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 1kpg_1_B DATA FIRST_RESID 4 DATA SEQUENCE ELKPHFANVQ AHYDLSDDFF RLFLDPTQTY SCAYFERDDX TLQEAQIAKI DATA SEQUENCE DLALGKLGLQ PGXTLLDVGC GWGATXXRAV EKYDVNVVGL TLSKNQANHV DATA SEQUENCE QQLVANSENL RSKRVLLAGW EQFDEPVDRI VSIGAFEHFG HERYDAFFSL DATA SEQUENCE AHRLLPADGV XLLHTITGLH PKEIHERGLP XSFTFARFLK FIVTEIFPGG DATA SEQUENCE RLPSIPXVQE CASANGFTVT RVQSLQPHYA KTLDLWSAAL QANKGQAIAL DATA SEQUENCE QSEEVYERYX KYLTGCAEXF RIGYIDVNQF TCQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.557 176.600 -0.072 0.000 1.382 4 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 4 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 5 L N 3.569 124.727 121.223 -0.109 0.000 2.283 5 L HA 0.383 4.723 4.340 -0.000 0.000 0.287 5 L C -0.214 176.506 176.870 -0.250 0.000 1.073 5 L CA -0.113 54.619 54.840 -0.179 0.000 0.822 5 L CB 0.723 42.648 42.059 -0.223 0.000 1.186 5 L HN -0.063 nan 8.230 nan 0.000 0.436 6 K N 4.851 125.110 120.400 -0.235 0.000 2.285 6 K HA 0.326 4.646 4.320 -0.000 0.000 0.286 6 K C -2.255 174.098 176.600 -0.413 0.000 1.072 6 K CA -1.787 54.362 56.287 -0.229 0.000 0.913 6 K CB 0.530 32.951 32.500 -0.131 0.000 1.067 6 K HN 0.238 nan 8.250 nan 0.000 0.479 7 P HA -0.065 nan 4.420 nan 0.000 0.266 7 P C -0.897 176.016 177.300 -0.644 0.000 1.193 7 P CA 0.091 62.759 63.100 -0.719 0.000 0.770 7 P CB 0.325 31.394 31.700 -1.051 0.000 0.836 8 H N 1.601 120.457 119.070 -0.357 0.000 2.855 8 H HA 0.167 4.723 4.556 -0.000 0.000 0.238 8 H C 0.713 175.950 175.328 -0.151 0.000 1.847 8 H CA 0.087 56.037 56.048 -0.163 0.000 1.368 8 H CB -1.125 28.594 29.762 -0.072 0.000 1.758 8 H HN 0.417 nan 8.280 nan 0.000 0.546 9 F N 1.028 120.997 119.950 0.032 0.000 2.095 9 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 9 F C 2.556 178.391 175.800 0.059 0.000 1.104 9 F CA 1.108 59.125 58.000 0.027 0.000 1.232 9 F CB -0.287 38.711 39.000 -0.003 0.000 0.987 9 F HN 0.574 nan 8.300 nan 0.000 0.475 10 A N 0.715 123.686 122.820 0.253 0.000 1.859 10 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 10 A C 2.109 179.783 177.584 0.150 0.000 1.198 10 A CA 2.287 54.426 52.037 0.170 0.000 0.629 10 A CB -1.064 18.014 19.000 0.129 0.000 0.830 10 A HN 0.393 nan 8.150 nan 0.000 0.446 11 N N -0.021 118.766 118.700 0.145 0.000 2.069 11 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 11 N C 1.730 177.334 175.510 0.157 0.000 1.031 11 N CA 1.815 54.943 53.050 0.129 0.000 0.852 11 N CB -0.746 37.805 38.487 0.106 0.000 1.018 11 N HN 0.301 nan 8.380 nan 0.000 0.423 12 V N 1.361 121.360 119.914 0.142 0.000 2.379 12 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 12 V C 2.249 178.511 176.094 0.280 0.000 1.044 12 V CA 1.433 63.822 62.300 0.149 0.000 1.036 12 V CB -0.591 31.227 31.823 -0.008 0.000 0.664 12 V HN 0.297 nan 8.190 nan 0.000 0.453 13 Q N -0.030 119.909 119.800 0.232 0.000 2.224 13 Q HA -0.104 4.236 4.340 -0.000 0.000 0.203 13 Q C 2.389 178.513 176.000 0.207 0.000 0.970 13 Q CA 1.381 57.325 55.803 0.235 0.000 0.865 13 Q CB -0.412 28.445 28.738 0.198 0.000 0.922 13 Q HN 0.674 nan 8.270 nan 0.000 0.445 14 A N 0.219 123.142 122.820 0.173 0.000 1.986 14 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 14 A C 1.647 179.314 177.584 0.140 0.000 1.171 14 A CA 2.074 54.188 52.037 0.127 0.000 0.640 14 A CB -0.483 18.576 19.000 0.099 0.000 0.811 14 A HN 0.471 nan 8.150 nan 0.000 0.451 15 H N -2.936 116.174 119.070 0.066 0.000 2.334 15 H HA 0.107 4.662 4.556 -0.000 0.000 0.315 15 H C 1.737 177.188 175.328 0.206 0.000 1.056 15 H CA 1.231 57.296 56.048 0.028 0.000 1.418 15 H CB -0.128 29.495 29.762 -0.232 0.000 1.464 15 H HN 0.429 nan 8.280 nan 0.000 0.587 16 Y N 0.259 120.870 120.300 0.519 0.000 2.421 16 Y HA -0.079 4.471 4.550 -0.000 0.000 0.292 16 Y C 1.160 177.281 175.900 0.368 0.000 1.136 16 Y CA 0.840 59.140 58.100 0.333 0.000 1.255 16 Y CB 0.189 38.665 38.460 0.027 0.000 0.991 16 Y HN 0.304 nan 8.280 nan 0.000 0.552 17 D N -0.245 120.394 120.400 0.398 0.000 2.358 17 D HA 0.014 4.654 4.640 -0.000 0.000 0.224 17 D C 1.791 178.254 176.300 0.271 0.000 1.123 17 D CA 0.087 54.277 54.000 0.316 0.000 0.833 17 D CB 0.114 41.040 40.800 0.210 0.000 0.946 17 D HN 0.247 nan 8.370 nan 0.000 0.505 18 L N 0.298 121.712 121.223 0.319 0.000 2.012 18 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 18 L C 0.383 177.286 176.870 0.055 0.000 1.073 18 L CA 1.274 56.163 54.840 0.083 0.000 0.748 18 L CB 0.010 41.991 42.059 -0.129 0.000 0.891 18 L HN 0.014 nan 8.230 nan 0.000 0.431 19 S N -2.394 113.437 115.700 0.218 0.000 2.779 19 S HA 0.084 4.553 4.470 -0.000 0.000 0.311 19 S C -0.012 174.763 174.600 0.291 0.000 0.807 19 S CA -0.354 57.952 58.200 0.177 0.000 0.761 19 S CB -0.500 62.720 63.200 0.034 0.000 0.974 19 S HN 0.288 nan 8.310 nan 0.000 0.518 20 D N 2.518 123.070 120.400 0.253 0.000 2.144 20 D HA -0.038 4.602 4.640 -0.000 0.000 0.199 20 D C 1.244 177.506 176.300 -0.064 0.000 0.984 20 D CA 1.266 55.331 54.000 0.108 0.000 0.834 20 D CB 0.039 40.856 40.800 0.029 0.000 0.955 20 D HN 0.646 nan 8.370 nan 0.000 0.465 21 D N -0.732 119.656 120.400 -0.021 0.000 2.219 21 D HA -0.114 4.525 4.640 -0.000 0.000 0.205 21 D C 1.679 177.923 176.300 -0.094 0.000 0.970 21 D CA 0.253 54.213 54.000 -0.067 0.000 0.851 21 D CB -0.208 40.579 40.800 -0.022 0.000 0.943 21 D HN 0.198 nan 8.370 nan 0.000 0.488 22 F N 0.121 119.934 119.950 -0.228 0.000 2.128 22 F HA -0.072 4.455 4.527 -0.000 0.000 0.295 22 F C 1.912 177.447 175.800 -0.441 0.000 1.100 22 F CA 1.108 58.906 58.000 -0.337 0.000 1.260 22 F CB -0.476 38.229 39.000 -0.492 0.000 1.009 22 F HN -0.161 nan 8.300 nan 0.000 0.476 23 F N 0.517 120.224 119.950 -0.406 0.000 2.216 23 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 23 F C 2.622 177.759 175.800 -1.105 0.000 1.085 23 F CA 1.432 58.865 58.000 -0.944 0.000 1.326 23 F CB -0.607 37.899 39.000 -0.824 0.000 1.027 23 F HN -0.120 nan 8.300 nan 0.000 0.497 24 R N 0.984 121.151 120.500 -0.556 0.000 2.200 24 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 24 R C 1.849 177.914 176.300 -0.392 0.000 1.127 24 R CA 0.982 56.800 56.100 -0.471 0.000 0.989 24 R CB -0.382 29.724 30.300 -0.324 0.000 0.869 24 R HN 0.358 nan 8.270 nan 0.000 0.459 25 L N 0.081 121.057 121.223 -0.411 0.000 2.275 25 L HA -0.093 4.246 4.340 -0.000 0.000 0.215 25 L C 1.583 178.389 176.870 -0.107 0.000 1.119 25 L CA 1.114 55.806 54.840 -0.247 0.000 0.790 25 L CB -0.183 41.711 42.059 -0.276 0.000 0.919 25 L HN 0.354 nan 8.230 nan 0.000 0.443 26 F N -2.995 116.791 119.950 -0.274 0.000 2.834 26 F HA 0.377 4.904 4.527 -0.000 0.000 0.332 26 F C 0.555 176.259 175.800 -0.161 0.000 1.056 26 F CA -0.791 57.113 58.000 -0.161 0.000 1.178 26 F CB -0.241 38.666 39.000 -0.155 0.000 1.037 26 F HN -0.307 nan 8.300 nan 0.000 0.580 27 L N 3.036 123.863 121.223 -0.661 0.000 2.439 27 L HA 0.202 4.542 4.340 -0.000 0.000 0.261 27 L C 0.497 177.304 176.870 -0.104 0.000 1.153 27 L CA -0.885 53.681 54.840 -0.456 0.000 0.808 27 L CB 0.385 42.013 42.059 -0.718 0.000 1.126 27 L HN 0.256 nan 8.230 nan 0.000 0.460 28 D N 1.387 121.849 120.400 0.102 0.000 2.363 28 D HA 0.024 4.664 4.640 -0.000 0.000 0.240 28 D C -2.085 174.207 176.300 -0.013 0.000 1.236 28 D CA -1.298 52.755 54.000 0.088 0.000 0.927 28 D CB 0.838 41.727 40.800 0.148 0.000 1.150 28 D HN 0.203 nan 8.370 nan 0.000 0.458 29 P HA -0.199 nan 4.420 nan 0.000 0.218 29 P C 1.448 178.734 177.300 -0.023 0.000 1.152 29 P CA 2.718 65.801 63.100 -0.029 0.000 0.857 29 P CB -0.219 31.479 31.700 -0.003 0.000 0.787 30 T N -4.886 109.677 114.554 0.015 0.000 3.072 30 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 30 T C 0.806 175.534 174.700 0.046 0.000 1.127 30 T CA 0.442 62.570 62.100 0.047 0.000 1.107 30 T CB -0.764 68.145 68.868 0.068 0.000 0.910 30 T HN 0.030 nan 8.240 nan 0.000 0.513 31 Q N 0.379 120.155 119.800 -0.039 0.000 2.503 31 Q HA -0.122 4.218 4.340 -0.000 0.000 0.267 31 Q C -0.318 175.752 176.000 0.117 0.000 1.030 31 Q CA 1.028 56.751 55.803 -0.133 0.000 1.041 31 Q CB -3.041 25.510 28.738 -0.311 0.000 1.406 31 Q HN 0.674 nan 8.270 nan 0.000 0.524 32 T N 1.110 115.767 114.554 0.171 0.000 2.870 32 T HA 0.207 4.557 4.350 -0.000 0.000 0.300 32 T C 0.028 174.981 174.700 0.422 0.000 0.989 32 T CA -0.034 62.231 62.100 0.274 0.000 1.139 32 T CB 0.465 69.463 68.868 0.217 0.000 0.920 32 T HN 0.135 nan 8.240 nan 0.000 0.537 33 Y N 4.413 124.897 120.300 0.307 0.000 2.635 33 Y HA 0.447 4.997 4.550 -0.000 0.000 0.373 33 Y C 0.023 176.216 175.900 0.488 0.000 1.000 33 Y CA -1.389 56.932 58.100 0.368 0.000 1.219 33 Y CB -0.704 37.982 38.460 0.377 0.000 1.294 33 Y HN 0.787 nan 8.280 nan 0.000 0.612 34 S N -0.561 115.578 115.700 0.731 0.000 2.595 34 S HA 0.207 4.677 4.470 -0.000 0.000 0.270 34 S C -0.943 173.745 174.600 0.146 0.000 1.145 34 S CA -1.038 57.406 58.200 0.407 0.000 0.825 34 S CB 0.662 63.890 63.200 0.047 0.000 1.107 34 S HN 0.373 nan 8.310 nan 0.000 0.461 35 C N 2.596 121.640 119.300 -0.426 0.000 2.517 35 C HA 0.505 4.965 4.460 -0.000 0.000 0.403 35 C C 1.271 176.080 174.990 -0.301 0.000 1.467 35 C CA 0.646 59.106 59.018 -0.931 0.000 1.542 35 C CB -1.986 24.971 27.740 -1.306 0.000 2.482 35 C HN 1.127 nan 8.230 nan 0.000 0.610 36 A N 