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 2dub_1_D DATA FIRST_RESID 31 DATA SEQUENCE ANFQYIITEK KGKNSSVGLI QLNRPKALNA LCNGLIEELN QALETFEEDP DATA SEQUENCE AVGAIVLTGG EKAFAAGADI KEMQNRTFQD CYSGKXXXHW DHITRIKKPV DATA SEQUENCE IAAVNGYALG GGCELAMMCD IIYAGEKAQF GQPEILLGTI PGAGGTQRLT DATA SEQUENCE RAVGKSLAME MVLTGDRISA QDAKQAGLVS KIFPVETLVE EAIQCAEKIA DATA SEQUENCE NNSKIIVAMA KESVNAAFEM TLTEGNKLEK KLFYSTFATD DRREGMSAFV DATA SEQUENCE EKRKANFKDH 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.140 177.584 -0.741 0.000 1.274 31 A CA 0.000 51.628 52.037 -0.682 0.000 0.836 31 A CB 0.000 18.500 19.000 -0.833 0.000 0.831 32 N N 0.551 118.942 118.700 -0.515 0.000 2.521 32 N HA 0.533 5.273 4.740 -0.000 0.000 0.236 32 N C -1.276 174.066 175.510 -0.280 0.000 1.067 32 N CA -0.073 52.786 53.050 -0.319 0.000 0.939 32 N CB -0.147 38.230 38.487 -0.183 0.000 1.201 32 N HN 0.297 nan 8.380 nan 0.000 0.511 33 F N 0.776 120.673 119.950 -0.088 0.000 2.396 33 F HA 0.299 4.826 4.527 -0.000 0.000 0.343 33 F C 1.746 177.447 175.800 -0.166 0.000 1.104 33 F CA -0.712 57.224 58.000 -0.107 0.000 1.161 33 F CB 1.387 40.343 39.000 -0.074 0.000 1.146 33 F HN 0.434 nan 8.300 nan 0.000 0.522 34 Q N 1.861 121.625 119.800 -0.060 0.000 2.165 34 Q HA -0.082 4.258 4.340 -0.000 0.000 0.197 34 Q C 1.036 176.754 176.000 -0.470 0.000 0.952 34 Q CA 1.343 56.896 55.803 -0.417 0.000 0.848 34 Q CB 0.071 28.297 28.738 -0.853 0.000 0.931 34 Q HN 0.764 nan 8.270 nan 0.000 0.470 35 Y N -0.212 120.100 120.300 0.021 0.000 2.458 35 Y HA 0.262 4.812 4.550 -0.000 0.000 0.254 35 Y C 1.193 177.050 175.900 -0.072 0.000 1.120 35 Y CA -0.329 57.749 58.100 -0.036 0.000 1.282 35 Y CB 0.496 38.917 38.460 -0.065 0.000 1.109 35 Y HN 0.020 nan 8.280 nan 0.000 0.526 36 I N -2.201 118.378 120.570 0.015 0.000 2.892 36 I HA 0.627 4.797 4.170 -0.000 0.000 0.306 36 I C -1.077 175.058 176.117 0.030 0.000 1.078 36 I CA -1.314 59.952 61.300 -0.057 0.000 1.032 36 I CB 2.897 40.746 38.000 -0.252 0.000 1.229 36 I HN -0.244 nan 8.210 nan 0.000 0.435 37 I N 3.271 123.864 120.570 0.039 0.000 2.410 37 I HA 0.370 4.540 4.170 -0.000 0.000 0.286 37 I C -0.023 176.161 176.117 0.113 0.000 1.009 37 I CA -0.293 61.063 61.300 0.093 0.000 1.111 37 I CB 2.166 40.207 38.000 0.068 0.000 1.262 37 I HN 0.798 nan 8.210 nan 0.000 0.443 38 T N 2.575 117.228 114.554 0.166 0.000 2.940 38 T HA 0.865 5.215 4.350 -0.000 0.000 0.288 38 T C -0.743 174.093 174.700 0.227 0.000 1.033 38 T CA -0.594 61.631 62.100 0.209 0.000 1.033 38 T CB 2.271 71.213 68.868 0.122 0.000 1.079 38 T HN 0.771 nan 8.240 nan 0.000 0.496 39 E N -0.066 120.345 120.200 0.351 0.000 2.470 39 E HA 0.341 4.691 4.350 -0.000 0.000 0.287 39 E C -1.841 174.899 176.600 0.233 0.000 1.126 39 E CA -1.200 55.353 56.400 0.255 0.000 0.902 39 E CB 0.777 30.560 29.700 0.138 0.000 1.196 39 E HN 0.558 nan 8.360 nan 0.000 0.430 40 K N 1.788 122.283 120.400 0.158 0.000 2.172 40 K HA 0.448 4.768 4.320 -0.000 0.000 0.276 40 K C -0.400 176.202 176.600 0.004 0.000 1.013 40 K CA -0.644 55.665 56.287 0.036 0.000 0.913 40 K CB 1.038 33.573 32.500 0.059 0.000 1.055 40 K HN 0.302 nan 8.250 nan 0.000 0.461 41 K N 0.736 121.110 120.400 -0.044 0.000 2.263 41 K HA 0.632 4.952 4.320 -0.000 0.000 0.249 41 K C -0.160 176.417 176.600 -0.039 0.000 1.076 41 K CA -0.707 55.563 56.287 -0.029 0.000 0.884 41 K CB 1.486 33.970 32.500 -0.026 0.000 1.394 41 K HN 0.746 nan 8.250 nan 0.000 0.476 42 G N 1.247 110.031 108.800 -0.027 0.000 2.846 42 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.660 42 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.660 42 G C -0.558 174.332 174.900 -0.016 0.000 1.464 42 G CA 0.062 45.147 45.100 -0.025 0.000 0.891 42 G HN 0.698 nan 8.290 nan 0.000 0.552 43 K N 0.830 121.224 120.400 -0.010 0.000 2.530 43 K HA 0.128 4.448 4.320 -0.000 0.000 0.280 43 K C 1.225 177.823 176.600 -0.002 0.000 1.004 43 K CA 0.975 57.260 56.287 -0.002 0.000 1.071 43 K CB -0.046 32.456 32.500 0.003 0.000 0.876 43 K HN 0.868 nan 8.250 nan 0.000 0.487 44 N N 1.834 120.535 118.700 0.002 0.000 2.708 44 N HA -0.281 4.459 4.740 -0.000 0.000 0.251 44 N C -0.561 174.950 175.510 0.001 0.000 1.123 44 N CA 1.574 54.627 53.050 0.005 0.000 0.739 44 N CB -1.943 36.550 38.487 0.009 0.000 1.113 44 N HN 1.002 nan 8.380 nan 0.000 0.561 45 S N -2.467 113.229 115.700 -0.005 0.000 3.559 45 S HA -0.265 4.205 4.470 -0.000 0.000 0.369 45 S C 1.063 175.646 174.600 -0.029 0.000 0.987 45 S CA 1.302 59.495 58.200 -0.012 0.000 1.187 45 S CB -1.745 61.459 63.200 0.007 0.000 0.914 45 S HN 0.840 nan 8.310 nan 0.000 0.480 46 S N -1.225 114.451 115.700 -0.039 0.000 2.501 46 S HA 0.378 4.848 4.470 -0.000 0.000 0.220 46 S C 0.584 175.121 174.600 -0.105 0.000 0.997 46 S CA 0.378 58.547 58.200 -0.051 0.000 0.919 46 S CB 0.200 63.382 63.200 -0.030 0.000 0.778 46 S HN 0.839 nan 8.310 nan 0.000 0.523 47 V N 2.148 121.983 119.914 -0.132 0.000 2.394 47 V HA 0.686 4.806 4.120 -0.000 0.000 0.282 47 V C 0.653 176.526 176.094 -0.369 0.000 1.031 47 V CA -0.558 61.621 62.300 -0.201 0.000 0.881 47 V CB 0.973 32.714 31.823 -0.136 0.000 0.982 47 V HN 0.381 nan 8.190 nan 0.000 0.451 48 G N 4.519 112.928 108.800 -0.652 0.000 2.329 48 G HA2 0.526 4.486 3.960 -0.000 0.000 0.309 48 G HA3 0.526 4.486 3.960 -0.000 0.000 0.309 48 G C -0.937 173.520 174.900 -0.739 0.000 1.110 48 G CA -0.333 43.854 45.100 -1.521 0.000 0.923 48 G HN 0.573 nan 8.290 nan 0.000 0.430 49 L N 4.186 125.251 121.223 -0.264 0.000 2.272 49 L HA 0.632 4.972 4.340 -0.000 0.000 0.289 49 L C -0.440 176.590 176.870 0.265 0.000 1.032 49 L CA -0.791 54.072 54.840 0.038 0.000 0.810 49 L CB 0.860 42.943 42.059 0.039 0.000 1.205 49 L HN 0.407 nan 8.230 nan 0.000 0.422 50 I N 5.055 125.756 120.570 0.218 0.000 2.362 50 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 50 I C -0.567 175.596 176.117 0.077 0.000 0.994 50 I CA -0.533 60.875 61.300 0.179 0.000 1.158 50 I CB 1.771 39.864 38.000 0.155 0.000 1.315 50 I HN 0.649 nan 8.210 nan 0.000 0.451 51 Q N 7.472 127.299 119.800 0.044 0.000 2.341 51 Q HA 0.487 4.827 4.340 -0.000 0.000 0.268 51 Q C -1.421 174.556 176.000 -0.037 0.000 1.013 51 Q CA -0.659 55.149 55.803 0.009 0.000 0.798 51 Q CB 1.509 30.267 28.738 0.034 0.000 1.253 51 Q HN 0.627 nan 8.270 nan 0.000 0.457 52 L N 3.740 124.903 121.223 -0.100 0.000 2.513 52 L HA 0.167 4.507 4.340 -0.000 0.000 0.272 52 L C 0.025 176.862 176.870 -0.054 0.000 1.187 52 L CA 0.041 54.809 54.840 -0.120 0.000 0.895 52 L CB 0.161 42.078 42.059 -0.237 0.000 1.147 52 L HN 0.707 nan 8.230 nan 0.000 0.483 53 N N 3.560 122.255 118.700 -0.008 0.000 2.790 53 N HA 0.256 4.996 4.740 -0.000 0.000 0.256 53 N C -0.718 174.833 175.510 0.069 0.000 1.409 53 N CA -0.261 52.805 53.050 0.026 0.000 0.799 53 N CB 0.480 38.987 38.487 0.032 0.000 1.170 53 N HN 0.448 nan 8.380 nan 0.000 0.507 54 R N 1.874 122.404 120.500 0.049 0.000 2.638 54 R HA 0.209 4.549 4.340 -0.000 0.000 0.269 54 R C -1.839 174.479 176.300 0.030 0.000 1.393 54 R CA -1.182 54.960 56.100 0.071 0.000 1.531 54 R CB 1.047 31.376 30.300 0.048 0.000 1.327 54 R HN 0.300 nan 8.270 nan 0.000 0.709 55 P HA -0.207 nan 4.420 nan 0.000 0.217 55 P C 0.624 177.939 177.300 0.025 0.000 1.148 55 P CA 1.276 64.391 63.100 0.025 0.000 0.828 55 P CB 0.363 32.079 31.700 0.026 0.000 0.783 56 K N -0.355 120.061 120.400 0.026 0.000 2.211 56 K HA 0.033 4.353 4.320 -0.000 0.000 0.203 56 K C 1.854 178.460 176.600 0.011 0.000 1.050 56 K CA 1.177 57.477 56.287 0.020 0.000 0.945 56 K CB -0.220 32.293 32.500 0.022 0.000 0.732 56 K HN 0.061 nan 8.250 nan 0.000 0.451 57 A N 0.672 123.496 122.820 0.006 0.000 2.460 57 A HA 0.198 4.518 4.320 -0.000 0.000 0.258 57 A C 0.492 178.066 177.584 -0.018 0.000 1.300 57 A CA -0.242 51.787 52.037 -0.013 0.000 0.913 57 A CB -0.283 18.701 19.000 -0.028 0.000 1.031 57 A HN 0.335 nan 8.150 nan 0.000 0.512 58 L N -0.306 120.918 121.223 0.001 0.000 3.742 58 L HA -0.312 4.028 4.340 -0.000 0.000 0.431 58 L C -0.058 176.809 176.870 -0.006 0.000 1.220 58 L CA 0.429 55.279 54.840 0.016 0.000 0.863 58 L CB -1.625 40.449 42.059 0.025 0.000 1.751 58 L HN 0.715 nan 8.230 nan 0.000 0.922 59 N N -2.748 115.935 118.700 -0.028 0.000 2.741 59 N HA -0.181 4.559 4.740 -0.000 0.000 0.250 59 N C 0.595 176.052 175.510 -0.090 0.000 1.115 59 N CA 1.285 54.293 53.050 -0.069 0.000 0.724 59 N CB -0.872 37.554 38.487 -0.103 0.000 1.090 59 N HN 0.699 nan 8.380 nan 0.000 0.558 60 A N 0.396 123.170 122.820 -0.077 0.000 2.566 60 A HA 0.201 4.521 4.320 -0.000 0.000 0.245 60 A C 1.004 178.515 177.584 -0.122 0.000 1.056 60 A CA 0.133 52.119 52.037 -0.085 0.000 0.757 60 A CB 0.001 18.954 19.000 -0.078 0.000 0.979 60 A HN 0.344 nan 8.150 nan 0.000 0.508 61 L N 4.409 125.567 121.223 -0.109 0.000 2.382 61 L HA 0.102 4.442 4.340 -0.000 0.000 0.259 61 L C 