005 0.000 1.098 207 I CB 1.692 39.712 38.000 0.034 0.000 1.279 207 I HN 0.349 nan 8.210 nan 0.000 0.437 208 D N 3.003 123.461 120.400 0.097 0.000 2.507 208 D HA 0.063 4.710 4.640 0.012 0.000 0.280 208 D C 0.654 177.053 176.300 0.165 0.000 1.219 208 D CA -0.293 53.783 54.000 0.126 0.000 1.085 208 D CB 0.208 41.099 40.800 0.151 0.000 1.134 208 D HN 0.717 nan 8.370 nan 0.000 0.583 209 D N -1.198 119.312 120.400 0.182 0.000 2.392 209 D HA -0.144 4.503 4.640 0.012 0.000 0.228 209 D C 0.729 177.030 176.300 0.003 0.000 1.003 209 D CA 0.462 54.514 54.000 0.086 0.000 0.917 209 D CB -0.408 40.415 40.800 0.038 0.000 0.890 209 D HN 0.283 nan 8.370 nan 0.000 0.532 210 F N -0.286 119.751 119.950 0.145 0.000 2.661 210 F HA 0.372 4.906 4.527 0.012 0.000 0.306 210 F C 1.948 177.928 175.800 0.301 0.000 1.094 210 F CA 0.069 58.183 58.000 0.190 0.000 1.254 210 F CB 0.978 40.070 39.000 0.153 0.000 1.040 210 F HN 0.135 nan 8.300 nan 0.000 0.562 211 G N 1.014 110.087 108.800 0.455 0.000 2.159 211 G HA2 -0.301 3.666 3.960 0.012 0.000 0.256 211 G HA3 -0.301 3.666 3.960 0.012 0.000 0.256 211 G C 0.500 175.811 174.900 0.684 0.000 0.977 211 G CA -0.416 45.052 45.100 0.614 0.000 0.652 211 G HN 0.303 nan 8.290 nan 0.000 0.531 212 R N -0.518 120.259 120.500 0.461 0.000 2.543 212 R HA 0.461 4.809 4.340 0.012 0.000 0.277 212 R C 0.291 176.605 176.300 0.023 0.000 1.074 212 R CA -0.659 55.638 56.100 0.329 0.000 1.076 212 R CB 0.820 31.245 30.300 0.207 0.000 0.993 212 R HN 0.215 nan 8.270 nan 0.000 0.459 213 L N 4.409 125.378 121.223 -0.424 0.000 2.319 213 L HA 0.207 4.554 4.340 0.012 0.000 0.280 213 L C -0.588 176.086 176.870 -0.326 0.000 1.099 213 L CA 0.131 54.531 54.840 -0.733 0.000 0.828 213 L CB 0.643 41.742 42.059 -1.600 0.000 1.150 213 L HN 0.422 nan 8.230 nan 0.000 0.442 214 I N 6.822 127.277 120.570 -0.193 0.000 2.304 214 I HA 0.281 4.458 4.170 0.012 0.000 0.291 214 I C -0.094 175.982 176.117 -0.069 0.000 1.018 214 I CA -0.315 60.929 61.300 -0.092 0.000 1.260 214 I CB 0.851 38.822 38.000 -0.048 0.000 1.390 214 I HN 0.401 nan 8.210 nan 0.000 0.475 215 I N 6.524 127.076 120.570 -0.030 0.000 2.433 215 I HA 0.373 4.550 4.170 0.012 0.000 0.292 215 I C 0.340 176.463 176.117 0.010 0.000 1.001 215 I CA -0.699 60.617 61.300 0.028 0.000 1.119 215 I CB 1.853 39.955 38.000 0.170 0.000 1.289 215 I HN 0.518 nan 8.210 nan 0.000 0.438 216 R N 5.964 126.476 120.500 0.020 0.000 2.246 216 R HA 0.526 4.874 4.340 0.012 0.000 0.332 216 R C -1.201 175.112 176.300 0.022 0.000 0.974 216 R CA -0.688 55.415 56.100 0.005 0.000 0.837 216 R CB 0.837 31.141 30.300 0.007 0.000 1.145 216 R HN 0.361 nan 8.270 nan 0.000 0.467 217 L N 3.206 