5.560 128.252 122.820 -0.212 0.000 2.296 36 A HA 0.540 4.859 4.320 -0.000 0.000 0.264 36 A C -0.827 176.708 177.584 -0.082 0.000 1.097 36 A CA -0.240 51.711 52.037 -0.143 0.000 0.811 36 A CB 0.229 19.078 19.000 -0.252 0.000 1.072 36 A HN 1.169 nan 8.150 nan 0.000 0.495 37 Y N 0.305 120.377 120.300 -0.379 0.000 2.363 37 Y HA 0.547 5.097 4.550 -0.000 0.000 0.325 37 Y C -1.447 174.215 175.900 -0.398 0.000 0.984 37 Y CA -1.818 56.017 58.100 -0.442 0.000 1.248 37 Y CB 0.722 38.965 38.460 -0.361 0.000 1.116 37 Y HN 0.430 nan 8.280 nan 0.000 0.470 38 F N 5.658 125.415 119.950 -0.322 0.000 2.640 38 F HA 0.191 4.718 4.527 -0.000 0.000 0.354 38 F C 1.512 177.057 175.800 -0.425 0.000 1.213 38 F CA -0.292 57.576 58.000 -0.220 0.000 1.314 38 F CB -0.023 39.007 39.000 0.049 0.000 1.679 38 F HN 0.673 nan 8.300 nan 0.000 0.622 39 E N 0.434 120.113 120.200 -0.868 0.000 2.333 39 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 39 E C 0.879 177.340 176.600 -0.233 0.000 1.007 39 E CA 0.596 56.560 56.400 -0.728 0.000 0.845 39 E CB 0.288 29.508 29.700 -0.801 0.000 0.766 39 E HN 0.389 nan 8.360 nan 0.000 0.507 40 R N 0.670 121.080 120.500 -0.151 0.000 2.409 40 R HA 0.072 4.411 4.340 -0.000 0.000 0.313 40 R C -0.574 175.744 176.300 0.030 0.000 0.953 40 R CA -0.351 55.720 56.100 -0.048 0.000 0.849 40 R CB 1.110 31.378 30.300 -0.052 0.000 1.171 40 R HN -0.099 nan 8.270 nan 0.000 0.458 41 D N 1.267 121.688 120.400 0.035 0.000 2.192 41 D HA -0.247 4.393 4.640 -0.000 0.000 0.189 41 D C 0.516 176.859 176.300 0.072 0.000 1.007 41 D CA 2.160 56.188 54.000 0.046 0.000 0.859 41 D CB 0.219 41.024 40.800 0.009 0.000 0.936 41 D HN 0.676 nan 8.370 nan 0.000 0.447 45 L N 1.003 122.271 121.223 0.076 0.000 2.042 45 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 45 L C 2.760 179.601 176.870 -0.048 0.000 1.076 45 L CA 2.530 57.388 54.840 0.030 0.000 0.749 45 L CB -0.969 41.181 42.059 0.150 0.000 0.893 45 L HN 0.914 nan 8.230 nan 0.000 0.432 46 Q N -0.537 119.264 119.800 0.001 0.000 2.030 46 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 46 Q C 2.051 178.018 176.000 -0.054 0.000 0.986 46 Q CA 2.344 58.144 55.803 -0.004 0.000 0.843 46 Q CB -0.152 28.593 28.738 0.013 0.000 0.904 46 Q HN 0.696 nan 8.270 nan 0.000 0.420 47 E N -0.004 120.151 120.200 -0.076 0.000 2.077 47 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 47 E C 1.916 178.409 176.600 -0.179 0.000 0.989 47 E CA 0.955 57.297 56.400 -0.098 0.000 0.800 47 E CB -0.190 29.461 29.700 -0.083 0.000 0.746 47 E HN 0.475 nan 8.360 nan 0.000 0.452 48 A N 1.030 123.652 122.820 -0.329 0.000 1.930 48 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 48 A C 2.138 179.530 177.584 -0.321 0.000 1.175 48 A CA 1.381 53.087 52.037 -0.552 0.000 0.627 48 A CB -0.306 17.868 19.000 -1.378 0.000 0.815 48 A HN 0.072 nan 8.150 nan 0.000 0.443 49 Q N -0.363 119.318 119.800 -0.198 0.000 2.079 49 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 49 Q C 1.819 177.802 176.000 -0.029 0.000 0.974 49 Q CA 1.265 57.029 55.803 -0.066 0.000 0.840 49 Q CB -0.234 28.517 28.738 0.021 0.000 0.898 49 Q HN 0.581 nan 8.270 nan 0.000 0.430 50 I N -0.004 120.545 120.570 -0.034 0.000 2.315 50 I HA -0.160 4.009 4.170 -0.000 0.000 0.248 50 I C 1.995 178.113 176.117 0.002 0.000 1.117 50 I CA 1.237 62.534 61.300 -0.006 0.000 1.404 50 I CB -1.569 36.426 38.000 -0.010 0.000 1.071 50 I HN 0.171 nan 8.210 nan 0.000 0.419 51 A N 0.768 123.572 122.820 -0.027 0.000 1.902 51 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 51 A C 2.420 180.085 177.584 0.134 0.000 1.181 51 A CA 1.657 53.710 52.037 0.028 0.000 0.623 51 A CB -0.490 18.461 19.000 -0.080 0.000 0.818 51 A HN 0.267 nan 8.150 nan 0.000 0.443 52 K N 0.224 120.673 120.400 0.082 0.000 2.097 52 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 52 K C 1.804 178.414 176.600 0.016 0.000 1.050 52 K CA 1.462 57.779 56.287 0.050 0.000 0.938 52 K CB -0.405 32.102 32.500 0.011 0.000 0.718 52 K HN 0.545 nan 8.250 nan 0.000 0.442 53 I N 1.402 121.984 120.570 0.020 0.000 2.252 53 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 53 I C 1.704 177.849 176.117 0.046 0.000 1.102 53 I CA 1.326 62.639 61.300 0.022 0.000 1.385 53 I CB -0.308 37.712 38.000 0.034 0.000 1.064 53 I HN 0.100 nan 8.210 nan 0.000 0.414 54 D N 0.669 121.109 120.400 0.068 0.000 2.144 54 D HA -0.152 4.488 4.640 -0.000 0.000 0.200 54 D C 1.984 178.331 176.300 0.078 0.000 0.978 54 D CA 0.952 55.014 54.000 0.103 0.000 0.833 54 D CB -0.228 40.628 40.800 0.094 0.000 0.961 54 D HN 0.164 nan 8.370 nan 0.000 0.470 55 L N 0.707 121.954 121.223 0.040 0.000 2.046 55 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 55 L C 2.042 178.882 176.870 -0.051 0.000 1.077 55 L CA 1.768 56.590 54.840 -0.030 0.000 0.747 55 L CB -0.646 41.307 42.059 -0.175 0.000 0.896 55 L HN -0.021 nan 8.230 nan 0.000 0.432 56 A N -0.602 122.196 122.820 -0.036 0.000 1.873 56 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 56 A C 2.227 179.777 177.584 -0.056 0.000 1.186 56 A CA 1.769 53.784 52.037 -0.038 0.000 0.616 56 A CB -0.841 18.150 19.000 -0.014 0.000 0.823 56 A HN 0.480 nan 8.150 nan 0.000 0.442 57 L N -0.585 120.608 121.223 -0.049 0.000 2.046 57 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 57 L C 2.722 179.461 176.870 -0.218 0.000 1.077 57 L CA 1.044 55.795 54.840 -0.147 0.000 0.747 57 L CB -0.874 41.128 42.059 -0.095 0.000 0.896 57 L HN 0.488 nan 8.230 nan 0.000 0.432 58 G N 0.048 108.822 108.800 -0.042 0.000 2.527 58 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 58 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 58 G C 1.540 176.419 174.900 -0.034 0.000 1.117 58 G CA 0.429 45.543 45.100 0.022 0.000 0.759 58 G HN 0.379 nan 8.290 nan 0.000 0.556 59 K N -0.503 119.857 120.400 -0.067 0.000 2.374 59 K HA 0.333 4.653 4.320 -0.000 0.000 0.196 59 K C 1.686 178.243 176.600 -0.072 0.000 1.023 59 K CA -0.193 56.059 56.287 -0.059 0.000 1.103 59 K CB 0.286 32.751 32.500 -0.060 0.000 0.848 59 K HN 0.256 nan 8.250 nan 0.000 0.528 60 L N 0.009 121.162 121.223 -0.117 0.000 2.509 60 L HA 0.146 4.486 4.340 -0.000 0.000 0.222 60 L C 0.884 177.692 176.870 -0.103 0.000 1.123 60 L CA 0.154 54.925 54.840 -0.115 0.000 0.856 60 L CB -0.069 41.898 42.059 -0.153 0.000 0.985 60 L HN 0.322 nan 8.230 nan 0.000 0.456 61 G N 1.591 110.330 108.800 -0.102 0.000 2.295 61 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.287 61 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.287 61 G C 0.104 174.964 174.900 -0.067 0.000 1.055 61 G CA -0.158 44.909 45.100 -0.054 0.000 0.922 61 G HN 0.228 nan 8.290 nan 0.000 0.503 62 L N -0.110 121.018 121.223 -0.159 0.000 2.453 62 L HA 0.297 4.637 4.340 -0.000 0.000 0.272 62 L C 0.626 177.515 176.870 0.031 0.000 1.182 62 L CA 0.054 54.817 54.840 -0.129 0.000 0.858 62 L CB 0.658 42.502 42.059 -0.357 0.000 1.120 62 L HN 0.249 nan 8.230 nan 0.000 0.474 63 Q N 3.291 123.116 119.800 0.041 0.000 2.377 63 Q HA 0.468 4.808 4.340 -0.000 0.000 0.271 63 Q C -2.285 173.757 176.000 0.070 0.000 1.077 63 Q CA -2.124 53.719 55.803 0.067 0.000 0.820 63 Q CB 1.701 30.462 28.738 0.040 0.000 1.347 63 Q HN 0.322 nan 8.270 nan 0.000 0.444 64 P HA 0.229 nan 4.420 nan 0.000 0.264 64 P C 0.056 177.383 177.300 0.044 0.000 1.183 64 P CA 0.978 64.115 63.100 0.061 0.000 0.763 64 P CB 0.310 32.039 31.700 0.048 0.000 0.807 68 L N 4.553 125.786 121.223 0.017 0.000 2.264 68 L HA 0.821 5.161 4.340 -0.000 0.000 0.289 68 L C -0.945 175.919 176.870 -0.011 0.000 1.044 68 L CA -0.679 54.159 54.840 -0.003 0.000 0.807 68 L CB 0.889 42.938 42.059 -0.017 0.000 1.192 68 L HN 0.637 nan 8.230 nan 0.000 0.425 69 L N 5.085 126.296 121.223 -0.019 0.000 2.275 69 L HA 0.484 4.823 4.340 -0.000 0.000 0.288 69 L C -0.901 175.934 176.870 -0.058 0.000 1.046 69 L CA 0.116 54.914 54.840 -0.070 0.000 0.805 69 L CB 1.074 43.087 42.059 -0.077 0.000 1.193 69 L HN 0.683 nan 8.230 nan 0.000 0.426 70 D N 4.306 124.661 120.400 -0.075 0.000 2.454 70 D HA 0.213 4.853 4.640 -0.000 0.000 0.225 70 D C -0.966 175.310 176.300 -0.040 0.000 1.081 70 D CA -0.256 53.718 54.000 -0.044 0.000 0.864 70 D CB 1.208 41.984 40.800 -0.040 0.000 1.040 70 D HN 0.283 nan 8.370 nan 0.000 0.517 71 V N 3.829 123.757 119.914 0.024 0.000 2.387 71 V HA 0.485 4.605 4.120 -0.000 0.000 0.260 71 V C 1.268 177.405 176.094 0.072 0.000 1.054 71 V CA 0.311 62.670 62.300 0.099 0.000 0.967 71 V CB 0.522 32.506 31.823 0.268 0.000 1.036 71 V HN 0.870 nan 8.190 nan 0.000 0.481 72 G N 3.948 112.758 108.800 0.017 0.000 2.452 72 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.275 72 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.275 72 G C 0.572 175.397 174.900 -0.124 0.000 1.131 72 G CA -0.064 44.995 45.100 -0.067 0.000 1.031 72 G HN 1.322 nan 8.290 nan 0.000 0.511 73 C N -0.155 119.074 119.300 -0.118 0.000 2.485 73 C HA 0.490 4.950 4.460 -0.000 0.000 0.283 73 C C 2.635 177.545 174.990 -0.133 0.000 1.478 73 C CA 0.403 59.361 59.018 -0.100 0.000 1.741 73 C CB -1.456 26.241 27.740 -0.071 0.000 1.675 73 C HN 2.472 nan 8.230 nan 0.000 0.573 74 G N 0.434 109.070 108.800 -0.272 0.000 2.634 74 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.309 74 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.309 