0.835 177.619 176.870 -0.145 0.000 1.291 61 L CA -0.635 54.127 54.840 -0.130 0.000 1.176 61 L CB -1.418 40.587 42.059 -0.090 0.000 1.373 61 L HN 0.844 nan 8.230 nan 0.000 0.426 62 C N -0.747 118.426 119.300 -0.212 0.000 2.580 62 C HA 0.178 4.638 4.460 -0.000 0.000 0.371 62 C C 1.980 176.846 174.990 -0.206 0.000 1.308 62 C CA -0.658 58.232 59.018 -0.214 0.000 2.428 62 C CB 0.440 28.008 27.740 -0.287 0.000 2.529 62 C HN 0.813 nan 8.230 nan 0.000 0.657 63 N N 0.986 119.598 118.700 -0.146 0.000 2.137 63 N HA -0.043 4.697 4.740 -0.000 0.000 0.190 63 N C 1.923 177.372 175.510 -0.102 0.000 1.017 63 N CA 2.272 55.261 53.050 -0.103 0.000 0.859 63 N CB -0.348 38.100 38.487 -0.065 0.000 1.002 63 N HN 0.962 nan 8.380 nan 0.000 0.428 64 G N 0.278 108.995 108.800 -0.139 0.000 2.402 64 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 64 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 64 G C 1.327 176.216 174.900 -0.018 0.000 1.162 64 G CA 0.794 45.884 45.100 -0.016 0.000 0.777 64 G HN 0.339 nan 8.290 nan 0.000 0.539 65 L N 1.084 122.114 121.223 -0.322 0.000 2.046 65 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 65 L C 2.441 179.237 176.870 -0.123 0.000 1.077 65 L CA 1.281 56.009 54.840 -0.187 0.000 0.747 65 L CB -0.818 41.037 42.059 -0.340 0.000 0.896 65 L HN 0.104 nan 8.230 nan 0.000 0.432 66 I N 0.122 120.615 120.570 -0.128 0.000 2.226 66 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 66 I C 2.594 178.658 176.117 -0.089 0.000 1.100 66 I CA 1.230 62.472 61.300 -0.096 0.000 1.374 66 I CB -1.124 36.830 38.000 -0.077 0.000 1.057 66 I HN 0.438 nan 8.210 nan 0.000 0.413 67 E N 0.546 120.706 120.200 -0.067 0.000 2.110 67 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 67 E C 2.080 178.636 176.600 -0.073 0.000 0.988 67 E CA 1.089 57.456 56.400 -0.054 0.000 0.804 67 E CB 0.128 29.825 29.700 -0.006 0.000 0.745 67 E HN 0.512 nan 8.360 nan 0.000 0.458 68 E N 0.215 120.358 120.200 -0.096 0.000 2.072 68 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 68 E C 2.188 178.508 176.600 -0.465 0.000 0.982 68 E CA 0.537 56.754 56.400 -0.305 0.000 0.803 68 E CB -0.071 29.390 29.700 -0.399 0.000 0.755 68 E HN 0.152 nan 8.360 nan 0.000 0.453 69 L N 2.071 123.115 121.223 -0.298 0.000 2.012 69 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 69 L C 1.607 178.388 176.870 -0.149 0.000 1.073 69 L CA 1.798 56.504 54.840 -0.223 0.000 0.748 69 L CB -0.511 41.468 42.059 -0.134 0.000 0.891 69 L HN -0.026 nan 8.230 nan 0.000 0.431 70 N N -0.472 118.143 118.700 -0.142 0.000 2.166 70 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 70 N C 1.875 177.278 175.510 -0.179 0.000 1.019 70 N CA 1.376 54.314 53.050 -0.187 0.000 0.856 70 N CB -0.235 38.047 38.487 -0.341 0.000 0.993 70 N HN 0.558 nan 8.380 nan 0.000 0.426 71 Q N 0.239 119.960 119.800 -0.132 0.000 2.020 71 Q HA 0.012 4.352 4.340 -0.000 0.000 0.202 71 Q C 2.068 178.060 176.000 -0.014 0.000 0.982 71 Q CA 1.676 57.465 55.803 -0.024 0.000 0.838 71 Q CB -0.171 28.653 28.738 0.144 0.000 0.899 71 Q HN 0.400 nan 8.270 nan 0.000 0.423 72 A N 0.549 123.303 122.820 -0.110 0.000 1.908 72 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 72 A C 2.033 179.537 177.584 -0.133 0.000 1.181 72 A CA 1.323 53.248 52.037 -0.186 0.000 0.627 72 A CB -0.806 18.026 19.000 -0.281 0.000 0.818 72 A HN 0.352 nan 8.150 nan 0.000 0.445 73 L N -0.988 120.239 121.223 0.008 0.000 2.017 73 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 73 L C 2.754 179.718 176.870 0.157 0.000 1.073 73 L CA 1.415 56.342 54.840 0.144 0.000 0.745 73 L CB -0.546 41.623 42.059 0.185 0.000 0.894 73 L HN 0.291 nan 8.230 nan 0.000 0.432 74 E N -0.182 120.092 120.200 0.123 0.000 2.085 74 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 74 E C 2.199 178.849 176.600 0.083 0.000 0.994 74 E CA 1.738 58.213 56.400 0.125 0.000 0.801 74 E CB -0.387 29.355 29.700 0.069 0.000 0.743 74 E HN 0.405 nan 8.360 nan 0.000 0.453 75 T N 0.864 115.429 114.554 0.018 0.000 2.674 75 T HA -0.131 4.219 4.350 -0.000 0.000 0.265 75 T C 1.592 176.337 174.700 0.075 0.000 1.039 75 T CA 1.092 63.182 62.100 -0.018 0.000 1.150 75 T CB -0.343 68.442 68.868 -0.140 0.000 0.864 75 T HN 0.064 nan 8.240 nan 0.000 0.427 76 F N 1.449 121.437 119.950 0.065 0.000 2.216 76 F HA 0.026 4.553 4.527 -0.000 0.000 0.300 76 F C 2.408 178.234 175.800 0.043 0.000 1.085 76 F CA 0.642 58.672 58.000 0.050 0.000 1.326 76 F CB -0.803 38.225 39.000 0.047 0.000 1.027 76 F HN 0.219 nan 8.300 nan 0.000 0.497 77 E N 0.684 121.027 120.200 0.238 0.000 2.072 77 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 77 E C 1.673 178.340 176.600 0.113 0.000 0.985 77 E CA 1.631 58.119 56.400 0.147 0.000 0.801 77 E CB -0.254 29.521 29.700 0.124 0.000 0.750 77 E HN 0.430 nan 8.360 nan 0.000 0.452 78 E N 0.222 120.487 120.200 0.109 0.000 2.481 78 E HA -0.040 4.310 4.350 -0.000 0.000 0.195 78 E C -0.216 176.435 176.600 0.085 0.000 1.047 78 E CA 0.192 56.641 56.400 0.082 0.000 0.867 78 E CB 0.140 29.879 29.700 0.065 0.000 0.858 78 E HN 0.168 nan 8.360 nan 0.000 0.513 79 D N 0.862 121.335 120.400 0.121 0.000 2.365 79 D HA 0.043 4.683 4.640 -0.000 0.000 0.237 79 D C -1.869 174.484 176.300 0.088 0.000 1.190 79 D CA -2.470 51.602 54.000 0.119 0.000 0.867 79 D CB 1.266 42.184 40.800 0.196 0.000 1.050 79 D HN -0.144 nan 8.370 nan 0.000 0.491 80 P HA -0.085 nan 4.420 nan 0.000 0.221 80 P C 0.763 178.087 177.300 0.039 0.000 1.145 80 P CA 0.798 63.926 63.100 0.047 0.000 0.795 80 P CB 0.285 32.009 31.700 0.039 0.000 0.775 81 A N -1.149 121.697 122.820 0.044 0.000 2.119 81 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 81 A C 0.947 178.538 177.584 0.012 0.000 1.152 81 A CA 0.536 52.592 52.037 0.030 0.000 0.708 81 A CB -0.571 18.451 19.000 0.036 0.000 0.805 81 A HN 0.042 nan 8.150 nan 0.000 0.460 82 V N -0.031 119.892 119.914 0.015 0.000 2.383 82 V HA 0.484 4.604 4.120 -0.000 0.000 0.275 82 V C 1.397 177.475 176.094 -0.027 0.000 1.036 82 V CA 0.366 62.646 62.300 -0.034 0.000 0.889 82 V CB 1.102 32.897 31.823 -0.046 0.000 0.985 82 V HN 0.345 nan 8.190 nan 0.000 0.459 83 G N 3.177 111.948 108.800 -0.049 0.000 2.784 83 G HA2 0.566 4.526 3.960 -0.000 0.000 0.208 83 G HA3 0.566 4.526 3.960 -0.000 0.000 0.208 83 G C 0.313 175.182 174.900 -0.052 0.000 1.120 83 G CA 0.744 45.820 45.100 -0.039 0.000 0.774 83 G HN 0.972 nan 8.290 nan 0.000 0.528 84 A N -0.444 122.328 122.820 -0.082 0.000 2.594 84 A HA 0.742 5.061 4.320 -0.000 0.000 0.295 84 A C -1.596 175.908 177.584 -0.134 0.000 1.071 84 A CA -0.564 51.422 52.037 -0.085 0.000 0.685 84 A CB 1.213 20.166 19.000 -0.078 0.000 1.285 84 A HN 0.099 nan 8.150 nan 0.000 0.405 85 I N 0.979 121.488 120.570 -0.101 0.000 2.493 85 I HA 0.534 4.704 4.170 -0.000 0.000 0.298 85 I C -0.737 175.339 176.117 -0.068 0.000 0.998 85 I CA -1.031 60.200 61.300 -0.114 0.000 1.137 85 I CB 2.110 40.106 38.000 -0.006 0.000 1.310 85 I HN 0.314 nan 8.210 nan 0.000 0.445 86 V N 6.397 126.274 119.914 -0.063 0.000 2.409 86 V HA 0.373 4.493 4.120 -0.000 0.000 0.291 86 V C -0.548 175.580 176.094 0.056 0.000 1.020 86 V CA -0.628 61.662 62.300 -0.017 0.000 0.848 86 V CB 1.773 33.577 31.823 -0.032 0.000 0.990 86 V HN 0.386 nan 8.190 nan 0.000 0.430 87 L N 5.375 126.663 121.223 0.109 0.000 2.296 87 L HA 0.878 5.218 4.340 -0.000 0.000 0.286 87 L C -0.132 176.913 176.870 0.292 0.000 1.023 87 L CA 0.889 55.834 54.840 0.174 0.000 0.812 87 L CB 1.789 43.973 42.059 0.209 0.000 1.223 87 L HN 0.771 nan 8.230 nan 0.000 0.421 88 T N 2.239 116.914 114.554 0.201 0.000 2.787 88 T HA 0.847 5.197 4.350 -0.000 0.000 0.297 88 T C -0.310 174.395 174.700 0.008 0.000 1.221 88 T CA 0.042 62.296 62.100 0.257 0.000 1.006 88 T CB 1.337 70.319 68.868 0.190 0.000 1.328 88 T HN 0.826 nan 8.240 nan 0.000 0.509 89 G N -0.107 108.720 108.800 0.045 0.000 3.302 89 G HA2 0.697 4.657 3.960 -0.000 0.000 0.170 89 G HA3 0.697 4.657 3.960 -0.000 0.000 0.170 89 G C 0.356 175.268 174.900 0.019 0.000 1.119 89 G CA 0.067 45.123 45.100 -0.074 0.000 0.826 89 G HN 0.979 nan 8.290 nan 0.000 0.646 90 G N -1.314 107.500 108.800 0.023 0.000 2.537 90 G HA2 0.418 4.378 3.960 -0.000 0.000 0.297 90 G HA3 0.418 4.378 3.960 -0.000 0.000 0.297 90 G C 0.561 175.490 174.900 0.049 0.000 1.310 90 G CA 0.559 45.680 45.100 0.035 0.000 1.027 90 G HN 0.581 nan 8.290 nan 0.000 0.505 91 E N -0.998 119.223 120.200 0.034 0.000 2.230 91 E HA 0.016 4.366 4.350 -0.000 0.000 0.192 91 E C 1.867 178.467 176.600 -0.000 0.000 0.987 91 E CA 0.604 57.018 56.400 0.024 0.000 0.841 91 E CB 0.017 29.728 29.700 0.018 0.000 0.783 91 E HN 0.425 nan 8.360 nan 0.000 0.481 92 K N -0.365 120.040 120.400 0.008 0.000 2.323 92 K HA 0.204 4.524 4.320 -0.000 0.000 0.197 92 K C -0.442 176.166 176.600 0.012 0.000 1.043 92 K CA 0.593 56.873 56.287 -0.013 0.000 