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 3goa_1_A DATA FIRST_RESID 2 DATA SEQUENCE EQVVIVDAIR TPXGRSKGGA FRNVRAEDLS AHLXRSLLAR NPSLTAATLD DATA SEQUENCE DIYWGCVQQT LEQGFNIARN AALLAEIPHS VPAVTVNRLC GSSXQALHDA DATA SEQUENCE ARXIXTGDAQ VCLVGGVEHX GHVPXSHGVD FHPGLSXXXX XXXGXXGLTA DATA SEQUENCE EXLSRLHGIS REXQDQFAAR SHARAWAATQ SGAFKTEIIP TGGHDADGVL DATA SEQUENCE KQFNYDEVIR PETTVEALST LRPAFDPVSG TVTAGTSSAL SDGAAAXLVX DATA SEQUENCE SESRARELGL KPRARIRSXA VVGCDPSIXG YGPVPASKLA LKKAGLSASD DATA SEQUENCE IDVFEXNEAF AAQILPCIKD LGLXEQIDEK INLNGGAIAL GHPLGCSGAR DATA SEQUENCE ISTTLINLXE RKDAQFGLAT XCIGLGQGIA TVFERV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.598 176.600 -0.004 0.000 1.382 2 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 2 E CB 0.000 29.703 29.700 0.004 0.000 0.812 3 Q N 0.748 120.547 119.800 -0.001 0.000 2.352 3 Q HA 0.341 4.681 4.340 0.000 0.000 0.260 3 Q C -0.180 175.823 176.000 0.004 0.000 0.976 3 Q CA -0.181 55.621 55.803 -0.001 0.000 0.881 3 Q CB 1.293 30.035 28.738 0.006 0.000 1.235 3 Q HN 0.246 nan 8.270 nan 0.000 0.419 4 V N 3.322 123.237 119.914 0.001 0.000 2.394 4 V HA 0.361 4.481 4.120 0.000 0.000 0.282 4 V C 0.154 176.268 176.094 0.033 0.000 1.031 4 V CA -0.650 61.657 62.300 0.012 0.000 0.881 4 V CB 1.440 33.263 31.823 -0.001 0.000 0.982 4 V HN 0.572 nan 8.190 nan 0.000 0.451 5 V N 3.870 123.808 119.914 0.041 0.000 2.769 5 V HA 0.664 4.784 4.120 0.000 0.000 0.312 5 V C -0.505 175.629 176.094 0.066 0.000 1.058 5 V CA -0.846 61.487 62.300 0.055 0.000 0.952 5 V CB 2.187 34.032 31.823 0.038 0.000 1.019 5 V HN 0.549 nan 8.190 nan 0.000 0.445 6 I N 3.596 124.214 120.570 0.080 0.000 2.328 6 I HA 0.327 4.497 4.170 0.000 0.000 0.287 6 I C 0.809 176.949 176.117 0.039 0.000 1.012 6 I CA -0.320 61.023 61.300 0.072 0.000 1.195 6 I CB 1.277 39.329 38.000 0.087 0.000 1.350 6 I HN 0.519 nan 8.210 nan 0.000 0.464 7 V N 4.442 124.376 119.914 0.032 0.000 3.174 7 V HA 0.091 4.211 4.120 0.000 0.000 0.254 7 V C 0.315 176.416 176.094 0.011 0.000 1.120 7 V CA 1.141 63.453 62.300 0.020 0.000 1.114 7 V CB -0.169 31.667 31.823 0.021 0.000 0.756 7 V HN 0.769 nan 8.190 nan 0.000 0.467 8 D N -1.300 119.107 120.400 0.013 0.000 2.663 8 D HA 0.629 5.269 4.640 0.000 0.000 0.233 8 D C -1.406 174.895 176.300 0.001 0.000 1.240 8 D CA 0.219 54.221 54.000 0.004 0.000 0.774 8 D CB 2.206 43.011 40.800 0.008 0.000 1.443 8 D HN 0.116 nan 8.370 nan 0.000 0.441 9 A N 2.137 124.950 122.820 -0.012 0.000 2.456 9 A HA 0.707 5.027 4.320 0.000 0.000 0.288 9 A C -0.954 176.617 177.584 -0.022 0.000 1.042 9 A CA -0.630 51.392 52.037 -0.024 0.000 0.738 9 A CB 0.395 19.361 19.000 -0.058 0.000 1.266 9 A HN 0.592 nan 8.150 nan 0.000 0.407 10 I N -0.349 120.210 120.570 -0.018 0.000 3.195 10 I HA 0.951 5.121 4.170 0.000 0.000 0.313 10 I C -0.727 175.376 176.117 -0.023 0.000 1.237 10 I CA -1.323 59.968 61.300 -0.016 0.000 0.963 10 I CB 2.536 40.528 38.000 -0.013 0.000 1.278 10 I HN 0.898 nan 8.210 nan 0.000 0.460 11 R N 0.479 120.965 120.500 -0.024 0.000 2.734 11 R HA 0.595 4.935 4.340 0.000 0.000 0.271 11 R C -0.997 175.297 176.300 -0.011 0.000 1.021 11 R CA -0.522 55.559 56.100 -0.032 0.000 0.893 11 R CB 1.435 31.695 30.300 -0.068 0.000 1.244 11 R HN 0.814 nan 8.270 nan 0.000 0.464 12 T N -0.969 113.581 114.554 -0.007 0.000 2.788 12 T HA 0.423 4.773 4.350 0.000 0.000 0.287 12 T C -2.064 172.650 174.700 0.023 0.000 1.007 12 T CA -1.419 60.697 62.100 0.026 0.000 1.005 12 T CB 0.794 69.625 68.868 -0.062 0.000 1.012 12 T HN 0.378 nan 8.240 nan 0.000 0.530 16 R N 1.539 121.871 120.500 -0.281 0.000 2.404 16 R HA 0.336 4.676 4.340 0.000 0.000 0.315 16 R C 1.187 177.399 176.300 -0.147 0.000 1.032 16 R CA 0.370 56.374 56.100 -0.160 0.000 0.992 16 R CB 0.318 30.548 30.300 -0.117 0.000 0.959 16 R HN 0.372 nan 8.270 nan 0.000 0.428 17 S N 3.743 119.380 115.700 -0.105 0.000 2.382 17 S HA -0.103 4.367 4.470 0.000 0.000 0.228 17 S C 0.235 174.814 174.600 -0.035 0.000 1.027 17 S CA 1.208 59.361 58.200 -0.079 0.000 0.991 17 S CB 0.050 63.218 63.200 -0.055 0.000 0.823 17 S HN 0.597 nan 8.310 nan 0.000 0.469 18 K N 1.572 121.954 120.400 -0.030 0.000 2.155 18 K HA 0.315 4.636 4.320 0.000 0.000 0.240 18 K C 0.751 177.342 176.600 -0.015 0.000 1.193 18 K CA 0.282 56.563 56.287 -0.011 0.000 1.104 18 K CB -0.216 32.279 32.500 -0.008 0.000 1.558 18 K HN 0.379 nan 8.250 nan 0.000 0.313 19 G N 1.279 110.075 108.800 -0.007 0.000 2.143 19 G HA2 -0.244 3.716 3.960 0.000 0.000 0.249 19 G HA3 -0.244 3.716 3.960 0.000 0.000 0.249 19 G C 0.466 175.349 174.900 -0.028 0.000 0.981 19 G CA -0.127 44.971 45.100 -0.004 0.000 0.665 19 G HN 0.695 nan 8.290 nan 0.000 0.528 20 G N -0.910 107.841 108.800 -0.082 0.000 2.773 20 G HA2 0.720 4.680 3.960 0.000 0.000 0.186 20 G HA3 0.720 4.680 3.960 0.000 0.000 0.186 20 G C 1.517 176.246 174.900 -0.285 0.000 1.411 20 G CA 1.125 46.123 45.100 -0.170 0.000 1.054 20 G HN 1.219 nan 8.290 nan 0.000 0.579 21 A N -0.899 121.519 122.820 -0.669 0.000 1.917 21 A HA 0.043 4.363 4.320 0.000 0.000 0.219 21 A C 1.609 178.791 177.584 -0.671 0.000 1.182 21 A CA 1.593 52.943 52.037 -1.145 0.000 0.633 21 A CB -0.471 16.961 19.000 -2.614 0.000 0.819 21 A HN 0.386 nan 8.150 nan 0.000 0.448 22 F N -0.181 119.630 119.950 -0.231 0.000 2.647 22 F HA 0.206 4.733 4.527 -0.000 0.000 0.300 22 F C 1.877 177.723 175.800 0.078 0.000 1.106 22 F CA -0.346 57.603 58.000 -0.085 0.000 1.313 22 F CB -0.275 38.600 39.000 -0.208 0.000 1.007 22 F HN 0.351 nan 8.300 nan 0.000 0.536 23 R N -0.054 120.551 120.500 0.174 0.000 2.200 23 R HA -0.117 4.223 4.340 0.000 0.000 0.234 23 R C 0.191 176.699 176.300 0.348 0.000 1.127 23 R CA 1.639 57.871 56.100 0.220 0.000 0.989 23 R CB -0.393 29.977 30.300 0.116 0.000 0.869 23 R HN 0.117 nan 8.270 nan 0.000 0.459 24 N N 0.566 119.441 118.700 0.292 0.000 2.234 24 N HA 0.157 4.897 4.740 0.000 0.000 0.227 24 N C -1.126 174.563 175.510 0.300 0.000 1.151 24 N CA -0.035 53.152 53.050 0.229 0.000 0.865 24 N CB 1.668 40.157 38.487 0.003 0.000 1.066 24 N HN -0.044 nan 8.380 nan 0.000 0.515 25 V N 1.360 121.507 119.914 0.387 0.000 2.448 25 V HA 0.357 4.477 4.120 0.000 0.000 0.295 25 V C 0.519 176.796 176.094 0.305 0.000 1.025 25 V CA -0.883 61.591 62.300 0.290 0.000 0.859 25 V CB 2.163 34.130 31.823 0.240 0.000 0.988 25 V HN -0.005 nan 8.190 nan 0.000 0.431 26 R N 2.518 123.129 120.500 0.184 0.000 2.582 26 R HA 0.427 4.768 4.340 0.000 0.000 0.271 26 R C 1.514 177.908 176.300 0.157 0.000 1.078 26 R CA 0.233 56.424 56.100 0.150 0.000 1.127 26 R CB 0.751 31.084 30.300 0.055 0.000 1.038 26 R HN 0.865 nan 8.270 nan 0.000 0.500 27 A N 2.586 125.513 122.820 0.178 0.000 1.948 27 A HA -0.249 4.071 4.320 0.000 0.000 0.220 27 A C 1.660 179.308 177.584 0.108 0.000 1.177 27 A CA 1.839 53.983 52.037 0.178 0.000 0.636 27 A CB -0.361 18.748 19.000 0.182 0.000 0.815 27 A HN 0.833 nan 8.150 nan 0.000 0.449 28 E N 0.232 120.470 120.200 0.063 0.000 2.204 28 E HA -0.107 4.243 4.350 0.000 0.000 0.194 28 E C 1.381 177.977 176.600 -0.007 0.000 0.989 28 E CA 1.140 57.544 56.400 0.007 0.000 0.824 28 E CB -0.127 29.567 29.700 -0.009 0.000 0.756 28 E HN 0.585 nan 8.360 nan 0.000 0.477 29 D N 0.298 120.707 120.400 0.015 0.000 2.137 29 D HA -0.042 4.598 4.640 0.000 0.000 0.202 29 D C 1.985 178.287 176.300 0.003 0.000 0.970 29 D CA 0.633 54.636 54.000 0.005 0.000 0.837 29 D CB -0.003 40.801 40.800 0.007 0.000 0.981 29 D HN 0.179 nan 8.370 nan 0.000 0.475 30 L N 0.814 122.027 121.223 -0.016 0.000 2.046 30 L HA -0.158 4.182 4.340 0.000 0.000 0.208 30 L C 2.543 179.462 176.870 0.081 0.000 1.077 30 L CA 0.849 55.659 54.840 -0.050 0.000 0.747 30 L CB -0.313 41.662 42.059 -0.141 0.000 0.896 30 L HN -0.067 nan 8.230 nan 0.000 0.432 31 S N -0.108 115.654 115.700 0.103 0.000 2.355 31 S HA -0.115 4.355 4.470 0.000 0.000 0.222 31 S C 2.222 176.790 174.600 -0.054 0.000 1.031 31 S CA 1.114 59.392 58.200 0.129 0.000 0.993 31 S CB -0.310 62.849 63.200 -0.068 0.000 0.859 31 S HN 0.480 nan 8.310 nan 0.000 0.453 32 A N 1.331 124.102 122.820 -0.083 0.000 1.940 32 A HA -0.201 4.119 4.320 0.000 0.000 0.219 32 A C 1.871 179.464 177.584 0.015 0.000 1.176 32 A CA 2.161 54.150 52.037 -0.079 0.000 0.631 32 A CB -1.033 17.932 19.000 -0.057 0.000 0.814 32 A HN 0.602 nan 8.150 nan 0.000 0.446 33 H N -0.143 118.902 119.070 -0.041 0.000 2.319 33 H HA -0.005 4.551 4.556 0.000 0.000 0.297 33 H C 0.880 176.210 175.328 0.003 0.000 1.097 33 H CA 1.511 57.547 56.048 -0.021 0.000 1.285 33 H CB -0.353 29.389 29.762 -0.033 0.000 1.368 33 H HN 0.391 nan 8.280 nan 0.000 0.495 37 S N 1.676 117.305 115.700 -0.119 0.000 2.368 37 S HA 0.026 4.496 4.470 0.000 0.000 0.224 37 S C 1.832 176.396 174.600 -0.060 0.000 1.029 37 S CA 1.047 59.170 58.200 -0.127 0.000 0.988 37 S CB -0.034 63.032 63.200 -0.225 0.000 0.838 37 S HN 0.152 nan 8.310 nan 0.000 0.462 38 L N 0.997 122.200 121.223 -0.033 0.000 2.083 38 L HA -0.109 4.231 4.340 0.000 0.000 0.209 38 L C 2.153 179.020 176.870 -0.005 0.000 1.083 38 L CA 1.035 55.872 54.840 -0.004 0.000 0.752 38 L CB -0.522 41.553 42.059 0.028 0.000 0.899 38 L HN 0.307 nan 8.230 nan 0.000 0.433 39 L N -0.760 120.457 121.223 -0.011 0.000 2.072 39 L HA -0.143 4.197 4.340 0.000 0.000 0.205 39 L C 2.858 179.722 176.870 -0.011 0.000 1.079 39 L CA 1.065 55.900 54.840 -0.009 0.000 0.752 39 L CB -0.711 41.340 42.059 -0.013 0.000 0.906 39 L HN 0.204 nan 8.230 nan 0.000 0.436 40 A N 0.256 123.065 122.820 -0.018 0.000 1.933 40 A HA -0.187 4.133 4.320 0.000 0.000 0.218 40 A C 2.351 179.929 177.584 -0.011 0.000 1.175 40 A CA 1.432 53.460 52.037 -0.014 0.000 0.628 40 A CB -0.439 18.551 19.000 -0.018 0.000 0.814 40 A HN 0.325 nan 8.150 nan 0.000 0.444 41 R N -0.242 120.250 120.500 -0.013 0.000 2.235 41 R HA 0.047 4.387 4.340 0.000 0.000 0.213 41 R C -0.298 175.999 176.300 -0.004 0.000 1.059 41 R CA 0.808 56.903 56.100 -0.009 0.000 0.997 41 R CB 0.031 30.324 30.300 -0.011 0.000 0.884 41 R HN 0.418 nan 8.270 nan 0.000 0.462 42 N N 0.594 119.293 118.700 -0.002 0.000 2.813 42 N HA 0.132 4.872 4.740 0.000 0.000 0.282 42 N C -2.343 173.168 175.510 0.001 0.000 1.748 42 N CA -1.046 52.004 53.050 0.001 0.000 0.860 42 N CB 1.591 40.081 38.487 0.006 0.000 1.204 42 N HN -0.041 nan 8.380 nan 0.000 0.490 43 P HA -0.096 nan 4.420 nan 0.000 0.225 43 P C 1.398 178.698 177.300 -0.001 0.000 1.148 43 P CA 1.076 64.175 63.100 -0.002 0.000 0.779 43 P CB 0.228 31.927 31.700 -0.002 0.000 0.780 44 S N -1.535 114.166 115.700 0.001 0.000 2.562 44 S HA 0.015 4.485 4.470 0.000 0.000 0.221 44 S C 0.738 175.340 174.600 0.003 0.000 0.975 44 S CA -0.245 57.956 58.200 0.002 0.000 0.918 44 S CB -1.021 62.181 63.200 0.002 0.000 0.772 44 S HN 0.028 nan 8.310 nan 0.000 0.531 45 L N 3.209 124.434 121.223 0.004 0.000 2.313 45 L HA 0.439 4.779 4.340 0.000 0.000 0.282 45 L C -0.482 176.389 176.870 0.002 0.000 1.092 45 L CA 0.382 55.226 54.840 0.006 0.000 0.831 45 L CB 0.723 42.788 42.059 0.010 0.000 1.159 45 L HN 0.006 nan 8.230 nan 0.000 0.442 46 T N 5.374 119.929 114.554 0.001 0.000 2.806 46 T HA 0.383 4.733 4.350 0.000 0.000 0.290 46 T C 1.325 176.022 174.700 -0.004 0.000 0.966 46 T CA 0.190 62.288 62.100 -0.004 0.000 1.060 46 T CB 1.560 70.425 68.868 -0.004 0.000 0.927 46 T HN 0.811 nan 8.240 nan 0.000 0.485 47 A N 3.185 125.999 122.820 -0.011 0.000 1.972 47 A HA 0.053 4.373 4.320 0.000 