74 G C 0.319 174.984 174.900 -0.391 0.000 1.265 74 G CA 0.594 45.443 45.100 -0.417 0.000 0.998 74 G HN 0.602 nan 8.290 nan 0.000 0.551 75 W N 2.711 124.013 121.300 0.003 0.000 3.391 75 W HA 0.405 5.065 4.660 -0.000 0.000 0.372 75 W C 1.803 178.405 176.519 0.139 0.000 1.171 75 W CA 0.529 57.915 57.345 0.068 0.000 1.862 75 W CB -0.737 28.687 29.460 -0.059 0.000 1.048 75 W HN 1.783 nan 8.180 nan 0.000 0.726 76 G N 0.492 109.401 108.800 0.182 0.000 2.184 76 G HA2 -0.403 3.556 3.960 -0.000 0.000 0.264 76 G HA3 -0.403 3.556 3.960 -0.000 0.000 0.264 76 G C 1.373 176.346 174.900 0.121 0.000 0.975 76 G CA 0.593 45.772 45.100 0.131 0.000 0.642 76 G HN 0.338 nan 8.290 nan 0.000 0.536 77 A N -0.421 122.486 122.820 0.145 0.000 1.948 77 A HA 0.167 4.487 4.320 -0.000 0.000 0.220 77 A C 1.893 179.523 177.584 0.077 0.000 1.177 77 A CA 2.522 54.626 52.037 0.112 0.000 0.636 77 A CB -0.695 18.376 19.000 0.119 0.000 0.815 77 A HN 0.913 nan 8.150 nan 0.000 0.449 82 A N 0.778 123.669 122.820 0.118 0.000 1.858 82 A HA -0.031 4.288 4.320 -0.000 0.000 0.216 82 A C 1.783 179.468 177.584 0.167 0.000 1.190 82 A CA 2.070 54.212 52.037 0.175 0.000 0.617 82 A CB -0.749 18.305 19.000 0.091 0.000 0.827 82 A HN 0.092 nan 8.150 nan 0.000 0.443 83 V N 0.173 120.145 119.914 0.097 0.000 2.515 83 V HA -0.213 3.907 4.120 -0.000 0.000 0.250 83 V C 2.538 178.666 176.094 0.058 0.000 1.058 83 V CA 2.347 64.692 62.300 0.075 0.000 1.064 83 V CB -0.780 31.073 31.823 0.050 0.000 0.675 83 V HN 0.740 nan 8.190 nan 0.000 0.461 84 E N 1.144 121.371 120.200 0.045 0.000 2.046 84 E HA -0.205 4.145 4.350 -0.000 0.000 0.190 84 E C 2.231 178.815 176.600 -0.027 0.000 0.982 84 E CA 1.719 58.126 56.400 0.012 0.000 0.800 84 E CB -0.270 29.436 29.700 0.010 0.000 0.756 84 E HN 0.523 nan 8.360 nan 0.000 0.449 85 K N -1.607 118.769 120.400 -0.040 0.000 2.186 85 K HA -0.052 4.268 4.320 -0.000 0.000 0.202 85 K C 0.839 177.176 176.600 -0.439 0.000 1.052 85 K CA 0.950 57.099 56.287 -0.231 0.000 0.965 85 K CB 0.042 32.392 32.500 -0.251 0.000 0.746 85 K HN 0.212 nan 8.250 nan 0.000 0.457 86 Y N -0.115 120.189 120.300 0.007 0.000 2.500 86 Y HA 0.133 4.683 4.550 -0.000 0.000 0.246 86 Y C -0.339 175.566 175.900 0.008 0.000 1.146 86 Y CA -0.291 57.813 58.100 0.007 0.000 1.230 86 Y CB 0.646 39.110 38.460 0.007 0.000 1.214 86 Y HN 0.139 nan 8.280 nan 0.000 0.526 87 D N 0.836 121.297 120.400 0.102 0.000 2.697 87 D HA -0.179 4.461 4.640 -0.000 0.000 0.238 87 D C -0.845 175.504 176.300 0.082 0.000 1.152 87 D CA 0.498 54.539 54.000 0.069 0.000 0.666 87 D CB -0.943 39.882 40.800 0.042 0.000 1.037 87 D HN 0.136 nan 8.370 nan 0.000 0.423 88 V N 1.011 120.983 119.914 0.096 0.000 2.881 88 V HA 0.561 4.681 4.120 -0.000 0.000 0.316 88 V C 0.406 176.532 176.094 0.054 0.000 1.070 88 V CA -0.722 61.622 62.300 0.073 0.000 0.976 88 V CB 1.812 33.679 31.823 0.073 0.000 1.038 88 V HN 0.358 nan 8.190 nan 0.000 0.446 89 N N 1.420 120.146 118.700 0.043 0.000 2.483 89 N HA 0.619 5.359 4.740 -0.000 0.000 0.269 89 N C -1.033 174.498 175.510 0.035 0.000 1.209 89 N CA -0.288 52.785 53.050 0.039 0.000 0.969 89 N CB 1.630 40.141 38.487 0.039 0.000 1.173 89 N HN 0.662 nan 8.380 nan 0.000 0.475 90 V N -1.827 118.105 119.914 0.031 0.000 2.925 90 V HA 0.742 4.861 4.120 -0.000 0.000 0.311 90 V C -0.890 175.212 176.094 0.012 0.000 1.104 90 V CA -0.813 61.499 62.300 0.019 0.000 0.954 90 V CB 1.757 33.591 31.823 0.017 0.000 1.022 90 V HN 0.278 nan 8.190 nan 0.000 0.427 91 V N 2.584 122.489 119.914 -0.015 0.000 2.525 91 V HA 0.875 4.995 4.120 -0.000 0.000 0.299 91 V C 0.607 176.636 176.094 -0.108 0.000 1.034 91 V CA 0.271 62.541 62.300 -0.049 0.000 0.863 91 V CB 1.650 33.436 31.823 -0.061 0.000 0.999 91 V HN 1.367 nan 8.190 nan 0.000 0.423 92 G N 4.159 112.907 108.800 -0.087 0.000 2.452 92 G HA2 0.717 4.677 3.960 -0.000 0.000 0.324 92 G HA3 0.717 4.677 3.960 -0.000 0.000 0.324 92 G C -1.631 173.204 174.900 -0.107 0.000 1.214 92 G CA -0.516 44.529 45.100 -0.092 0.000 0.947 92 G HN 0.394 nan 8.290 nan 0.000 0.478 93 L N 0.889 122.045 121.223 -0.111 0.000 2.365 93 L HA 0.826 5.166 4.340 -0.000 0.000 0.273 93 L C 0.292 177.121 176.870 -0.068 0.000 1.000 93 L CA -0.653 54.137 54.840 -0.083 0.000 0.819 93 L CB 2.134 44.142 42.059 -0.086 0.000 1.284 93 L HN 0.616 nan 8.230 nan 0.000 0.418 94 T N 2.855 117.373 114.554 -0.061 0.000 2.932 94 T HA 0.496 4.846 4.350 -0.000 0.000 0.318 94 T C 0.327 175.004 174.700 -0.038 0.000 1.265 94 T CA -0.457 61.581 62.100 -0.103 0.000 1.036 94 T CB 0.817 69.586 68.868 -0.166 0.000 1.209 94 T HN 0.454 nan 8.240 nan 0.000 0.484 95 L N 2.196 123.380 121.223 -0.066 0.000 2.607 95 L HA 0.339 4.679 4.340 -0.000 0.000 0.228 95 L C 1.198 178.164 176.870 0.161 0.000 1.123 95 L CA -0.114 54.765 54.840 0.065 0.000 0.890 95 L CB 0.359 42.337 42.059 -0.134 0.000 1.103 95 L HN 0.534 nan 8.230 nan 0.000 0.468 96 S N 0.113 115.826 115.700 0.023 0.000 2.457 96 S HA 0.218 4.688 4.470 -0.000 0.000 0.289 96 S C 1.042 175.664 174.600 0.038 0.000 1.163 96 S CA -0.619 57.607 58.200 0.044 0.000 1.078 96 S CB 1.384 64.555 63.200 -0.047 0.000 0.987 96 S HN 0.152 nan 8.310 nan 0.000 0.482 97 K N 3.555 124.002 120.400 0.078 0.000 2.057 97 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 97 K C 1.492 178.142 176.600 0.083 0.000 1.050 97 K CA 1.323 57.648 56.287 0.065 0.000 0.935 97 K CB -0.195 32.340 32.500 0.059 0.000 0.715 97 K HN 0.569 nan 8.250 nan 0.000 0.439 98 N N 1.312 120.086 118.700 0.123 0.000 2.166 98 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 98 N C 1.768 177.393 175.510 0.192 0.000 1.019 98 N CA 1.257 54.425 53.050 0.197 0.000 0.856 98 N CB -0.136 38.530 38.487 0.298 0.000 0.993 98 N HN 0.319 nan 8.380 nan 0.000 0.426 99 Q N 0.328 120.117 119.800 -0.019 0.000 2.046 99 Q HA 0.065 4.405 4.340 -0.000 0.000 0.200 99 Q C 2.161 178.145 176.000 -0.027 0.000 0.975 99 Q CA 1.360 57.015 55.803 -0.247 0.000 0.836 99 Q CB -0.180 28.173 28.738 -0.642 0.000 0.896 99 Q HN 0.375 nan 8.270 nan 0.000 0.428 100 A N 1.625 124.434 122.820 -0.019 0.000 1.908 100 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 100 A C 1.675 179.293 177.584 0.058 0.000 1.181 100 A CA 1.978 54.024 52.037 0.015 0.000 0.627 100 A CB -0.841 18.170 19.000 0.019 0.000 0.818 100 A HN 0.429 nan 8.150 nan 0.000 0.445 101 N N -1.990 116.765 118.700 0.090 0.000 2.142 101 N HA -0.178 4.561 4.740 -0.000 0.000 0.186 101 N C 1.848 177.439 175.510 0.133 0.000 1.023 101 N CA 1.274 54.385 53.050 0.102 0.000 0.852 101 N CB -0.284 38.272 38.487 0.114 0.000 0.998 101 N HN 0.747 nan 8.380 nan 0.000 0.424 102 H N 0.773 119.920 119.070 0.128 0.000 2.293 102 H HA -0.008 4.548 4.556 -0.000 0.000 0.300 102 H C 1.860 177.264 175.328 0.127 0.000 1.082 102 H CA 1.368 57.519 56.048 0.172 0.000 1.308 102 H CB -0.273 29.705 29.762 0.360 0.000 1.375 102 H HN -0.068 nan 8.280 nan 0.000 0.495 103 V N 0.505 120.490 119.914 0.118 0.000 2.490 103 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 103 V C 2.414 178.499 176.094 -0.015 0.000 1.061 103 V CA 1.969 64.290 62.300 0.035 0.000 1.064 103 V CB -0.577 31.281 31.823 0.058 0.000 0.670 103 V HN 0.423 nan 8.190 nan 0.000 0.461 104 Q N -0.322 119.478 119.800 0.001 0.000 2.170 104 Q HA -0.193 4.147 4.340 -0.000 0.000 0.203 104 Q C 2.259 178.244 176.000 -0.025 0.000 0.976 104 Q CA 1.600 57.402 55.803 -0.002 0.000 0.858 104 Q CB -0.211 28.535 28.738 0.013 0.000 0.907 104 Q HN 0.524 nan 8.270 nan 0.000 0.433 105 Q N -0.468 119.297 119.800 -0.058 0.000 2.123 105 Q HA -0.016 4.324 4.340 -0.000 0.000 0.199 105 Q C 2.125 178.071 176.000 -0.090 0.000 0.966 105 Q CA 0.889 56.647 55.803 -0.074 0.000 0.845 105 Q CB -0.112 28.568 28.738 -0.096 0.000 0.907 105 Q HN 0.441 nan 8.270 nan 0.000 0.439 106 L N -0.290 120.853 121.223 -0.133 0.000 2.083 106 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 106 L C 2.390 179.237 176.870 -0.037 0.000 1.083 106 L CA 0.748 55.534 54.840 -0.090 0.000 0.752 106 L CB -0.530 41.481 42.059 -0.080 0.000 0.899 106 L HN 0.025 nan 8.230 nan 0.000 0.433 107 V N 0.117 120.015 119.914 -0.027 0.000 2.261 107 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 107 V C 2.764 178.853 176.094 -0.007 0.000 1.047 107 V CA 1.876 64.171 62.300 -0.008 0.000 1.015 107 V CB -0.848 30.975 31.823 -0.000 0.000 0.642 107 V HN 0.483 nan 8.190 nan 0.000 0.446 108 A N 0.404 123.217 122.820 -0.011 0.000 1.978 108 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 108 A C 1.815 179.395 177.584 -0.008 0.000 1.170 108 A CA 2.025 54.058 52.037 -0.007 0.000 0.636 108 A CB -0.502 18.494 19.000 -0.008 0.000 0.810 108 A HN 0.643 nan 8.150 nan 0.000 0.448 109 N N -0.253 118.438 118.700 -0.014 0.000 2.230 109 N HA 0.062 4.801 4.740 -0.000 0.000 0.202 109 N C 0.296 175.803 175.510 -0.007 0.000 1.119 109 N CA 0.303 53.347 53.050 -0.011 0.000 0.851 109 N CB 0.201 38.679 38.487 -0.016 0.000 0.990 109 N HN 0.327 nan 8.380 nan 0.000 0.497 110 S N 0.666 116.363 115.700 -0.005 0.000 2.560 110 S HA 0.058 4.527 4.470 -0.000 0.000 0.284 110 S C 1.038 175.640 174.600 0.003 0.000 1.327 110 S CA 0.042 58.242 58.200 0.001 0.000 1.055 110 S CB 1.022 64.225 63.200 0.005 0.000 0.868 110 S HN 0.189 nan 8.310 nan 0.000 0.506 111 E N 2.211 122.413 120.200 