0.997 92 K CB 0.833 33.353 32.500 0.032 0.000 0.807 92 K HN 0.100 nan 8.250 nan 0.000 0.497 93 A N 0.052 122.913 122.820 0.068 0.000 2.491 93 A HA 0.278 4.598 4.320 -0.000 0.000 0.293 93 A C -0.453 177.206 177.584 0.125 0.000 1.047 93 A CA -0.711 51.405 52.037 0.132 0.000 0.735 93 A CB 0.311 19.428 19.000 0.194 0.000 1.281 93 A HN 0.147 nan 8.150 nan 0.000 0.398 94 F N 2.775 122.724 119.950 -0.002 0.000 2.118 94 F HA 0.490 5.017 4.527 -0.000 0.000 0.293 94 F C 0.886 176.690 175.800 0.006 0.000 1.102 94 F CA 1.559 59.555 58.000 -0.006 0.000 1.247 94 F CB 0.239 39.218 39.000 -0.035 0.000 1.017 94 F HN 1.108 nan 8.300 nan 0.000 0.475 95 A N -0.717 122.171 122.820 0.112 0.000 2.508 95 A HA 0.607 4.927 4.320 -0.000 0.000 0.297 95 A C 0.182 177.814 177.584 0.081 0.000 1.036 95 A CA -0.136 51.903 52.037 0.003 0.000 0.957 95 A CB -0.216 18.733 19.000 -0.084 0.000 1.428 95 A HN 0.578 nan 8.150 nan 0.000 0.393 96 A N 1.153 123.993 122.820 0.032 0.000 2.239 96 A HA 0.526 4.846 4.320 -0.000 0.000 0.209 96 A C 1.446 179.013 177.584 -0.029 0.000 1.171 96 A CA 1.734 53.764 52.037 -0.011 0.000 0.768 96 A CB -0.445 18.512 19.000 -0.071 0.000 0.790 96 A HN 2.800 nan 8.150 nan 0.000 0.478 97 G N -2.988 105.806 108.800 -0.010 0.000 2.361 97 G HA2 0.527 4.487 3.960 -0.000 0.000 0.331 97 G HA3 0.527 4.487 3.960 -0.000 0.000 0.331 97 G C -0.159 174.724 174.900 -0.028 0.000 1.324 97 G CA -0.379 44.713 45.100 -0.013 0.000 0.984 97 G HN 1.190 nan 8.290 nan 0.000 0.586 98 A N -0.635 122.170 122.820 -0.025 0.000 2.292 98 A HA 0.589 4.909 4.320 -0.000 0.000 0.265 98 A C 0.337 177.891 177.584 -0.049 0.000 1.133 98 A CA 0.577 52.591 52.037 -0.038 0.000 0.807 98 A CB 0.302 19.286 19.000 -0.027 0.000 1.102 98 A HN 0.822 nan 8.150 nan 0.000 0.502 99 D N 0.315 120.680 120.400 -0.059 0.000 2.428 99 D HA 0.245 4.885 4.640 -0.000 0.000 0.221 99 D C 0.770 177.044 176.300 -0.044 0.000 1.123 99 D CA -0.489 53.475 54.000 -0.061 0.000 0.869 99 D CB 0.362 41.113 40.800 -0.081 0.000 1.032 99 D HN 0.226 nan 8.370 nan 0.000 0.506 100 I N 3.991 124.539 120.570 -0.036 0.000 2.226 100 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 100 I C 2.094 178.197 176.117 -0.023 0.000 1.100 100 I CA 1.169 62.454 61.300 -0.026 0.000 1.374 100 I CB -0.771 37.215 38.000 -0.024 0.000 1.057 100 I HN 0.321 nan 8.210 nan 0.000 0.413 101 K N 0.852 121.236 120.400 -0.026 0.000 2.160 101 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 101 K C 1.977 178.564 176.600 -0.021 0.000 1.047 101 K CA 1.114 57.388 56.287 -0.021 0.000 0.930 101 K CB -0.362 32.124 32.500 -0.022 0.000 0.720 101 K HN 0.390 nan 8.250 nan 0.000 0.450 102 E N -0.118 120.065 120.200 -0.029 0.000 2.208 102 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 102 E C 1.555 178.142 176.600 -0.021 0.000 0.988 102 E CA 1.141 57.524 56.400 -0.029 0.000 0.828 102 E CB 0.076 29.750 29.700 -0.043 0.000 0.763 102 E HN 0.453 nan 8.360 nan 0.000 0.478 103 M N -1.129 118.460 119.600 -0.018 0.000 2.367 103 M HA 0.154 4.634 4.480 -0.000 0.000 0.256 103 M C 1.988 178.287 176.300 -0.002 0.000 1.091 103 M CA 0.124 55.418 55.300 -0.010 0.000 1.049 103 M CB 0.109 32.704 32.600 -0.009 0.000 1.406 103 M HN -0.149 nan 8.290 nan 0.000 0.498 104 Q N 2.301 122.098 119.800 -0.004 0.000 2.217 104 Q HA -0.193 4.147 4.340 -0.000 0.000 0.209 104 Q C 0.945 176.948 176.000 0.005 0.000 0.988 104 Q CA 2.162 57.965 55.803 0.000 0.000 0.878 104 Q CB -0.198 28.538 28.738 -0.004 0.000 0.909 104 Q HN 0.583 nan 8.270 nan 0.000 0.424 105 N N -0.098 118.604 118.700 0.004 0.000 2.236 105 N HA 0.061 4.801 4.740 -0.000 0.000 0.196 105 N C -0.352 175.165 175.510 0.012 0.000 1.114 105 N CA 0.038 53.093 53.050 0.008 0.000 0.859 105 N CB 0.352 38.841 38.487 0.004 0.000 0.982 105 N HN 0.109 nan 8.380 nan 0.000 0.493 106 R N 1.256 121.763 120.500 0.012 0.000 2.641 106 R HA 0.160 4.500 4.340 -0.000 0.000 0.269 106 R C 0.999 177.319 176.300 0.034 0.000 1.074 106 R CA 0.172 56.281 56.100 0.015 0.000 1.133 106 R CB 0.039 30.343 30.300 0.008 0.000 1.029 106 R HN 0.153 nan 8.270 nan 0.000 0.488 107 T N -2.602 111.976 114.554 0.041 0.000 2.938 107 T HA 0.287 4.637 4.350 -0.000 0.000 0.285 107 T C 1.045 175.811 174.700 0.111 0.000 1.028 107 T CA -0.788 61.360 62.100 0.080 0.000 1.005 107 T CB 0.715 69.629 68.868 0.077 0.000 1.157 107 T HN 0.402 nan 8.240 nan 0.000 0.550 108 F N 1.531 121.499 119.950 0.029 0.000 2.095 108 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 108 F C 2.485 178.327 175.800 0.071 0.000 1.104 108 F CA 1.653 59.679 58.000 0.045 0.000 1.232 108 F CB -0.753 38.264 39.000 0.028 0.000 0.987 108 F HN 0.603 nan 8.300 nan 0.000 0.475 109 Q N 0.525 120.286 119.800 -0.065 0.000 2.181 109 Q HA -0.191 4.149 4.340 -0.000 0.000 0.205 109 Q C 1.864 177.787 176.000 -0.128 0.000 0.980 109 Q CA 1.857 57.570 55.803 -0.150 0.000 0.862 109 Q CB -0.466 28.285 28.738 0.021 0.000 0.905 109 Q HN 0.432 nan 8.270 nan 0.000 0.429 110 D N -0.557 119.801 120.400 -0.070 0.000 2.078 110 D HA -0.144 4.496 4.640 -0.000 0.000 0.193 110 D C 1.853 178.098 176.300 -0.092 0.000 0.990 110 D CA 1.076 55.043 54.000 -0.055 0.000 0.827 110 D CB -0.552 40.234 40.800 -0.023 0.000 0.975 110 D HN 0.254 nan 8.370 nan 0.000 0.451 111 C N 0.237 119.472 119.300 -0.108 0.000 2.393 111 C HA -0.202 4.258 4.460 -0.000 0.000 0.276 111 C C 2.529 177.411 174.990 -0.180 0.000 1.215 111 C CA 0.384 59.332 59.018 -0.116 0.000 1.743 111 C CB -1.134 26.566 27.740 -0.067 0.000 2.044 111 C HN 0.346 nan 8.230 nan 0.000 0.464 112 Y N 1.195 121.251 120.300 -0.406 0.000 2.060 112 Y HA -0.136 4.414 4.550 -0.000 0.000 0.276 112 Y C 2.471 178.248 175.900 -0.205 0.000 1.127 112 Y CA 2.103 59.993 58.100 -0.350 0.000 1.104 112 Y CB -0.522 37.606 38.460 -0.554 0.000 0.983 112 Y HN 0.141 nan 8.280 nan 0.000 0.483 113 S N -0.049 115.621 115.700 -0.050 0.000 3.110 113 S HA 0.122 4.592 4.470 -0.000 0.000 0.253 113 S C 0.919 175.468 174.600 -0.084 0.000 1.074 113 S CA 0.672 58.844 58.200 -0.046 0.000 1.201 113 S CB -0.980 62.221 63.200 0.002 0.000 0.889 113 S HN 0.656 nan 8.310 nan 0.000 0.490 114 G N -0.554 108.167 108.800 -0.131 0.000 3.941 114 G HA2 0.419 4.379 3.960 -0.000 0.000 0.222 114 G HA3 0.419 4.379 3.960 -0.000 0.000 0.222 114 G C 0.198 175.031 174.900 -0.112 0.000 1.118 114 G CA 0.342 45.382 45.100 -0.100 0.000 0.880 114 G HN 0.705 nan 8.290 nan 0.000 0.546 120 W N 1.171 122.476 121.300 0.009 0.000 2.425 120 W HA 0.126 4.786 4.660 -0.000 0.000 0.277 120 W C 1.558 178.097 176.519 0.033 0.000 1.231 120 W CA 1.598 58.952 57.345 0.013 0.000 1.248 120 W CB -0.027 29.434 29.460 0.002 0.000 1.117 120 W HN 0.958 nan 8.180 nan 0.000 0.568 121 D N -2.928 117.494 120.400 0.037 0.000 2.340 121 D HA -0.058 4.582 4.640 -0.000 0.000 0.217 121 D C 1.597 177.922 176.300 0.042 0.000 1.081 121 D CA 0.654 54.673 54.000 0.031 0.000 0.842 121 D CB -1.313 39.492 40.800 0.008 0.000 0.934 121 D HN 0.506 nan 8.370 nan 0.000 0.511 122 H N 1.009 120.076 119.070 -0.004 0.000 2.390 122 H HA -0.163 4.393 4.556 -0.000 0.000 0.298 122 H C 1.813 177.146 175.328 0.008 0.000 1.106 122 H CA 1.378 57.426 56.048 0.000 0.000 1.297 122 H CB -0.088 29.672 29.762 -0.003 0.000 1.375 122 H HN 0.369 nan 8.280 nan 0.000 0.509 123 I N 1.647 122.252 120.570 0.059 0.000 2.502 123 I HA -0.251 3.919 4.170 -0.000 0.000 0.258 123 I C 2.078 178.165 176.117 -0.050 0.000 1.172 123 I CA 1.871 63.187 61.300 0.027 0.000 1.430 123 I CB -0.173 37.867 38.000 0.066 0.000 1.086 123 I HN 0.400 nan 8.210 nan 0.000 0.440 124 T N -2.928 111.583 114.554 -0.072 0.000 3.113 124 T HA -0.002 4.348 4.350 -0.000 0.000 0.256 124 T C 1.728 176.367 174.700 -0.102 0.000 1.131 124 T CA 0.331 62.392 62.100 -0.066 0.000 1.074 124 T CB -0.215 68.627 68.868 -0.044 0.000 0.944 124 T HN 0.297 nan 8.240 nan 0.000 0.516 125 R N 0.135 120.512 120.500 -0.204 0.000 2.280 125 R HA 0.345 4.685 4.340 -0.000 0.000 0.195 125 R C 0.140 176.337 176.300 -0.171 0.000 0.935 125 R CA -0.081 55.891 56.100 -0.214 0.000 1.033 125 R CB 0.029 30.122 30.300 -0.344 0.000 0.964 125 R HN 0.346 nan 8.270 nan 0.000 0.489 126 I N 1.843 122.323 120.570 -0.151 0.000 2.533 126 I HA -0.055 4.115 4.170 -0.000 0.000 0.284 126 I C 1.149 177.249 176.117 -0.027 0.000 1.109 126 I CA 0.503 61.768 61.300 -0.058 0.000 1.412 126 I CB 0.996 38.992 38.000 -0.008 0.000 1.396 126 I HN 0.109 nan 8.210 nan 0.000 0.543 127 K N 4.730 125.125 120.400 -0.009 0.000 2.186 127 K HA 0.029 4.348 4.320 -0.000 0.000 0.202 127 K C 0.464 177.063 176.600 -0.002 0.000 1.052 127 K CA 0.493 56.777 56.287 -0.005 0.000 0.965 127 K CB 0.211 32.711 32.500 0.000 0.000 0.746 127 K HN 0.493 nan 8.250 nan 0.000 0.457 128 K N 1.896 122.300 120.400 0.007 0.000 2.237 128 K HA 0.147 4.467 4.320 -0.000 0.000 0.270 128 K C -2.553 174.044 176.600 -0.005 0.000 1.015 128 K CA -1.902 54.385 56.287 0.001 0.000 0.949 128 K CB 0.265 32.771 32.500 0.010 0.000 0.976 128 K HN -0.153 nan 8.250 nan 0.000 0.472 129 P HA 0.014 nan 4.420 nan 0.000 0.269 129 P C -0.968 176.317 177.300 -0.024 0.000 1.209 129 P CA -0.186 62.900 63.100 -0.023 0.000 0.776 129 P CB 0.584 32.262 31.700 -0.036 0.000 0.876 130 V N 4.668 124.571 119.914 -0.019 0.000 2.483 130 V HA 0.397 4.517 4.120 -0.000 0.000 0.297 130 V C 0.165 176.240 176.094 -0.032 0.000 1.027 130 V CA -0.442 61.852 62.300 -0.010 0.000 0.855 130 V CB 1.548 33.386 31.823 0.024 0.000 0.995 130 V HN 0.387 nan 8.190 nan 0.000 0.424 131 I N 3.664 124.199 120.570 -0.058 0.000 2.377 131 I HA 0.711 4.881 4.170 -0.000 0.000 0.293 131 I C 0.445 176.534 176.117 -0.046 0.000 0.987 131 I CA -0.551 60.680 61.300 -0.116 0.000 1.185 131 I CB 1.896 39.755 38.000 -0.234 0.000 1.341 131 I HN 0.689 nan 8.210 nan 0.000 0.455 132 A N 5.230 128.025 122.820 -0.041 0.000 2.260 132 A HA 0.762 5.082 4.320 -0.000 0.000 0.314 132 A C -0.004 177.583 177.584 0.004 0.000 1.257 132 A CA -0.494 51.550 52.037 0.012 0.000 0.871 132 A CB 0.712 19.660 19.000 -0.087 0.000 1.166 132 A HN 0.794 nan 8.150 nan 0.000 0.522 133 A N 3.344 126.225 122.820 0.101 0.000 2.582 133 A HA 0.541 4.861 4.320 -0.000 0.000 0.336 133 A C -0.277 177.385 177.584 0.131 0.000 1.445 133 A CA -0.322 51.801 52.037 0.144 0.000 0.997 133 A CB -0.188 18.905 19.000 0.155 0.000 1.148 133 A HN 0.815 nan 8.150 nan 0.000 0.514 134 V N 3.999 123.914 119.914 0.002 0.000 2.389 134 V HA 0.184 4.304 4.120 -0.000 0.000 0.264 134 V C -0.072 176.024 176.094 0.003 0.000 1.049 134 V CA -0.432 61.797 62.300 -0.118 0.000 0.932 134 V CB 0.469 32.100 31.823 -0.320 0.000 1.011 134 V HN 0.789 nan 8.190 nan 0.000 0.475 135 N N 3.505 122.243 118.700 0.063 0.000 2.342 135 N HA 0.658 5.398 4.740 -0.000 0.000 0.293 135 N C 0.487 175.978 175.510 -0.031 0.000 1.026 135 N CA 1.016 54.081 53.050 0.024 0.000 0.857 135 N CB 2.087 40.611 38.487 0.061 0.000 1.256 135 N HN 0.889 nan 8.380 nan 0.000 0.484 136 G N 1.620 110.342 108.800 -0.129 0.000 2.547 136 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.271 136 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.271 136 G C -0.772 173.954 174.900 -0.290 0.000 1.209 136 G CA -0.104 44.840 45.100 -0.261 0.000 0.959 136 G HN 0.508 nan 8.290 nan 0.000 0.563 137 Y N 1.333 121.593 120.300 -0.066 0.000 2.442 137 Y HA 0.453 5.003 4.550 -0.000 0.000 0.330 137 Y C 1.069 176.923 175.900 -0.077 0.000 1.129 137 Y CA 0.388 58.434 58.100 -0.089 0.000 1.365 137 Y CB 1.184 39.622 38.460 -0.037 0.000 1.233 137 Y HN 1.140 nan 8.280 nan 0.000 0.529 138 A N 6.005 128.816 122.820 -0.015 0.000 3.082 138 A HA 0.621 4.941 4.320 -0.000 0.000 0.328 138 A C -1.136 176.465 177.584 0.028 0.000 1.089 138 A CA -0.550 51.474 52.037 -0.022 0.000 0.802 138 A CB -0.415 18.332 19.000 -0.422 0.000 1.138 138 A HN 0.713 nan 8.150 nan 0.000 0.474 139 L N 0.923 122.196 121.223 0.085 0.000 2.330 139 L HA 0.827 5.167 4.340 -0.000 0.000 0.271 139 L C 1.352 178.257 176.870 0.059 0.000 1.013 139 L CA -0.247 54.632 54.840 0.064 0.000 0.816 139 L CB 1.419 43.487 42.059 0.015 0.000 1.287 139 L HN 0.872 nan 8.230 nan 0.000 0.435 140 G N 1.616 110.448 108.800 0.054 0.000 2.651 140 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.315 140 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.315 140 G C 0.930 175.864 174.900 0.056 0.000 1.258 140 G CA 0.528 45.653 45.100 0.042 0.000 1.002 140 G HN 1.065 nan 8.290 nan 0.000 0.551 141 G N 0.330 109.153 108.800 0.039 0.000 2.475 141 G HA2 0.137 4.097 3.960 -0.000 0.000 0.220 141 G HA3 0.137 4.097 3.960 -0.000 0.000 0.220 141 G C 1.844 176.795 174.900 0.084 0.000 1.125 141 G CA 2.041 47.167 45.100 0.044 0.000 0.755 141 G HN 1.756 nan 8.290 nan 0.000 0.565 142 G N -0.266 108.597 108.800 0.104 0.000 2.408 142 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 142 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 142 G C 1.930 176.996 174.900 0.277 0.000 1.150 142 G CA 1.262 46.487 45.100 0.208 0.000 0.776 142 G HN 0.494 nan 8.290 nan 0.000 0.542 143 C N 0.527 119.936 119.300 0.183 0.000 2.446 143 C HA 0.066 4.526 4.460 -0.000 0.000 0.277 143 C C 2.768 177.853 174.990 0.158 0.000 1.275 143 C CA 1.407 60.543 59.018 0.197 0.000 1.727 143 C CB -0.829 27.026 27.740 0.193 0.000 2.010 143 C HN 0.605 nan 8.230 nan 0.000 0.486 144 E N 0.107 120.377 120.200 0.117 0.000 2.110 144 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 144 E C 1.930 178.585 176.600 0.090 0.000 0.988 144 E CA 1.265 57.711 56.400 0.077 0.000 0.804 144 E CB -0.292 29.439 29.700 0.053 0.000 0.745 144 E HN 0.617 nan 8.360 nan 0.000 0.458 145 L N 0.980 122.292 121.223 0.147 0.000 2.046 145 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 145 L C 2.210 179.204 176.870 0.207 0.000 1.077 145 L CA 2.000 56.950 54.840 0.184 0.000 0.747 145 L CB -0.577 41.630 42.059 0.246 0.000 0.896 145 L HN 0.025 nan 8.230 nan 0.000 0.432 146 A N -0.646 122.298 122.820 0.207 0.000 1.933 146 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 146 A C 2.271 179.866 177.584 0.017 0.000 1.175 146 A CA 2.078 54.125 52.037 0.016 0.000 0.628 146 A CB -0.608 18.280 19.000 -0.188 0.000 0.814 146 A HN 0.553 nan 8.150 nan 0.000 0.444 147 M N -1.435 118.181 119.600 0.028 0.000 2.476 147 M HA 0.009 4.489 4.480 -0.000 0.000 0.262 147 M C 2.041 178.319 176.300 -0.036 0.000 1.079 147 M CA 0.987 56.273 55.300 -0.025 0.000 1.104 147 M CB -0.267 32.312 32.600 -0.034 0.000 1.409 147 M HN 0.419 nan 8.290 nan 0.000 0.467 148 M N -0.921 118.680 119.600 0.001 0.000 2.419 148 M HA -0.046 4.434 4.480 -0.000 0.000 0.264 148 M C 0.690 176.989 176.300 -0.002 0.000 1.082 148 M CA 0.215 55.511 55.300 -0.007 0.000 1.119 148 M CB -0.025 32.587 32.600 0.020 0.000 1.398 148 M HN 0.232 nan 8.290 nan 0.000 0.453 149 C N 1.471 120.779 119.300 0.014 0.000 2.657 149 C HA -0.008 4.452 4.460 -0.000 0.000 0.404 149 C C 1.702 176.685 174.990 -0.011 0.000 1.291 149 C CA -0.880 58.145 59.018 0.012 0.000 2.218 149 C CB 0.323 28.077 27.740 0.023 0.000 2.687 149 C HN 0.516 nan 8.230 nan 0.000 0.634 150 D N 0.604 120.997 120.400 -0.011 0.000 2.117 150 D HA 0.034 4.674 4.640 -0.000 0.000 0.198 150 D C 0.368 176.660 176.300 -0.013 0.000 0.982 150 D CA 1.533 55.529 54.000 -0.007 0.000 0.828 150 D CB 0.198 40.994 40.800 -0.007 0.000 0.967 150 D HN 0.510 nan 8.370 nan 0.000 0.464 151 I N 0.346 120.892 120.570 -0.039 0.000 2.730 151 I HA 0.332 4.502 4.170 -0.000 0.000 0.298 151 I C -0.625 175.459 176.117 -0.054 0.000 1.089 151 I CA -0.720 60.553 61.300 -0.046 0.000 1.041 151 I CB 3.057 40.990 38.000 -0.110 0.000 1.235 151 I HN -0.304 nan 8.210 nan 0.000 0.423 152 I N 4.693 125.276 120.570 0.020 0.000 2.466 152 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 152 I C -1.429 174.861 176.117 0.289 0.000 1.026 152 I CA -0.731 60.606 61.300 0.062 0.000 1.078 152 I CB 1.716 39.721 38.000 0.007 0.000 1.249 152 I HN 0.324 nan 8.210 nan 0.000 0.429 153 Y N 4.076 124.416 120.300 0.066 0.000 2.377 153 Y HA 0.715 5.265 4.550 -0.000 0.000 0.339 153 Y C 0.276 176.253 175.900 0.128 0.000 1.011 153 Y CA -1.575 56.602 58.100 0.130 0.000 1.093 153 Y CB 2.148 40.752 38.460 0.240 0.000 1.201 153 Y HN 0.555 nan 8.280 nan 0.000 0.455 154 A N 1.934 124.898 122.820 0.241 0.000 2.350 154 A HA 0.770 5.090 4.320 -0.000 0.000 0.324 154 A C 0.253 177.922 177.584 0.142 0.000 1.118 154 A CA -0.310 51.847 52.037 0.200 0.000 0.783 154 A CB 0.729 19.879 19.000 0.250 0.000 1.236 154 A HN 0.847 nan 8.150 nan 0.000 0.457 155 G N 0.041 108.910 108.800 0.116 0.000 2.539 155 G HA2 0.386 4.346 3.960 -0.000 0.000 0.258 155 G HA3 0.386 4.346 3.960 -0.000 0.000 0.258 155 G C 0.459 175.386 174.900 0.045 0.000 1.202 155 G CA -0.052 45.104 45.100 0.093 0.000 0.851 155 G HN 0.881 nan 8.290 nan 0.000 0.556 156 E N -0.158 120.062 120.200 0.033 0.000 2.187 156 E HA -0.158 4.192 4.350 -0.000 0.000 0.199 156 E C 1.473 178.069 176.600 -0.007 0.000 1.004 156 E CA 1.325 57.729 56.400 0.006 0.000 0.813 156 E CB 0.113 29.817 29.700 0.006 0.000 0.736 156 E HN 0.477 nan 8.360 nan 0.000 0.468 157 K N -0.483 119.902 120.400 -0.024 0.000 2.576 157 K HA 0.339 4.659 4.320 -0.000 0.000 0.209 157 K C -0.198 176.336 176.600 -0.109 0.000 1.049 157 K CA -0.133 56.117 56.287 -0.062 0.000 1.140 157 K CB 1.260 33.712 32.500 -0.080 0.000 0.871 157 K HN -0.013 nan 8.250 nan 0.000 0.479 158 A N 1.523 124.296 122.820 -0.078 0.000 2.346 158 A HA 0.204 4.523 4.320 -0.000 0.000 0.252 158 A C -0.220 177.264 177.584 -0.167 0.000 1.089 158 A CA 0.144 52.080 52.037 -0.168 0.000 0.797 158 A CB 0.443 19.364 19.000 -0.131 0.000 1.047 158 A HN 0.330 nan 8.150 nan 0.000 0.494 159 Q N -0.427 119.178 119.800 -0.326 0.000 2.284 159 Q HA 