0.000 0.219 47 A C 2.408 179.984 177.584 -0.014 0.000 1.169 47 A CA 1.590 53.620 52.037 -0.013 0.000 0.635 47 A CB -0.787 18.199 19.000 -0.022 0.000 0.810 47 A HN 0.905 nan 8.150 nan 0.000 0.446 48 A N -0.305 122.504 122.820 -0.019 0.000 2.172 48 A HA 0.007 4.327 4.320 0.000 0.000 0.216 48 A C 2.122 179.704 177.584 -0.004 0.000 1.154 48 A CA 1.941 53.967 52.037 -0.018 0.000 0.701 48 A CB -1.028 17.957 19.000 -0.025 0.000 0.789 48 A HN 0.767 nan 8.150 nan 0.000 0.465 49 T N -2.305 112.250 114.554 0.002 0.000 3.129 49 T HA 0.353 4.703 4.350 0.000 0.000 0.251 49 T C 0.480 175.190 174.700 0.018 0.000 1.117 49 T CA -0.280 61.825 62.100 0.010 0.000 1.034 49 T CB -0.589 68.286 68.868 0.010 0.000 0.968 49 T HN 0.231 nan 8.240 nan 0.000 0.526 50 L N 2.191 123.425 121.223 0.018 0.000 2.499 50 L HA 0.184 4.524 4.340 0.000 0.000 0.273 50 L C 0.988 177.878 176.870 0.033 0.000 1.195 50 L CA -0.169 54.689 54.840 0.030 0.000 0.882 50 L CB 0.505 42.580 42.059 0.027 0.000 1.133 50 L HN 0.165 nan 8.230 nan 0.000 0.483 51 D N 0.813 121.243 120.400 0.049 0.000 2.366 51 D HA 0.076 4.716 4.640 0.000 0.000 0.205 51 D C 0.069 176.401 176.300 0.054 0.000 1.022 51 D CA 0.735 54.765 54.000 0.050 0.000 0.868 51 D CB 0.659 41.494 40.800 0.059 0.000 0.953 51 D HN 0.492 nan 8.370 nan 0.000 0.514 52 D N -0.807 119.637 120.400 0.072 0.000 2.742 52 D HA 0.296 4.936 4.640 0.000 0.000 0.262 52 D C -1.561 174.796 176.300 0.095 0.000 1.240 52 D CA -0.481 53.549 54.000 0.051 0.000 0.752 52 D CB 1.581 42.421 40.800 0.067 0.000 1.290 52 D HN -0.216 nan 8.370 nan 0.000 0.420 53 I N 2.271 122.860 120.570 0.032 0.000 2.468 53 I HA 0.285 4.455 4.170 0.000 0.000 0.285 53 I C -1.064 175.119 176.117 0.110 0.000 1.039 53 I CA -0.654 60.718 61.300 0.120 0.000 1.074 53 I CB 1.519 39.539 38.000 0.034 0.000 1.228 53 I HN 0.211 nan 8.210 nan 0.000 0.436 54 Y N 5.343 125.756 120.300 0.188 0.000 2.331 54 Y HA 0.348 4.898 4.550 -0.000 0.000 0.338 54 Y C -0.474 175.609 175.900 0.305 0.000 0.976 54 Y CA -0.327 57.885 58.100 0.188 0.000 1.137 54 Y CB 1.825 40.352 38.460 0.112 0.000 1.172 54 Y HN 0.510 nan 8.280 nan 0.000 0.478 55 W N 3.825 125.199 121.300 0.124 0.000 2.683 55 W HA 0.526 5.186 4.660 -0.000 0.000 0.329 55 W C -0.465 176.094 176.519 0.066 0.000 1.037 55 W CA -1.173 56.218 57.345 0.076 0.000 1.232 55 W CB 2.062 31.544 29.460 0.037 0.000 1.390 55 W HN 0.714 nan 8.180 nan 0.000 0.465 56 G N 2.417 111.127 108.800 -0.150 0.000 2.395 56 G HA2 0.476 4.436 3.960 0.000 0.000 0.283 56 G HA3 0.476 4.436 3.960 0.000 0.000 0.283 56 G C -1.273 173.602 174.900 -0.041 0.000 1.178 56 G CA -0.017 45.037 45.100 -0.077 0.000 0.837 56 G HN 0.565 nan 8.290 nan 0.000 0.518 57 C N 2.383 121.708 119.300 0.042 0.000 3.199 57 C HA 0.406 4.866 4.460 0.000 0.000 0.392 57 C C 0.896 175.920 174.990 0.057 0.000 1.050 57 C CA -0.495 58.562 59.018 0.066 0.000 1.222 57 C CB 0.896 28.728 27.740 0.154 0.000 1.595 57 C HN 0.565 nan 8.230 nan 0.000 0.560 58 V N 2.894 122.832 119.914 0.039 0.000 2.521 58 V HA 0.126 4.246 4.120 0.000 0.000 0.239 58 V C 1.181 177.311 176.094 0.060 0.000 1.053 58 V CA 1.126 63.450 62.300 0.039 0.000 1.073 58 V CB -0.369 31.460 31.823 0.009 0.000 0.746 58 V HN 0.801 nan 8.190 nan 0.000 0.476 59 Q N 1.825 121.665 119.800 0.067 0.000 2.844 59 Q HA 0.197 4.537 4.340 0.000 0.000 0.235 59 Q C -0.312 175.751 176.000 0.106 0.000 1.336 59 Q CA 0.224 56.082 55.803 0.091 0.000 1.026 59 Q CB 0.299 29.097 28.738 0.099 0.000 1.513 59 Q HN 0.636 nan 8.270 nan 0.000 0.577 60 Q N 1.014 120.876 119.800 0.102 0.000 3.027 60 Q HA 0.161 4.501 4.340 0.000 0.000 0.260 60 Q C -0.032 176.038 176.000 0.116 0.000 1.379 60 Q CA 0.054 55.922 55.803 0.108 0.000 1.038 60 Q CB 0.612 29.409 28.738 0.100 0.000 1.578 60 Q HN 0.250 nan 8.270 nan 0.000 0.571 61 T N -0.806 113.821 114.554 0.122 0.000 2.787 61 T HA 0.528 4.878 4.350 0.000 0.000 0.297 61 T C -0.018 174.739 174.700 0.094 0.000 1.221 61 T CA -0.451 61.723 62.100 0.123 0.000 1.006 61 T CB 0.633 69.597 68.868 0.160 0.000 1.328 61 T HN 0.513 nan 8.240 nan 0.000 0.509 62 L N 0.231 121.496 121.223 0.069 0.000 6.519 62 L HA -0.282 4.058 4.340 0.000 0.000 0.053 62 L C 2.180 179.061 176.870 0.018 0.000 1.992 62 L CA 1.637 56.486 54.840 0.016 0.000 1.661 62 L CB -0.979 41.058 42.059 -0.036 0.000 2.744 62 L HN 0.987 nan 8.230 nan 0.000 1.041 63 E N 0.205 120.402 120.200 -0.004 0.000 2.401 63 E HA -0.198 4.152 4.350 0.000 0.000 0.199 63 E C 1.364 177.998 176.600 0.056 0.000 1.023 63 E CA 1.706 58.113 56.400 0.012 0.000 0.859 63 E CB -0.163 29.528 29.700 -0.014 0.000 0.780 63 E HN 0.668 nan 8.360 nan 0.000 0.523 64 Q N 0.806 120.651 119.800 0.076 0.000 2.247 64 Q HA 0.206 4.546 4.340 0.000 0.000 0.204 64 Q C 0.541 176.609 176.000 0.114 0.000 0.872 64 Q CA 0.021 55.886 55.803 0.104 0.000 0.951 64 Q CB 1.299 30.106 28.738 0.115 0.000 1.099 64 Q HN 0.278 nan 8.270 nan 0.000 0.501 65 G N -0.463 108.408 108.800 0.118 0.000 2.522 65 G HA2 0.282 4.242 3.960 0.000 0.000 0.304 65 G HA3 0.282 4.242 3.960 0.000 0.000 0.304 65 G C -0.292 174.752 174.900 0.240 0.000 1.210 65 G CA -0.464 44.730 45.100 0.156 0.000 0.960 65 G HN 0.295 nan 8.290 nan 0.000 0.497 66 F N -0.383 119.582 119.950 0.025 0.000 3.071 66 F HA -0.234 4.293 4.527 -0.000 0.000 0.295 66 F C 0.766 176.570 175.800 0.008 0.000 0.919 66 F CA 0.960 58.968 58.000 0.014 0.000 1.050 66 F CB -1.367 37.637 39.000 0.006 0.000 1.040 66 F HN 0.838 nan 8.300 nan 0.000 0.692 67 N N 0.597 119.287 118.700 -0.017 0.000 2.688 67 N HA -0.229 4.511 4.740 0.000 0.000 0.261 67 N C 0.907 176.408 175.510 -0.015 0.000 1.116 67 N CA 0.893 53.908 53.050 -0.059 0.000 0.689 67 N CB -1.451 36.927 38.487 -0.182 0.000 0.882 67 N HN 0.754 nan 8.380 nan 0.000 0.554 68 I N 0.784 121.378 120.570 0.040 0.000 2.315 68 I HA -0.260 3.910 4.170 0.000 0.000 0.251 68 I C 2.018 178.080 176.117 -0.091 0.000 1.125 68 I CA 1.959 63.270 61.300 0.020 0.000 1.392 68 I CB -0.180 37.873 38.000 0.089 0.000 1.065 68 I HN 0.589 nan 8.210 nan 0.000 0.424 69 A N 0.985 123.766 122.820 -0.066 0.000 1.884 69 A HA -0.338 3.982 4.320 0.000 0.000 0.219 69 A C 2.336 179.794 177.584 -0.211 0.000 1.197 69 A CA 2.365 54.295 52.037 -0.178 0.000 0.637 69 A CB -0.735 18.265 19.000 -0.000 0.000 0.827 69 A HN 0.509 nan 8.150 nan 0.000 0.450 70 R N 0.304 120.726 120.500 -0.130 0.000 2.075 70 R HA -0.064 4.276 4.340 0.000 0.000 0.232 70 R C 1.751 177.994 176.300 -0.095 0.000 1.126 70 R CA 1.951 57.985 56.100 -0.110 0.000 0.963 70 R CB -0.608 29.633 30.300 -0.098 0.000 0.858 70 R HN 0.585 nan 8.270 nan 0.000 0.435 71 N N 0.558 119.214 118.700 -0.074 0.000 2.142 71 N HA -0.106 4.634 4.740 0.000 0.000 0.186 71 N C 1.558 177.015 175.510 -0.088 0.000 1.023 71 N CA 1.669 54.694 53.050 -0.042 0.000 0.852 71 N CB -0.551 37.941 38.487 0.008 0.000 0.998 71 N HN 0.349 nan 8.380 nan 0.000 0.424 72 A N 1.036 123.756 122.820 -0.166 0.000 1.902 72 A HA 0.039 4.359 4.320 0.000 0.000 0.217 72 A C 2.363 179.818 177.584 -0.214 0.000 1.181 72 A CA 1.901 53.803 52.037 -0.225 0.000 0.623 72 A CB -0.796 17.953 19.000 -0.418 0.000 0.818 72 A HN 0.319 nan 8.150 nan 0.000 0.443 73 A N -0.308 122.377 122.820 -0.224 0.000 1.933 73 A HA -0.008 4.312 4.320 0.000 0.000 0.218 73 A C 2.159 179.685 177.584 -0.096 0.000 1.175 73 A CA 1.436 53.372 52.037 -0.168 0.000 0.628 73 A CB -0.557 18.354 19.000 -0.148 0.000 0.814 73 A HN 0.471 nan 8.150 nan 0.000 0.444 74 L N -0.753 120.428 121.223 -0.070 0.000 2.056 74 L HA -0.149 4.191 4.340 0.000 0.000 0.207 74 L C 2.526 179.376 176.870 -0.033 0.000 1.078 74 L CA 0.938 55.759 54.840 -0.031 0.000 0.749 74 L CB -0.506 41.548 42.059 -0.009 0.000 0.901 74 L HN 0.359 nan 8.230 nan 0.000 0.433 75 L N -0.261 120.936 121.223 -0.044 0.000 2.083 75 L HA -0.179 4.161 4.340 0.000 0.000 0.209 75 L C 2.622 179.471 176.870 -0.034 0.000 1.083 75 L CA 1.048 55.867 54.840 -0.034 0.000 0.752 75 L CB -0.574 41.463 42.059 -0.037 0.000 0.899 75 L HN 0.246 nan 8.230 nan 0.000 0.433 76 A N -0.947 121.840 122.820 -0.055 0.000 2.239 76 A HA -0.110 4.210 4.320 0.000 0.000 0.209 76 A C 1.014 178.575 177.584 -0.038 0.000 1.171 76 A CA 0.454 52.462 52.037 -0.048 0.000 0.768 76 A CB -0.325 18.628 19.000 -0.079 0.000 0.790 76 A HN 0.555 nan 8.150 nan 0.000 0.478 77 E N -1.427 118.751 120.200 -0.037 0.000 2.791 77 E HA -0.197 4.153 4.350 0.000 0.000 0.271 77 E C -0.521 176.052 176.600 -0.046 0.000 1.044 77 E CA 0.459 56.837 56.400 -0.035 0.000 0.814 77 E CB -1.806 27.878 29.700 -0.027 0.000 1.400 77 E HN 0.747 nan 8.360 nan 0.000 0.423 78 I N 1.208 121.748 120.570 -0.051 0.000 2.710 78 I HA 0.042 4.212 4.170 0.000 0.000 0.286 78 I C -1.682 174.399 176.117 -0.060 0.000 1.181 78 I CA -1.523 59.746 61.300 -0.052 0.000 1.430 78 I CB 0.100 38.068 38.000 -0.054 0.000 1.367 78 I HN -0.189 nan 8.210 nan 0.000 0.577 79 P HA -0.066 nan 4.420 nan 0.000 0.265 79 P C 0.492 177.740 177.300 -0.087 0.000 1.187 79 P CA 0.155 63.170 63.100 -0.142 0.000 0.766 79 P CB 0.255 31.880 31.700 -0.125 0.000 0.820 80 H N 0.516 119.573 119.070 -0.021 0.000 2.518 80 H HA -0.078 4.478 4.556 0.000 0.000 0.289 80 H C 1.246 176.559 175.328 -0.024 0.000 1.051 80 H CA 1.149 57.183 56.048 -0.024 0.000 1.280 80 H CB -0.347 29.403 29.762 -0.019 0.000 1.380 80 H HN 0.393 nan 8.280 nan 0.000 0.566 81 S N 0.998 116.806 115.700 0.181 0.000 2.474 81 S HA 0.001 4.471 4.470 0.000 0.000 0.235 81 S C 0.958 175.588 174.600 0.051 0.000 0.997 81 S CA 0.130 58.405 58.200 0.125 0.000 0.949 81 S CB -0.481 62.765 63.200 0.076 0.000 0.766 81 S HN 0.160 nan 8.310 nan 0.000 0.517 82 V N 5.005 124.936 119.914 0.028 0.000 2.432 82 V HA 0.360 4.480 4.120 0.000 0.000 0.271 82 V C -1.820 174.270 176.094 -0.007 0.000 1.046 82 V CA -1.890 60.414 62.300 0.006 0.000 0.945 82 V CB 0.730 32.550 31.823 -0.005 0.000 0.992 82 V HN 0.342 nan 8.190 nan 0.000 0.471 83 P HA 0.649 nan 4.420 nan 0.000 0.278 83 P C -0.948 176.306 177.300 -0.078 0.000 1.266 83 P CA -0.540 62.531 63.100 -0.049 0.000 0.807 83 P CB 1.521 33.188 31.700 -0.055 0.000 1.094 84 A N -0.000 122.755 122.820 -0.109 0.000 2.547 84 A HA 0.616 4.936 4.320 0.000 0.000 0.297 84 A C -1.563 175.928 177.584 -0.155 0.000 1.056 84 A CA -0.642 51.319 52.037 -0.128 0.000 0.688 84 A CB 1.662 20.599 19.000 -0.105 0.000 1.282 84 A HN 0.408 nan 8.150 nan 0.000 0.400 85 V N 1.216 121.020 119.914 -0.183 0.000 2.841 85 V HA 0.829 4.949 4.120 0.000 0.000 0.310 85 V C -0.704 175.375 176.094 -0.025 0.000 1.090 85 V CA -0.130 62.074 62.300 -0.159 0.000 0.930 85 V CB 2.439 34.083 31.823 -0.299 0.000 1.014 85 V HN 1.066 nan 8.190 nan 0.000 0.425 86 T N 5.298 119.867 114.554 0.025 0.000 2.794 86 T HA 0.677 5.027 4.350 0.000 0.000 0.280 86 T C -0.631 174.130 174.700 0.101 0.000 0.987 86 T CA -0.323 61.845 62.100 0.112 0.000 0.993 86 T CB 1.485 70.417 68.868 0.106 0.000 0.939 86 T HN 0.593 nan 8.240 nan 0.000 0.449 87 V N 3.618 123.609 119.914 0.129 0.000 2.628 87 V HA 0.608 4.728 4.120 0.000 0.000 0.306 87 V C -0.260 175.879 176.094 0.074 0.000 1.045 87 V CA -0.917 61.450 62.300 0.111 0.000 0.905 87 V CB 1.892 33.800 31.823 0.142 0.000 0.997 87 V HN 0.838 nan 8.190 nan 0.000 0.436 88 N N 3.400 122.137 118.700 0.062 0.000 2.577 88 N HA 0.327 5.067 4.740 0.000 0.000 0.275 88 N C -0.570 174.965 175.510 0.042 0.000 1.091 88 N CA -0.428 52.651 53.050 0.049 0.000 0.843 88 N CB 