0.005 0.000 2.476 111 E HA 0.089 4.438 4.350 -0.000 0.000 0.199 111 E C 0.021 176.625 176.600 0.006 0.000 1.021 111 E CA -0.177 56.225 56.400 0.005 0.000 0.907 111 E CB 0.230 29.932 29.700 0.004 0.000 0.974 111 E HN 0.698 nan 8.360 nan 0.000 0.489 112 N N 0.558 119.263 118.700 0.009 0.000 2.530 112 N HA 0.056 4.796 4.740 -0.000 0.000 0.273 112 N C 0.758 176.275 175.510 0.012 0.000 1.173 112 N CA -0.065 52.991 53.050 0.011 0.000 0.967 112 N CB 0.735 39.232 38.487 0.015 0.000 1.109 112 N HN -0.047 nan 8.380 nan 0.000 0.453 113 L N 1.150 122.381 121.223 0.013 0.000 2.313 113 L HA 0.123 4.463 4.340 -0.000 0.000 0.214 113 L C 1.091 177.972 176.870 0.017 0.000 1.119 113 L CA 0.319 55.167 54.840 0.014 0.000 0.809 113 L CB -0.292 41.774 42.059 0.012 0.000 0.933 113 L HN 0.479 nan 8.230 nan 0.000 0.449 114 R N 0.804 121.317 120.500 0.021 0.000 2.784 114 R HA 0.060 4.399 4.340 -0.000 0.000 0.266 114 R C 0.414 176.728 176.300 0.025 0.000 1.044 114 R CA 0.048 56.163 56.100 0.025 0.000 1.151 114 R CB 0.347 30.666 30.300 0.032 0.000 1.037 114 R HN -0.049 nan 8.270 nan 0.000 0.478 115 S N 1.014 116.731 115.700 0.027 0.000 2.549 115 S HA 0.166 4.636 4.470 -0.000 0.000 0.279 115 S C -0.589 174.029 174.600 0.029 0.000 1.321 115 S CA -0.151 58.066 58.200 0.028 0.000 1.054 115 S CB 0.233 63.453 63.200 0.032 0.000 0.899 115 S HN 0.323 nan 8.310 nan 0.000 0.497 116 K N 3.730 124.146 120.400 0.027 0.000 2.482 116 K HA 0.523 4.843 4.320 -0.000 0.000 0.251 116 K C -0.993 175.621 176.600 0.024 0.000 0.936 116 K CA -0.764 55.537 56.287 0.024 0.000 0.791 116 K CB 2.093 34.605 32.500 0.020 0.000 1.213 116 K HN 0.556 nan 8.250 nan 0.000 0.428 117 R N 1.212 121.727 120.500 0.024 0.000 2.651 117 R HA 0.555 4.894 4.340 -0.000 0.000 0.278 117 R C -1.626 174.681 176.300 0.012 0.000 1.010 117 R CA -1.043 55.073 56.100 0.027 0.000 0.896 117 R CB 2.564 32.893 30.300 0.049 0.000 1.211 117 R HN 0.332 nan 8.270 nan 0.000 0.456 118 V N 4.952 124.874 119.914 0.014 0.000 2.638 118 V HA 0.583 4.703 4.120 -0.000 0.000 0.306 118 V C -1.447 174.657 176.094 0.017 0.000 1.052 118 V CA -0.659 61.642 62.300 0.002 0.000 0.885 118 V CB 1.800 33.624 31.823 0.002 0.000 0.999 118 V HN 0.568 nan 8.190 nan 0.000 0.424 119 L N 6.461 127.693 121.223 0.015 0.000 2.362 119 L HA 0.538 4.878 4.340 -0.000 0.000 0.275 119 L C -0.638 176.260 176.870 0.047 0.000 0.998 119 L CA -0.885 53.981 54.840 0.043 0.000 0.820 119 L CB 1.948 44.054 42.059 0.078 0.000 1.270 119 L HN 0.552 nan 8.230 nan 0.000 0.415 120 L N 3.826 125.086 121.223 0.062 0.000 2.415 120 L HA 0.641 4.981 4.340 -0.000 0.000 0.269 120 L C 0.009 176.989 176.870 0.183 0.000 1.244 120 L CA 0.456 55.356 54.840 0.100 0.000 1.113 120 L CB -0.689 41.406 42.059 0.060 0.000 1.352 120 L HN 0.744 nan 8.230 nan 0.000 0.433 121 A N 2.379 125.299 122.820 0.167 0.000 2.601 121 A HA 0.796 5.116 4.320 -0.000 0.000 0.291 121 A C -0.288 177.290 177.584 -0.010 0.000 1.075 121 A CA -0.240 51.896 52.037 0.164 0.000 0.671 121 A CB 0.366 19.449 19.000 0.139 0.000 1.277 121 A HN 0.651 nan 8.150 nan 0.000 0.417 122 G N -0.589 108.116 108.800 -0.159 0.000 2.488 122 G HA2 0.470 4.429 3.960 -0.000 0.000 0.318 122 G HA3 0.470 4.429 3.960 -0.000 0.000 0.318 122 G C 0.853 175.631 174.900 -0.204 0.000 1.188 122 G CA 0.041 44.949 45.100 -0.320 0.000 0.944 122 G HN 1.303 nan 8.290 nan 0.000 0.495 123 W N -0.182 121.076 121.300 -0.069 0.000 2.421 123 W HA -0.021 4.639 4.660 -0.000 0.000 0.270 123 W C 0.951 177.500 176.519 0.051 0.000 1.233 123 W CA 0.837 58.200 57.345 0.029 0.000 1.226 123 W CB -0.335 29.164 29.460 0.065 0.000 1.121 123 W HN 0.539 nan 8.180 nan 0.000 0.579 124 E N 1.098 120.807 120.200 -0.819 0.000 2.265 124 E HA -0.185 4.164 4.350 -0.000 0.000 0.196 124 E C 1.736 178.215 176.600 -0.202 0.000 0.996 124 E CA 1.588 57.581 56.400 -0.680 0.000 0.832 124 E CB -0.366 28.777 29.700 -0.927 0.000 0.756 124 E HN 0.497 nan 8.360 nan 0.000 0.491 125 Q N -0.850 118.889 119.800 -0.101 0.000 2.194 125 Q HA 0.176 4.516 4.340 -0.000 0.000 0.214 125 Q C -0.602 175.468 176.000 0.116 0.000 0.838 125 Q CA -0.363 55.442 55.803 0.003 0.000 0.972 125 Q CB 0.515 29.258 28.738 0.007 0.000 1.131 125 Q HN 0.135 nan 8.270 nan 0.000 0.498 126 F N 1.812 121.775 119.950 0.022 0.000 2.385 126 F HA 0.270 4.797 4.527 -0.000 0.000 0.360 126 F C -0.372 175.463 175.800 0.059 0.000 1.122 126 F CA -0.943 57.089 58.000 0.053 0.000 1.090 126 F CB 1.051 40.105 39.000 0.090 0.000 1.150 126 F HN -0.186 nan 8.300 nan 0.000 0.472 127 D N 5.393 125.486 120.400 -0.511 0.000 2.749 127 D HA 0.188 4.827 4.640 -0.000 0.000 0.338 127 D C -0.917 175.087 176.300 -0.494 0.000 1.236 127 D CA 0.071 53.854 54.000 -0.363 0.000 0.845 127 D CB 0.124 40.822 40.800 -0.170 0.000 1.080 127 D HN 0.650 nan 8.370 nan 0.000 0.497 128 E N 0.477 120.200 120.200 -0.795 0.000 2.317 128 E HA 0.446 4.796 4.350 -0.000 0.000 0.270 128 E C -2.531 173.974 176.600 -0.159 0.000 0.885 128 E CA -2.195 53.913 56.400 -0.486 0.000 0.760 128 E CB 2.455 31.806 29.700 -0.580 0.000 1.227 128 E HN 0.038 nan 8.360 nan 0.000 0.434 129 P HA 0.044 nan 4.420 nan 0.000 0.271 129 P C -1.009 176.339 177.300 0.079 0.000 1.216 129 P CA -0.212 62.895 63.100 0.013 0.000 0.776 129 P CB 0.655 32.352 31.700 -0.005 0.000 0.881 130 V N -0.440 119.532 119.914 0.096 0.000 3.160 130 V HA 0.503 4.623 4.120 -0.000 0.000 0.310 130 V C 0.068 176.194 176.094 0.055 0.000 1.181 130 V CA -0.494 61.870 62.300 0.107 0.000 1.047 130 V CB 2.407 34.325 31.823 0.158 0.000 1.068 130 V HN 0.277 nan 8.190 nan 0.000 0.441 131 D N 0.156 120.580 120.400 0.041 0.000 2.259 131 D HA 0.203 4.843 4.640 -0.000 0.000 0.216 131 D C 0.409 176.715 176.300 0.010 0.000 0.961 131 D CA 0.812 54.823 54.000 0.018 0.000 0.878 131 D CB 0.467 41.275 40.800 0.013 0.000 1.009 131 D HN 0.423 nan 8.370 nan 0.000 0.490 132 R N -0.027 120.478 120.500 0.009 0.000 2.774 132 R HA 0.606 4.946 4.340 -0.000 0.000 0.272 132 R C -0.771 175.530 176.300 0.002 0.000 1.000 132 R CA -0.617 55.481 56.100 -0.003 0.000 0.906 132 R CB 2.124 32.403 30.300 -0.035 0.000 1.227 132 R HN -0.078 nan 8.270 nan 0.000 0.468 133 I N 0.640 121.210 120.570 -0.001 0.000 2.582 133 I HA 0.445 4.615 4.170 -0.000 0.000 0.292 133 I C -0.686 175.425 176.117 -0.010 0.000 1.066 133 I CA -1.131 60.170 61.300 0.003 0.000 1.053 133 I CB 2.560 40.571 38.000 0.019 0.000 1.241 133 I HN 0.098 nan 8.210 nan 0.000 0.421 134 V N 4.565 124.477 119.914 -0.005 0.000 2.789 134 V HA 0.707 4.827 4.120 -0.000 0.000 0.311 134 V C -0.983 175.118 176.094 0.012 0.000 1.073 134 V CA -0.072 62.222 62.300 -0.010 0.000 0.921 134 V CB 2.263 34.067 31.823 -0.031 0.000 1.009 134 V HN 0.754 nan 8.190 nan 0.000 0.426 135 S N 6.479 122.185 115.700 0.010 0.000 2.706 135 S HA 0.619 5.089 4.470 -0.000 0.000 0.270 135 S C -1.266 173.306 174.600 -0.046 0.000 1.163 135 S CA -0.465 57.737 58.200 0.004 0.000 1.042 135 S CB 0.681 63.922 63.200 0.069 0.000 1.079 135 S HN 0.601 nan 8.310 nan 0.000 0.474 136 I N 3.969 124.475 120.570 -0.107 0.000 2.382 136 I HA 0.488 4.657 4.170 -0.000 0.000 0.285 136 I C 1.141 177.145 176.117 -0.188 0.000 1.007 136 I CA -0.375 60.788 61.300 -0.228 0.000 1.142 136 I CB 1.415 39.202 38.000 -0.356 0.000 1.289 136 I HN 0.958 nan 8.210 nan 0.000 0.453 137 G N 4.300 113.031 108.800 -0.115 0.000 2.153 137 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.252 137 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.252 137 G C 0.726 175.536 174.900 -0.151 0.000 0.994 137 G CA 0.570 45.619 45.100 -0.085 0.000 0.698 137 G HN 0.787 nan 8.290 nan 0.000 0.521 138 A N -0.973 121.717 122.820 -0.217 0.000 2.035 138 A HA 0.585 4.904 4.320 -0.000 0.000 0.208 138 A C 1.722 178.795 177.584 -0.852 0.000 1.206 138 A CA 1.325 53.194 52.037 -0.280 0.000 0.773 138 A CB -0.175 18.740 19.000 -0.142 0.000 0.878 138 A HN 0.930 nan 8.150 nan 0.000 0.469 139 F N 1.942 121.144 119.950 -1.248 0.000 2.147 139 F HA -0.243 4.284 4.527 -0.000 0.000 0.301 139 F C 1.870 177.103 175.800 -0.944 0.000 1.084 139 F CA 2.286 59.284 58.000 -1.670 0.000 1.268 139 F CB -0.123 38.337 39.000 -0.901 0.000 1.009 139 F HN 0.306 nan 8.300 nan 0.000 0.486 140 E N -1.192 118.704 120.200 -0.507 0.000 2.331 140 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 140 E C 1.745 178.043 176.600 -0.504 0.000 1.008 140 E CA 1.310 57.448 56.400 -0.437 0.000 0.843 140 E CB -0.408 29.023 29.700 -0.449 0.000 0.761 140 E HN 0.548 nan 8.360 nan 0.000 0.507 141 H N -1.490 117.358 119.070 -0.370 0.000 2.592 141 H HA 0.080 4.635 4.556 -0.000 0.000 0.265 141 H C 1.065 176.404 175.328 0.019 0.000 0.955 141 H CA 0.322 56.274 56.048 -0.160 0.000 1.175 141 H CB 0.240 29.968 29.762 -0.058 0.000 1.433 141 H HN 0.178 nan 8.280 nan 0.000 0.537 142 F N 1.241 121.119 119.950 -0.119 0.000 2.146 142 F HA 0.133 4.660 4.527 -0.000 0.000 0.298 142 F C 1.737 177.440 175.800 -0.162 0.000 1.096 142 F CA 1.066 59.022 58.000 -0.074 0.000 1.275 142 F CB -0.818 38.052 39.000 -0.218 0.000 1.008 142 F HN 0.171 nan 8.300 nan 0.000 0.480 143 G N -0.478 108.241 108.800 -0.134 0.000 2.767 143 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.686 143 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.686 143 G C 0.469 174.886 174.900 -0.804 0.000 1.213 143 G CA -0.180 44.704 45.100 -0.360 0.000 0.803 143 G HN 0.384 nan 8.290 nan 0.000 0.603 144 H N 1.759 120.268 119.070 -0.935 0.000 2.400 144 H HA -0.159 4.397 4.556 -0.000 0.000 0.295 144 H C 2.515 177.548 175.328 -0.492 0.000 1.118 144 H CA 2.330 57.747 56.048 -1.051 0.000 1.256 144 H CB 0.171 29.670 29.762 -0.438 0.000 1.365 144 H HN 0.763 nan 8.280 nan 0.000 0.502 145 E N 0.184 120.307 120.200 -0.129 0.000 2.204 145 E HA -0.094 4.255 4.350 -0.000 0.000 0.195 145 E C 1.956 178.606 176.600 0.082 0.000 0.990 145 E CA 0.653 57.057 56.400 0.007 0.000 0.821 145 E CB 0.048 29.769 29.700 0.035 0.000 0.750 145 E HN 0.264 nan 8.360 nan 0.000 0.477 146 R N -0.572 119.984 120.500 0.094 0.000 2.334 146 R HA 0.182 4.522 4.340 -0.000 0.000 0.212 146 R C 1.602 178.142 176.300 0.401 0.000 0.897 146 R CA 0.033 56.311 56.100 0.297 0.000 1.056 146 R CB -0.104 30.439 30.300 0.405 0.000 1.046 146 R HN 0.395 nan 8.270 nan 0.000 0.513 147 Y N 1.228 121.654 120.300 0.210 0.000 2.053 147 Y HA -0.342 4.208 4.550 -0.000 0.000 0.277 147 Y C 2.263 178.455 175.900 0.486 0.000 1.159 147 Y CA 1.258 59.556 58.100 0.330 0.000 1.125 147 Y CB -0.110 38.568 38.460 0.363 0.000 0.969 147 Y HN 0.107 nan 8.280 nan 0.000 0.492 148 D N -0.062 120.665 120.400 0.546 0.000 2.123 148 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 148 D C 2.113 178.614 176.300 0.335 0.000 0.992 148 D CA 1.413 55.658 54.000 0.409 0.000 0.833 148 D CB -0.224 40.733 40.800 0.261 0.000 0.954 148 D HN 0.283 nan 8.370 nan 0.000 0.455 149 A N -0.479 122.527 122.820 0.311 0.000 1.902 149 A HA -0.127 4.192 4.320 -0.000 0.000 0.217 149 A C 2.157 179.834 177.584 0.155 0.000 1.181 149 A CA 1.365 53.579 52.037 0.294 0.000 0.623 149 A CB -1.167 18.088 19.000 0.426 0.000 0.818 149 A HN 0.441 nan 8.150 nan 0.000 0.443 150 F N -0.267 119.516 119.950 -0.280 0.000 2.075 150 F HA -0.134 4.392 4.527 -0.000 0.000 0.297 150 F C 1.912 177.469 175.800 -0.405 0.000 1.113 150 F CA 1.616 59.025 58.000 -0.986 0.000 1.218 150 F CB -0.605 37.693 39.000 -1.170 0.000 0.984 150 F HN 0.214 nan 8.300 nan 0.000 0.472 151 F N -0.203 119.651 119.950 -0.160 0.000 2.171 151 F HA -0.183 4.343 4.527 -0.000 0.000 0.300 151 F C 3.000 178.776 175.800 -0.039 0.000 1.090 151 F CA 1.587 59.544 58.000 -0.071 0.000 1.293 151 F CB -1.143 37.951 39.000 0.156 0.000 1.013 151 F HN 0.085 nan 8.300 nan 0.000 0.486 152 S N 0.478 116.265 115.700 0.144 0.000 2.356 152 S HA -0.213 4.256 4.470 -0.000 0.000 0.223 152 S C 2.130 176.746 174.600 0.027 0.000 1.032 152 S CA 1.347 59.584 58.200 0.062 0.000 1.005 152 S CB -0.560 62.684 63.200 0.073 0.000 0.867 152 S HN 0.406 nan 8.310 nan 0.000 0.449 153 L N 1.081 122.301 121.223 -0.006 0.000 2.017 153 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 153 L C 2.618 179.454 176.870 -0.055 0.000 1.073 153 L CA 1.656 56.501 54.840 0.008 0.000 0.745 153 L CB -0.740 41.382 42.059 0.104 0.000 0.894 153 L HN 0.410 nan 8.230 nan 0.000 0.432 154 A N -1.165 121.514 122.820 -0.234 0.000 1.908 154 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 154 A C 2.328 179.929 177.584 0.028 0.000 1.181 154 A CA 1.853 53.781 52.037 -0.181 0.000 0.627 154 A CB -1.124 17.604 19.000 -0.452 0.000 0.818 154 A HN 0.708 nan 8.150 nan 0.000 0.445 155 H N -0.249 118.744 119.070 -0.127 0.000 2.423 155 H HA -0.072 4.484 4.556 -0.000 0.000 0.297 155 H C 2.279 177.477 175.328 -0.217 0.000 1.075 155 H CA 1.773 57.571 56.048 -0.418 0.000 1.342 155 H CB -0.077 29.285 29.762 -0.666 0.000 1.395 155 H HN 0.572 nan 8.280 nan 0.000 0.530 156 R N 0.368 120.877 120.500 0.015 0.000 2.057 156 R HA -0.033 4.307 4.340 -0.000 0.000 0.229 156 R C 2.588 178.875 176.300 -0.023 0.000 1.136 156 R CA 1.066 57.173 56.100 0.012 0.000 0.952 156 R CB -0.197 30.122 30.300 0.031 0.000 0.848 156 R HN 0.270 nan 8.270 nan 0.000 0.430 157 L N 1.180 122.403 121.223 0.000 0.000 2.275 157 L HA -0.049 4.291 4.340 -0.000 0.000 0.215 157 L C 0.692 177.565 176.870 0.005 0.000 1.119 157 L CA -0.098 54.755 54.840 0.022 0.000 0.790 157 L CB -0.378 41.737 42.059 0.095 0.000 0.919 157 L HN 0.178 nan 8.230 nan 0.000 0.443 158 L N 0.102 121.303 121.223 -0.038 0.000 2.452 158 L HA 0.240 4.579 4.340 -0.000 0.000 0.267 158 L C -1.903 174.916 176.870 -0.086 0.000 1.188 158 L CA -1.450 53.357 54.840 -0.055 0.000 0.821 158 L CB 0.109 42.118 42.059 -0.083 0.000 1.102 158 L HN -0.225 nan 8.230 nan 0.000 0.470 159 P HA 0.196 nan 4.420 nan 0.000 0.279 159 P C -0.219 177.031 177.300 -0.082 0.000 1.282 159 P CA -0.222 62.846 63.100 -0.054 0.000 0.788 159 P CB 0.438 32.122 31.700 -0.027 0.000 1.139 160 A N 1.057 123.841 122.820 -0.061 0.000 1.908 160 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 160 A C 1.365 178.916 177.584 -0.054 0.000 1.181 160 A CA 2.324 54.325 52.037 -0.061 0.000 0.627 160 A CB -1.552 17.428 19.000 -0.034 0.000 0.818 160 A HN 0.682 nan 8.150 nan 0.000 0.445 161 D N -0.350 120.030 120.400 -0.033 0.000 2.358 161 D HA 0.243 4.882 4.640 -0.000 0.000 0.224 161 D C 0.821 177.114 176.300 -0.012 0.000 1.123 161 D CA 0.339 54.329 54.000 -0.017 0.000 0.833 161 D CB -1.044 39.751 40.800 -0.008 0.000 0.946 161 D HN 0.295 nan 8.370 nan 0.000 0.505 162 G N -0.132 108.650 108.800 -0.029 0.000 2.647 162 G HA2 0.380 4.340 3.960 -0.000 0.000 0.234 162 G HA3 0.380 4.340 3.960 -0.000 0.000 0.234 162 G C -0.111 174.817 174.900 0.046 0.000 1.252 162 G CA 0.025 45.121 45.100 -0.006 0.000 0.846 162 G HN 0.153 nan 8.290 nan 0.000 0.589 166 L N 5.528 126.748 121.223 -0.004 0.000 2.264 166 L HA 0.504 4.844 4.340 -0.000 0.000 0.289 166 L C -0.676 176.262 176.870 0.113 0.000 1.044 166 L CA 0.220 55.060 54.840 -0.000 0.000 0.807 166 L CB 0.916 42.899 42.059 -0.126 0.000 1.192 166 L HN 0.705 nan 8.230 nan 0.000 0.425 167 H N 3.462 122.510 119.070 -0.038 0.000 2.539 167 H HA 0.648 5.204 4.556 -0.000 0.000 0.332 167 H C -1.124 174.189 175.328 -0.025 0.000 1.031 167 H CA -0.332 55.703 56.048 -0.022 0.000 1.206 167 H CB 1.195 30.923 29.762 -0.057 0.000 1.446 167 H HN 0.732 nan 8.280 nan 0.000 0.496 168 T N 4.727 119.420 114.554 0.232 0.000 2.853 168 T HA 0.300 4.650 4.350 -0.000 0.000 0.311 168 T C -0.659 174.164 174.700 0.204 0.000 1.307 168 T CA -0.691 61.530 62.100 0.202 0.000 1.019 168 T CB 1.034 69.922 68.868 0.034 0.000 1.264 168 T HN 0.523 nan 8.240 nan 0.000 0.497 169 I N 3.373 124.086 120.570 0.239 0.000 2.696 169 I HA 0.407 4.576 4.170 -0.000 0.000 0.284 169 I C 0.894 177.128 176.117 0.195 0.000 1.129 169 I CA -0.030 61.445 61.300 0.291 0.000 1.410 169 I CB 1.343 39.538 38.000 0.324 0.000 1.399 169 I HN 0.815 nan 8.210 nan 0.000 0.579 170 T N 1.531 116.193 114.554 0.182 0.000 2.896 170 T HA 0.775 5.125 4.350 -0.000 0.000 0.297 170 T C -0.338 174.409 174.700 0.078 0.000 1.108 170 T CA -0.778 61.399 62.100 0.129 0.000 1.004 170 T CB 1.861 70.817 68.868 0.146 0.000 1.159 170 T HN 0.750 nan 8.240 nan 0.000 0.499 171 G N 0.314 109.145 108.800 0.052 0.000 3.013 171 G HA2 0.739 4.699 3.960 -0.000 0.000 0.278 171 G HA3 0.739 4.699 3.960 -0.000 0.000 0.278 171 G C -1.319 173.532 174.900 -0.081 0.000 1.353 171 G CA -1.274 43.835 45.100 0.016 0.000 1.043 171 G HN 0.856 nan 8.290 nan 0.000 0.523 172 L N 0.191 121.336 121.223 -0.129 0.000 2.330 172 L HA 0.443 4.783 4.340 -0.000 0.000 0.271 172 L C 0.104 176.865 176.870 -0.182 0.000 1.013 172 L CA -1.271 53.432 54.840 -0.228 0.000 0.816 172 L CB 1.828 43.737 42.059 -0.250 0.000 1.287 172 L HN 0.466 nan 8.230 nan 0.000 0.435 173 H N 1.067 120.109 119.070 -0.047 0.000 2.730 173 H HA 0.046 4.601 4.556 -0.000 0.000 0.376 173 H C -1.636 173.635 175.328 -0.096 0.000 1.299 173 H CA -1.596 54.430 56.048 -0.036 0.000 1.447 173 H CB 0.254 30.005 29.762 -0.018 0.000 1.493 173 H HN 0.331 nan 8.280 nan 0.000 0.619 174 P HA -0.176 nan 4.420 nan 0.000 0.215 174 P C 1.624 178.854 177.300 -0.117 0.000 1.157 174 P CA 2.042 65.107 63.100 -0.059 0.000 0.874 174 P CB 0.253 31.990 31.700 0.061 0.000 0.790 175 K N 0.276 120.702 120.400 0.043 0.000 1.977 175 K HA -0.253 4.067 4.320 -0.000 0.000 0.218 175 K C 1.933 178.519 176.600 -0.023 0.000 1.051 175 K CA 1.976 58.303 56.287 0.067 0.000 0.953 175 K CB -0.559 31.979 32.500 0.063 0.000 0.727 175 K HN -0.147 nan 8.250 nan 0.000 0.445 176 E N 0.753 120.927 120.200 -0.043 0.000 2.147 176 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 176 E C 1.852 178.301 176.600 -0.250 0.000 1.005 176 E CA 1.686 58.022 56.400 -0.107 0.000 0.810 176 E CB -0.242 29.395 29.700 -0.104 0.000 0.736 176 E HN 0.474 nan 8.360 nan 0.000 0.460 177 I N 0.116 120.448 120.570 -0.397 0.000 2.493 177 I HA -0.244 3.926 4.170 -0.000 0.000 0.254 177 I C 1.949 177.725 176.117 -0.568 0.000 1.160 177 I CA 0.946 61.821 61.300 -0.707 0.000 1.445 177 I CB -0.217 37.337 38.000 -0.743 0.000 1.086 177 I HN 0.217 nan 8.210 nan 0.000 0.433 178 H N 0.562 119.520 119.070 -0.188 0.000 2.316 178 H HA 0.075 4.631 4.556 -0.000 0.000 0.314 178 H C 1.341 176.623 175.328 -0.076 0.000 1.057 178 H CA 0.795 56.773 56.048 -0.117 0.000 1.402 178 H CB -0.321 29.401 29.762 -0.067 0.000 1.443 178 H HN 0.141 nan 8.280 nan 0.000 0.559 179 E N 1.191 121.438 120.200 0.078 0.000 2.405 179 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 179 E C 