0.518 4.858 4.340 -0.000 0.000 0.269 159 Q C -1.992 173.831 176.000 -0.295 0.000 1.026 159 Q CA -0.172 55.547 55.803 -0.140 0.000 0.831 159 Q CB 2.110 30.833 28.738 -0.024 0.000 1.322 159 Q HN 0.646 nan 8.270 nan 0.000 0.419 160 F N 0.097 120.076 119.950 0.049 0.000 2.522 160 F HA 0.886 5.413 4.527 -0.000 0.000 0.324 160 F C 0.722 176.551 175.800 0.047 0.000 1.077 160 F CA -0.508 57.518 58.000 0.042 0.000 0.944 160 F CB 2.510 41.513 39.000 0.005 0.000 1.175 160 F HN 0.574 nan 8.300 nan 0.000 0.468 161 G N 1.240 110.167 108.800 0.212 0.000 2.489 161 G HA2 0.460 4.420 3.960 -0.000 0.000 0.291 161 G HA3 0.460 4.420 3.960 -0.000 0.000 0.291 161 G C -2.219 172.738 174.900 0.096 0.000 1.487 161 G CA -0.833 44.345 45.100 0.131 0.000 0.795 161 G HN 0.300 nan 8.290 nan 0.000 0.513 162 Q N 0.817 120.656 119.800 0.066 0.000 2.674 162 Q HA 0.273 4.613 4.340 -0.000 0.000 0.249 162 Q C -2.199 173.819 176.000 0.030 0.000 1.011 162 Q CA -1.631 54.200 55.803 0.047 0.000 0.734 162 Q CB 2.764 31.526 28.738 0.041 0.000 1.201 162 Q HN 0.432 nan 8.270 nan 0.000 0.498 163 P HA 0.038 nan 4.420 nan 0.000 0.253 163 P C 0.440 177.742 177.300 0.004 0.000 1.260 163 P CA 0.221 63.326 63.100 0.008 0.000 0.800 163 P CB 0.635 32.331 31.700 -0.006 0.000 1.162 164 E N 0.192 120.397 120.200 0.009 0.000 2.147 164 E HA -0.197 4.153 4.350 -0.000 0.000 0.199 164 E C 1.714 178.319 176.600 0.007 0.000 1.005 164 E CA 0.931 57.336 56.400 0.008 0.000 0.810 164 E CB -1.019 28.689 29.700 0.013 0.000 0.736 164 E HN 0.193 nan 8.360 nan 0.000 0.460 165 I N 0.303 120.878 120.570 0.009 0.000 2.264 165 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 165 I C 1.614 177.734 176.117 0.004 0.000 1.111 165 I CA 1.275 62.579 61.300 0.008 0.000 1.382 165 I CB -0.063 37.942 38.000 0.009 0.000 1.060 165 I HN 0.104 nan 8.210 nan 0.000 0.418 166 L N -0.529 120.696 121.223 0.002 0.000 2.362 166 L HA -0.123 4.217 4.340 -0.000 0.000 0.219 166 L C 1.726 178.594 176.870 -0.003 0.000 1.134 166 L CA 0.746 55.585 54.840 -0.002 0.000 0.807 166 L CB -0.535 41.521 42.059 -0.005 0.000 0.927 166 L HN 0.244 nan 8.230 nan 0.000 0.447 167 L N -0.537 120.685 121.223 -0.002 0.000 2.667 167 L HA 0.298 4.638 4.340 -0.000 0.000 0.232 167 L C 1.258 178.129 176.870 0.003 0.000 1.138 167 L CA 0.213 55.051 54.840 -0.002 0.000 0.921 167 L CB 0.001 42.058 42.059 -0.004 0.000 1.180 167 L HN 0.355 nan 8.230 nan 0.000 0.487 168 G N 0.452 109.254 108.800 0.004 0.000 2.147 168 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 168 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 168 G C 0.166 175.073 174.900 0.011 0.000 1.005 168 G CA 0.577 45.681 45.100 0.007 0.000 0.713 168 G HN 0.345 nan 8.290 nan 0.000 0.515 169 T N -0.837 113.724 114.554 0.013 0.000 2.778 169 T HA 0.744 5.094 4.350 -0.000 0.000 0.293 169 T C -0.265 174.446 174.700 0.017 0.000 1.144 169 T CA -0.048 62.063 62.100 0.018 0.000 1.010 169 T CB 1.484 70.365 68.868 0.021 0.000 1.325 169 T HN 1.257 nan 8.240 nan 0.000 0.515 170 I N -0.386 120.197 120.570 0.021 0.000 2.957 170 I HA 0.792 4.962 4.170 -0.000 0.000 0.310 170 I C -2.818 173.311 176.117 0.020 0.000 1.063 170 I CA -3.115 58.197 61.300 0.020 0.000 1.033 170 I CB 1.959 39.972 38.000 0.021 0.000 1.230 170 I HN 0.345 nan 8.210 nan 0.000 0.447 171 P HA 0.145 nan 4.420 nan 0.000 0.264 171 P C 0.295 177.606 177.300 0.019 0.000 1.183 171 P CA 0.143 63.254 63.100 0.019 0.000 0.763 171 P CB 0.633 32.344 31.700 0.019 0.000 0.807 172 G N 1.607 110.417 108.800 0.017 0.000 3.596 172 G HA2 0.385 4.345 3.960 -0.000 0.000 0.274 172 G HA3 0.385 4.345 3.960 -0.000 0.000 0.274 172 G C 0.380 175.286 174.900 0.011 0.000 1.007 172 G CA 0.107 45.217 45.100 0.016 0.000 0.825 172 G HN 0.601 nan 8.290 nan 0.000 0.508 173 A N -0.223 122.603 122.820 0.010 0.000 2.959 173 A HA 0.594 4.914 4.320 -0.000 0.000 0.280 173 A C 1.313 178.898 177.584 0.003 0.000 0.953 173 A CA 0.527 52.568 52.037 0.007 0.000 1.047 173 A CB -0.404 18.604 19.000 0.013 0.000 1.147 173 A HN 1.437 nan 8.150 nan 0.000 0.489 174 G N -0.980 107.818 108.800 -0.003 0.000 2.159 174 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.256 174 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.256 174 G C 1.317 176.207 174.900 -0.017 0.000 0.977 174 G CA 0.711 45.801 45.100 -0.018 0.000 0.652 174 G HN 1.534 nan 8.290 nan 0.000 0.531 175 G N 0.267 109.067 108.800 -0.000 0.000 2.442 175 G HA2 0.022 3.982 3.960 -0.000 0.000 0.219 175 G HA3 0.022 3.982 3.960 -0.000 0.000 0.219 175 G C 1.815 176.714 174.900 -0.002 0.000 1.141 175 G CA 2.326 47.429 45.100 0.005 0.000 0.763 175 G HN 1.531 nan 8.290 nan 0.000 0.554 176 T N -2.954 111.599 114.554 -0.002 0.000 3.100 176 T HA 0.157 4.507 4.350 -0.000 0.000 0.253 176 T C 2.013 176.706 174.700 -0.012 0.000 1.118 176 T CA 0.809 62.907 62.100 -0.002 0.000 1.058 176 T CB 0.231 69.102 68.868 0.005 0.000 0.953 176 T HN 0.172 nan 8.240 nan 0.000 0.515 177 Q N 1.102 120.888 119.800 -0.024 0.000 2.388 177 Q HA 0.306 4.646 4.340 -0.000 0.000 0.204 177 Q C 2.525 178.480 176.000 -0.075 0.000 0.946 177 Q CA 0.620 56.401 55.803 -0.038 0.000 0.880 177 Q CB -0.090 28.625 28.738 -0.038 0.000 0.997 177 Q HN 0.494 nan 8.270 nan 0.000 0.552 178 R N 0.455 120.895 120.500 -0.099 0.000 2.115 178 R HA -0.020 4.320 4.340 -0.000 0.000 0.226 178 R C 2.276 178.506 176.300 -0.116 0.000 1.100 178 R CA 0.581 56.587 56.100 -0.156 0.000 0.980 178 R CB -0.228 29.978 30.300 -0.155 0.000 0.875 178 R HN 0.075 nan 8.270 nan 0.000 0.445 179 L N 0.838 122.019 121.223 -0.070 0.000 2.027 179 L HA -0.115 4.225 4.340 -0.000 0.000 0.206 179 L C 1.890 178.732 176.870 -0.047 0.000 1.074 179 L CA 1.984 56.790 54.840 -0.056 0.000 0.745 179 L CB -0.761 41.281 42.059 -0.027 0.000 0.898 179 L HN 0.037 nan 8.230 nan 0.000 0.433 180 T N -0.155 114.379 114.554 -0.032 0.000 2.684 180 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 180 T C 1.952 176.646 174.700 -0.010 0.000 1.036 180 T CA 1.815 63.905 62.100 -0.017 0.000 1.148 180 T CB -0.315 68.548 68.868 -0.008 0.000 0.863 180 T HN 0.358 nan 8.240 nan 0.000 0.436 181 R N 0.824 121.314 120.500 -0.017 0.000 2.193 181 R HA 0.091 4.431 4.340 -0.000 0.000 0.229 181 R C 2.527 178.847 176.300 0.034 0.000 1.110 181 R CA 1.096 57.211 56.100 0.024 0.000 0.988 181 R CB -0.239 30.063 30.300 0.004 0.000 0.871 181 R HN 0.388 nan 8.270 nan 0.000 0.458 182 A N -0.176 122.631 122.820 -0.022 0.000 1.973 182 A HA 0.071 4.391 4.320 -0.000 0.000 0.210 182 A C 1.922 179.489 177.584 -0.028 0.000 1.200 182 A CA 0.324 52.347 52.037 -0.022 0.000 0.707 182 A CB 0.405 19.362 19.000 -0.072 0.000 0.862 182 A HN 0.104 nan 8.150 nan 0.000 0.461 183 V N -0.900 118.992 119.914 -0.036 0.000 3.644 183 V HA 0.413 4.533 4.120 -0.000 0.000 0.267 183 V C 1.060 177.143 176.094 -0.019 0.000 1.277 183 V CA 1.025 63.303 62.300 -0.037 0.000 1.096 183 V CB -0.321 31.472 31.823 -0.050 0.000 0.828 183 V HN 1.132 nan 8.190 nan 0.000 0.446 184 G N 0.356 109.150 108.800 -0.009 0.000 2.690 184 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.686 184 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.686 184 G C 0.299 175.197 174.900 -0.003 0.000 1.277 184 G CA 0.187 45.285 45.100 -0.003 0.000 0.799 184 G HN 0.173 nan 8.290 nan 0.000 0.613 185 K N -0.013 120.388 120.400 0.001 0.000 2.026 185 K HA -0.052 4.268 4.320 -0.000 0.000 0.208 185 K C 2.815 179.415 176.600 0.000 0.000 1.048 185 K CA 2.111 58.399 56.287 0.001 0.000 0.929 185 K CB -0.348 32.154 32.500 0.003 0.000 0.713 185 K HN 0.521 nan 8.250 nan 0.000 0.439 186 S N 0.742 116.442 115.700 -0.001 0.000 2.351 186 S HA -0.173 4.297 4.470 -0.000 0.000 0.220 186 S C 1.886 176.486 174.600 -0.000 0.000 1.035 186 S CA 1.458 59.657 58.200 -0.000 0.000 1.031 186 S CB -0.344 62.855 63.200 -0.001 0.000 0.928 186 S HN 0.346 nan 8.310 nan 0.000 0.433 187 L N 1.609 122.830 121.223 -0.003 0.000 2.056 187 L HA 0.133 4.473 4.340 -0.000 0.000 0.207 187 L C 2.465 179.335 176.870 -0.000 0.000 1.078 187 L CA 2.003 56.841 54.840 -0.002 0.000 0.749 187 L CB -1.188 40.866 42.059 -0.009 0.000 0.901 187 L HN 0.337 nan 8.230 nan 0.000 0.433 188 A N -0.888 121.930 122.820 -0.003 0.000 1.908 188 A HA -0.228 4.091 4.320 -0.000 0.000 0.218 188 A C 2.234 179.821 177.584 0.004 0.000 1.181 188 A CA 2.106 54.142 52.037 -0.001 0.000 0.627 188 A CB -0.521 18.476 19.000 -0.005 0.000 0.818 188 A HN 0.451 nan 8.150 nan 0.000 0.445 189 M N -0.880 118.722 119.600 0.004 0.000 2.117 189 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 189 M C 2.059 178.364 176.300 0.008 0.000 1.065 189 M CA 1.602 56.905 55.300 0.006 0.000 1.114 189 M CB -1.228 31.374 32.600 0.004 0.000 1.361 189 M HN 0.609 nan 8.290 nan 0.000 0.408 190 E N 0.060 120.264 120.200 0.008 0.000 2.058 190 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 