124.429 121.223 -0.001 0.000 2.453 217 L HA 0.094 4.441 4.340 0.012 0.000 0.261 217 L C 1.358 178.236 176.870 0.013 0.000 1.179 217 L CA 0.290 55.141 54.840 0.018 0.000 0.813 217 L CB 0.818 42.864 42.059 -0.022 0.000 1.110 217 L HN 0.643 nan 8.230 nan 0.000 0.466 218 D N -0.264 120.151 120.400 0.025 0.000 2.190 218 D HA -0.174 4.473 4.640 0.012 0.000 0.200 218 D C 1.958 178.262 176.300 0.007 0.000 0.992 218 D CA 1.697 55.708 54.000 0.018 0.000 0.854 218 D CB 0.011 40.824 40.800 0.023 0.000 0.936 218 D HN 0.708 nan 8.370 nan 0.000 0.462 219 S N -0.917 114.783 115.700 -0.001 0.000 2.474 219 S HA 0.090 4.567 4.470 0.012 0.000 0.235 219 S C 1.842 176.434 174.600 -0.012 0.000 0.997 219 S CA 1.173 59.369 58.200 -0.008 0.000 0.949 219 S CB 0.191 63.382 63.200 -0.015 0.000 0.766 219 S HN 0.376 nan 8.310 nan 0.000 0.517 220 G N 0.721 109.512 108.800 -0.014 0.000 2.201 220 G HA2 -0.253 3.714 3.960 0.012 0.000 0.212 220 G HA3 -0.253 3.714 3.960 0.012 0.000 0.212 220 G C -0.159 174.723 174.900 -0.029 0.000 0.994 220 G CA 0.074 45.165 45.100 -0.016 0.000 0.644 220 G HN 0.721 nan 8.290 nan 0.000 0.508 221 E N 0.681 120.856 120.200 -0.043 0.000 2.414 221 E HA 0.385 4.742 4.350 0.012 0.000 0.263 221 E C -0.106 176.446 176.600 -0.080 0.000 1.000 221 E CA -0.129 56.230 56.400 -0.067 0.000 0.914 221 E CB 0.708 30.353 29.700 -0.092 0.000 0.948 221 E HN 0.161 nan 8.360 nan 0.000 0.444 222 V N 5.447 125.312 119.914 -0.082 0.000 2.398 222 V HA 0.322 4.449 4.120 0.012 0.000 0.286 222 V C -0.006 176.017 176.094 -0.119 0.000 1.026 222 V CA -0.531 61.720 62.300 -0.081 0.000 0.868 222 V CB 1.540 33.333 31.823 -0.051 0.000 0.982 222 V HN 0.631 nan 8.190 nan 0.000 0.443 223 K N 3.641 123.954 120.400 -0.145 0.000 2.259 223 K HA 0.617 4.944 4.320 0.012 0.000 0.249 223 K C -0.937 175.614 176.600 -0.083 0.000 0.942 223 K CA -0.922 55.257 56.287 -0.180 0.000 0.816 223 K CB 2.438 34.682 32.500 -0.425 0.000 1.155 223 K HN 0.538 nan 8.250 nan 0.000 0.428 224 K N 2.075 122.443 120.400 -0.053 0.000 2.339 224 K HA 0.303 4.630 4.320 0.012 0.000 0.264 224 K C -0.802 175.813 176.600 0.025 0.000 0.986 224 K CA -0.696 55.578 56.287 -0.021 0.000 0.866 224 K CB 1.777 34.269 32.500 -0.015 0.000 1.103 224 K HN 0.189 nan 8.250 nan 0.000 0.441 225 V N 5.190 125.109 119.914 0.008 0.000 2.406 225 V HA 0.313 4.440 4.120 0.012 0.000 0.272 225 V C 0.264 176.505 176.094 0.245 0.000 1.043 225 V CA -0.672 61.683 62.300 0.092 0.000 0.915 225 V CB 0.736 32.547 31.823 -0.020 0.000 0.988 225 V HN 0.648 nan 8.190 nan 0.000 0.466 226 I N 5.239 125.992 120.570 0.306 0.000 2.385 226 I HA 0.312 4.489 4.170 0.012 0.000 0.294 226 I C -0.221 176.165 