1.887 178.490 176.600 0.005 0.000 1.149 179 E CA -0.004 56.417 56.400 0.036 0.000 0.933 179 E CB -0.016 29.703 29.700 0.031 0.000 1.028 179 E HN 0.275 nan 8.360 nan 0.000 0.487 180 R N -0.653 119.838 120.500 -0.016 0.000 2.052 180 R HA -0.006 4.333 4.340 -0.000 0.000 0.226 180 R C 1.333 177.647 176.300 0.023 0.000 1.145 180 R CA 1.727 57.821 56.100 -0.010 0.000 0.952 180 R CB 0.097 30.385 30.300 -0.020 0.000 0.847 180 R HN 0.303 nan 8.270 nan 0.000 0.431 181 G N -1.236 107.589 108.800 0.042 0.000 3.302 181 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.216 181 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.216 181 G C -0.860 174.066 174.900 0.043 0.000 1.008 181 G CA -0.414 44.708 45.100 0.036 0.000 0.852 181 G HN 0.087 nan 8.290 nan 0.000 0.485 182 L N 3.776 125.038 121.223 0.065 0.000 2.296 182 L HA 0.622 4.962 4.340 -0.000 0.000 0.286 182 L C -1.334 175.574 176.870 0.063 0.000 1.023 182 L CA -1.747 53.116 54.840 0.039 0.000 0.812 182 L CB 1.239 43.273 42.059 -0.043 0.000 1.223 182 L HN 0.060 nan 8.230 nan 0.000 0.421 186 F N 2.998 123.099 119.950 0.251 0.000 2.128 186 F HA 0.290 4.817 4.527 -0.000 0.000 0.295 186 F C 2.415 178.328 175.800 0.189 0.000 1.100 186 F CA 1.523 59.636 58.000 0.188 0.000 1.260 186 F CB -1.893 37.189 39.000 0.137 0.000 1.009 186 F HN 0.193 nan 8.300 nan 0.000 0.476 187 T N 1.012 116.011 114.554 0.741 0.000 2.867 187 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 187 T C 1.602 176.540 174.700 0.397 0.000 1.057 187 T CA 1.357 63.736 62.100 0.465 0.000 1.136 187 T CB -0.646 68.455 68.868 0.388 0.000 0.874 187 T HN 0.263 nan 8.240 nan 0.000 0.466 188 F N 2.441 122.534 119.950 0.238 0.000 2.084 188 F HA 0.111 4.638 4.527 -0.000 0.000 0.296 188 F C 2.491 178.435 175.800 0.241 0.000 1.111 188 F CA 0.775 58.930 58.000 0.258 0.000 1.224 188 F CB -1.011 38.158 39.000 0.282 0.000 0.991 188 F HN 0.140 nan 8.300 nan 0.000 0.471 189 A N 0.623 123.510 122.820 0.112 0.000 1.917 189 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 189 A C 2.450 180.043 177.584 0.015 0.000 1.182 189 A CA 2.043 54.067 52.037 -0.021 0.000 0.633 189 A CB -0.963 18.091 19.000 0.091 0.000 0.819 189 A HN 0.493 nan 8.150 nan 0.000 0.448 190 R N -2.082 118.496 120.500 0.130 0.000 2.075 190 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 190 R C 1.952 178.350 176.300 0.163 0.000 1.126 190 R CA 1.631 57.812 56.100 0.136 0.000 0.963 190 R CB -0.403 29.996 30.300 0.165 0.000 0.858 190 R HN 0.471 nan 8.270 nan 0.000 0.435 191 F N 1.271 121.250 119.950 0.049 0.000 2.134 191 F HA -0.115 4.411 4.527 -0.000 0.000 0.299 191 F C 1.817 177.652 175.800 0.059 0.000 1.097 191 F CA 1.299 59.359 58.000 0.101 0.000 1.264 191 F CB -0.213 38.859 39.000 0.121 0.000 1.001 191 F HN -0.013 nan 8.300 nan 0.000 0.479 192 L N 0.259 121.393 121.223 -0.149 0.000 2.042 192 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 192 L C 2.724 179.478 176.870 -0.194 0.000 1.076 192 L CA 1.680 56.356 54.840 -0.274 0.000 0.749 192 L CB -0.843 40.978 42.059 -0.396 0.000 0.893 192 L HN 0.092 nan 8.230 nan 0.000 0.432 193 K N 0.673 121.010 120.400 -0.106 0.000 2.032 193 K HA -0.264 4.056 4.320 -0.000 0.000 0.209 193 K C 2.230 178.791 176.600 -0.066 0.000 1.048 193 K CA 1.873 58.123 56.287 -0.061 0.000 0.927 193 K CB -0.514 31.984 32.500 -0.003 0.000 0.712 193 K HN 0.167 nan 8.250 nan 0.000 0.441 194 F N 2.198 122.023 119.950 -0.210 0.000 2.069 194 F HA -0.215 4.311 4.527 -0.000 0.000 0.298 194 F C 2.061 177.666 175.800 -0.325 0.000 1.113 194 F CA 1.337 59.188 58.000 -0.248 0.000 1.214 194 F CB -0.393 38.437 39.000 -0.284 0.000 0.978 194 F HN -0.075 nan 8.300 nan 0.000 0.474 195 I N 0.159 120.302 120.570 -0.712 0.000 2.163 195 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 195 I C 2.539 178.365 176.117 -0.485 0.000 1.085 195 I CA 1.235 62.082 61.300 -0.755 0.000 1.347 195 I CB -1.603 36.123 38.000 -0.456 0.000 1.044 195 I HN 0.083 nan 8.210 nan 0.000 0.408 196 V N 1.020 120.755 119.914 -0.299 0.000 2.809 196 V HA -0.183 3.937 4.120 -0.000 0.000 0.256 196 V C 2.485 178.472 176.094 -0.178 0.000 1.080 196 V CA 2.067 64.258 62.300 -0.182 0.000 1.102 196 V CB -0.794 30.953 31.823 -0.127 0.000 0.705 196 V HN 0.628 nan 8.190 nan 0.000 0.475 197 T N -3.357 111.063 114.554 -0.223 0.000 3.033 197 T HA 0.071 4.420 4.350 -0.000 0.000 0.248 197 T C 1.475 176.047 174.700 -0.213 0.000 1.040 197 T CA 0.594 62.594 62.100 -0.165 0.000 1.133 197 T CB 0.072 68.880 68.868 -0.100 0.000 0.895 197 T HN 0.503 nan 8.240 nan 0.000 0.465 198 E N 0.081 120.052 120.200 -0.381 0.000 2.413 198 E HA 0.241 4.591 4.350 -0.000 0.000 0.203 198 E C 1.347 177.631 176.600 -0.527 0.000 0.957 198 E CA -0.052 56.110 56.400 -0.398 0.000 0.950 198 E CB 0.466 29.930 29.700 -0.395 0.000 0.957 198 E HN 0.375 nan 8.360 nan 0.000 0.497 199 I N -0.411 119.707 120.570 -0.754 0.000 3.196 199 I HA 0.076 4.245 4.170 -0.000 0.000 0.248 199 I C 0.542 176.134 176.117 -0.875 0.000 1.105 199 I CA 0.809 61.514 61.300 -0.993 0.000 1.482 199 I CB -0.401 36.661 38.000 -1.562 0.000 1.400 199 I HN -0.077 nan 8.210 nan 0.000 0.464 200 F N 2.926 122.654 119.950 -0.370 0.000 2.366 200 F HA 0.409 4.936 4.527 -0.000 0.000 0.357 200 F C -2.322 173.386 175.800 -0.154 0.000 1.107 200 F CA -2.104 55.750 58.000 -0.243 0.000 1.208 200 F CB 0.399 39.205 39.000 -0.324 0.000 1.464 200 F HN -0.163 nan 8.300 nan 0.000 0.501 201 P HA 0.089 nan 4.420 nan 0.000 0.261 201 P C 0.922 178.238 177.300 0.028 0.000 1.183 201 P CA 1.112 64.217 63.100 0.008 0.000 0.761 201 P CB 0.726 32.435 31.700 0.016 0.000 0.785 202 G N 2.261 111.046 108.800 -0.025 0.000 2.176 202 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.253 202 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.253 202 G C 0.647 175.494 174.900 -0.089 0.000 0.979 202 G CA -0.213 44.845 45.100 -0.070 0.000 0.641 202 G HN 0.882 nan 8.290 nan 0.000 0.530 203 G N -0.238 108.524 108.800 -0.065 0.000 2.491 203 G HA2 0.471 4.431 3.960 -0.000 0.000 0.238 203 G HA3 0.471 4.431 3.960 -0.000 0.000 0.238 203 G C 0.020 174.839 174.900 -0.135 0.000 1.277 203 G CA -0.067 44.943 45.100 -0.150 0.000 0.851 203 G HN 0.377 nan 8.290 nan 0.000 0.573 204 R N 0.694 121.098 120.500 -0.160 0.000 2.621 204 R HA 0.293 4.633 4.340 -0.000 0.000 0.284 204 R C -1.392 174.873 176.300 -0.058 0.000 0.998 204 R CA -1.027 55.019 56.100 -0.091 0.000 0.895 204 R CB 2.090 32.314 30.300 -0.126 0.000 1.195 204 R HN 0.425 nan 8.270 nan 0.000 0.450 205 L N 5.254 126.488 121.223 0.020 0.000 2.264 205 L HA 0.488 4.827 4.340 -0.000 0.000 0.289 205 L C -2.263 174.690 176.870 0.139 0.000 1.044 205 L CA -1.464 53.415 54.840 0.065 0.000 0.807 205 L CB 1.026 43.132 42.059 0.078 0.000 1.192 205 L HN 0.423 nan 8.230 nan 0.000 0.425 206 P HA 0.452 nan 4.420 nan 0.000 0.282 206 P C -1.445 175.941 177.300 0.142 0.000 1.259 206 P CA -0.678 62.537 63.100 0.192 0.000 0.826 206 P CB 1.476 33.293 31.700 0.196 0.000 1.064 207 S N 0.235 116.021 115.700 0.144 0.000 2.608 207 S HA 0.390 4.860 4.470 -0.000 0.000 0.291 207 S C 1.254 175.890 174.600 0.060 0.000 1.146 207 S CA -0.726 57.507 58.200 0.054 0.000 1.043 207 S CB 0.426 63.630 63.200 0.008 0.000 1.037 207 S HN 0.310 nan 8.310 nan 0.000 0.520 208 I N 0.827 121.442 120.570 0.074 0.000 2.208 208 I HA -0.022 4.148 4.170 -0.000 0.000 0.245 208 I C -1.498 174.676 176.117 0.096 0.000 1.097 208 I CA 0.498 61.901 61.300 0.171 0.000 1.363 208 I CB -1.401 36.699 38.000 0.167 0.000 1.051 208 I HN 0.443 nan 8.210 nan 0.000 0.413 212 Q N 0.405 120.015 119.800 -0.318 0.000 2.170 212 Q HA -0.260 4.080 4.340 -0.000 0.000 0.203 212 Q C 1.954 177.837 176.000 -0.194 0.000 0.976 212 Q CA 2.101 57.782 55.803 -0.203 0.000 0.858 212 Q CB 0.135 28.851 28.738 -0.036 0.000 0.907 212 Q HN 0.667 nan 8.270 nan 0.000 0.433 213 E N 0.285 120.395 120.200 -0.150 0.000 2.112 213 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 213 E C 1.904 178.398 176.600 -0.177 0.000 0.979 213 E CA 0.876 57.211 56.400 -0.109 0.000 0.814 213 E CB -0.215 29.467 29.700 -0.029 0.000 0.762 213 E HN 0.266 nan 8.360 nan 0.000 0.460 214 C N 0.205 119.343 119.300 -0.269 0.000 2.440 214 C HA 0.087 4.547 4.460 -0.000 0.000 0.278 214 C C 2.697 177.242 174.990 -0.743 0.000 1.295 214 C CA 0.823 59.626 59.018 -0.359 0.000 1.738 214 C CB -1.112 26.489 27.740 -0.232 0.000 1.987 214 C HN 0.582 nan 8.230 nan 0.000 0.492 215 A N -0.242 121.951 122.820 -1.045 0.000 1.873 215 A HA -0.157 4.162 4.320 -0.000 0.000 0.215 215 A C 2.331 179.810 177.584 -0.175 0.000 1.186 215 A CA 2.061 53.636 52.037 -0.769 0.000 0.616 215 A CB -1.054 17.595 19.000 -0.586 0.000 0.823 215 A HN 0.484 nan 8.150 nan 0.000 0.442 216 S N -0.399 115.204 115.700 -0.163 0.000 2.419 216 S HA 0.033 4.503 4.470 -0.000 0.000 0.233 216 S C 1.751 176.305 174.600 -0.077 0.000 1.016 216 S CA 1.229 59.389 58.200 -0.066 0.000 0.974 216 S CB -0.374 62.792 63.200 -0.058 0.000 0.786 216 S HN 0.783 nan 8.310 nan 0.000 0.492 217 A N 0.686 123.444 122.820 -0.104 0.000 2.259 217 A HA 0.287 4.607 4.320 -0.000 0.000 0.208 217 A C 1.169 178.695 177.584 -0.096 0.000 1.201 217 A CA 0.099 52.088 52.037 -0.080 0.000 0.824 217 A CB -0.121 18.848 19.000 -0.052 0.000 0.838 217 A HN 0.549 nan 