190 E C 2.051 178.660 176.600 0.014 0.000 0.997 190 E CA 1.355 57.761 56.400 0.010 0.000 0.801 190 E CB 0.042 29.748 29.700 0.009 0.000 0.746 190 E HN 0.438 nan 8.360 nan 0.000 0.450 191 M N -0.253 119.357 119.600 0.017 0.000 2.099 191 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 191 M C 2.353 178.667 176.300 0.023 0.000 1.067 191 M CA 1.057 56.372 55.300 0.025 0.000 1.124 191 M CB -0.052 32.566 32.600 0.030 0.000 1.353 191 M HN 0.040 nan 8.290 nan 0.000 0.410 192 V N 0.693 120.618 119.914 0.018 0.000 2.427 192 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 192 V C 2.146 178.248 176.094 0.014 0.000 1.051 192 V CA 1.457 63.767 62.300 0.017 0.000 1.048 192 V CB -0.559 31.272 31.823 0.013 0.000 0.666 192 V HN 0.467 nan 8.190 nan 0.000 0.456 193 L N 0.178 121.408 121.223 0.012 0.000 2.341 193 L HA -0.026 4.314 4.340 -0.000 0.000 0.214 193 L C 2.423 179.299 176.870 0.010 0.000 1.115 193 L CA 1.634 56.480 54.840 0.010 0.000 0.820 193 L CB -0.585 41.479 42.059 0.008 0.000 0.944 193 L HN 0.569 nan 8.230 nan 0.000 0.452 194 T N -5.203 109.358 114.554 0.012 0.000 2.990 194 T HA 0.247 4.597 4.350 -0.000 0.000 0.249 194 T C 1.494 176.202 174.700 0.014 0.000 1.039 194 T CA 0.582 62.689 62.100 0.012 0.000 1.036 194 T CB 0.849 69.725 68.868 0.013 0.000 0.994 194 T HN 0.320 nan 8.240 nan 0.000 0.489 195 G N 1.563 110.374 108.800 0.017 0.000 2.159 195 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.256 195 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.256 195 G C -0.355 174.560 174.900 0.026 0.000 0.977 195 G CA 0.037 45.149 45.100 0.019 0.000 0.652 195 G HN 0.605 nan 8.290 nan 0.000 0.531 196 D N 0.310 120.727 120.400 0.029 0.000 2.382 196 D HA 0.442 5.082 4.640 -0.000 0.000 0.240 196 D C 1.213 177.545 176.300 0.054 0.000 1.146 196 D CA 0.206 54.228 54.000 0.036 0.000 0.897 196 D CB 0.456 41.275 40.800 0.031 0.000 1.197 196 D HN 0.428 nan 8.370 nan 0.000 0.432 197 R N 0.734 121.273 120.500 0.066 0.000 2.573 197 R HA 0.658 4.998 4.340 -0.000 0.000 0.272 197 R C -0.001 176.355 176.300 0.093 0.000 1.009 197 R CA -0.838 55.319 56.100 0.094 0.000 1.059 197 R CB 1.248 31.614 30.300 0.111 0.000 1.112 197 R HN 0.481 nan 8.270 nan 0.000 0.517 198 I N -2.080 118.566 120.570 0.127 0.000 2.740 198 I HA 0.483 4.653 4.170 -0.000 0.000 0.303 198 I C 0.218 176.425 176.117 0.150 0.000 1.044 198 I CA -0.935 60.432 61.300 0.111 0.000 1.064 198 I CB 2.234 40.286 38.000 0.088 0.000 1.249 198 I HN 0.613 nan 8.210 nan 0.000 0.433 199 S N 3.687 119.449 115.700 0.103 0.000 2.634 199 S HA 0.510 4.980 4.470 -0.000 0.000 0.261 199 S C 1.242 175.930 174.600 0.147 0.000 1.271 199 S CA -0.063 58.198 58.200 0.100 0.000 0.985 199 S CB 1.422 64.651 63.200 0.049 0.000 0.968 199 S HN 0.993 nan 8.310 nan 0.000 0.568 200 A N 0.479 123.378 122.820 0.132 0.000 1.898 200 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 200 A C 2.238 179.849 177.584 0.044 0.000 1.181 200 A CA 1.623 53.751 52.037 0.151 0.000 0.620 200 A CB -1.232 17.828 19.000 0.100 0.000 0.819 200 A HN 0.806 nan 8.150 nan 0.000 0.442 201 Q N 0.369 120.178 119.800 0.015 0.000 2.124 201 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 201 Q C 1.527 177.513 176.000 -0.023 0.000 0.977 201 Q CA 1.705 57.497 55.803 -0.018 0.000 0.850 201 Q CB -0.285 28.443 28.738 -0.017 0.000 0.901 201 Q HN 0.634 nan 8.270 nan 0.000 0.429 202 D N -0.056 120.341 120.400 -0.004 0.000 2.097 202 D HA -0.089 4.551 4.640 -0.000 0.000 0.197 202 D C 1.739 178.009 176.300 -0.050 0.000 0.984 202 D CA 1.458 55.449 54.000 -0.015 0.000 0.826 202 D CB -0.295 40.511 40.800 0.009 0.000 0.973 202 D HN 0.273 nan 8.370 nan 0.000 0.460 203 A N 0.957 123.735 122.820 -0.070 0.000 1.940 203 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 203 A C 2.088 179.565 177.584 -0.178 0.000 1.176 203 A CA 1.706 53.622 52.037 -0.201 0.000 0.631 203 A CB -0.434 18.311 19.000 -0.425 0.000 0.814 203 A HN 0.148 nan 8.150 nan 0.000 0.446 204 K N -1.135 119.193 120.400 -0.120 0.000 2.031 204 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 204 K C 2.305 178.854 176.600 -0.085 0.000 1.049 204 K CA 1.526 57.749 56.287 -0.106 0.000 0.939 204 K CB -0.159 32.281 32.500 -0.100 0.000 0.717 204 K HN 0.384 nan 8.250 nan 0.000 0.438 205 Q N 0.237 119.995 119.800 -0.070 0.000 2.096 205 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 205 Q C 1.668 177.636 176.000 -0.053 0.000 0.982 205 Q CA 2.046 57.816 55.803 -0.054 0.000 0.850 205 Q CB -0.210 28.503 28.738 -0.042 0.000 0.901 205 Q HN 0.437 nan 8.270 nan 0.000 0.422 206 A N -1.552 121.230 122.820 -0.063 0.000 2.119 206 A HA 0.308 4.628 4.320 -0.000 0.000 0.216 206 A C 1.533 179.079 177.584 -0.064 0.000 1.152 206 A CA 1.066 53.067 52.037 -0.060 0.000 0.708 206 A CB -0.399 18.560 19.000 -0.068 0.000 0.805 206 A HN 0.558 nan 8.150 nan 0.000 0.460 207 G N -1.893 106.861 108.800 -0.077 0.000 2.159 207 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.227 207 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.227 207 G C 0.718 175.563 174.900 -0.093 0.000 0.986 207 G CA 0.510 45.570 45.100 -0.066 0.000 0.651 207 G HN 0.730 nan 8.290 nan 0.000 0.523 208 L N 0.656 121.785 121.223 -0.157 0.000 2.109 208 L HA 0.478 4.818 4.340 -0.000 0.000 0.207 208 L C 1.532 178.260 176.870 -0.236 0.000 1.086 208 L CA 2.271 56.971 54.840 -0.234 0.000 0.760 208 L CB 0.091 41.919 42.059 -0.386 0.000 0.910 208 L HN 0.965 nan 8.230 nan 0.000 0.437 209 V N -3.696 116.090 119.914 -0.214 0.000 2.914 209 V HA 0.556 4.676 4.120 -0.000 0.000 0.314 209 V C 0.638 176.700 176.094 -0.054 0.000 1.084 209 V CA 0.127 62.357 62.300 -0.117 0.000 0.963 209 V CB 1.590 33.340 31.823 -0.121 0.000 1.025 209 V HN 0.174 nan 8.190 nan 0.000 0.432 210 S N 1.426 117.142 115.700 0.027 0.000 2.517 210 S HA 0.404 4.874 4.470 -0.000 0.000 0.214 210 S C 0.408 174.948 174.600 -0.099 0.000 0.991 210 S CA -0.226 57.978 58.200 0.007 0.000 0.906 210 S CB -0.169 63.086 63.200 0.091 0.000 0.789 210 S HN 0.787 nan 8.310 nan 0.000 0.513 211 K N 0.732 121.021 120.400 -0.185 0.000 2.532 211 K HA 0.556 4.876 4.320 -0.000 0.000 0.265 211 K C -1.608 174.683 176.600 -0.515 0.000 0.948 211 K CA -0.380 55.588 56.287 -0.532 0.000 0.842 211 K CB 2.272 34.150 32.500 -1.038 0.000 1.392 211 K HN 0.081 nan 8.250 nan 0.000 0.436 212 I N 2.154 122.307 120.570 -0.694 0.000 2.466 212 I HA 0.438 4.607 4.170 -0.000 0.000 0.289 212 I C -1.109 174.612 176.117 -0.661 0.000 1.026 212 I CA -0.728 60.303 61.300 -0.449 0.000 1.078 212 I CB 1.038 38.896 38.000 -0.238 0.000 1.249 212 I HN 0.367 nan 8.210 nan 0.000 0.429 213 F N 5.760 125.672 119.950 -0.064 0.000 2.593 213 F HA 0.573 5.100 4.527 -0.000 0.000 0.320 213 F C -2.341 173.448 175.800 -0.018 0.000 1.060 213 F CA -2.602 55.369 58.000 -0.049 0.000 0.940 213 F CB 1.313 40.286 39.000 -0.046 0.000 1.268 213 F HN 0.166 nan 8.300 nan 0.000 0.475 214 P HA 0.033 nan 4.420 nan 0.000 0.267 214 P C 0.906 178.266 177.300 0.101 0.000 1.200 214 P CA 0.114 63.278 63.100 0.106 0.000 0.772 214 P CB 0.591 32.341 31.700 0.084 0.000 0.855 215 V N 2.787 122.738 119.914 0.062 0.000 2.278 215 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 215 V C 1.903 178.027 176.094 0.049 0.000 1.062 215 V CA 2.314 64.645 62.300 0.051 0.000 1.038 215 V CB -1.364 30.473 31.823 0.023 0.000 0.646 215 V HN 0.621 nan 8.190 nan 0.000 0.447 216 E N 0.907 121.130 120.200 0.039 0.000 2.153 216 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 216 E C 1.999 178.612 176.600 0.022 0.000 0.988 216 E CA 1.651 58.068 56.400 0.028 0.000 0.811 216 E CB -0.536 29.177 29.700 0.021 0.000 0.746 216 E HN 0.801 nan 8.360 nan 0.000 0.466 217 T N -1.892 112.677 114.554 0.025 0.000 3.054 217 T HA 0.200 4.550 4.350 -0.000 0.000 0.255 217 T C 1.510 176.182 174.700 -0.046 0.000 1.035 217 T CA -0.280 61.811 62.100 -0.016 0.000 0.941 217 T CB -0.073 68.777 68.868 -0.031 0.000 1.026 217 T HN 0.064 nan 8.240 nan 0.000 0.533 218 L N 2.272 123.516 121.223 0.035 0.000 1.963 218 L HA -0.098 4.242 4.340 -0.000 0.000 0.220 218 L C 2.421 179.313 176.870 0.037 0.000 1.076 218 L CA 1.960 56.848 54.840 0.081 0.000 0.772 218 L CB -0.926 41.227 42.059 0.156 0.000 0.892 218 L HN 0.195 nan 8.230 nan 0.000 0.435 219 V N -0.014 119.927 119.914 0.045 0.000 2.407 219 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 219 V C 2.592 178.681 176.094 -0.008 0.000 1.055 219 V CA 2.018 64.341 62.300 0.038 0.000 1.049 219 V CB -0.934 30.915 31.823 0.043 0.000 0.662 219 V HN 0.680 nan 8.190 nan 0.000 0.455 220 E N 0.205 120.382 120.200 -0.039 0.000 2.051 220 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 220 E C 2.181 178.717 176.600 -0.108 0.000 0.991 220 E CA 1.376 57.739 56.400 -0.062 0.000 0.799 220 E CB -0.062 29.599 29.700 -0.064 0.000 