1.158 39.678 38.487 0.055 0.000 1.295 88 N HN 0.647 nan 8.380 nan 0.000 0.530 89 R N 5.251 125.769 120.500 0.030 0.000 3.026 89 R HA 0.297 4.637 4.340 0.000 0.000 0.317 89 R C 0.482 176.800 176.300 0.031 0.000 1.278 89 R CA -0.248 55.870 56.100 0.029 0.000 1.407 89 R CB -0.305 30.006 30.300 0.017 0.000 1.368 89 R HN 0.691 nan 8.270 nan 0.000 0.612 90 L N -1.272 119.971 121.223 0.034 0.000 5.840 90 L HA -0.552 3.788 4.340 0.000 0.000 0.053 90 L C 1.612 178.499 176.870 0.028 0.000 2.327 90 L CA 1.611 56.469 54.840 0.030 0.000 1.715 90 L CB -1.495 40.591 42.059 0.045 0.000 2.706 90 L HN 0.431 nan 8.230 nan 0.000 0.957 91 C N 0.073 119.414 119.300 0.067 0.000 2.403 91 C HA -0.101 4.359 4.460 0.000 0.000 0.282 91 C C 2.195 177.253 174.990 0.113 0.000 1.297 91 C CA 0.884 59.997 59.018 0.159 0.000 1.785 91 C CB -1.807 26.105 27.740 0.286 0.000 1.963 91 C HN 0.848 nan 8.230 nan 0.000 0.507 92 G N -0.231 108.598 108.800 0.049 0.000 3.141 92 G HA2 0.111 4.071 3.960 0.000 0.000 0.218 92 G HA3 0.111 4.071 3.960 0.000 0.000 0.218 92 G C 1.430 176.305 174.900 -0.042 0.000 1.170 92 G CA 0.498 45.597 45.100 -0.002 0.000 0.769 92 G HN 0.504 nan 8.290 nan 0.000 0.546 93 S N 0.916 116.601 115.700 -0.025 0.000 2.368 93 S HA -0.135 4.335 4.470 0.000 0.000 0.226 93 S C 2.089 176.645 174.600 -0.073 0.000 1.044 93 S CA 1.282 59.461 58.200 -0.036 0.000 1.062 93 S CB -0.240 62.947 63.200 -0.022 0.000 0.931 93 S HN 0.656 nan 8.310 nan 0.000 0.440 97 A N 1.233 124.001 122.820 -0.087 0.000 1.892 97 A HA -0.137 4.183 4.320 0.000 0.000 0.218 97 A C 1.866 179.364 177.584 -0.144 0.000 1.188 97 A CA 1.849 53.868 52.037 -0.029 0.000 0.631 97 A CB -0.858 18.169 19.000 0.046 0.000 0.822 97 A HN 0.452 nan 8.150 nan 0.000 0.447 98 L N -0.413 120.751 121.223 -0.098 0.000 2.012 98 L HA -0.228 4.112 4.340 0.000 0.000 0.210 98 L C 2.349 179.221 176.870 0.003 0.000 1.073 98 L CA 2.607 57.429 54.840 -0.030 0.000 0.748 98 L CB -0.879 41.209 42.059 0.049 0.000 0.891 98 L HN 0.605 nan 8.230 nan 0.000 0.431 99 H N -1.240 117.748 119.070 -0.137 0.000 2.321 99 H HA -0.146 4.410 4.556 0.000 0.000 0.300 99 H C 1.654 176.859 175.328 -0.204 0.000 1.087 99 H CA 1.008 56.969 56.048 -0.144 0.000 1.319 99 H CB 0.083 29.783 29.762 -0.105 0.000 1.379 99 H HN 0.433 nan 8.280 nan 0.000 0.501 100 D N 0.518 120.817 120.400 -0.169 0.000 2.144 100 D HA -0.071 4.569 4.640 0.000 0.000 0.200 100 D C 2.296 178.237 176.300 -0.598 0.000 0.978 100 D CA 0.937 54.728 54.000 -0.348 0.000 0.833 100 D CB -0.245 40.353 40.800 -0.337 0.000 0.961 100 D HN 0.359 nan 8.370 nan 0.000 0.470 101 A N 1.266 123.598 122.820 -0.813 0.000 1.898 101 A HA -0.028 4.292 4.320 0.000 0.000 0.216 101 A C 2.346 179.827 177.584 -0.170 0.000 1.181 101 A CA 2.057 53.791 52.037 -0.506 0.000 0.620 101 A CB -0.688 18.154 19.000 -0.265 0.000 0.819 101 A HN 0.221 nan 8.150 nan 0.000 0.442 102 A N -0.096 122.647 122.820 -0.129 0.000 1.883 102 A HA -0.109 4.211 4.320 0.000 0.000 0.217 102 A C 1.760 179.307 177.584 -0.062 0.000 1.186 102 A CA 1.159 53.157 52.037 -0.065 0.000 0.624 102 A CB -0.348 18.614 19.000 -0.063 0.000 0.822 102 A HN 0.578 nan 8.150 nan 0.000 0.444 108 G N 1.503 110.311 108.800 0.014 0.000 2.157 108 G HA2 -0.234 3.727 3.960 0.000 0.000 0.248 108 G HA3 -0.234 3.727 3.960 0.000 0.000 0.248 108 G C 0.408 175.322 174.900 0.023 0.000 0.979 108 G CA 0.440 45.550 45.100 0.017 0.000 0.650 108 G HN 0.520 nan 8.290 nan 0.000 0.529 109 D N 0.431 120.849 120.400 0.030 0.000 2.317 109 D HA 0.413 5.053 4.640 0.000 0.000 0.211 109 D C 1.417 177.745 176.300 0.047 0.000 0.966 109 D CA 1.556 55.579 54.000 0.038 0.000 0.876 109 D CB 0.303 41.132 40.800 0.048 0.000 0.927 109 D HN 1.008 nan 8.370 nan 0.000 0.519 110 A N -0.326 122.523 122.820 0.048 0.000 2.566 110 A HA 0.498 4.818 4.320 0.000 0.000 0.292 110 A C 0.187 177.796 177.584 0.041 0.000 1.112 110 A CA -0.501 51.569 52.037 0.053 0.000 0.707 110 A CB 1.742 20.791 19.000 0.081 0.000 1.302 110 A HN -0.224 nan 8.150 nan 0.000 0.409 111 Q N -0.709 119.115 119.800 0.040 0.000 2.369 111 Q HA 0.269 4.609 4.340 0.000 0.000 0.254 111 Q C -0.213 175.810 176.000 0.038 0.000 0.858 111 Q CA 0.803 56.625 55.803 0.033 0.000 0.961 111 Q CB 1.464 30.218 28.738 0.026 0.000 1.119 111 Q HN 0.860 nan 8.270 nan 0.000 0.538 112 V N 0.121 120.063 119.914 0.047 0.000 2.891 112 V HA 0.569 4.689 4.120 0.000 0.000 0.304 112 V C -1.801 174.338 176.094 0.074 0.000 1.171 112 V CA -0.576 61.756 62.300 0.053 0.000 0.943 112 V CB 1.980 33.828 31.823 0.042 0.000 1.037 112 V HN 0.203 nan 8.190 nan 0.000 0.427 113 C N 5.787 125.141 119.300 0.090 0.000 2.898 113 C HA 0.648 5.108 4.460 0.000 0.000 0.304 113 C C -0.397 174.674 174.990 0.134 0.000 1.237 113 C CA -0.971 58.126 59.018 0.131 0.000 1.529 113 C CB 1.804 29.651 27.740 0.178 0.000 2.021 113 C HN 0.917 nan 8.230 nan 0.000 0.474 114 L N 2.012 123.332 121.223 0.162 0.000 2.334 114 L HA 0.761 5.101 4.340 0.000 0.000 0.277 114 L C -0.464 176.575 176.870 0.282 0.000 1.075 114 L CA -0.304 54.657 54.840 0.201 0.000 0.804 114 L CB 0.942 43.119 42.059 0.197 0.000 1.174 114 L HN 0.357 nan 8.230 nan 0.000 0.438 115 V N 1.342 121.408 119.914 0.254 0.000 2.789 115 V HA 0.947 5.067 4.120 0.000 0.000 0.311 115 V C 0.234 176.359 176.094 0.051 0.000 1.073 115 V CA -0.207 62.210 62.300 0.195 0.000 0.921 115 V CB 1.816 33.692 31.823 0.088 0.000 1.009 115 V HN 1.027 nan 8.190 nan 0.000 0.426 116 G N 1.853 110.484 108.800 -0.282 0.000 2.348 116 G HA2 0.747 4.707 3.960 0.000 0.000 0.296 116 G HA3 0.747 4.707 3.960 0.000 0.000 0.296 116 G C -0.568 173.446 174.900 -1.478 0.000 1.258 116 G CA 0.313 44.821 45.100 -0.987 0.000 0.868 116 G HN 1.403 nan 8.290 nan 0.000 0.488 117 G N -2.266 105.436 108.800 -1.831 0.000 2.451 117 G HA2 0.710 4.670 3.960 0.000 0.000 0.292 117 G HA3 0.710 4.670 3.960 0.000 0.000 0.292 117 G C -1.991 172.525 174.900 -0.640 0.000 1.427 117 G CA 0.402 44.708 45.100 -1.323 0.000 0.792 117 G HN 1.847 nan 8.290 nan 0.000 0.498 118 V N -0.751 119.038 119.914 -0.208 0.000 3.048 118 V HA 0.877 4.997 4.120 0.000 0.000 0.303 118 V C -1.898 174.212 176.094 0.026 0.000 1.214 118 V CA -0.685 61.639 62.300 0.040 0.000 0.984 118 V CB 2.322 34.336 31.823 0.317 0.000 1.054 118 V HN 1.103 nan 8.190 nan 0.000 0.430 119 E N 2.655 122.858 120.200 0.006 0.000 2.294 119 E HA 0.496 4.846 4.350 0.000 0.000 0.272 119 E C -1.426 175.182 176.600 0.013 0.000 0.896 119 E CA -0.347 56.063 56.400 0.015 0.000 0.802 119 E CB 1.555 31.230 29.700 -0.042 0.000 1.267 119 E HN 0.903 nan 8.360 nan 0.000 0.406 123 H N -0.371 118.791 119.070 0.153 0.000 2.448 123 H HA 0.324 4.880 4.556 -0.000 0.000 0.292 123 H C 0.276 175.543 175.328 -0.102 0.000 1.035 123 H CA 1.090 57.060 56.048 -0.129 0.000 1.349 123 H CB 1.002 30.501 29.762 -0.438 0.000 1.425 123 H HN 0.132 nan 8.280 nan 0.000 0.539 124 V N 2.654 122.627 119.914 0.098 0.000 2.383 124 V HA 0.204 4.324 4.120 0.000 0.000 0.264 124 V C -2.282 173.856 176.094 0.074 0.000 1.001 124 V CA -1.492 60.823 62.300 0.025 0.000 0.828 124 V CB 0.801 32.656 31.823 0.053 0.000 1.069 124 V HN 0.084 nan 8.190 nan 0.000 0.451 128 H N 2.501 121.591 119.070 0.033 0.000 2.722 128 H HA 0.528 5.085 4.556 0.000 0.000 0.328 128 H C 1.351 176.702 175.328 0.038 0.000 1.067 128 H CA 1.820 57.888 56.048 0.034 0.000 1.447 128 H CB 0.637 30.421 29.762 0.036 0.000 1.469 128 H HN 0.884 nan 8.280 nan 0.000 0.544 129 G N 3.701 112.140 108.800 -0.601 0.000 2.249 129 G HA2 -0.239 3.721 3.960 0.000 0.000 0.273 129 G HA3 -0.239 3.721 3.960 0.000 0.000 0.273 129 G C -0.169 174.650 174.900 -0.136 0.000 1.036 129 G CA 0.385 45.228 45.100 -0.428 0.000 0.824 129 G HN 0.619 nan 8.290 nan 0.000 0.504 130 V N 0.562 120.435 119.914 -0.069 0.000 2.530 130 V HA 0.537 4.657 4.120 0.000 0.000 0.282 130 V C 0.195 176.310 176.094 0.035 0.000 1.048 130 V CA 0.298 62.605 62.300 0.011 0.000 0.997 130 V CB 1.796 33.634 31.823 0.026 0.000 0.987 130 V HN 0.398 nan 8.190 nan 0.000 0.477 131 D N 4.092 124.544 120.400 0.086 0.000 2.411 131 D HA 0.167 4.807 4.640 0.000 0.000 0.239 131 D C -1.240 175.160 176.300 0.166 0.000 1.307 131 D CA -0.401 53.652 54.000 0.089 0.000 0.930 131 D CB 0.587 41.409 40.800 0.036 0.000 1.395 131 D HN 0.221 nan 8.370 nan 0.000 0.536 132 F N 3.452 123.414 119.950 0.020 0.000 2.410 132 F HA 0.278 4.805 4.527 0.000 0.000 0.348 132 F C 0.578 176.414 175.800 0.060 0.000 1.106 132 F CA -0.543 57.487 58.000 0.050 0.000 1.163 132 F CB 0.686 39.715 39.000 0.049 0.000 1.129 132 F HN 0.280 nan 8.300 nan 0.000 0.516 133 H N 7.881 126.651 119.070 -0.499 0.000 3.034 133 H HA 0.054 4.610 4.556 0.001 0.000 0.324 133 H C -1.612 173.507 175.328 -0.349 0.000 1.015 133 H CA -0.828 54.995 56.048 -0.375 0.000 1.429 133 H CB 1.270 30.791 29.762 -0.403 0.000 1.429 133 H HN 0.421 nan 8.280 nan 0.000 0.585 134 P HA -0.089 nan 4.420 nan 0.000 0.219 134 P C 1.220 178.548 177.300 0.046 0.000 1.146 134 P CA 1.355 64.410 63.100 -0.075 0.000 0.808 134 P CB -0.058 31.569 31.700 -0.121 0.000 0.779 135 G N -1.120 107.847 108.800 0.279 0.000 2.848 135 G HA2 0.130 4.090 3.960 0.000 0.000 0.208 135 G HA3 0.130 4.090 3.960 0.000 0.000 0.208 135 G C 0.539 175.430 174.900 -0.015 0.000 1.152 135 G CA 0.084 45.267 45.100 0.138 0.000 0.789 135 G HN 0.216 nan 8.290 nan 0.000 0.531 136 L N -0.478 120.685 121.223 -0.100 0.000 2.256 136 L HA 0.418 4.758 4.340 0.000 0.000 0.261 136 L C 0.631 177.599 176.870 0.165 0.000 1.022 136 L CA -0.978 53.783 54.840 -0.133 0.000 0.828 136 L CB 1.707 43.444 42.059 -0.536 0.000 1.374 136 L HN -0.057 nan 8.230 nan 0.000 0.436 149 L N 1.778 122.825 121.223 -0.295 0.000 1.989 149 L HA -0.067 4.273 4.340 0.000 0.000 0.211 149 L C 3.326 180.074 176.870 -0.203 0.000 1.071 149 L CA 2.464 57.192 54.840 -0.188 0.000 0.749 149 L CB -0.640 41.346 42.059 -0.122 0.000 0.890 149 L HN 0.493 nan 8.230 nan 0.000 0.431 150 T N -3.136 111.279 114.554 -0.232 0.000 2.942 150 T HA -0.012 4.338 4.350 0.000 0.000 0.265 150 T C 1.859 176.410 174.700 -0.248 0.000 1.062 150 T CA 0.748 62.731 62.100 -0.194 0.000 1.139 150 T CB -0.201 68.579 68.868 -0.148 0.000 0.883 150 T HN 0.283 nan 8.240 nan 0.000 0.468 151 A N 1.366 123.943 122.820 -0.405 0.000 2.015 151 A HA 0.148 4.468 4.320 0.000 0.000 0.219 151 A C 1.331 178.715 177.584 -0.334 0.000 1.163 151 A CA 0.588 52.337 52.037 -0.480 0.000 0.646 151 A CB -0.254 18.288 19.000 -0.763 0.000 0.806 151 A HN 0.698 nan 8.150 nan 0.000 0.448 155 S N 0.582 116.304 115.700 0.037 0.000 2.402 155 S HA -0.081 4.389 4.470 0.000 0.000 0.229 155 S C 1.816 176.448 174.600 0.053 0.000 1.021 155 S CA 0.913 59.139 58.200 0.044 0.000 0.974 155 S CB -0.250 62.963 63.200 0.021 0.000 0.800 155 S HN 0.342 nan 8.310 nan 0.000 0.484 156 R N 0.803 121.319 120.500 0.027 0.000 2.073 156 R HA 0.210 4.550 4.340 0.000 0.000 0.229 156 R C 2.331 178.630 176.300 -0.001 0.000 1.120 156 R CA 1.161 57.266 56.100 0.008 0.000 0.967 156 R CB -0.646 29.647 30.300 -0.013 0.000 0.862 156 R HN 0.411 nan 8.270 nan 0.000 0.436 157 L N -0.365 120.860 121.223 0.003 0.000 2.141 157 L HA -0.152 4.188 4.340 0.000 0.000 0.209 157 L C 1.318 178.083 176.870 -0.175 0.000 1.094 157 L CA 1.366 56.154 54.840 -0.087 0.000 0.763 157 L CB -0.224 41.768 42.059 -0.112 0.000 0.908 157 L HN 0.252 nan 8.230 nan 0.000 0.437 158 H N -1.056 117.996 119.070 -0.029 0.000 