176.117 0.449 0.000 0.988 226 I CA -0.787 60.727 61.300 0.358 0.000 1.265 226 I CB 1.217 39.315 38.000 0.164 0.000 1.388 226 I HN 0.742 nan 8.210 nan 0.000 0.480 227 Y N 5.980 126.480 120.300 0.333 0.000 2.377 227 Y HA 0.672 5.230 4.550 0.014 0.000 0.330 227 Y C 0.275 176.177 175.900 0.003 0.000 1.108 227 Y CA -0.204 57.932 58.100 0.059 0.000 1.308 227 Y CB 0.952 39.182 38.460 -0.384 0.000 1.216 227 Y HN 0.667 nan 8.280 nan 0.000 0.518 228 G N 3.244 112.041 108.800 -0.006 0.000 3.218 228 G HA2 0.031 3.998 3.960 0.012 0.000 0.143 228 G HA3 0.031 3.998 3.960 0.012 0.000 0.143 228 G C -1.403 173.508 174.900 0.019 0.000 1.220 228 G CA -0.218 44.813 45.100 -0.115 0.000 1.382 228 G HN 0.555 nan 8.290 nan 0.000 0.682 229 D N 0.956 121.367 120.400 0.017 0.000 2.631 229 D HA 0.481 5.128 4.640 0.012 0.000 0.227 229 D C -0.702 175.630 176.300 0.052 0.000 1.146 229 D CA -0.161 53.858 54.000 0.031 0.000 1.009 229 D CB 0.515 41.324 40.800 0.014 0.000 1.057 229 D HN 0.381 nan 8.370 nan 0.000 0.509 230 V N 1.433 121.395 119.914 0.080 0.000 2.808 230 V HA 0.579 4.706 4.120 0.012 0.000 0.308 230 V C -1.053 175.093 176.094 0.087 0.000 1.099 230 V CA -0.489 61.867 62.300 0.093 0.000 0.920 230 V CB 2.192 34.113 31.823 0.163 0.000 1.014 230 V HN 0.314 nan 8.190 nan 0.000 0.425 231 S N 6.621 122.349 115.700 0.046 0.000 2.482 231 S HA 0.653 5.130 4.470 0.012 0.000 0.303 231 S C -0.661 173.941 174.600 0.004 0.000 1.091 231 S CA -0.456 57.762 58.200 0.029 0.000 1.057 231 S CB 1.616 64.823 63.200 0.011 0.000 1.031 231 S HN 0.862 nan 8.310 nan 0.000 0.485 232 L N 3.684 124.912 121.223 0.008 0.000 2.307 232 L HA 0.655 5.002 4.340 0.012 0.000 0.282 232 L C -0.775 175.993 176.870 -0.169 0.000 1.051 232 L CA -0.490 54.304 54.840 -0.077 0.000 0.804 232 L CB 0.483 42.529 42.059 -0.021 0.000 1.197 232 L HN 0.475 nan 8.230 nan 0.000 0.431 233 R N 4.480 124.845 120.500 -0.224 0.000 2.575 233 R HA 0.404 4.751 4.340 0.012 0.000 0.293 233 R C -1.331 174.848 176.300 -0.202 0.000 0.983 233 R CA -0.572 55.427 56.100 -0.168 0.000 0.887 233 R CB 1.664 31.927 30.300 -0.062 0.000 1.184 233 R HN 0.425 nan 8.270 nan 0.000 0.445 234 F N 2.033 122.026 119.950 0.072 0.000 2.382 234 F HA 0.413 4.949 4.527 0.016 0.000 0.331 234 F C 1.178 176.973 175.800 -0.009 0.000 1.121 234 F CA -0.297 57.735 58.000 0.053 0.000 1.183 234 F CB 0.619 39.678 39.000 0.097 0.000 1.207 234 F HN 0.154 nan 8.300 nan 0.000 0.555 235 L N 0.000 121.331 121.223 0.181 0.000 2.949 235 L HA 0.000 4.347 4.340 0.012 0.000 0.249 235 L CA 0.000 54.881 54.840 0.069 0.000 0.813 235 L CB 0.000 42.091 42.059 0.054 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502