0.748 220 E HN 0.611 nan 8.360 nan 0.000 0.449 221 E N 0.334 120.404 120.200 -0.217 0.000 2.110 221 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 221 E C 1.991 178.542 176.600 -0.082 0.000 0.988 221 E CA 1.024 57.202 56.400 -0.372 0.000 0.804 221 E CB -0.219 28.779 29.700 -1.170 0.000 0.745 221 E HN 0.390 nan 8.360 nan 0.000 0.458 222 A N 1.093 123.936 122.820 0.038 0.000 1.930 222 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 222 A C 2.267 179.824 177.584 -0.045 0.000 1.175 222 A CA 0.819 52.882 52.037 0.043 0.000 0.627 222 A CB -0.521 18.493 19.000 0.023 0.000 0.815 222 A HN 0.141 nan 8.150 nan 0.000 0.443 223 I N -0.523 120.025 120.570 -0.037 0.000 2.315 223 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 223 I C 2.743 178.837 176.117 -0.038 0.000 1.117 223 I CA 1.135 62.407 61.300 -0.046 0.000 1.404 223 I CB -0.267 37.709 38.000 -0.039 0.000 1.071 223 I HN 0.432 nan 8.210 nan 0.000 0.419 224 Q N -0.492 119.291 119.800 -0.029 0.000 2.084 224 Q HA -0.271 4.069 4.340 -0.000 0.000 0.202 224 Q C 2.532 178.538 176.000 0.011 0.000 0.978 224 Q CA 1.942 57.737 55.803 -0.013 0.000 0.844 224 Q CB -0.429 28.295 28.738 -0.023 0.000 0.898 224 Q HN 0.641 nan 8.270 nan 0.000 0.426 225 C N 0.355 119.677 119.300 0.037 0.000 2.446 225 C HA 0.010 4.470 4.460 -0.000 0.000 0.277 225 C C 2.841 177.819 174.990 -0.020 0.000 1.275 225 C CA 0.943 59.990 59.018 0.048 0.000 1.727 225 C CB -0.954 26.845 27.740 0.097 0.000 2.010 225 C HN 0.562 nan 8.230 nan 0.000 0.486 226 A N -0.153 122.632 122.820 -0.059 0.000 1.972 226 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 226 A C 2.196 179.750 177.584 -0.050 0.000 1.169 226 A CA 1.882 53.875 52.037 -0.072 0.000 0.635 226 A CB -0.814 18.131 19.000 -0.092 0.000 0.810 226 A HN 0.822 nan 8.150 nan 0.000 0.446 227 E N -0.020 120.159 120.200 -0.035 0.000 2.028 227 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 227 E C 1.965 178.561 176.600 -0.006 0.000 0.988 227 E CA 1.381 57.767 56.400 -0.022 0.000 0.799 227 E CB -0.120 29.572 29.700 -0.014 0.000 0.755 227 E HN 0.599 nan 8.360 nan 0.000 0.447 228 K N 0.301 120.704 120.400 0.005 0.000 2.044 228 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 228 K C 2.193 178.796 176.600 0.005 0.000 1.049 228 K CA 1.724 58.022 56.287 0.018 0.000 0.927 228 K CB -0.181 32.337 32.500 0.031 0.000 0.713 228 K HN 0.251 nan 8.250 nan 0.000 0.443 229 I N 0.552 121.115 120.570 -0.011 0.000 2.226 229 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 229 I C 2.407 178.501 176.117 -0.039 0.000 1.100 229 I CA 1.069 62.351 61.300 -0.029 0.000 1.374 229 I CB -0.430 37.547 38.000 -0.039 0.000 1.057 229 I HN 0.169 nan 8.210 nan 0.000 0.413 230 A N 0.863 123.664 122.820 -0.032 0.000 2.015 230 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 230 A C 1.949 179.527 177.584 -0.010 0.000 1.163 230 A CA 1.531 53.550 52.037 -0.030 0.000 0.646 230 A CB -0.598 18.382 19.000 -0.033 0.000 0.806 230 A HN 0.392 nan 8.150 nan 0.000 0.448 231 N N 0.999 119.704 118.700 0.009 0.000 2.223 231 N HA -0.074 4.666 4.740 -0.000 0.000 0.185 231 N C 0.392 175.942 175.510 0.067 0.000 1.016 231 N CA 0.649 53.733 53.050 0.055 0.000 0.863 231 N CB -0.351 38.178 38.487 0.070 0.000 0.983 231 N HN 0.510 nan 8.380 nan 0.000 0.429 232 N N -0.112 118.557 118.700 -0.053 0.000 2.347 232 N HA -0.016 4.724 4.740 -0.000 0.000 0.253 232 N C -0.014 175.279 175.510 -0.363 0.000 1.274 232 N CA -0.088 52.788 53.050 -0.291 0.000 0.941 232 N CB 0.329 38.653 38.487 -0.272 0.000 1.200 232 N HN -0.054 nan 8.380 nan 0.000 0.514 233 S N -0.031 115.250 115.700 -0.698 0.000 2.510 233 S HA 0.041 4.511 4.470 -0.000 0.000 0.279 233 S C 1.209 175.689 174.600 -0.200 0.000 1.284 233 S CA -0.297 57.673 58.200 -0.383 0.000 1.059 233 S CB 0.253 63.202 63.200 -0.417 0.000 0.901 233 S HN 0.347 nan 8.310 nan 0.000 0.491 234 K N 3.757 124.100 120.400 -0.094 0.000 2.001 234 K HA -0.166 4.154 4.320 -0.000 0.000 0.214 234 K C 1.869 178.436 176.600 -0.056 0.000 1.050 234 K CA 2.030 58.283 56.287 -0.056 0.000 0.934 234 K CB -0.356 32.136 32.500 -0.014 0.000 0.718 234 K HN 0.826 nan 8.250 nan 0.000 0.443 235 I N 1.071 121.614 120.570 -0.044 0.000 2.208 235 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 235 I C 1.771 177.851 176.117 -0.061 0.000 1.097 235 I CA 1.300 62.576 61.300 -0.041 0.000 1.363 235 I CB 0.033 38.013 38.000 -0.034 0.000 1.051 235 I HN 0.136 nan 8.210 nan 0.000 0.413 236 I N 0.071 120.582 120.570 -0.099 0.000 2.353 236 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 236 I C 2.633 178.697 176.117 -0.089 0.000 1.119 236 I CA 1.133 62.369 61.300 -0.106 0.000 1.417 236 I CB -1.372 36.527 38.000 -0.168 0.000 1.078 236 I HN 0.138 nan 8.210 nan 0.000 0.421 237 V N 1.546 121.397 119.914 -0.104 0.000 2.343 237 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 237 V C 2.832 178.898 176.094 -0.046 0.000 1.051 237 V CA 1.810 64.063 62.300 -0.078 0.000 1.036 237 V CB -1.018 30.756 31.823 -0.083 0.000 0.654 237 V HN 0.453 nan 8.190 nan 0.000 0.451 238 A N -0.882 121.914 122.820 -0.040 0.000 1.972 238 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 238 A C 2.213 179.787 177.584 -0.016 0.000 1.169 238 A CA 2.080 54.104 52.037 -0.023 0.000 0.635 238 A CB -0.430 18.560 19.000 -0.017 0.000 0.810 238 A HN 0.514 nan 8.150 nan 0.000 0.446 239 M N -0.766 118.822 119.600 -0.020 0.000 2.156 239 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 239 M C 2.553 178.850 176.300 -0.004 0.000 1.067 239 M CA 1.279 56.573 55.300 -0.009 0.000 1.131 239 M CB -0.344 32.252 32.600 -0.007 0.000 1.368 239 M HN 0.461 nan 8.290 nan 0.000 0.416 240 A N 0.757 123.570 122.820 -0.011 0.000 1.877 240 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 240 A C 2.109 179.689 177.584 -0.006 0.000 1.186 240 A CA 2.143 54.175 52.037 -0.008 0.000 0.620 240 A CB -0.702 18.287 19.000 -0.018 0.000 0.822 240 A HN 0.477 nan 8.150 nan 0.000 0.443 241 K N -0.214 120.183 120.400 -0.007 0.000 2.097 241 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 241 K C 1.970 178.578 176.600 0.012 0.000 1.049 241 K CA 1.768 58.057 56.287 0.003 0.000 0.933 241 K CB -0.199 32.300 32.500 -0.002 0.000 0.717 241 K HN 0.585 nan 8.250 nan 0.000 0.442 242 E N -0.149 120.055 120.200 0.006 0.000 2.106 242 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 242 E C 1.890 178.494 176.600 0.008 0.000 0.984 242 E CA 1.022 57.428 56.400 0.010 0.000 0.806 242 E CB 0.015 29.718 29.700 0.004 0.000 0.750 242 E HN 0.302 nan 8.360 nan 0.000 0.458 243 S N -0.506 115.193 115.700 -0.001 0.000 2.345 243 S HA -0.122 4.348 4.470 -0.000 0.000 0.220 243 S C 2.002 176.585 174.600 -0.028 0.000 1.031 243 S CA 1.067 59.258 58.200 -0.016 0.000 0.996 243 S CB -0.101 63.089 63.200 -0.016 0.000 0.882 243 S HN 0.146 nan 8.310 nan 0.000 0.445 244 V N 2.917 122.821 119.914 -0.017 0.000 2.332 244 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 244 V C 2.303 178.400 176.094 0.005 0.000 1.055 244 V CA 1.862 64.148 62.300 -0.023 0.000 1.038 244 V CB -0.877 30.954 31.823 0.013 0.000 0.651 244 V HN 0.464 nan 8.190 nan 0.000 0.450 245 N N 0.493 119.238 118.700 0.076 0.000 2.223 245 N HA -0.104 4.636 4.740 -0.000 0.000 0.185 245 N C 1.810 177.403 175.510 0.138 0.000 1.016 245 N CA 1.528 54.686 53.050 0.181 0.000 0.863 245 N CB -0.442 38.117 38.487 0.120 0.000 0.983 245 N HN 0.508 nan 8.380 nan 0.000 0.429 246 A N 0.682 123.517 122.820 0.025 0.000 2.125 246 A HA 0.059 4.379 4.320 -0.000 0.000 0.219 246 A C 2.209 179.741 177.584 -0.086 0.000 1.156 246 A CA 1.432 53.464 52.037 -0.008 0.000 0.671 246 A CB -0.547 18.438 19.000 -0.025 0.000 0.794 246 A HN 0.283 nan 8.150 nan 0.000 0.459 247 A N -1.374 121.310 122.820 -0.227 0.000 2.125 247 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 247 A C 1.341 178.596 177.584 -0.550 0.000 1.156 247 A CA 1.144 52.919 52.037 -0.436 0.000 0.671 247 A CB -0.631 17.987 19.000 -0.636 0.000 0.794 247 A HN 0.512 nan 8.150 nan 0.000 0.459 248 F N -0.761 119.180 119.950 -0.015 0.000 2.653 248 F HA 0.234 4.761 4.527 -0.000 0.000 0.304 248 F C 1.283 177.076 175.800 -0.010 0.000 1.092 248 F CA 0.019 58.011 58.000 -0.013 0.000 1.279 248 F CB 0.585 39.578 39.000 -0.012 0.000 1.044 248 F HN 0.154 nan 8.300 nan 0.000 0.564 249 E N 0.705 120.963 120.200 0.097 0.000 2.601 249 E HA 0.254 4.604 4.350 -0.000 0.000 0.219 249 E C 0.377 176.992 176.600 0.025 0.000 0.964 249 E CA 0.394 56.833 56.400 0.066 0.000 1.050 249 E CB 0.661 30.397 29.700 0.060 0.000 1.068 249 E HN 0.410 nan 8.360 nan 0.000 0.496 250 M N -1.174 118.425 119.600 -0.001 0.000 2.773 250 M HA 0.383 4.862 4.480 -0.000 0.000 0.270 250 M C -0.279 176.004 176.300 -0.029 0.000 1.238 250 M CA -1.013 54.280 55.300 -0.012 0.000 0.832 250 M CB 1.317 33.907 32.600 -0.017 0.000 