8.150 nan 0.000 0.485 218 N N -0.933 117.690 118.700 -0.129 0.000 2.299 218 N HA 0.200 4.940 4.740 -0.000 0.000 0.246 218 N C 0.876 176.053 175.510 -0.555 0.000 1.254 218 N CA 0.757 53.678 53.050 -0.215 0.000 0.879 218 N CB 1.112 39.580 38.487 -0.032 0.000 1.214 218 N HN 0.500 nan 8.380 nan 0.000 0.510 219 G N 0.775 109.334 108.800 -0.401 0.000 2.176 219 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.253 219 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.253 219 G C 0.011 174.858 174.900 -0.088 0.000 0.979 219 G CA -0.230 44.602 45.100 -0.447 0.000 0.641 219 G HN 0.318 nan 8.290 nan 0.000 0.530 220 F N 1.144 121.125 119.950 0.052 0.000 2.375 220 F HA 0.560 5.087 4.527 -0.000 0.000 0.333 220 F C 0.818 176.633 175.800 0.026 0.000 1.104 220 F CA -0.060 58.007 58.000 0.113 0.000 1.149 220 F CB 1.728 40.784 39.000 0.093 0.000 1.190 220 F HN -0.064 nan 8.300 nan 0.000 0.533 221 T N 2.972 117.708 114.554 0.305 0.000 2.864 221 T HA 0.260 4.610 4.350 -0.000 0.000 0.310 221 T C -0.540 174.226 174.700 0.110 0.000 1.040 221 T CA -0.557 61.631 62.100 0.146 0.000 0.977 221 T CB 0.889 69.822 68.868 0.108 0.000 0.976 221 T HN 0.180 nan 8.240 nan 0.000 0.459 222 V N 4.978 124.932 119.914 0.067 0.000 2.390 222 V HA 0.086 4.206 4.120 -0.000 0.000 0.260 222 V C 1.860 177.981 176.094 0.044 0.000 1.043 222 V CA 0.269 62.601 62.300 0.053 0.000 1.047 222 V CB -0.069 31.798 31.823 0.074 0.000 1.066 222 V HN 1.090 nan 8.190 nan 0.000 0.481 223 T N 2.215 116.788 114.554 0.032 0.000 3.081 223 T HA 0.159 4.509 4.350 -0.000 0.000 0.255 223 T C 0.677 175.374 174.700 -0.005 0.000 1.113 223 T CA 0.110 62.220 62.100 0.016 0.000 1.082 223 T CB 0.320 69.197 68.868 0.016 0.000 0.939 223 T HN 0.554 nan 8.240 nan 0.000 0.506 224 R N -0.309 120.181 120.500 -0.016 0.000 2.664 224 R HA 0.522 4.862 4.340 -0.000 0.000 0.260 224 R C -2.591 173.640 176.300 -0.114 0.000 1.062 224 R CA -0.596 55.470 56.100 -0.058 0.000 0.902 224 R CB 1.925 32.184 30.300 -0.069 0.000 1.258 224 R HN 0.076 nan 8.270 nan 0.000 0.465 225 V N 3.439 123.242 119.914 -0.184 0.000 2.488 225 V HA 0.339 4.459 4.120 -0.000 0.000 0.293 225 V C -0.763 175.132 176.094 -0.331 0.000 1.027 225 V CA -0.656 61.413 62.300 -0.385 0.000 0.862 225 V CB 1.498 33.087 31.823 -0.390 0.000 1.008 225 V HN 0.697 nan 8.190 nan 0.000 0.428 226 Q N 2.760 122.337 119.800 -0.371 0.000 2.333 226 Q HA 0.597 4.937 4.340 -0.000 0.000 0.265 226 Q C -0.403 175.415 176.000 -0.304 0.000 0.989 226 Q CA -0.182 55.453 55.803 -0.282 0.000 0.842 226 Q CB 1.872 30.457 28.738 -0.255 0.000 1.262 226 Q HN 0.766 nan 8.270 nan 0.000 0.451 227 S N 3.851 119.429 115.700 -0.204 0.000 2.562 227 S HA 0.419 4.889 4.470 -0.000 0.000 0.275 227 S C 0.166 174.724 174.600 -0.071 0.000 1.281 227 S CA -0.479 57.635 58.200 -0.143 0.000 1.045 227 S CB 0.473 63.630 63.200 -0.072 0.000 0.962 227 S HN 0.776 nan 8.310 nan 0.000 0.503 228 L N 4.219 125.423 121.223 -0.033 0.000 3.229 228 L HA 0.277 4.617 4.340 -0.000 0.000 0.286 228 L C 2.022 179.002 176.870 0.184 0.000 1.239 228 L CA -0.142 54.771 54.840 0.122 0.000 1.035 228 L CB -0.164 41.858 42.059 -0.063 0.000 1.408 228 L HN 0.779 nan 8.230 nan 0.000 0.593 229 Q N 1.803 121.681 119.800 0.131 0.000 2.084 229 Q HA -0.261 4.079 4.340 -0.000 0.000 0.215 229 Q C -0.700 175.363 176.000 0.105 0.000 1.020 229 Q CA 2.824 58.733 55.803 0.176 0.000 0.887 229 Q CB -0.630 28.209 28.738 0.168 0.000 0.975 229 Q HN 0.309 nan 8.270 nan 0.000 0.413 230 P HA -0.174 nan 4.420 nan 0.000 0.216 230 P C 0.598 177.789 177.300 -0.182 0.000 1.150 230 P CA 1.497 64.520 63.100 -0.127 0.000 0.837 230 P CB -0.242 31.306 31.700 -0.253 0.000 0.786 231 H N -2.615 116.461 119.070 0.011 0.000 2.421 231 H HA -0.134 4.422 4.556 -0.000 0.000 0.298 231 H C 1.794 177.111 175.328 -0.020 0.000 1.087 231 H CA 1.163 57.237 56.048 0.042 0.000 1.330 231 H CB -0.731 29.142 29.762 0.186 0.000 1.388 231 H HN 0.187 nan 8.280 nan 0.000 0.526 232 Y N 1.218 121.429 120.300 -0.149 0.000 2.314 232 Y HA -0.035 4.515 4.550 -0.000 0.000 0.293 232 Y C 2.665 178.353 175.900 -0.354 0.000 1.129 232 Y CA 0.467 58.307 58.100 -0.433 0.000 1.201 232 Y CB -0.513 37.241 38.460 -1.177 0.000 0.999 232 Y HN 0.151 nan 8.280 nan 0.000 0.541 233 A N -0.172 122.628 122.820 -0.033 0.000 1.902 233 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 233 A C 2.238 179.782 177.584 -0.066 0.000 1.181 233 A CA 2.078 54.112 52.037 -0.006 0.000 0.623 233 A CB -0.540 18.463 19.000 0.006 0.000 0.818 233 A HN 0.306 nan 8.150 nan 0.000 0.443 234 K N -0.374 119.946 120.400 -0.133 0.000 2.057 234 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 234 K C 1.961 178.471 176.600 -0.150 0.000 1.050 234 K CA 2.299 58.446 56.287 -0.234 0.000 0.935 234 K CB -0.973 31.198 32.500 -0.549 0.000 0.715 234 K HN 0.382 nan 8.250 nan 0.000 0.439 235 T N 1.349 115.854 114.554 -0.082 0.000 2.674 235 T HA -0.101 4.249 4.350 -0.000 0.000 0.265 235 T C 1.740 176.128 174.700 -0.521 0.000 1.039 235 T CA 1.692 63.635 62.100 -0.262 0.000 1.150 235 T CB -0.266 68.385 68.868 -0.362 0.000 0.864 235 T HN 0.127 nan 8.240 nan 0.000 0.427 236 L N 0.818 121.878 121.223 -0.271 0.000 2.083 236 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 236 L C 2.516 179.389 176.870 0.006 0.000 1.083 236 L CA 1.123 55.912 54.840 -0.084 0.000 0.752 236 L CB -0.550 41.525 42.059 0.027 0.000 0.899 236 L HN 0.157 nan 8.230 nan 0.000 0.433 237 D N 0.065 120.447 120.400 -0.030 0.000 2.144 237 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 237 D C 2.368 178.691 176.300 0.038 0.000 0.984 237 D CA 1.204 55.203 54.000 -0.002 0.000 0.834 237 D CB -0.098 40.679 40.800 -0.037 0.000 0.955 237 D HN 0.278 nan 8.370 nan 0.000 0.465 238 L N -0.569 120.666 121.223 0.020 0.000 2.056 238 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 238 L C 2.515 179.541 176.870 0.260 0.000 1.078 238 L CA 0.703 55.603 54.840 0.101 0.000 0.749 238 L CB -0.319 41.793 42.059 0.089 0.000 0.901 238 L HN 0.125 nan 8.230 nan 0.000 0.433 239 W N 0.612 122.013 121.300 0.168 0.000 2.379 239 W HA -0.164 4.496 4.660 -0.000 0.000 0.307 239 W C 3.141 179.696 176.519 0.061 0.000 1.200 239 W CA 1.368 58.832 57.345 0.198 0.000 1.297 239 W CB -1.470 28.145 29.460 0.257 0.000 1.140 239 W HN 0.325 nan 8.180 nan 0.000 0.507 240 S N 0.556 116.395 115.700 0.231 0.000 2.370 240 S HA -0.162 4.308 4.470 -0.000 0.000 0.226 240 S C 2.067 176.729 174.600 0.104 0.000 1.033 240 S CA 1.779 60.029 58.200 0.084 0.000 1.011 240 S CB -1.013 62.212 63.200 0.042 0.000 0.852 240 S HN 0.103 nan 8.310 nan 0.000 0.457 241 A N 2.486 125.378 122.820 0.120 0.000 1.883 241 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 241 A C 2.618 180.275 177.584 0.122 0.000 1.186 241 A CA 2.183 54.283 52.037 0.105 0.000 0.624 241 A CB -1.634 17.421 19.000 0.092 0.000 0.822 241 A HN 0.971 nan 8.150 nan 0.000 0.444 242 A N -0.774 122.143 122.820 0.162 0.000 1.902 242 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 242 A C 2.153 179.822 177.584 0.141 0.000 1.181 242 A CA 1.772 53.902 52.037 0.154 0.000 0.623 242 A CB -0.606 18.516 19.000 0.203 0.000 0.818 242 A HN 0.726 nan 8.150 nan 0.000 0.443 243 L N -0.139 121.180 121.223 0.161 0.000 2.027 243 L HA -0.185 4.155 4.340 -0.000 0.000 0.206 243 L C 2.543 179.550 176.870 0.228 0.000 1.074 243 L CA 2.706 57.634 54.840 0.146 0.000 0.745 243 L CB -0.795 41.286 42.059 0.038 0.000 0.898 243 L HN 0.612 nan 8.230 nan 0.000 0.433 244 Q N -0.675 119.256 119.800 0.219 0.000 2.084 244 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 244 Q C 2.050 178.138 176.000 0.148 0.000 0.978 244 Q CA 1.858 57.821 55.803 0.267 0.000 0.844 244 Q CB -0.250 28.596 28.738 0.181 0.000 0.898 244 Q HN 0.631 nan 8.270 nan 0.000 0.426 245 A N 0.407 123.287 122.820 0.100 0.000 2.067 245 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 245 A C 1.235 178.834 177.584 0.024 0.000 1.158 245 A CA 1.414 53.483 52.037 0.054 0.000 0.661 245 A CB -0.347 18.685 19.000 0.052 0.000 0.801 245 A HN 0.570 nan 8.150 nan 0.000 0.452 246 N N -1.079 117.640 118.700 0.032 0.000 2.251 246 N HA 0.072 4.812 4.740 -0.000 0.000 0.217 246 N C 1.340 176.812 175.510 -0.064 0.000 1.124 246 N CA 0.004 53.049 53.050 -0.010 0.000 0.843 246 N CB 0.184 38.667 38.487 -0.007 0.000 1.024 246 N HN 0.520 nan 8.380 nan 0.000 0.501 247 K N 1.219 121.540 120.400 -0.133 0.000 2.052 247 K HA -0.221 4.099 4.320 -0.000 0.000 0.215 247 K C 1.970 178.345 176.600 -0.376 0.000 1.053 247 K CA 1.947 57.931 56.287 -0.506 0.000 0.934 247 K CB -0.349 31.795 32.500 -0.594 0.000 0.717 247 K HN 0.243 nan 8.250 nan 0.000 0.450 248 G N 0.525 109.199 108.800 -0.210 0.000 2.469 248 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 248 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 248 G C 1.444 176.288 174.900 -0.093 0.000 1.150 248 G CA 0.699 45.717 45.100 -0.137 0.000 0.763 248 G HN 0.363 nan 8.290 nan 0.000 0.561 249 Q N 0.285 120.043 119.800 -0.071 0.000 2.123 249 Q HA 0.059 4.398 4.340 -0.000 0.000 0.199 249 Q C 3.028 179.029 176.000 0.002 0.000 0.966 249 Q CA 1.236 57.018 55.803 -0.035 0.000 0.845 249 Q CB -0.578 28.139 28.738 -0.035 0.000 0.907 249 Q HN 0.452 nan 8.270 nan 0.000 0.439 250 A N 1.160 123.988 122.820 