2.652 158 H HA 0.253 4.809 4.556 -0.000 0.000 0.274 158 H C 1.208 176.528 175.328 -0.014 0.000 1.021 158 H CA 0.280 56.317 56.048 -0.019 0.000 1.187 158 H CB 0.467 30.221 29.762 -0.014 0.000 1.505 158 H HN 0.238 nan 8.280 nan 0.000 0.530 159 G N 1.602 110.444 108.800 0.071 0.000 2.338 159 G HA2 -0.251 3.709 3.960 0.000 0.000 0.296 159 G HA3 -0.251 3.709 3.960 0.000 0.000 0.296 159 G C -0.306 174.624 174.900 0.051 0.000 1.040 159 G CA -0.010 45.116 45.100 0.044 0.000 1.004 159 G HN 0.226 nan 8.290 nan 0.000 0.509 160 I N 1.887 122.491 120.570 0.057 0.000 2.291 160 I HA 0.270 4.440 4.170 0.000 0.000 0.292 160 I C 1.297 177.436 176.117 0.036 0.000 1.064 160 I CA -0.529 60.794 61.300 0.038 0.000 1.269 160 I CB 0.214 38.225 38.000 0.020 0.000 1.418 160 I HN 0.439 nan 8.210 nan 0.000 0.485 161 S N 6.081 121.803 115.700 0.037 0.000 2.614 161 S HA 0.269 4.739 4.470 0.000 0.000 0.265 161 S C 1.281 175.908 174.600 0.045 0.000 1.303 161 S CA -0.530 57.693 58.200 0.038 0.000 1.000 161 S CB 1.643 64.863 63.200 0.034 0.000 0.935 161 S HN 0.635 nan 8.310 nan 0.000 0.551 162 R N 1.045 121.572 120.500 0.045 0.000 2.096 162 R HA -0.107 4.233 4.340 0.000 0.000 0.240 162 R C 0.315 176.648 176.300 0.055 0.000 1.139 162 R CA 1.868 57.998 56.100 0.051 0.000 0.952 162 R CB -1.140 29.185 30.300 0.042 0.000 0.854 162 R HN 0.817 nan 8.270 nan 0.000 0.436 166 D N 1.741 122.212 120.400 0.118 0.000 2.144 166 D HA -0.152 4.488 4.640 0.000 0.000 0.199 166 D C 1.688 178.053 176.300 0.108 0.000 0.984 166 D CA 1.414 55.475 54.000 0.102 0.000 0.834 166 D CB 0.093 40.933 40.800 0.066 0.000 0.955 166 D HN 0.293 nan 8.370 nan 0.000 0.465 167 Q N -0.686 119.182 119.800 0.112 0.000 2.050 167 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 167 Q C 2.107 178.185 176.000 0.130 0.000 0.980 167 Q CA 0.893 56.758 55.803 0.104 0.000 0.840 167 Q CB -0.258 28.540 28.738 0.100 0.000 0.898 167 Q HN 0.306 nan 8.270 nan 0.000 0.424 168 F N 0.997 120.973 119.950 0.042 0.000 2.186 168 F HA -0.143 4.384 4.527 0.000 0.000 0.299 168 F C 2.152 177.985 175.800 0.054 0.000 1.090 168 F CA 1.173 59.198 58.000 0.041 0.000 1.307 168 F CB -0.217 38.803 39.000 0.034 0.000 1.019 168 F HN -0.002 nan 8.300 nan 0.000 0.489 169 A N 0.330 123.256 122.820 0.175 0.000 1.902 169 A HA -0.068 4.252 4.320 0.000 0.000 0.217 169 A C 2.394 180.039 177.584 0.102 0.000 1.181 169 A CA 1.694 53.801 52.037 0.117 0.000 0.623 169 A CB -1.529 17.575 19.000 0.174 0.000 0.818 169 A HN 0.465 nan 8.150 nan 0.000 0.443 170 A N -0.307 122.560 122.820 0.078 0.000 1.933 170 A HA -0.165 4.155 4.320 0.000 0.000 0.218 170 A C 2.258 179.862 177.584 0.033 0.000 1.175 170 A CA 1.637 53.716 52.037 0.070 0.000 0.628 170 A CB -0.526 18.491 19.000 0.029 0.000 0.814 170 A HN 0.553 nan 8.150 nan 0.000 0.444 171 R N -0.289 120.174 120.500 -0.061 0.000 2.096 171 R HA -0.127 4.213 4.340 0.000 0.000 0.235 171 R C 2.360 178.560 176.300 -0.166 0.000 1.127 171 R CA 1.817 57.841 56.100 -0.127 0.000 0.968 171 R CB -0.415 29.749 30.300 -0.226 0.000 0.861 171 R HN 0.477 nan 8.270 nan 0.000 0.440 172 S N -0.169 115.376 115.700 -0.258 0.000 2.359 172 S HA -0.167 4.303 4.470 0.000 0.000 0.224 172 S C 1.846 176.369 174.600 -0.129 0.000 1.035 172 S CA 1.086 59.132 58.200 -0.256 0.000 1.018 172 S CB -0.311 62.700 63.200 -0.316 0.000 0.876 172 S HN 0.535 nan 8.310 nan 0.000 0.448 173 H N 0.621 119.675 119.070 -0.027 0.000 2.357 173 H HA 0.046 4.602 4.556 -0.000 0.000 0.301 173 H C 2.521 177.899 175.328 0.083 0.000 1.082 173 H CA 1.296 57.365 56.048 0.035 0.000 1.342 173 H CB -0.621 29.139 29.762 -0.003 0.000 1.389 173 H HN 0.542 nan 8.280 nan 0.000 0.511 174 A N 1.888 124.805 122.820 0.162 0.000 1.877 174 A HA -0.178 4.142 4.320 0.000 0.000 0.216 174 A C 2.475 180.138 177.584 0.132 0.000 1.186 174 A CA 1.199 53.320 52.037 0.140 0.000 0.620 174 A CB -0.230 18.811 19.000 0.069 0.000 0.822 174 A HN 0.218 nan 8.150 nan 0.000 0.443 175 R N -0.377 120.155 120.500 0.053 0.000 2.075 175 R HA -0.045 4.295 4.340 0.000 0.000 0.232 175 R C 2.410 178.732 176.300 0.036 0.000 1.126 175 R CA 1.397 57.504 56.100 0.013 0.000 0.963 175 R CB -1.170 29.109 30.300 -0.035 0.000 0.858 175 R HN 0.535 nan 8.270 nan 0.000 0.435 176 A N 0.771 123.659 122.820 0.113 0.000 1.898 176 A HA -0.162 4.158 4.320 0.000 0.000 0.216 176 A C 2.028 179.788 177.584 0.293 0.000 1.181 176 A CA 0.953 53.129 52.037 0.232 0.000 0.620 176 A CB -0.929 18.219 19.000 0.247 0.000 0.819 176 A HN 0.558 nan 8.150 nan 0.000 0.442 177 W N 0.619 121.973 121.300 0.091 0.000 2.381 177 W HA -0.156 4.504 4.660 0.000 0.000 0.301 177 W C 2.347 178.878 176.519 0.019 0.000 1.205 177 W CA 1.589 58.980 57.345 0.078 0.000 1.285 177 W CB -0.119 29.380 29.460 0.066 0.000 1.133 177 W HN 0.436 nan 8.180 nan 0.000 0.521 178 A N 0.874 123.726 122.820 0.053 0.000 1.908 178 A HA -0.133 4.187 4.320 0.000 0.000 0.218 178 A C 2.092 179.543 177.584 -0.220 0.000 1.181 178 A CA 2.540 54.519 52.037 -0.096 0.000 0.627 178 A CB -1.269 17.709 19.000 -0.035 0.000 0.818 178 A HN 0.306 nan 8.150 nan 0.000 0.445 179 A N -0.996 121.663 122.820 -0.268 0.000 1.902 179 A HA -0.075 4.245 4.320 0.000 0.000 0.217 179 A C 2.296 179.622 177.584 -0.431 0.000 1.181 179 A CA 2.257 53.987 52.037 -0.511 0.000 0.623 179 A CB -1.287 17.105 19.000 -1.014 0.000 0.818 179 A HN 0.435 nan 8.150 nan 0.000 0.443 180 T N 0.176 114.584 114.554 -0.243 0.000 2.720 180 T HA -0.168 4.182 4.350 0.000 0.000 0.268 180 T C 2.010 176.511 174.700 -0.333 0.000 1.037 180 T CA 1.642 63.650 62.100 -0.154 0.000 1.144 180 T CB -0.235 68.503 68.868 -0.216 0.000 0.864 180 T HN 0.527 nan 8.240 nan 0.000 0.444 181 Q N 0.840 120.353 119.800 -0.478 0.000 2.245 181 Q HA 0.006 4.346 4.340 0.000 0.000 0.201 181 Q C 2.658 178.518 176.000 -0.234 0.000 0.955 181 Q CA 1.329 56.889 55.803 -0.404 0.000 0.870 181 Q CB -0.185 28.289 28.738 -0.440 0.000 0.945 181 Q HN 0.674 nan 8.270 nan 0.000 0.461 182 S N -1.186 114.386 115.700 -0.213 0.000 2.528 182 S HA 0.167 4.637 4.470 0.000 0.000 0.219 182 S C 1.436 175.958 174.600 -0.130 0.000 0.985 182 S CA 0.647 58.754 58.200 -0.154 0.000 0.914 182 S CB 0.422 63.530 63.200 -0.152 0.000 0.776 182 S HN 0.456 nan 8.310 nan 0.000 0.526 183 G N 0.631 109.352 108.800 -0.133 0.000 2.157 183 G HA2 -0.197 3.763 3.960 0.000 0.000 0.248 183 G HA3 -0.197 3.763 3.960 0.000 0.000 0.248 183 G C 0.906 175.757 174.900 -0.081 0.000 0.979 183 G CA 0.076 45.128 45.100 -0.079 0.000 0.650 183 G HN 1.175 nan 8.290 nan 0.000 0.529 184 A N -0.622 122.093 122.820 -0.175 0.000 2.067 184 A HA 0.427 4.747 4.320 0.000 0.000 0.219 184 A C 1.696 179.193 177.584 -0.143 0.000 1.158 184 A CA 1.909 53.815 52.037 -0.218 0.000 0.661 184 A CB -0.343 18.435 19.000 -0.369 0.000 0.801 184 A HN 0.641 nan 8.150 nan 0.000 0.452 185 F N -0.277 119.655 119.950 -0.030 0.000 2.727 185 F HA 0.193 4.720 4.527 0.000 0.000 0.302 185 F C 1.857 177.654 175.800 -0.004 0.000 1.097 185 F CA -0.183 57.809 58.000 -0.013 0.000 1.330 185 F CB 0.164 39.165 39.000 0.001 0.000 1.084 185 F HN 0.056 nan 8.300 nan 0.000 0.578 186 K N -0.211 120.280 120.400 0.153 0.000 2.152 186 K HA -0.100 4.220 4.320 0.000 0.000 0.206 186 K C 1.767 178.412 176.600 0.074 0.000 1.048 186 K CA 1.520 57.864 56.287 0.095 0.000 0.933 186 K CB -0.720 31.806 32.500 0.045 0.000 0.721 186 K HN 0.190 nan 8.250 nan 0.000 0.447 187 T N 1.369 115.963 114.554 0.066 0.000 2.985 187 T HA -0.095 4.255 4.350 0.000 0.000 0.266 187 T C 1.760 176.486 174.700 0.044 0.000 1.076 187 T CA 1.317 63.442 62.100 0.042 0.000 1.135 187 T CB 0.071 68.953 68.868 0.025 0.000 0.890 187 T HN 0.521 nan 8.240 nan 0.000 0.480 188 E N 0.432 120.674 120.200 0.070 0.000 2.307 188 E HA 0.113 4.463 4.350 0.000 0.000 0.195 188 E C 0.506 177.121 176.600 0.025 0.000 0.975 188 E CA 0.053 56.479 56.400 0.044 0.000 0.878 188 E CB -0.008 29.726 29.700 0.056 0.000 0.845 188 E HN 0.375 nan 8.360 nan 0.000 0.488 189 I N 2.963 123.559 120.570 0.044 0.000 2.396 189 I HA 0.081 4.251 4.170 0.000 0.000 0.289 189 I C -0.077 176.071 176.117 0.053 0.000 1.056 189 I CA -0.594 60.724 61.300 0.031 0.000 1.365 189 I CB 0.880 38.904 38.000 0.040 0.000 1.407 189 I HN 0.122 nan 8.210 nan 0.000 0.509 190 I N 9.087 129.689 120.570 0.053 0.000 2.325 190 I HA 0.287 4.457 4.170 0.000 0.000 0.291 190 I C -2.117 174.096 176.117 0.161 0.000 1.019 190 I CA -2.805 58.538 61.300 0.072 0.000 1.302 190 I CB 0.415 38.412 38.000 -0.005 0.000 1.401 190 I HN 0.167 nan 8.210 nan 0.000 0.485 191 P HA 0.087 nan 4.420 nan 0.000 0.265 191 P C -0.575 176.891 177.300 0.276 0.000 1.193 191 P CA 0.419 63.635 63.100 0.193 0.000 0.765 191 P CB 0.474 32.258 31.700 0.141 0.000 0.823 192 T N 1.911 116.609 114.554 0.240 0.000 2.921 192 T HA 0.499 4.849 4.350 0.000 0.000 0.297 192 T C 0.141 174.956 174.700 0.190 0.000 1.013 192 T CA -0.608 61.559 62.100 0.112 0.000 0.990 192 T CB 1.557 70.498 68.868 0.121 0.000 1.023 192 T HN 0.392 nan 8.240 nan 0.000 0.447 193 G N 1.216 110.020 108.800 0.007 0.000 2.365 193 G HA2 0.518 4.478 3.960 0.000 0.000 0.249 193 G HA3 0.518 4.478 3.960 0.000 0.000 0.249 193 G C 0.295 175.340 174.900 0.241 0.000 1.288 193 G CA 0.057 45.206 45.100 0.082 0.000 0.887 193 G HN 0.946 nan 8.290 nan 0.000 0.524 194 G N 0.783 109.748 108.800 0.275 0.000 3.058 194 G HA2 0.626 4.586 3.960 0.000 0.000 0.282 194 G HA3 0.626 4.586 3.960 0.000 0.000 0.282 194 G C -1.655 173.228 174.900 -0.029 0.000 1.248 194 G CA -0.819 44.422 45.100 0.236 0.000 0.822 194 G HN 0.709 nan 8.290 nan 0.000 0.579 195 H N -0.037 119.206 119.070 0.289 0.000 2.679 195 H HA 0.445 5.001 4.556 0.000 0.000 0.360 195 H C -0.626 174.870 175.328 0.281 0.000 1.105 195 H CA -0.590 55.594 56.048 0.227 0.000 1.196 195 H CB 2.011 31.849 29.762 0.127 0.000 1.636 195 H HN 0.666 nan 8.280 nan 0.000 0.531 196 D N 1.284 121.866 120.400 0.304 0.000 2.414 196 D HA 0.148 4.788 4.640 0.000 0.000 0.259 196 D C 1.321 177.732 176.300 0.185 0.000 1.269 196 D CA -0.199 53.947 54.000 0.244 0.000 1.028 196 D CB 0.368 41.224 40.800 0.094 0.000 1.093 196 D HN 0.507 nan 8.370 nan 0.000 0.545 197 A N -0.418 122.484 122.820 0.136 0.000 2.024 197 A HA -0.166 4.154 4.320 0.000 0.000 0.220 197 A C 1.424 179.052 177.584 0.073 0.000 1.164 197 A CA 1.593 53.685 52.037 0.092 0.000 0.643 197 A CB -0.556 18.488 19.000 0.073 0.000 0.806 197 A HN 0.537 nan 8.150 nan 0.000 0.451 198 D N -1.625 118.820 120.400 0.074 0.000 2.339 198 D HA 0.292 4.932 4.640 0.000 0.000 0.217 198 D C 1.329 177.671 176.300 0.069 0.000 1.050 198 D CA 1.029 55.064 54.000 0.058 0.000 0.856 198 D CB 0.164 40.993 40.800 0.048 0.000 0.922 198 D HN 0.573 nan 8.370 nan 0.000 0.518 199 G N 0.187 109.049 108.800 0.104 0.000 2.157 199 G HA2 -0.271 3.689 3.960 0.000 0.000 0.248 199 G HA3 -0.271 3.689 3.960 0.000 0.000 0.248 199 G C 0.362 175.394 174.900 0.219 0.000 0.979 199 G CA 0.133 45.305 45.100 0.121 0.000 0.650 199 G HN 0.279 nan 8.290 nan 0.000 0.529 200 V N 2.076 122.095 119.914 0.175 0.000 2.530 200 V HA 0.422 4.542 4.120 0.000 0.000 0.282 200 V C 1.469 177.636 176.094 0.122 0.000 1.048 200 V CA -0.574 61.809 62.300 0.138 0.000 0.997 200 V CB 1.424 33.287 31.823 0.066 0.000 0.987 200 V HN 0.364 nan 8.190 nan 0.000 0.477 201 L N 5.202 126.462 121.223 0.062 0.000 2.559 201 L HA 0.159 4.499 4.340 0.000 0.000 0.282 201 L C 0.286 177.105 176.870 -0.086 0.000 1.232 201 L CA 0.732 55.504 54.840 -0.113 0.000 0.885 201 L CB -0.010 42.004 42.059 -0.075 0.000 1.131 201 L HN 0.677 nan 8.230 nan 0.000 0.498 202 K N 2.613 122.946 120.400 -0.112 0.000 2.550 202 K HA 0.260 4.580 4.320 0.000 0.000 0.252 202 K C -1.350 175.180 176.600 -0.117 0.000 0.943 202 K CA -0.841 55.349 56.287 -0.161 0.000 0.806 202 K CB 1.523 33.832 32.500 -0.318 0.000 1.289 202 K HN 0.351 nan 8.250 nan 0.000 0.435 203 Q N 3.553 123.283 119.800 -0.117 0.000 2.307 203 Q HA 0.218 4.558 4.340 0.000 0.000 0.259 203 Q C -0.916 175.039 176.000 -0.074 0.000 0.998 203 Q CA 0.117 55.913 55.803 -0.012 0.000 0.923 203 Q CB 0.406 29.149 28.738 0.008 0.000 1.196 203 Q HN 0.424 nan 8.270 nan 0.000 0.416 204 F N 2.774 122.729 119.950 0.008 0.000 2.404 204 F HA 0.155 4.682 4.527 0.000 0.000 0.345 204 F C 1.246 177.052 175.800 0.009 0.000 1.110 204 F CA -0.411 57.551 58.000 -0.063 0.000 1.130 204 F CB 0.900 39.757 39.000 -0.239 0.000 1.129 204 F HN 0.482 nan 8.300 nan 0.000 0.500 205 N N 2.443 121.272 118.700 0.215 0.000 2.299 205 N HA 0.082 4.822 4.740 0.000 0.000 0.246 205 N C -1.239 174.436 175.510 0.275 0.000 1.254 205 N CA -0.241 52.938 53.050 0.215 0.000 0.879 205 N CB -0.161 38.433 38.487 0.178 0.000 1.214 205 N HN 0.558 nan 8.380 nan 0.000 0.510 206 Y N -2.536 117.859 120.300 0.159 0.000 2.597 206 Y HA 0.562 5.112 4.550 0.000 0.000 0.340 206 Y C -1.382 174.593 175.900 0.125 0.000 1.097 206 Y CA -1.345 56.830 58.100 0.125 0.000 1.037 206 Y CB 0.714 39.248 38.460 0.124 0.000 1.305 206 Y HN -0.263 nan 8.280 nan 0.000 0.463 207 D N 2.885 123.364 120.400 0.133 0.000 2.416 207 D HA 0.002 4.642 4.640 0.000 0.000 0.240 207 D C 0.764 177.135 176.300 0.119 0.000 1.250 207 D CA 0.358 54.367 54.000 0.015 0.000 0.967 207 D CB 1.280 42.078 40.800 -0.003 0.000 1.059 207 D HN 0.937 nan 8.370 nan 0.000 0.512 208 E N 1.856 121.992 120.200 -0.107 0.000 2.209 208 E HA -0.175 4.175 4.350 0.000 0.000 0.196 208 E C 1.535 178.181 176.600 0.077 0.000 0.993 208 E CA 0.636 57.049 56.400 0.021 0.000 0.819 208 E CB 0.335 29.891 29.700 -0.239 0.000 0.745 208 E HN 0.225 nan 8.360 nan 0.000 0.477 209 V N 0.897 120.819 119.914 0.013 0.000 3.041 209 V HA -0.002 4.118 4.120 0.000 0.000 0.260 209 V C 1.028 177.190 176.094 0.113 0.000 1.105 209 V CA 0.378 62.696 62.300 0.029 0.000 1.125 209 V CB -0.206 31.605 31.823 -0.021 0.000 0.730 209 V HN 0.154 nan 8.190 nan 0.000 0.479 210 I N 1.204 121.882 120.570 0.179 0.000 2.692 210 I HA 0.107 4.277 4.170 0.000 0.000 0.284 210 I C 0.672 176.927 176.117 0.229 0.000 1.159 210 I CA 0.570 62.032 61.300 0.270 0.000 1.423 210 I CB 0.247 38.470 38.000 0.371 0.000 1.380 210 I HN 0.091 nan 8.210 nan 0.000 0.580 211 R N 7.404 128.073 120.500 0.281 0.000 2.335 211 R HA 0.242 4.582 4.340 0.000 0.000 0.302 211 R C -1.844 174.319 176.300 -0.229 0.000 1.147 211 R CA -1.473 54.580 56.100 -0.080 0.000 1.111 211 R CB 1.126 31.285 30.300 -0.235 0.000 1.122 211 R HN 0.421 nan 8.270 nan 0.000 0.557 212 P HA -0.190 nan 4.420 nan 0.000 0.223 212 P C 0.827 177.879 177.300 -0.414 0.000 1.151 212 P CA 1.096 63.826 63.100 -0.617 0.000 0.787 212 P CB 0.360 31.099 31.700 -1.601 0.000 0.788 213 E N 0.179 120.169 120.200 -0.351 0.000 2.516 213 E HA -0.038 4.313 4.350 0.000 0.000 0.199 213 E C -0.108 176.366 176.600 -0.211 0.000 1.069 213 E CA 0.433 56.687 56.400 -0.243 0.000 0.876 213 E CB -1.381 28.198 29.700 -0.201 0.000 0.843 213 E HN 0.066 nan 8.360 nan 0.000 0.530 214 T N 2.439 116.829 114.554 -0.274 0.000 2.908 214 T HA 0.159 4.509 4.350 0.000 0.000 0.301 214 T C 0.252 174.862 174.700 -0.149 0.000 1.019 214 T CA 0.896 62.831 62.100 -0.275 0.000 1.152 214 T CB 0.687 69.249 68.868 -0.511 0.000 0.966 214 T HN 0.400 nan 8.240 nan 0.000 0.540 215 T N -1.349 113.143 114.554 -0.105 0.000 2.906 215 T HA 0.459 4.809 4.350 0.000 0.000 0.295 215 T C 1.523 176.202 174.700 -0.035 0.000 1.061 215 T CA -0.514 61.551 62.100 -0.058 0.000 1.000 215 T CB 1.331 70.169 68.868 -0.050 0.000 1.103 215 T HN 0.316 nan 8.240 nan 0.000 0.486 216 V N -0.527 119.380 119.914 -0.012 0.000 2.469 216 V HA -0.105 4.015 4.120 0.000 0.000 0.251 216 V C 2.159 178.251 176.094 -0.002 0.000 1.064 216 V CA 1.770 64.072 62.300 0.004 0.000 1.066 216 V CB -1.349 30.484 31.823 0.017 0.000 0.667 216 V HN 0.854 nan 8.190 nan 0.000 0.461 217 E N 1.738 121.932 120.200 -0.010 0.000 2.051 217 E HA -0.052 4.298 4.350 0.000 0.000 0.192 217 E C 2.373 178.963 176.600 -0.016 0.000 0.991 217 E CA 1.912 58.306 56.400 -0.011 0.000 0.799 217 E CB -0.844 28.847 29.700 -0.014 0.000 0.748 217 E HN 0.714 nan 8.360 nan 0.000 0.449 218 A N 0.489 123.292 122.820 -0.029 0.000 1.898 218 A HA -0.129 4.191 4.320 0.000 0.000 0.216 218 A C 2.200 179.768 177.584 -0.027 0.000 1.181 218 A CA 1.135 53.151 52.037 -0.035 0.000 0.620 218 A CB -0.689 18.277 19.000 -0.057 0.000 0.819 218 A HN 0.202 nan 8.150 nan 0.000 0.442 219 L N 0.615 121.825 121.223 -0.022 0.000 2.131 219 L HA -0.168 4.172 4.340 0.000 0.000 0.210 219 L C 2.863 179.736 176.870 0.005 0.000 1.092 219 L CA 1.448 56.286 54.840 -0.005 0.000 0.759 219 L CB -0.431 41.635 42.059 0.013 0.000 0.903 219 L HN 0.607 nan 8.230 nan 0.000 0.435 220 S N -1.370 114.333 115.700 0.005 0.000 2.474 220 S HA -0.148 4.322 4.470 0.000 0.000 0.235 220 S C 1.929 176.531 174.600 0.004 0.000 0.997 220 S CA 1.185 59.391 58.200 0.009 0.000 0.949 220 S CB -0.742 62.463 63.200 0.009 0.000 0.766 220 S HN 0.586 nan 8.310 nan 0.000 0.517 221 T N -0.077 114.475 114.554 -0.003 0.000 3.067 221 T HA 0.301 4.651 4.350 0.000 0.000 0.261 221 T C 0.721 175.418 174.700 -0.005 0.000 1.110 221 T CA -0.193 61.904 62.100 -0.005 0.000 1.113 221 T CB -0.614 68.247 68.868 -0.011 0.000 0.917 221 T HN 0.362 nan 8.240 nan 0.000 0.499 222 L N 1.806 123.026 121.223 -0.004 0.000 2.452 222 L HA 0.394 4.734 4.340 0.000 0.000 0.267 222 L C 0.809 177.675 176.870 -0.007 0.000 1.188 222 L CA -1.080 53.756 54.840 -0.008 0.000 0.821 222 L CB 0.418 42.473 42.059 -0.007 0.000 1.102 222 L HN 0.073 nan 8.230 nan 0.000 0.470 223 R N 1.459 121.951 120.500 -0.014 0.000 2.531 223 R HA 0.338 4.678 4.340 0.000 0.000 0.273 223 R C -2.247 174.036 176.300 -0.028 0.000 1.070 223 R CA -2.222 53.869 56.100 -0.015 0.000 1.112 223 R CB -0.224 30.066 30.300 -0.017 0.000 1.049 223 R HN 0.282 nan 8.270 nan 0.000 0.508 224 P HA -0.002 nan 4.420 nan 0.000 0.266 224 P C 0.071 177.301 177.300 -0.117 0.000 1.195 224 P CA 0.271 63.347 63.100 -0.040 0.000 0.768 224 P CB 0.538 32.242 31.700 0.007 0.000 0.838 225 A N 1.916 124.576 122.820 -0.267 0.000 2.014 225 A HA -0.041 4.279 4.320 0.000 0.000 0.218 225 A C 0.813 178.057 177.584 -0.566 0.000 1.163 225 A CA 1.457 53.181 52.037 -0.521 0.000 0.652 225 A CB -0.806 17.666 19.000 -0.879 0.000 0.808 225 A HN 0.460 nan 8.150 nan 0.000 0.449 226 F N -0.966 118.995 119.950 0.020 0.000 2.283 226 F HA 0.330 4.857 4.527 -0.000 0.000 0.190 226 F C 0.500 176.303 175.800 0.006 0.000 1.255 226 F CA -0.924 57.080 58.000 0.006 0.000 1.215 226 F CB -0.931 38.061 39.000 -0.013 0.000 1.703 226 F HN -0.028 nan 8.300 nan 0.000 0.386 227 D N 1.654 122.191 120.400 0.230 0.000 2.425 227 D HA 0.136 4.776 4.640 0.000 0.000 0.247 227 D C -1.972 174.374 176.300 0.077 0.000 1.147 227 D CA -1.187 52.881 54.000 0.114 0.000 0.879 227 D CB 1.151 41.999 40.800 0.080 0.000 1.179 227 D HN -0.080 nan 8.370 nan 0.000 0.456 228 P HA -0.114 nan 4.420 nan 0.000 0.220 228 P C 0.985 178.303 177.300 0.030 0.000 1.148 228 P CA 0.453 63.573 63.100 0.033 0.000 0.803 228 P CB 0.318 32.034 31.700 0.026 0.000 0.782 229 V N -0.475 119.458 119.914 0.032 0.000 2.492 229 V HA -0.063 4.057 4.120 0.000 0.000 0.241 229 V C 2.111 178.222 176.094 0.028 0.000 1.041 229 V CA 2.225 64.540 62.300 0.025 0.000 1.057 229 V CB -0.950 30.886 31.823 0.021 0.000 0.711 229 V HN 0.233 nan 8.190 nan 0.000 0.468 230 S N -0.285 115.436 115.700 0.034 0.000 2.540 230 S HA 0.281 4.752 4.470 0.000 0.000 0.222 230 S C 1.159 175.788 174.600 0.048 0.000 1.008 230 S CA 0.286 58.507 58.200 0.034 0.000 0.939 230 S CB 0.187 63.402 63.200 0.025 0.000 0.865 230 S HN 0.486 nan 8.310 nan 0.000 0.499 231 G N 1.540 110.381 108.800 0.068 0.000 2.491 231 G HA2 0.380 4.340 3.960 0.000 0.000 0.238 231 G HA3 0.380 4.340 3.960 0.000 0.000 0.238 231 G C 0.753 175.700 174.900 0.079 0.000 1.277 231 G CA 0.410 45.572 45.100 0.104 0.000 0.851 231 G HN 0.457 nan 8.290 nan 0.000 0.573 232 T N -1.585 113.026 114.554 0.094 0.000 3.019 232 T HA 0.128 4.478 4.350 0.000 0.000 0.247 232 T C 0.992 175.741 174.700 0.082 0.000 0.992 232 T CA 0.054 62.198 62.100 0.074 0.000 1.036 232 T CB -0.145 68.763 68.868 0.066 0.000 1.063 232 T HN 0.263 nan 8.240 nan 0.000 0.476 233 V N 3.957 123.942 119.914 0.119 0.000 2.763 233 V HA 0.422 4.542 4.120 0.000 0.000 0.306 233 V C 0.996 177.100 176.094 0.017 0.000 1.059 233 V CA 0.508 62.880 62.300 0.121 0.000 1.138 233 V CB 0.582 32.533 31.823 0.214 0.000 0.940 233 V HN 0.878 nan 8.190 nan 0.000 0.489 234 T N 1.338 115.914 114.554 0.037 0.000 2.888 234 T HA 0.675 5.025 4.350 0.000 0.000 0.288 234 T C 0.934 175.638 174.700 0.007 0.000 1.063 234 T CA -0.144 61.947 62.100 -0.016 0.000 1.010 234 T CB 1.919 70.789 68.868 0.004 0.000 1.214 234 T HN 0.694 nan 8.240 nan 0.000 0.533 235 A N 0.247 123.054 122.820 -0.022 0.000 2.019 235 A HA 0.203 4.523 4.320 0.000 0.000 0.219 235 A C 2.253 179.852 177.584 0.025 0.000 1.164 235 A CA 1.811 53.845 52.037 -0.004 0.000 0.644 235 A CB -1.523 17.468 19.000 -0.017 0.000 0.805 235 A HN 1.171 nan 8.150 nan 0.000 0.449 236 G N -0.983 107.837 108.800 0.033 0.000 2.572 236 G HA2 0.021 3.981 3.960 0.000 0.000 0.216 236 G HA3 0.021 3.981 3.960 0.000 0.000 0.216 236 G C 1.278 176.236 174.900 0.096 0.000 1.133 236 G CA 1.572 46.706 45.100 0.056 0.000 0.791 236 G HN 0.750 nan 8.290 nan 0.000 0.538 237 T N -2.448 112.166 114.554 0.101 0.000 3.174 237 T HA 0.485 4.835 4.350 0.000 0.000 0.269 237 T C 0.505 175.290 174.700 0.142 0.000 1.017 237 T CA -0.305 61.880 62.100 0.142 0.000 0.899 237 T CB 0.582 69.546 68.868 0.160 0.000 1.077 237 T HN -0.021 nan 8.240 nan 0.000 0.552 238 S N 2.065 117.802 115.700 0.062 0.000 2.621 238 S HA 0.656 5.126 4.470 0.000 0.000 0.302 238 S C 0.147 174.660 174.600 -0.146 0.000 1.093 238 S CA -0.827 57.299 58.200 -0.124 0.000 1.017 238 S CB 1.628 64.761 63.200 -0.111 0.000 1.077 238 S HN 0.692 nan 8.310 nan 0.000 0.517 239 S N 1.353 116.895 115.700 -0.264 0.000 2.558 239 S HA 0.413 4.883 4.470 0.000 0.000 0.287 239 S C 0.413 174.971 174.600 -0.070 0.000 1.321 239 S CA -0.608 57.513 58.200 -0.132 0.000 1.048 239 S CB 0.046 63.182 63.200 -0.107 0.000 0.844 239 S HN 0.927 nan 8.310 nan 0.000 0.512 240 A N 2.143 124.944 122.820 -0.032 0.000 2.327 240 A HA 0.559 4.879 4.320 0.000 0.000 0.255 240 A C -0.216 177.357 177.584 -0.017 0.000 1.099 240 A CA -0.660 51.371 52.037 -0.011 0.000 0.801 240 A CB -0.196 18.805 19.000 0.002 0.000 1.062 240 A HN 0.750 nan 8.150 nan 0.000 0.496 241 L N 1.870 123.082 121.223 -0.019 0.000 2.264 241 L HA 0.436 4.776 4.340 0.000 0.000 0.287 241 L C 0.526 177.368 176.870 -0.047 0.000 1.039 241 L CA 0.533 55.355 54.840 -0.030 0.000 0.829 241 L CB 0.550 42.595 42.059 -0.023 0.000 1.211 241 L HN 0.742 nan 8.230 nan 0.000 0.427 242 S N 0.678 116.342 115.700 -0.060 0.000 2.634 242 S HA 0.782 5.252 4.470 0.000 0.000 0.296 242 S C -1.053 173.477 174.600 -0.116 0.000 1.104 242 S CA -1.095 57.054 58.200 -0.085 0.000 0.920 242 S CB 2.307 65.465 63.200 -0.070 0.000 1.111 242 S HN 0.379 nan 8.310 nan 0.000 0.493 243 D N 0.220 120.528 120.400 -0.154 0.000 2.217 243 D HA 0.757 5.397 4.640 0.000 0.000 0.243 243 D C 0.128 176.361 176.300 -0.111 0.000 1.054 243 D CA -0.019 53.834 54.000 -0.246 0.000 0.838 243 D CB 1.535 42.013 40.800 -0.537 0.000 1.162 243 D HN 0.951 nan 8.370 nan 0.000 0.472 244 G N -0.573 108.144 108.800 -0.138 0.000 2.506 244 G HA2 0.651 4.611 3.960 0.000 0.000 0.292 244 G HA3 0.651 4.611 3.960 0.000 0.000 0.292 244 G C -1.894 172.951 174.900 -0.091 0.000 1.425 244 G CA -0.531 44.506 45.100 -0.105 0.000 0.788 244 G HN 0.579 nan 8.290 nan 0.000 0.490 245 A N -1.161 121.614 122.820 -0.074 0.000 2.515 245 A HA 1.103 5.423 4.320 0.000 0.000 0.296 245 A C -0.258 177.292 177.584 -0.056 0.000 1.094 245 A CA 0.082 52.101 52.037 -0.031 0.000 0.718 245 A CB 1.679 20.741 19.000 0.102 0.000 1.307 245 A HN 2.509 nan 8.150 nan 0.000 0.408 246 A N -0.530 122.216 122.820 -0.123 0.000 2.587 246 A HA 1.049 5.369 4.320 0.000 0.000 0.293 246 A C -0.375 177.097 177.584 -0.187 0.000 1.087 246 A CA 0.036 52.000 52.037 -0.122 0.000 0.692 246 A CB 1.312 20.232 19.000 -0.133 0.000 1.291 246 A HN 2.715 nan 8.150 nan 0.000 0.407 253 E N 1.409 121.618 120.200 0.015 0.000 2.118 253 E HA -0.135 4.215 4.350 0.000 0.000 0.195 253 E C 1.549 178.156 176.600 0.012 0.000 0.992 253 E CA 1.812 58.220 56.400 0.014 0.000 0.804 253 E CB -0.235 29.472 29.700 0.012 0.000 0.741 253 E HN 0.638 nan 8.360 nan 0.000 0.458 254 S N 0.232 115.938 115.700 0.011 0.000 2.356 254 S HA -0.195 4.275 4.470 0.000 0.000 0.223 254 S C 1.866 176.472 174.600 0.010 0.000 1.032 254 S CA 1.439 59.645 58.200 0.009 0.000 1.005 254 S CB -0.268 62.937 63.200 0.009 0.000 0.867 254 S HN 0.182 nan 8.310 nan 0.000 0.449 255 R N 2.016 122.524 120.500 0.013 0.000 2.075 255 R HA 0.095 4.435 4.340 0.000 0.000 0.232 255 R C 2.141 178.449 176.300 0.013 0.000 1.126 255 R CA 1.653 57.762 56.100 0.014 0.000 0.963 255 R CB -1.061 29.250 30.300 0.018 0.000 0.858 255 R HN 0.293 nan 8.270 nan 0.000 0.435 256 A N 0.693 123.521 122.820 0.014 0.000 1.892 256 A HA -0.217 4.103 4.320 0.000 0.000 0.218 256 A C 2.302 179.892 177.584 0.009 0.000 1.188 256 A CA 1.792 53.837 52.037 0.013 0.000 0.631 256 A CB -0.666 18.342 19.000 0.015 0.000 0.822 256 A HN 0.421 nan 8.150 nan 0.000 0.447 257 R N -0.271 120.234 120.500 0.008 0.000 2.083 257 R HA -0.180 4.160 4.340 0.000 0.000 0.237 257 R C 2.112 178.415 176.300 0.005 0.000 1.137 257 R CA 1.851 57.954 56.100 0.006 0.000 0.951 257 R CB -0.312 29.992 30.300 0.005 0.000 0.851 257 R HN 0.722 nan 8.270 nan 0.000 0.434 258 E N -0.057 120.147 120.200 0.006 0.000 2.118 258 E HA -0.207 4.143 4.350 0.000 0.000 0.195 258 E C 1.416 178.019 176.600 0.005 0.000 0.992 258 E CA 1.100 57.503 56.400 0.006 0.000 0.804 258 E CB 0.006 29.710 29.700 0.007 0.000 0.741 258 E HN 0.205 nan 8.360 nan 0.000 0.458 259 L N -0.594 120.633 121.223 0.006 0.000 2.592 259 L HA 0.204 4.544 4.340 0.000 0.000 0.227 259 L C 1.246 178.118 176.870 0.005 0.000 1.127 259 L CA 0.676 55.520 54.840 0.006 0.000 0.884 259 L CB -0.131 41.933 42.059 0.008 0.000 1.065 259 L HN 0.165 nan 8.230 nan 0.000 0.457 260 G N 0.450 109.252 108.800 0.004 0.000 2.321 260 G HA2 -0.299 3.661 3.960 0.000 0.000 0.287 260 G HA3 -0.299 3.661 3.960 0.000 0.000 0.287 260 G C 0.195 175.097 174.900 0.003 0.000 1.018 260 G CA 0.245 45.347 45.100 0.003 0.000 0.855 260 G HN 0.305 nan 8.290 nan 0.000 0.507 261 L N -0.227 120.999 121.223 0.005 0.000 2.289 261 L HA 0.401 4.741 4.340 0.000 0.000 0.285 261 L C 0.937 177.809 176.870 0.005 0.000 1.049 261 L CA -0.815 54.028 54.840 0.005 0.000 0.804 261 L CB 1.500 43.563 42.059 0.008 0.000 1.195 261 L HN 0.103 nan 8.230 nan 0.000 0.428 262 K N 4.912 125.313 120.400 0.002 0.000 2.349 262 K HA 0.273 4.593 4.320 0.000 0.000 0.288 262 K C -2.314 174.287 176.600 0.003 0.000 1.058 262 K CA -1.478 54.809 56.287 0.000 0.000 0.953 262 K CB 0.871 33.369 32.500 -0.004 0.000 0.997 262 K HN 0.206 nan 8.250 nan 0.000 0.477 263 P HA 0.113 nan 4.420 nan 0.000 0.271 263 P C -0.300 177.002 177.300 0.003 0.000 1.216 263 P CA -0.078 63.028 63.100 0.010 0.000 0.771 263 P CB 0.786 32.494 31.700 0.014 0.000 0.864 264 R N 1.549 122.052 120.500 0.004 0.000 2.237 264 R HA 0.478 4.818 4.340 0.000 0.000 0.195 264 R C 0.474 176.769 176.300 -0.009 0.000 0.956 264 R CA 0.348 56.442 56.100 -0.011 0.000 1.029 264 R CB 0.445 30.733 30.300 -0.020 0.000 0.972 264 R HN 0.559 nan 8.270 nan 0.000 0.493 265 A N 1.095 123.929 122.820 0.023 0.000 2.564 265 A HA 0.594 4.914 4.320 0.000 0.000 0.291 265 A C -1.440 176.216 177.584 0.120 0.000 1.102 265 A CA -0.981 51.097 52.037 0.067 0.000 0.660 265 A CB 1.220 20.259 19.000 0.064 0.000 1.283 265 A HN 0.207 nan 8.150 nan 0.000 0.430 266 R N 0.114 120.712 120.500 0.162 0.000 2.808 266 R HA 0.769 5.109 4.340 0.000 0.000 0.272 266 R C -1.527 174.853 176.300 0.134 0.000 0.995 266 R CA -0.785 55.394 56.100 0.132 0.000 0.917 266 R CB 1.201 31.542 30.300 0.070 0.000 1.217 266 R HN 0.520 nan 8.270 nan 0.000 0.471 267 I N 2.846 123.435 120.570 0.032 0.000 2.452 267 I HA 0.092 4.262 4.170 0.000 0.000 0.287 267 I C 1.331 177.386 176.117 -0.103 0.000 1.079 267 I CA -0.246 60.975 61.300 -0.131 0.000 1.387 267 I CB 1.101 39.000 38.000 -0.169 0.000 1.404 267 I HN 0.734 nan 8.210 nan 0.000 0.522 268 R N 5.270 125.696 120.500 -0.124 0.000 2.087 268 R HA 0.105 4.445 4.340 0.000 0.000 0.216 268 R C 0.414 176.633 176.300 -0.136 0.000 1.114 268 R CA 1.220 57.275 56.100 -0.075 0.000 1.002 268 R CB 0.197 30.493 30.300 -0.007 0.000 0.903 268 R HN 0.767 nan 8.270 nan 0.000 0.445 272 V N 2.300 122.249 119.914 0.059 0.000 2.888 272 V HA 0.877 4.997 4.120 0.000 0.000 0.309 272 V C -0.948 175.167 176.094 0.036 0.000 1.114 272 V CA 0.148 62.486 62.300 0.064 0.000 0.940 272 V CB 2.016 33.889 31.823 0.084 0.000 1.021 272 V HN 2.240 nan 8.190 nan 0.000 0.426 273 V N 2.908 122.841 119.914 0.031 0.000 3.114 273 V HA 1.038 5.158 4.120 0.000 0.000 0.308 273 V C 0.081 176.195 176.094 0.034 0.000 1.168 273 V CA -0.044 62.272 62.300 0.027 0.000 1.015 273 V CB 1.517 33.352 31.823 0.021 0.000 1.050 273 V HN 1.228 nan 8.190 nan 0.000 0.433 274 G N -0.011 108.810 108.800 0.036 0.000 2.437 274 G HA2 0.738 4.698 3.960 0.000 0.000 0.319 274 G HA3 0.738 4.698 3.960 0.000 0.000 0.319 274 G C -0.246 174.685 174.900 0.053 0.000 1.158 274 G CA -0.021 45.105 45.100 0.042 0.000 0.899 274 G HN 1.965 nan 8.290 nan 0.000 0.502 275 C N -0.545 118.793 119.300 0.063 0.000 3.335 275 C HA 0.694 5.154 4.460 0.000 0.000 0.356 275 C C -0.578 174.453 174.990 0.068 0.000 1.570 275 C CA -1.124 57.943 59.018 0.082 0.000 1.271 275 C CB 1.507 29.326 27.740 0.131 0.000 1.873 275 C HN 0.612 nan 8.230 nan 0.000 0.439 276 D N 2.128 122.566 120.400 0.063 0.000 2.371 276 D HA 0.276 4.916 4.640 0.000 0.000 0.256 276 D C -1.142 175.180 176.300 0.037 0.000 1.193 276 D CA -1.455 52.567 54.000 0.036 0.000 0.881 276 D CB 1.240 42.047 40.800 0.011 0.000 1.143 276 D HN 0.420 nan 8.370 nan 0.000 0.473 277 P HA -0.096 nan 4.420 nan 0.000 0.226 277 P C 0.965 178.277 177.300 0.019 0.000 1.153 277 P CA 0.601 63.726 63.100 0.041 0.000 0.777 277 P CB 0.094 31.828 31.700 0.058 0.000 0.794 278 S N -1.756 113.946 115.700 0.004 0.000 2.562 278 S HA 0.102 4.572 4.470 0.000 0.000 0.221 278 S C 0.965 175.541 174.600 -0.040 0.000 0.975 278 S CA -0.142 58.046 58.200 -0.021 0.000 0.918 278 S CB -0.708 62.479 63.200 -0.022 0.000 0.772 278 S HN 0.020 nan 8.310 nan 0.000 0.531 282 Y N 2.080 122.380 120.300 -0.000 0.000 2.519 282 Y HA 0.215 4.765 4.550 0.000 0.000 0.287 282 Y C 2.371 178.270 175.900 -0.001 0.000 1.128 282 Y CA 1.365 59.460 58.100 -0.009 0.000 1.282 282 Y CB -0.024 38.435 38.460 -0.001 0.000 1.027 282 Y HN 0.128 nan 8.280 nan 0.000 0.551 283 G N 1.285 110.090 108.800 0.008 0.000 2.547 283 G HA2 -0.303 3.657 3.960 0.000 0.000 0.221 283 G HA3 -0.303 3.657 3.960 0.000 0.000 0.221 283 G C -0.504 174.321 174.900 -0.125 0.000 1.140 283 G CA 1.095 46.171 45.100 -0.041 0.000 0.760 283 G HN 0.344 nan 8.290 nan 0.000 0.583 284 P HA -0.026 nan 4.420 nan 0.000 0.219 284 P C 2.039 179.223 177.300 -0.193 0.000 1.146 284 P CA 0.728 63.753 63.100 -0.125 0.000 0.808 284 P CB -0.025 31.611 31.700 -0.107 0.000 0.779 285 V N 1.521 121.200 119.914 -0.392 0.000 2.229 285 V HA -0.135 3.985 4.120 0.000 0.000 0.243 285 V C -0.329 175.626 176.094 -0.231 0.000 1.042 285 V CA 2.750 64.802 62.300 -0.414 0.000 1.000 285 V CB -2.522 28.799 31.823 -0.837 0.000 0.637 285 V HN 0.189 nan 8.190 nan 0.000 0.446 286 P HA -0.121 nan 4.420 nan 0.000 0.218 286 P C 1.597 178.868 177.300 -0.048 0.000 1.149 286 P CA 2.092 65.149 63.100 -0.071 0.000 0.817 286 P CB -0.081 31.611 31.700 -0.013 0.000 0.785 287 A N 0.338 123.127 122.820 -0.053 0.000 1.877 287 A HA -0.146 4.174 4.320 0.000 0.000 0.216 287 A C 2.501 180.076 177.584 -0.016 0.000 1.186 287 A CA 2.239 54.263 52.037 -0.020 0.000 0.620 287 A CB -1.506 17.490 19.000 -0.006 0.000 0.822 287 A HN 0.177 nan 8.150 nan 0.000 0.443 288 S N -0.360 115.327 115.700 -0.021 0.000 2.387 288 S HA -0.105 4.365 4.470 0.000 0.000 0.226 288 S C 1.930 176.530 174.600 0.000 0.000 1.026 288 S CA 1.453 59.659 58.200 0.011 0.000 0.972 288 S CB -0.205 63.019 63.200 0.039 0.000 0.814 288 S HN 0.608 nan 8.310 nan 0.000 0.477 289 K N 0.754 121.143 120.400 -0.019 0.000 2.057 289 K HA -0.063 4.257 4.320 0.000 0.000 0.207 289 K C 2.075 178.663 176.600 -0.020 0.000 1.049 289 K CA 1.023 57.301 56.287 -0.015 0.000 0.931 289 K CB -0.344 32.145 32.500 -0.017 0.000 0.714 289 K HN 0.168 nan 8.250 nan 0.000 0.440 290 L N 1.099 122.309 121.223 -0.022 0.000 2.017 290 L HA -0.110 4.230 4.340 0.000 0.000 0.208 290 L C 2.205 179.050 176.870 -0.042 0.000 1.073 290 L CA 1.801 56.625 54.840 -0.027 0.000 0.745 290 L CB -0.718 41.328 42.059 -0.021 0.000 0.894 290 L HN 0.127 nan 8.230 nan 0.000 0.432 291 A N -0.613 122.182 122.820 -0.042 0.000 1.908 291 A HA -0.179 4.141 4.320 0.000 0.000 0.218 291 A C 2.274 179.811 177.584 -0.078 0.000 1.181 291 A CA 2.040 54.038 52.037 -0.065 0.000 0.627 291 A CB -0.887 18.080 19.000 -0.055 0.000 0.818 291 A HN 0.508 nan 8.150 nan 0.000 0.445 292 L N -0.768 120.421 121.223 -0.058 0.000 2.056 292 L HA -0.172 4.168 4.340 0.000 0.000 0.207 292 L C 2.631 179.453 176.870 -0.081 0.000 1.078 292 L CA 1.818 56.613 54.840 -0.075 0.000 0.749 292 L CB -0.386 41.651 42.059 -0.038 0.000 0.901 292 L HN 0.466 nan 8.230 nan 0.000 0.433 293 K N 0.801 121.166 120.400 -0.058 0.000 2.026 293 K HA -0.217 4.103 4.320 0.000 0.000 0.208 293 K C 2.111 178.673 176.600 -0.064 0.000 1.048 293 K CA 1.555 57.810 56.287 -0.053 0.000 0.929 293 K CB 0.047 32.525 32.500 -0.037 0.000 0.713 293 K HN 0.188 nan 8.250 nan 0.000 0.439 294 K N -0.079 120.279 120.400 -0.069 0.000 2.147 294 K HA -0.100 4.220 4.320 0.000 0.000 0.205 294 K C 1.986 178.531 176.600 -0.092 0.000 1.049 294 K CA 1.207 57.448 56.287 -0.076 0.000 0.936 294 K CB -0.094 32.357 32.500 -0.083 0.000 0.722 294 K HN 0.209 nan 8.250 nan 0.000 0.446 295 A N 0.578 123.329 122.820 -0.115 0.000 2.168 295 A HA 0.092 4.412 4.320 0.000 0.000 0.215 295 A C 1.493 178.987 177.584 -0.150 0.000 1.152 295 A CA 0.972 52.920 