0.013 0.000 1.883 250 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 250 A C 2.160 179.825 177.584 0.136 0.000 1.186 250 A CA 1.232 53.377 52.037 0.180 0.000 0.624 250 A CB -0.735 18.438 19.000 0.287 0.000 0.822 250 A HN 0.306 nan 8.150 nan 0.000 0.444 251 I N -0.427 120.144 120.570 0.002 0.000 2.286 251 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 251 I C 2.944 179.055 176.117 -0.011 0.000 1.115 251 I CA 1.012 62.305 61.300 -0.011 0.000 1.392 251 I CB -0.320 37.632 38.000 -0.079 0.000 1.065 251 I HN 0.387 nan 8.210 nan 0.000 0.418 252 A N 0.598 123.407 122.820 -0.017 0.000 1.873 252 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 252 A C 2.075 179.655 177.584 -0.007 0.000 1.186 252 A CA 1.325 53.353 52.037 -0.015 0.000 0.616 252 A CB -0.613 18.376 19.000 -0.019 0.000 0.823 252 A HN 0.286 nan 8.150 nan 0.000 0.442 253 L N -1.062 120.168 121.223 0.012 0.000 2.217 253 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 253 L C 2.328 179.180 176.870 -0.030 0.000 1.107 253 L CA 1.431 56.279 54.840 0.012 0.000 0.783 253 L CB -0.318 41.779 42.059 0.063 0.000 0.919 253 L HN 0.398 nan 8.230 nan 0.000 0.442 254 Q N -1.711 118.062 119.800 -0.045 0.000 1.843 254 Q HA 0.467 4.807 4.340 -0.000 0.000 0.158 254 Q C 0.129 176.085 176.000 -0.073 0.000 0.469 254 Q CA 0.704 56.429 55.803 -0.129 0.000 0.656 254 Q CB 0.926 29.469 28.738 -0.324 0.000 1.214 254 Q HN 0.313 nan 8.270 nan 0.000 0.292 255 S N -1.315 114.356 115.700 -0.048 0.000 2.615 255 S HA 0.218 4.688 4.470 -0.000 0.000 0.268 255 S C 0.320 174.956 174.600 0.061 0.000 1.146 255 S CA -0.379 57.819 58.200 -0.004 0.000 0.818 255 S CB 1.563 64.752 63.200 -0.017 0.000 1.111 255 S HN 0.366 nan 8.310 nan 0.000 0.465 256 E N 0.324 120.567 120.200 0.072 0.000 2.153 256 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 256 E C 1.585 178.284 176.600 0.166 0.000 0.988 256 E CA 1.250 57.734 56.400 0.139 0.000 0.811 256 E CB -0.086 29.671 29.700 0.094 0.000 0.746 256 E HN 0.627 nan 8.360 nan 0.000 0.466 257 E N 0.481 120.739 120.200 0.096 0.000 2.058 257 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 257 E C 2.119 178.780 176.600 0.101 0.000 0.997 257 E CA 1.349 57.798 56.400 0.082 0.000 0.801 257 E CB -0.051 29.675 29.700 0.043 0.000 0.746 257 E HN 0.202 nan 8.360 nan 0.000 0.450 258 V N 0.886 120.837 119.914 0.061 0.000 2.307 258 V HA -0.241 3.878 4.120 -0.000 0.000 0.245 258 V C 2.355 178.562 176.094 0.187 0.000 1.045 258 V CA 1.927 64.244 62.300 0.028 0.000 1.024 258 V CB -0.945 30.719 31.823 -0.266 0.000 0.651 258 V HN 0.311 nan 8.190 nan 0.000 0.449 259 Y N 1.515 121.882 120.300 0.111 0.000 2.053 259 Y HA -0.264 4.286 4.550 -0.000 0.000 0.277 259 Y C 2.659 178.690 175.900 0.219 0.000 1.159 259 Y CA 2.117 60.339 58.100 0.202 0.000 1.125 259 Y CB -0.387 38.153 38.460 0.134 0.000 0.969 259 Y HN 0.240 nan 8.280 nan 0.000 0.492 260 E N 0.366 120.582 120.200 0.027 0.000 2.070 260 E HA -0.291 4.059 4.350 -0.000 0.000 0.197 260 E C 2.407 179.023 176.600 0.026 0.000 1.004 260 E CA 1.631 57.997 56.400 -0.056 0.000 0.805 260 E CB -0.523 29.219 29.700 0.071 0.000 0.744 260 E HN 0.527 nan 8.360 nan 0.000 0.451 261 R N -0.271 120.327 120.500 0.162 0.000 2.091 261 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 261 R C 0.767 177.262 176.300 0.325 0.000 1.136 261 R CA 0.860 57.128 56.100 0.279 0.000 0.959 261 R CB -0.178 30.282 30.300 0.266 0.000 0.856 261 R HN 0.033 nan 8.270 nan 0.000 0.437 265 Y N 2.983 123.505 120.300 0.371 0.000 2.133 265 Y HA -0.022 4.528 4.550 -0.000 0.000 0.287 265 Y C 1.665 177.786 175.900 0.368 0.000 1.134 265 Y CA 1.849 60.202 58.100 0.422 0.000 1.133 265 Y CB -0.590 37.892 38.460 0.037 0.000 0.987 265 Y HN 0.123 nan 8.280 nan 0.000 0.502 266 L N 0.274 121.320 121.223 -0.295 0.000 1.994 266 L HA -0.222 4.117 4.340 -0.000 0.000 0.208 266 L C 2.697 179.562 176.870 -0.008 0.000 1.071 266 L CA 2.374 57.029 54.840 -0.307 0.000 0.745 266 L CB -1.439 40.464 42.059 -0.260 0.000 0.892 266 L HN 0.431 nan 8.230 nan 0.000 0.431 267 T N -2.698 111.869 114.554 0.022 0.000 2.788 267 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 267 T C 1.940 176.637 174.700 -0.005 0.000 1.044 267 T CA 1.075 63.184 62.100 0.015 0.000 1.139 267 T CB -1.035 67.830 68.868 -0.004 0.000 0.867 267 T HN 0.405 nan 8.240 nan 0.000 0.454 268 G N 0.314 109.139 108.800 0.042 0.000 2.418 268 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 268 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 268 G C 1.861 176.568 174.900 -0.322 0.000 1.158 268 G CA 0.945 45.847 45.100 -0.329 0.000 0.771 268 G HN 0.624 nan 8.290 nan 0.000 0.545 269 C N 0.924 120.369 119.300 0.242 0.000 2.425 269 C HA 0.192 4.651 4.460 -0.000 0.000 0.277 269 C C 3.524 178.651 174.990 0.229 0.000 1.280 269 C CA 0.644 59.867 59.018 0.341 0.000 1.744 269 C CB -0.970 27.055 27.740 0.474 0.000 1.989 269 C HN 0.580 nan 8.230 nan 0.000 0.491 270 A N 0.388 123.290 122.820 0.137 0.000 1.892 270 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 270 A C 1.333 178.957 177.584 0.067 0.000 1.188 270 A CA 1.526 53.625 52.037 0.104 0.000 0.631 270 A CB -0.371 18.650 19.000 0.035 0.000 0.822 270 A HN 0.600 nan 8.150 nan 0.000 0.447 274 R N 1.097 121.674 120.500 0.129 0.000 2.120 274 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 274 R C 1.565 177.846 176.300 -0.031 0.000 1.123 274 R CA 1.534 57.651 56.100 0.027 0.000 0.975 274 R CB -0.067 30.222 30.300 -0.017 0.000 0.866 274 R HN 0.213 nan 8.270 nan 0.000 0.446 275 I N -0.972 119.540 120.570 -0.096 0.000 2.876 275 I HA 0.044 4.214 4.170 -0.000 0.000 0.264 275 I C 1.521 177.594 176.117 -0.074 0.000 1.204 275 I CA 1.307 62.505 61.300 -0.170 0.000 1.485 275 I CB -0.497 37.240 38.000 -0.438 0.000 1.103 275 I HN 0.475 nan 8.210 nan 0.000 0.446 276 G N -0.143 108.648 108.800 -0.016 0.000 2.159 276 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.227 276 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.227 276 G C 0.960 175.890 174.900 0.050 0.000 0.986 276 G CA 0.177 45.298 45.100 0.036 0.000 0.651 276 G HN 0.386 nan 8.290 nan 0.000 0.523 277 Y N 0.635 120.756 120.300 -0.300 0.000 2.293 277 Y HA 0.179 4.729 4.550 -0.000 0.000 0.291 277 Y C 1.911 177.528 175.900 -0.473 0.000 1.137 277 Y CA 1.094 58.883 58.100 -0.519 0.000 1.202 277 Y CB 0.127 38.088 38.460 -0.832 0.000 0.990 277 Y HN 0.557 nan 8.280 nan 0.000 0.537 278 I N -2.852 117.569 120.570 -0.248 0.000 2.892 278 I HA 0.590 4.759 4.170 -0.000 0.000 0.306 278 I C -1.234 174.782 176.117 -0.170 0.000 1.078 278 I CA -1.073 60.042 61.300 -0.308 0.000 1.032 278 I CB 2.342 39.991 38.000 -0.584 0.000 1.229 278 I HN -0.280 nan 8.210 nan 0.000 0.435 279 D N 1.644 122.080 120.400 0.061 0.000 2.592 279 D HA 0.703 5.343 4.640 -0.000 0.000 0.263 279 D C -1.719 174.856 176.300 0.458 0.000 1.132 279 D CA -0.489 53.700 54.000 0.314 0.000 0.996 279 D CB 2.947 43.824 40.800 0.128 0.000 1.442 279 D HN 0.547 nan 8.370 nan 0.000 0.486 280 V N 1.892 122.012 119.914 0.345 0.000 2.668 280 V HA 0.606 4.726 4.120 -0.000 0.000 0.304 280 V C -1.697 174.348 176.094 -0.083 0.000 1.071 280 V CA -0.480 61.942 62.300 0.205 0.000 0.894 280 V CB 1.577 33.567 31.823 0.278 0.000 1.008 280 V HN 0.619 nan 8.190 nan 0.000 0.425 281 N N 4.519 123.096 118.700 -0.205 0.000 2.284 281 N HA 0.492 5.232 4.740 -0.000 0.000 0.289 281 N C -1.607 173.584 175.510 -0.532 0.000 1.179 281 N CA -0.669 52.117 53.050 -0.439 0.000 0.774 281 N CB 2.809 40.919 38.487 -0.629 0.000 1.548 281 N HN 0.695 nan 8.380 nan 0.000 0.473 282 Q N 1.271 120.733 119.800 -0.564 0.000 2.347 282 Q HA 0.409 4.749 4.340 -0.000 0.000 0.262 282 Q C -1.110 174.656 176.000 -0.390 0.000 0.980 282 Q CA -0.328 55.265 55.803 -0.350 0.000 0.867 282 Q CB 1.330 29.905 28.738 -0.272 0.000 1.242 282 Q HN 0.407 nan 8.270 nan 0.000 0.453 283 F N 0.979 120.834 119.950 -0.158 0.000 2.404 283 F HA 0.249 4.776 4.527 -0.000 0.000 0.354 283 F C 0.572 176.286 175.800 -0.143 0.000 1.122 283 F CA -0.671 57.240 58.000 -0.148 0.000 1.080 283 F CB 1.599 40.499 39.000 -0.166 0.000 1.131 283 F HN 0.236 nan 8.300 nan 0.000 0.471 284 T N 3.372 117.937 114.554 0.020 0.000 2.739 284 T HA 0.217 4.567 4.350 -0.000 0.000 0.298 284 T C -0.491 174.192 174.700 -0.028 0.000 0.929 284 T CA -0.296 61.790 62.100 -0.023 0.000 1.014 284 T CB -0.255 68.593 68.868 -0.033 0.000 0.914 284 T HN 0.561 nan 8.240 nan 0.000 0.509 285 C N 4.689 123.920 119.300 -0.115 0.000 2.239 285 C HA 0.474 4.934 4.460 -0.000 0.000 0.323 285 C C 0.551 175.539 174.990 -0.004 0.000 1.205 285 C CA -1.005 57.878 59.018 -0.224 0.000 1.584 285 C CB -0.454 26.800 27.740 -0.811 0.000 2.201 285 C HN 0.753 nan 8.230 nan 0.000 0.475 286 Q N 3.240 123.150 119.800 0.184 0.000 2.243 286 Q HA 0.455 4.794 4.340 -0.000 0.000 0.252 286 Q C -0.099 176.114 176.000 0.355 0.000 0.909 286 Q CA 0.218 56.157 55.803 0.228 0.000 0.922 286 Q CB 0.760 29.570 28.738 0.120 0.000 1.215 286 Q HN 0.770 nan 8.270 nan 0.000 0.427 287 K N 0.000 120.519 120.400 0.198 0.000 2.780 287 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 287 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 287 K CB 0.000 32.292 32.500 -0.347 0.000 1.064 287 K HN 0.000 nan 8.250 nan 0.000 0.543