52.037 -0.148 0.000 0.716 295 A CB -0.523 18.352 19.000 -0.207 0.000 0.794 295 A HN 0.423 nan 8.150 nan 0.000 0.465 296 G N -1.418 107.311 108.800 -0.118 0.000 2.176 296 G HA2 -0.213 3.747 3.960 0.000 0.000 0.252 296 G HA3 -0.213 3.747 3.960 0.000 0.000 0.252 296 G C -0.066 174.751 174.900 -0.138 0.000 1.024 296 G CA 0.640 45.678 45.100 -0.103 0.000 0.755 296 G HN 0.513 nan 8.290 nan 0.000 0.507 297 L N -0.022 121.098 121.223 -0.172 0.000 2.301 297 L HA 0.810 5.150 4.340 0.000 0.000 0.264 297 L C 0.758 177.558 176.870 -0.118 0.000 1.016 297 L CA -0.583 54.133 54.840 -0.206 0.000 0.821 297 L CB 2.178 44.007 42.059 -0.382 0.000 1.346 297 L HN 0.349 nan 8.230 nan 0.000 0.429 298 S N -0.194 115.456 115.700 -0.083 0.000 2.718 298 S HA 0.592 5.062 4.470 0.000 0.000 0.300 298 S C 0.794 175.403 174.600 0.014 0.000 1.117 298 S CA -0.084 58.101 58.200 -0.024 0.000 1.002 298 S CB 1.766 64.964 63.200 -0.003 0.000 1.092 298 S HN 0.712 nan 8.310 nan 0.000 0.542 299 A N 1.566 124.430 122.820 0.074 0.000 1.978 299 A HA -0.069 4.251 4.320 0.000 0.000 0.220 299 A C 2.297 180.011 177.584 0.217 0.000 1.170 299 A CA 2.131 54.285 52.037 0.196 0.000 0.636 299 A CB -1.657 17.445 19.000 0.170 0.000 0.810 299 A HN 1.394 nan 8.150 nan 0.000 0.448 300 S N -0.173 115.601 115.700 0.123 0.000 2.447 300 S HA -0.130 4.340 4.470 0.000 0.000 0.233 300 S C 1.137 175.800 174.600 0.105 0.000 1.006 300 S CA 1.172 59.443 58.200 0.118 0.000 0.957 300 S CB -0.351 62.894 63.200 0.076 0.000 0.773 300 S HN 0.537 nan 8.310 nan 0.000 0.507 301 D N 1.212 121.653 120.400 0.068 0.000 2.269 301 D HA 0.108 4.749 4.640 0.000 0.000 0.208 301 D C 0.360 176.732 176.300 0.119 0.000 0.963 301 D CA 0.407 54.453 54.000 0.078 0.000 0.864 301 D CB -0.077 40.699 40.800 -0.040 0.000 0.936 301 D HN 0.363 nan 8.370 nan 0.000 0.505 302 I N 2.078 122.663 120.570 0.026 0.000 2.416 302 I HA -0.017 4.153 4.170 0.000 0.000 0.288 302 I C 1.207 177.279 176.117 -0.076 0.000 1.051 302 I CA 0.009 61.231 61.300 -0.130 0.000 1.375 302 I CB 1.032 38.655 38.000 -0.630 0.000 1.407 302 I HN -0.179 nan 8.210 nan 0.000 0.516 303 D N 4.910 125.286 120.400 -0.039 0.000 2.213 303 D HA 0.039 4.679 4.640 0.000 0.000 0.205 303 D C 0.309 176.605 176.300 -0.006 0.000 0.961 303 D CA 1.168 55.170 54.000 0.003 0.000 0.853 303 D CB 0.814 41.617 40.800 0.005 0.000 0.967 303 D HN 0.232 nan 8.370 nan 0.000 0.496 304 V N 0.952 120.805 119.914 -0.102 0.000 2.686 304 V HA 0.349 4.469 4.120 0.000 0.000 0.306 304 V C -0.983 175.028 176.094 -0.137 0.000 1.065 304 V CA -0.821 61.463 62.300 -0.027 0.000 0.894 304 V CB 2.138 33.954 31.823 -0.011 0.000 1.004 304 V HN -0.157 nan 8.190 nan 0.000 0.424 305 F N 2.127 122.112 119.950 0.059 0.000 2.508 305 F HA 0.687 5.214 4.527 0.000 0.000 0.325 305 F C 0.518 176.352 175.800 0.057 0.000 1.090 305 F CA -0.403 57.634 58.000 0.062 0.000 0.945 305 F CB 2.014 41.045 39.000 0.052 0.000 1.156 305 F HN 0.401 nan 8.300 nan 0.000 0.463 309 E N 2.325 122.489 120.200 -0.061 0.000 2.028 309 E HA 0.305 4.655 4.350 0.000 0.000 0.275 309 E C 0.577 177.107 176.600 -0.116 0.000 1.171 309 E CA -0.208 56.189 56.400 -0.004 0.000 1.186 309 E CB 0.321 30.089 29.700 0.113 0.000 1.256 309 E HN 0.601 nan 8.360 nan 0.000 0.474 310 A N 2.348 125.070 122.820 -0.163 0.000 1.877 310 A HA -0.046 4.274 4.320 0.000 0.000 0.216 310 A C 0.366 177.615 177.584 -0.557 0.000 1.186 310 A CA 1.123 52.980 52.037 -0.300 0.000 0.620 310 A CB 0.087 19.040 19.000 -0.078 0.000 0.822 310 A HN 0.405 nan 8.150 nan 0.000 0.443 311 F N -4.011 115.959 119.950 0.034 0.000 2.596 311 F HA 0.553 5.080 4.527 -0.000 0.000 0.311 311 F C 0.946 176.758 175.800 0.019 0.000 1.116 311 F CA -0.423 57.610 58.000 0.055 0.000 0.957 311 F CB 1.571 40.614 39.000 0.071 0.000 1.250 311 F HN 0.060 nan 8.300 nan 0.000 0.444 312 A N 1.988 124.940 122.820 0.220 0.000 1.940 312 A HA -0.032 4.288 4.320 0.000 0.000 0.219 312 A C 2.171 179.751 177.584 -0.006 0.000 1.176 312 A CA 2.052 54.128 52.037 0.066 0.000 0.631 312 A CB -0.919 18.196 19.000 0.193 0.000 0.814 312 A HN 0.924 nan 8.150 nan 0.000 0.446 313 A N -1.312 121.571 122.820 0.105 0.000 2.125 313 A HA -0.130 4.190 4.320 0.000 0.000 0.219 313 A C 2.001 179.585 177.584 0.000 0.000 1.156 313 A CA 1.671 53.734 52.037 0.044 0.000 0.671 313 A CB -0.295 18.740 19.000 0.058 0.000 0.794 313 A HN 0.698 nan 8.150 nan 0.000 0.459 314 Q N -1.631 118.190 119.800 0.035 0.000 2.471 314 Q HA 0.331 4.671 4.340 0.000 0.000 0.241 314 Q C 1.914 177.878 176.000 -0.059 0.000 0.886 314 Q CA 0.259 56.069 55.803 0.012 0.000 0.953 314 Q CB 0.090 28.886 28.738 0.095 0.000 1.108 314 Q HN 0.663 nan 8.270 nan 0.000 0.575 315 I N 0.872 121.380 120.570 -0.104 0.000 2.439 315 I HA -0.220 3.950 4.170 0.000 0.000 0.251 315 I C 1.688 177.624 176.117 -0.301 0.000 1.139 315 I CA 0.890 62.072 61.300 -0.197 0.000 1.438 315 I CB 0.198 38.067 38.000 -0.219 0.000 1.085 315 I HN 0.236 nan 8.210 nan 0.000 0.427 316 L N 1.201 122.208 121.223 -0.359 0.000 2.017 316 L HA -0.133 4.207 4.340 0.000 0.000 0.208 316 L C -0.419 176.300 176.870 -0.252 0.000 1.073 316 L CA 1.505 56.150 54.840 -0.325 0.000 0.745 316 L CB -1.970 39.921 42.059 -0.281 0.000 0.894 316 L HN 0.196 nan 8.230 nan 0.000 0.432 317 P HA -0.106 nan 4.420 nan 0.000 0.217 317 P C 1.741 178.840 177.300 -0.335 0.000 1.150 317 P CA 1.237 64.035 63.100 -0.504 0.000 0.832 317 P CB -0.068 31.292 31.700 -0.567 0.000 0.787 318 C N -1.122 118.053 119.300 -0.207 0.000 2.432 318 C HA -0.106 4.354 4.460 0.000 0.000 0.277 318 C C 2.617 177.497 174.990 -0.184 0.000 1.249 318 C CA 0.635 59.543 59.018 -0.183 0.000 1.725 318 C CB -1.670 25.964 27.740 -0.176 0.000 2.028 318 C HN 0.180 nan 8.230 nan 0.000 0.477 319 I N 0.809 121.262 120.570 -0.195 0.000 2.208 319 I HA -0.252 3.918 4.170 0.000 0.000 0.245 319 I C 2.663 178.693 176.117 -0.146 0.000 1.097 319 I CA 1.682 62.867 61.300 -0.191 0.000 1.363 319 I CB -0.548 37.340 38.000 -0.187 0.000 1.051 319 I HN 0.394 nan 8.210 nan 0.000 0.413 320 K N 0.869 121.195 120.400 -0.124 0.000 2.026 320 K HA -0.238 4.082 4.320 0.000 0.000 0.208 320 K C 1.571 178.164 176.600 -0.012 0.000 1.048 320 K CA 2.058 58.312 56.287 -0.053 0.000 0.929 320 K CB -0.069 32.419 32.500 -0.020 0.000 0.713 320 K HN 0.176 nan 8.250 nan 0.000 0.439 321 D N 0.578 120.974 120.400 -0.007 0.000 2.264 321 D HA -0.068 4.572 4.640 0.000 0.000 0.208 321 D C 1.495 177.792 176.300 -0.004 0.000 0.966 321 D CA 0.677 54.713 54.000 0.059 0.000 0.864 321 D CB 0.145 41.042 40.800 0.161 0.000 0.933 321 D HN 0.243 nan 8.370 nan 0.000 0.499 322 L N -0.912 120.270 121.223 -0.068 0.000 2.591 322 L HA 0.191 4.531 4.340 0.000 0.000 0.228 322 L C 1.251 178.078 176.870 -0.070 0.000 1.133 322 L CA 0.263 55.053 54.840 -0.082 0.000 0.880 322 L CB 0.043 42.014 42.059 -0.147 0.000 1.033 322 L HN 0.098 nan 8.230 nan 0.000 0.450 323 G N 0.578 109.345 108.800 -0.055 0.000 2.160 323 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 323 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 323 G C -0.036 174.827 174.900 -0.061 0.000 1.022 323 G CA 0.057 45.135 45.100 -0.036 0.000 0.741 323 G HN 0.230 nan 8.290 nan 0.000 0.508 327 Q N 0.231 120.038 119.800 0.011 0.000 2.194 327 Q HA 0.415 4.755 4.340 0.000 0.000 0.214 327 Q C 1.848 177.872 176.000 0.040 0.000 0.838 327 Q CA -0.032 55.790 55.803 0.031 0.000 0.972 327 Q CB 0.905 29.663 28.738 0.035 0.000 1.131 327 Q HN 0.177 nan 8.270 nan 0.000 0.498 328 I N 0.699 121.290 120.570 0.036 0.000 2.127 328 I HA -0.293 3.877 4.170 0.000 0.000 0.241 328 I C 1.254 177.417 176.117 0.077 0.000 1.075 328 I CA 1.346 62.686 61.300 0.068 0.000 1.334 328 I CB -0.056 38.009 38.000 0.109 0.000 1.040 328 I HN 0.254 nan 8.210 nan 0.000 0.405 329 D N 0.064 120.500 120.400 0.061 0.000 2.277 329 D HA -0.156 4.484 4.640 0.000 0.000 0.208 329 D C 1.997 178.324 176.300 0.046 0.000 0.962 329 D CA 0.772 54.800 54.000 0.047 0.000 0.865 329 D CB 0.013 40.834 40.800 0.035 0.000 0.939 329 D HN 0.448 nan 8.370 nan 0.000 0.510 330 E N 0.560 120.794 120.200 0.056 0.000 2.112 330 E HA -0.078 4.272 4.350 0.000 0.000 0.190 330 E C 1.195 177.846 176.600 0.084 0.000 0.979 330 E CA 0.781 57.218 56.400 0.060 0.000 0.814 330 E CB 0.354 30.091 29.700 0.062 0.000 0.762 330 E HN 0.080 nan 8.360 nan 0.000 0.460 331 K N -0.693 119.779 120.400 0.120 0.000 2.538 331 K HA 0.295 4.615 4.320 0.000 0.000 0.215 331 K C 0.061 176.802 176.600 0.234 0.000 1.345 331 K CA -0.101 56.303 56.287 0.195 0.000 0.985 331 K CB 1.431 34.129 32.500 0.330 0.000 1.116 331 K HN 0.019 nan 8.250 nan 0.000 0.582 332 I N 2.784 123.457 120.570 0.173 0.000 2.354 332 I HA 0.157 4.327 4.170 0.000 0.000 0.292 332 I C -0.766 175.433 176.117 0.138 0.000 0.989 332 I CA -0.798 60.610 61.300 0.180 0.000 1.188 332 I CB 1.313 39.382 38.000 0.115 0.000 1.342 332 I HN 0.136 nan 8.210 nan 0.000 0.457 333 N N 4.982 123.765 118.700 0.139 0.000 2.688 333 N HA -0.195 4.545 4.740 0.000 0.000 0.258 333 N C 0.557 176.094 175.510 0.045 0.000 1.016 333 N CA 0.567 53.673 53.050 0.094 0.000 0.747 333 N CB -0.949 37.599 38.487 0.101 0.000 0.895 333 N HN 0.602 nan 8.380 nan 0.000 0.543 334 L N -1.070 120.178 121.223 0.041 0.000 2.376 334 L HA -0.050 4.290 4.340 0.000 0.000 0.219 334 L C 1.126 177.973 176.870 -0.038 0.000 1.133 334 L CA 0.858 55.700 54.840 0.003 0.000 0.816 334 L CB -0.063 41.998 42.059 0.002 0.000 0.933 334 L HN 0.205 nan 8.230 nan 0.000 0.449 335 N N 0.214 118.897 118.700 -0.028 0.000 2.273 335 N HA 0.256 4.996 4.740 0.000 0.000 0.231 335 N C 0.537 176.087 175.510 0.067 0.000 1.134 335 N CA 0.689 53.693 53.050 -0.076 0.000 0.856 335 N CB 0.923 39.284 38.487 -0.210 0.000 1.068 335 N HN 0.296 nan 8.380 nan 0.000 0.510 336 G N -0.992 107.823 108.800 0.025 0.000 2.728 336 G HA2 0.141 4.101 3.960 0.000 0.000 0.294 336 G HA3 0.141 4.101 3.960 0.000 0.000 0.294 336 G C -0.148 174.768 174.900 0.027 0.000 1.342 336 G CA -0.537 44.564 45.100 0.003 0.000 0.866 336 G HN 0.550 nan 8.290 nan 0.000 0.534 337 G N -2.955 105.831 108.800 -0.023 0.000 2.815 337 G HA2 0.790 4.750 3.960 0.000 0.000 0.305 337 G HA3 0.790 4.750 3.960 0.000 0.000 0.305 337 G C 1.009 175.882 174.900 -0.045 0.000 1.277 337 G CA 1.101 46.199 45.100 -0.004 0.000 0.795 337 G HN 2.076 nan 8.290 nan 0.000 0.528 338 A N -0.713 122.083 122.820 -0.040 0.000 2.070 338 A HA 0.074 4.394 4.320 0.000 0.000 0.220 338 A C 2.258 179.797 177.584 -0.075 0.000 1.159 338 A CA 1.482 53.485 52.037 -0.057 0.000 0.656 338 A CB -0.581 18.364 19.000 -0.092 0.000 0.800 338 A HN 0.515 nan 8.150 nan 0.000 0.453 339 I N -0.673 119.847 120.570 -0.083 0.000 2.286 339 I HA -0.291 3.879 4.170 0.000 0.000 0.248 339 I C 2.814 178.780 176.117 -0.250 0.000 1.115 339 I CA 1.262 62.502 61.300 -0.100 0.000 1.392 339 I CB -0.130 37.849 38.000 -0.035 0.000 1.065 339 I HN 0.380 nan 8.210 nan 0.000 0.418 340 A N -0.093 122.486 122.820 -0.402 0.000 1.943 340 A HA 0.124 4.445 4.320 0.000 0.000 0.213 340 A C 2.063 179.547 177.584 -0.166 0.000 1.181 340 A CA 0.682 52.385 52.037 -0.557 0.000 0.653 340 A CB -0.270 18.416 19.000 -0.522 0.000 0.833 340 A HN 0.361 nan 8.150 nan 0.000 0.451 341 L N -1.178 119.985 121.223 -0.101 0.000 2.590 341 L HA 0.377 4.717 4.340 0.000 0.000 0.227 341 L C 1.103 177.946 176.870 -0.045 0.000 1.099 341 L CA 0.416 55.222 54.840 -0.056 0.000 0.872 341 L CB -0.105 41.919 42.059 -0.057 0.000 1.088 341 L HN 0.564 nan 8.230 nan 0.000 0.479 342 G N 0.060 108.839 108.800 -0.035 0.000 2.699 342 G HA2 -0.269 3.691 3.960 0.000 0.000 0.686 342 G HA3 -0.269 3.691 3.960 0.000 0.000 0.686 342 G C -0.671 174.259 174.900 0.049 0.000 1.301 342 G CA -0.511 44.585 45.100 -0.008 0.000 0.816 342 G HN 0.410 nan 8.290 nan 0.000 0.595 343 H N 1.393 120.419 119.070 -0.075 0.000 2.336 343 H HA 0.428 4.984 4.556 0.000 0.000 0.230 343 H C -2.297 172.996 175.328 -0.059 0.000 1.426 343 H CA -1.537 54.470 56.048 -0.069 0.000 1.359 343 H CB 1.171 30.884 29.762 -0.082 0.000 1.555 343 H HN 0.382 nan 8.280 nan 0.000 0.512 344 P HA 0.012 nan 4.420 nan 0.000 0.271 344 P C 1.363 178.558 177.300 -0.175 0.000 1.380 344 P CA -0.056 62.966 63.100 -0.129 0.000 0.992 344 P CB 0.700 32.349 31.700 -0.085 0.000 1.230 345 L N 2.773 123.806 121.223 -0.316 0.000 1.997 345 L HA -0.272 4.068 4.340 0.000 0.000 0.227 345 L C 2.704 179.500 176.870 -0.124 0.000 1.087 345 L CA 2.466 57.112 54.840 -0.324 0.000 0.797 345 L CB -1.821 40.083 42.059 -0.258 0.000 0.902 345 L HN 0.380 nan 8.230 nan 0.000 0.441 346 G N -1.049 107.696 108.800 -0.093 0.000 2.475 346 G HA2 -0.340 3.621 3.960 0.000 0.000 0.220 346 G HA3 -0.340 3.621 3.960 0.000 0.000 0.220 346 G C 1.786 176.600 174.900 -0.143 0.000 1.125 346 G CA 0.982 46.030 45.100 -0.087 0.000 0.755 346 G HN 0.598 nan 8.290 nan 0.000 0.565 347 C N 0.056 119.279 119.300 -0.129 0.000 2.512 347 C HA 0.246 4.706 4.460 0.000 0.000 0.276 347 C C 3.057 177.986 174.990 -0.101 0.000 1.368 347 C CA 1.155 60.078 59.018 -0.157 0.000 1.755 347 C CB -0.800 26.869 27.740 -0.118 0.000 2.008 347 C HN 0.295 nan 8.230 nan 0.000 0.511 348 S N 1.087 116.773 115.700 -0.023 0.000 2.383 348 S HA -0.022 4.448 4.470 0.000 0.000 0.229 348 S C 2.025 176.624 174.600 -0.001 0.000 1.030 348 S CA 1.677 59.902 58.200 0.041 0.000 1.002 348 S CB -0.787 62.551 63.200 0.230 0.000 0.829 348 S HN 0.863 nan 8.310 nan 0.000 0.467 349 G N 1.355 110.142 108.800 -0.021 0.000 2.421 349 G HA2 -0.093 3.867 3.960 0.000 0.000 0.216 349 G HA3 -0.093 3.867 3.960 0.000 0.000 0.216 349 G C 1.535 176.413 174.900 -0.037 0.000 1.171 349 G CA 0.901 45.982 45.100 -0.031 0.000 0.775 349 G HN 0.595 nan 8.290 nan 0.000 0.543 350 A N -0.008 122.760 122.820 -0.087 0.000 2.014 350 A HA 0.103 4.423 4.320 0.000 0.000 0.218 350 A C 2.367 179.903 177.584 -0.081 0.000 1.163 350 A CA 1.532 53.514 52.037 -0.092 0.000 0.652 350 A CB -0.325 18.567 19.000 -0.179 0.000 0.808 350 A HN 0.244 nan 8.150 nan 0.000 0.449 351 R N 0.804 121.257 120.500 -0.078 0.000 2.062 351 R HA -0.108 4.232 4.340 0.000 0.000 0.231 351 R C 2.075 178.348 176.300 -0.045 0.000 1.136 351 R CA 1.955 58.015 56.100 -0.067 0.000 0.948 351 R CB -0.715 29.548 30.300 -0.062 0.000 0.845 351 R HN 0.737 nan 8.270 nan 0.000 0.430 352 I N -1.368 119.188 120.570 -0.023 0.000 2.394 352 I HA -0.095 4.075 4.170 0.000 0.000 0.251 352 I C 1.810 177.914 176.117 -0.022 0.000 1.136 352 I CA 1.309 62.607 61.300 -0.003 0.000 1.425 352 I CB -0.341 37.671 38.000 0.019 0.000 1.079 352 I HN -0.121 nan 8.210 nan 0.000 0.425 353 S N 1.232 116.913 115.700 -0.033 0.000 2.368 353 S HA -0.147 4.323 4.470 0.000 0.000 0.225 353 S C 1.970 176.436 174.600 -0.224 0.000 1.030 353 S CA 2.116 60.238 58.200 -0.129 0.000 0.999 353 S CB -0.537 62.654 63.200 -0.014 0.000 0.844 353 S HN 0.583 nan 8.310 nan 0.000 0.459 354 T N 1.810 116.288 114.554 -0.126 0.000 2.708 354 T HA -0.086 4.264 4.350 0.000 0.000 0.266 354 T C 2.064 176.722 174.700 -0.070 0.000 1.037 354 T CA 1.705 63.743 62.100 -0.103 0.000 1.146 354 T CB -0.645 68.182 68.868 -0.067 0.000 0.865 354 T HN 0.411 nan 8.240 nan 0.000 0.435 355 T N 2.336 116.873 114.554 -0.029 0.000 2.777 355 T HA -0.021 4.329 4.350 0.000 0.000 0.266 355 T C 1.889 176.587 174.700 -0.003 0.000 1.040 355 T CA 0.782 62.909 62.100 0.046 0.000 1.141 355 T CB -0.428 68.498 68.868 0.097 0.000 0.868 355 T HN 0.121 nan 8.240 nan 0.000 0.444 356 L N 1.165 122.350 121.223 -0.064 0.000 1.989 356 L HA 0.017 4.357 4.340 0.000 0.000 0.211 356 L C 2.149 178.928 176.870 -0.152 0.000 1.071 356 L CA 1.632 56.413 54.840 -0.099 0.000 0.749 356 L CB -0.676 41.297 42.059 -0.144 0.000 0.890 356 L HN 0.257 nan 8.230 nan 0.000 0.431 357 I N -0.221 120.204 120.570 -0.243 0.000 2.226 357 I HA -0.322 3.848 4.170 0.000 0.000 0.245 357 I C 1.998 178.045 176.117 -0.116 0.000 1.100 357 I CA 1.681 62.845 61.300 -0.227 0.000 1.374 357 I CB -0.467 37.368 38.000 -0.275 0.000 1.057 357 I HN 0.404 nan 8.210 nan 0.000 0.413 358 N N 0.392 119.047 118.700 -0.076 0.000 2.188 358 N HA -0.016 4.724 4.740 0.000 0.000 0.184 358 N C 0.787 176.275 175.510 -0.038 0.000 1.018 358 N CA 0.576 53.605 53.050 -0.036 0.000 0.858 358 N CB -0.098 38.394 38.487 0.008 0.000 0.989 358 N HN 0.138 nan 8.380 nan 0.000 0.426 362 R N 1.739 122.213 120.500 -0.043 0.000 2.120 362 R HA -0.025 4.315 4.340 0.000 0.000 0.234 362 R C 1.303 177.579 176.300 -0.040 0.000 1.123 362 R CA 1.303 57.377 56.100 -0.043 0.000 0.975 362 R CB 0.229 30.498 30.300 -0.052 0.000 0.866 362 R HN -0.118 nan 8.270 nan 0.000 0.446 363 K N 0.432 120.808 120.400 -0.038 0.000 2.404 363 K HA -0.019 4.301 4.320 0.000 0.000 0.194 363 K C -0.133 176.446 176.600 -0.034 0.000 1.023 363 K CA 0.168 56.435 56.287 -0.032 0.000 1.094 363 K CB 0.183 32.668 32.500 -0.024 0.000 0.841 363 K HN 0.131 nan 8.250 nan 0.000 0.523 364 D N 1.263 121.638 120.400 -0.041 0.000 2.686 364 D HA -0.188 4.452 4.640 0.000 0.000 0.235 364 D C -0.584 175.680 176.300 -0.059 0.000 1.160 364 D CA 0.689 54.660 54.000 -0.048 0.000 0.645 364 D CB -0.855 39.920 40.800 -0.041 0.000 1.039 364 D HN 0.348 nan 8.370 nan 0.000 0.423 365 A N 0.334 123.115 122.820 -0.064 0.000 2.304 365 A HA 0.440 4.760 4.320 0.000 0.000 0.271 365 A C 1.244 178.745 177.584 -0.140 0.000 1.091 365 A CA 0.352 52.342 52.037 -0.079 0.000 0.812 365 A CB 0.916 19.881 19.000 -0.057 0.000 1.056 365 A HN 0.427 nan 8.150 nan 0.000 0.489 366 Q N -0.273 119.395 119.800 -0.220 0.000 2.324 366 Q HA 0.194 4.534 4.340 0.000 0.000 0.207 366 Q C -1.041 174.600 176.000 -0.599 0.000 0.928 366 Q CA 0.700 56.218 55.803 -0.475 0.000 0.890 366 Q CB 0.191 28.516 28.738 -0.688 0.000 1.001 366 Q HN 0.663 nan 8.270 nan 0.000 0.517 367 F N -0.719 119.210 119.950 -0.035 0.000 2.540 367 F HA 0.675 5.202 4.527 0.000 0.000 0.317 367 F C 0.288 176.035 175.800 -0.088 0.000 1.104 367 F CA -0.824 57.148 58.000 -0.046 0.000 0.913 367 F CB 2.188 41.149 39.000 -0.065 0.000 1.170 367 F HN -0.039 nan 8.300 nan 0.000 0.450 368 G N 2.067 110.962 108.800 0.160 0.000 2.563 368 G HA2 0.705 4.665 3.960 0.000 0.000 0.302 368 G HA3 0.705 4.665 3.960 0.000 0.000 0.302 368 G C -2.344 172.583 174.900 0.044 0.000 1.301 368 G CA -0.812 44.301 45.100 0.022 0.000 0.965 368 G HN 0.720 nan 8.290 nan 0.000 0.480 369 L N 1.024 122.184 121.223 -0.104 0.000 2.410 369 L HA 0.838 5.178 4.340 0.000 0.000 0.270 369 L C -0.228 176.724 176.870 0.137 0.000 0.983 369 L CA -0.841 54.007 54.840 0.012 0.000 0.822 369 L CB 1.975 43.975 42.059 -0.098 0.000 1.285 369 L HN 0.742 nan 8.230 nan 0.000 0.409 370 A N 3.160 126.112 122.820 0.221 0.000 2.331 370 A HA 0.814 5.134 4.320 0.000 0.000 0.320 370 A C -0.561 177.118 177.584 0.158 0.000 1.138 370 A CA -0.312 51.849 52.037 0.205 0.000 0.790 370 A CB 1.870 21.025 19.000 0.259 0.000 1.206 370 A HN 0.674 nan 8.150 nan 0.000 0.470 374 I N 1.775 122.387 120.570 0.070 0.000 2.619 374 I HA 0.594 4.764 4.170 0.000 0.000 0.292 374 I C 1.002 177.172 176.117 0.088 0.000 1.100 374 I CA -0.199 61.151 61.300 0.082 0.000 1.043 374 I CB 2.108 40.144 38.000 0.059 0.000 1.239 374 I HN 1.208 nan 8.210 nan 0.000 0.420 375 G N 5.053 113.911 108.800 0.096 0.000 2.474 375 G HA2 0.233 4.193 3.960 0.000 0.000 0.233 375 G HA3 0.233 4.193 3.960 0.000 0.000 0.233 375 G C 0.591 175.532 174.900 0.068 0.000 1.278 375 G CA -0.118 45.031 45.100 0.081 0.000 0.861 375 G HN 0.867 nan 8.290 nan 0.000 0.567 376 L N 0.031 121.290 121.223 0.060 0.000 4.040 376 L HA -0.225 4.115 4.340 0.000 0.000 0.410 376 L C 1.372 178.285 176.870 0.072 0.000 1.187 376 L CA 0.755 55.640 54.840 0.074 0.000 0.956 376 L CB -1.396 40.727 42.059 0.108 0.000 2.022 376 L HN 1.998 nan 8.230 nan 0.000 0.897 377 G N -0.078 108.763 108.800 0.068 0.000 2.545 377 G HA2 -0.180 3.780 3.960 0.000 0.000 0.279 377 G HA3 -0.180 3.780 3.960 0.000 0.000 0.279 377 G C -0.209 174.730 174.900 0.064 0.000 1.131 377 G CA 0.351 45.492 45.100 0.068 0.000 1.100 377 G HN 0.536 nan 8.290 nan 0.000 0.525 378 Q N -1.226 118.611 119.800 0.062 0.000 2.587 378 Q HA 0.807 5.147 4.340 0.000 0.000 0.293 378 Q C 0.119 176.145 176.000 0.043 0.000 1.083 378 Q CA -0.686 55.148 55.803 0.051 0.000 0.792 378 Q CB 2.486 31.252 28.738 0.047 0.000 1.484 378 Q HN 0.937 nan 8.270 nan 0.000 0.446 379 G N 0.307 109.126 108.800 0.030 0.000 2.706 379 G HA2 0.719 4.679 3.960 0.000 0.000 0.297 379 G HA3 0.719 4.679 3.960 0.000 0.000 0.297 379 G C -1.863 173.050 174.900 0.021 0.000 1.403 379 G CA -0.381 44.728 45.100 0.015 0.000 0.954 379 G HN 0.505 nan 8.290 nan 0.000 0.500 380 I N 0.402 120.984 120.570 0.020 0.000 2.802 380 I HA 0.819 4.989 4.170 0.000 0.000 0.298 380 I C -0.715 175.433 176.117 0.051 0.000 1.176 380 I CA -0.968 60.354 61.300 0.037 0.000 1.025 380 I CB 2.215 40.211 38.000 -0.006 0.000 1.243 380 I HN 0.886 nan 8.210 nan 0.000 0.424 381 A N 3.791 126.670 122.820 0.099 0.000 2.574 381 A HA 0.850 5.170 4.320 0.000 0.000 0.297 381 A C -1.255 176.396 177.584 0.111 0.000 1.062 381 A CA -0.452 51.638 52.037 0.089 0.000 0.686 381 A CB 2.011 21.041 19.000 0.050 0.000 1.285 381 A HN 0.562 nan 8.150 nan 0.000 0.403 382 T N 0.855 115.446 114.554 0.061 0.000 2.886 382 T HA 0.560 4.910 4.350 0.000 0.000 0.292 382 T C -0.861 173.723 174.700 -0.194 0.000 1.012 382 T CA -0.452 61.573 62.100 -0.126 0.000 0.982 382 T CB 1.564 70.288 68.868 -0.241 0.000 1.018 382 T HN 0.635 nan 8.240 nan 0.000 0.451 383 V N 3.696 123.447 119.914 -0.272 0.000 2.394 383 V HA 0.541 4.661 4.120 0.000 0.000 0.282 383 V C -0.807 175.130 176.094 -0.262 0.000 1.031 383 V CA -0.630 61.575 62.300 -0.160 0.000 0.881 383 V CB 0.432 32.176 31.823 -0.132 0.000 0.982 383 V HN 0.760 nan 8.190 nan 0.000 0.451 384 F N 2.632 122.608 119.950 0.045 0.000 2.458 384 F HA 0.592 5.119 4.527 -0.000 0.000 0.330 384 F C 0.345 176.223 175.800 0.131 0.000 1.082 384 F CA -0.560 57.476 58.000 0.061 0.000 0.995 384 F CB 1.659 40.676 39.000 0.029 0.000 1.170 384 F HN 0.461 nan 8.300 nan 0.000 0.478 385 E N 2.000 122.373 120.200 0.288 0.000 2.238 385 E HA 0.489 4.839 4.350 0.000 0.000 0.267 385 E C -1.197 175.426 176.600 0.039 0.000 0.887 385 E CA -0.915 55.577 56.400 0.153 0.000 0.769 385 E CB 1.351 31.161 29.700 0.183 0.000 1.187 385 E HN 0.584 nan 8.360 nan 0.000 0.416 386 R N 2.980 123.426 120.500 -0.090 0.000 2.310 386 R HA 0.272 4.612 4.340 0.000 0.000 0.324 386 R C -0.019 176.205 176.300 -0.127 0.000 0.955 386 R CA -0.607 55.445 56.100 -0.081 0.000 0.830 386 R CB 1.390 31.635 30.300 -0.091 0.000 1.154 386 R HN 0.464 nan 8.270 nan 0.000 0.458 387 V N 0.000 119.866 119.914 -0.080 0.000 2.409 387 V HA 0.000 4.120 4.120 0.000 0.000 0.244 387 V CA 0.000 62.251 62.300 -0.081 0.000 1.235 387 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 387 V HN 0.000 nan 8.190 nan 0.000 0.556