1.672 250 M HN -0.175 nan 8.290 nan 0.000 0.480 251 T N -0.524 114.015 114.554 -0.025 0.000 2.855 251 T HA 0.201 4.551 4.350 -0.000 0.000 0.314 251 T C 0.876 175.548 174.700 -0.046 0.000 1.077 251 T CA -0.487 61.594 62.100 -0.031 0.000 1.095 251 T CB 0.922 69.777 68.868 -0.023 0.000 0.987 251 T HN 0.697 nan 8.240 nan 0.000 0.546 252 L N 1.825 123.018 121.223 -0.051 0.000 2.042 252 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 252 L C 2.582 179.419 176.870 -0.056 0.000 1.076 252 L CA 2.195 56.997 54.840 -0.063 0.000 0.749 252 L CB -1.695 40.328 42.059 -0.059 0.000 0.893 252 L HN 0.978 nan 8.230 nan 0.000 0.432 253 T N -0.362 114.165 114.554 -0.043 0.000 2.652 253 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 253 T C 1.719 176.395 174.700 -0.040 0.000 1.039 253 T CA 1.710 63.786 62.100 -0.039 0.000 1.153 253 T CB -0.202 68.649 68.868 -0.028 0.000 0.863 253 T HN 0.356 nan 8.240 nan 0.000 0.428 254 E N 0.532 120.710 120.200 -0.035 0.000 2.208 254 E HA 0.025 4.375 4.350 -0.000 0.000 0.193 254 E C 2.483 179.057 176.600 -0.042 0.000 0.988 254 E CA 0.809 57.189 56.400 -0.033 0.000 0.828 254 E CB -0.795 28.891 29.700 -0.024 0.000 0.763 254 E HN 0.571 nan 8.360 nan 0.000 0.478 255 G N 1.613 110.381 108.800 -0.053 0.000 2.418 255 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 255 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 255 G C 1.561 176.418 174.900 -0.071 0.000 1.158 255 G CA 0.491 45.552 45.100 -0.065 0.000 0.771 255 G HN 0.197 nan 8.290 nan 0.000 0.545 256 N N 0.463 119.118 118.700 -0.074 0.000 2.244 256 N HA -0.024 4.716 4.740 -0.000 0.000 0.183 256 N C 2.101 177.558 175.510 -0.089 0.000 1.016 256 N CA 0.816 53.814 53.050 -0.085 0.000 0.866 256 N CB -0.157 38.282 38.487 -0.081 0.000 0.980 256 N HN 0.306 nan 8.380 nan 0.000 0.430 257 K N 0.447 120.804 120.400 -0.071 0.000 2.057 257 K HA -0.018 4.302 4.320 -0.000 0.000 0.206 257 K C 1.919 178.473 176.600 -0.077 0.000 1.050 257 K CA 0.483 56.727 56.287 -0.070 0.000 0.935 257 K CB -0.217 32.257 32.500 -0.043 0.000 0.715 257 K HN 0.024 nan 8.250 nan 0.000 0.439 258 L N 1.548 122.736 121.223 -0.059 0.000 2.046 258 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 258 L C 2.178 179.014 176.870 -0.056 0.000 1.077 258 L CA 1.806 56.618 54.840 -0.047 0.000 0.747 258 L CB -0.339 41.700 42.059 -0.033 0.000 0.896 258 L HN 0.227 nan 8.230 nan 0.000 0.432 259 E N -0.483 119.677 120.200 -0.066 0.000 2.118 259 E HA -0.323 4.027 4.350 -0.000 0.000 0.195 259 E C 2.111 178.669 176.600 -0.070 0.000 0.992 259 E CA 1.321 57.686 56.400 -0.059 0.000 0.804 259 E CB 0.012 29.663 29.700 -0.081 0.000 0.741 259 E HN 0.344 nan 8.360 nan 0.000 0.458 260 K N 1.010 121.317 120.400 -0.154 0.000 2.026 260 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 260 K C 2.019 178.351 176.600 -0.447 0.000 1.048 260 K CA 1.492 57.589 56.287 -0.316 0.000 0.929 260 K CB 0.009 32.289 32.500 -0.367 0.000 0.713 260 K HN -0.030 nan 8.250 nan 0.000 0.439 261 K N 0.433 120.678 120.400 -0.258 0.000 2.063 261 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 261 K C 2.191 178.787 176.600 -0.007 0.000 1.048 261 K CA 1.349 57.566 56.287 -0.116 0.000 0.928 261 K CB -0.467 32.019 32.500 -0.025 0.000 0.713 261 K HN 0.234 nan 8.250 nan 0.000 0.442 262 L N -0.135 121.091 121.223 0.006 0.000 2.093 262 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 262 L C 2.457 179.398 176.870 0.117 0.000 1.085 262 L CA 0.743 55.614 54.840 0.053 0.000 0.755 262 L CB -0.394 41.688 42.059 0.037 0.000 0.904 262 L HN 0.012 nan 8.230 nan 0.000 0.435 263 F N -0.108 119.827 119.950 -0.025 0.000 2.134 263 F HA -0.275 4.252 4.527 -0.000 0.000 0.299 263 F C 2.357 178.352 175.800 0.326 0.000 1.097 263 F CA 1.492 59.540 58.000 0.080 0.000 1.264 263 F CB -0.359 38.639 39.000 -0.005 0.000 1.001 263 F HN -0.016 nan 8.300 nan 0.000 0.479 264 Y N 0.305 120.636 120.300 0.051 0.000 2.224 264 Y HA -0.140 4.410 4.550 -0.000 0.000 0.289 264 Y C 2.948 178.874 175.900 0.042 0.000 1.146 264 Y CA 0.980 59.054 58.100 -0.044 0.000 1.182 264 Y CB -1.554 36.904 38.460 -0.003 0.000 0.983 264 Y HN 0.067 nan 8.280 nan 0.000 0.524 265 S N -0.464 115.355 115.700 0.198 0.000 2.383 265 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 265 S C 2.214 176.845 174.600 0.053 0.000 1.030 265 S CA 1.873 60.136 58.200 0.105 0.000 1.002 265 S CB -0.667 62.573 63.200 0.065 0.000 0.829 265 S HN 0.746 nan 8.310 nan 0.000 0.467 266 T N -0.602 113.959 114.554 0.010 0.000 2.897 266 T HA -0.069 4.281 4.350 -0.000 0.000 0.271 266 T C 1.298 175.869 174.700 -0.214 0.000 1.084 266 T CA 0.982 63.011 62.100 -0.118 0.000 1.123 266 T CB -0.661 68.090 68.868 -0.197 0.000 0.865 266 T HN 0.326 nan 8.240 nan 0.000 0.496 267 F N 1.545 121.408 119.950 -0.145 0.000 2.661 267 F HA 0.463 4.989 4.527 -0.000 0.000 0.298 267 F C 2.453 178.202 175.800 -0.084 0.000 1.137 267 F CA 0.174 58.098 58.000 -0.126 0.000 1.454 267 F CB -0.223 38.680 39.000 -0.163 0.000 1.103 267 F HN 0.299 nan 8.300 nan 0.000 0.577 268 A N -0.537 122.311 122.820 0.045 0.000 2.307 268 A HA 0.172 4.492 4.320 -0.000 0.000 0.218 268 A C 1.011 178.558 177.584 -0.061 0.000 1.228 268 A CA 0.519 52.558 52.037 0.004 0.000 0.857 268 A CB -0.950 18.053 19.000 0.004 0.000 0.897 268 A HN 0.206 nan 8.150 nan 0.000 0.495 269 T N -4.246 110.254 114.554 -0.089 0.000 2.940 269 T HA 0.406 4.756 4.350 -0.000 0.000 0.288 269 T C 0.014 174.665 174.700 -0.081 0.000 1.033 269 T CA -0.448 61.577 62.100 -0.127 0.000 1.033 269 T CB 1.474 70.268 68.868 -0.123 0.000 1.079 269 T HN 0.059 nan 8.240 nan 0.000 0.496 270 D N 0.602 120.972 120.400 -0.050 0.000 2.194 270 D HA -0.053 4.587 4.640 -0.000 0.000 0.204 270 D C 1.277 177.612 176.300 0.059 0.000 0.964 270 D CA 0.824 54.843 54.000 0.032 0.000 0.846 270 D CB 0.015 40.888 40.800 0.122 0.000 0.962 270 D HN 0.591 nan 8.370 nan 0.000 0.490 271 D N 0.629 121.087 120.400 0.097 0.000 2.178 271 D HA -0.112 4.528 4.640 -0.000 0.000 0.202 271 D C 2.036 178.451 176.300 0.191 0.000 0.974 271 D CA 0.350 54.496 54.000 0.243 0.000 0.841 271 D CB 0.045 41.019 40.800 0.289 0.000 0.953 271 D HN 0.133 nan 8.370 nan 0.000 0.478 272 R N 1.238 121.737 120.500 -0.002 0.000 2.070 272 R HA -0.126 4.214 4.340 -0.000 0.000 0.233 272 R C 2.192 178.433 176.300 -0.097 0.000 1.137 272 R CA 1.266 57.288 56.100 -0.130 0.000 0.945 272 R CB -0.184 29.891 30.300 -0.374 0.000 0.845 272 R HN 0.039 nan 8.270 nan 0.000 0.430 273 R N 0.837 121.290 120.500 -0.080 0.000 2.094 273 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 273 R C 2.223 178.521 176.300 -0.002 0.000 1.137 273 R CA 2.300 58.379 56.100 -0.034 0.000 0.943 273 R CB -0.463 29.832 30.300 -0.009 0.000 0.850 273 R HN 0.266 nan 8.270 nan 0.000 0.433 274 E N -0.425 119.780 120.200 0.008 0.000 2.077 274 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 274 E C 1.855 178.424 176.600 -0.051 0.000 0.989 274 E CA 1.932 58.311 56.400 -0.035 0.000 0.800 274 E CB -0.830 28.825 29.700 -0.075 0.000 0.746 274 E HN 0.454 nan 8.360 nan 0.000 0.452 275 G N 0.454 109.284 108.800 0.049 0.000 2.459 275 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 275 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 275 G C 1.692 176.655 174.900 0.105 0.000 1.183 275 G CA 1.280 46.452 45.100 0.121 0.000 0.776 275 G HN 0.299 nan 8.290 nan 0.000 0.552 276 M N 0.828 120.476 119.600 0.080 0.000 2.200 276 M HA -0.013 4.467 4.480 -0.000 0.000 0.265 276 M C 2.895 179.282 176.300 0.145 0.000 1.066 276 M CA 1.354 56.724 55.300 0.118 0.000 1.127 276 M CB -0.143 32.500 32.600 0.072 0.000 1.379 276 M HN 0.398 nan 8.290 nan 0.000 0.420 277 S N 0.891 116.636 115.700 0.075 0.000 2.368 277 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 277 S C 2.043 176.668 174.600 0.041 0.000 1.030 277 S CA 1.431 59.661 58.200 0.051 0.000 0.999 277 S CB -0.238 62.972 63.200 0.017 0.000 0.844 277 S HN 0.457 nan 8.310 nan 0.000 0.459 278 A N 0.580 123.415 122.820 0.025 0.000 1.940 278 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 278 A C 2.040 179.653 177.584 0.048 0.000 1.176 278 A CA 1.660 53.697 52.037 0.001 0.000 0.631 278 A CB -1.121 17.846 19.000 -0.053 0.000 0.814 278 A HN 0.736 nan 8.150 nan 0.000 0.446 279 F N 0.466 120.410 119.950 -0.011 0.000 2.113 279 F HA -0.098 4.429 4.527 -0.000 0.000 0.297 279 F C 2.202 178.007 175.800 0.008 0.000 1.103 279 F CA 1.829 59.833 58.000 0.007 0.000 1.248 279 F CB -0.329 38.687 39.000 0.026 0.000 0.999 279 F HN 0.013 nan 8.300 nan 0.000 0.475 280 V N 0.628 120.552 119.914 0.015 0.000 2.343 280 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 280 V C 1.832 177.844 176.094 -0.136 0.000 1.051 280 V CA 2.282 64.538 62.300 -0.074 0.000 1.036 280 V CB -0.697 31.163 31.823 0.062 0.000 0.654 280 V HN 0.336 nan 8.190 nan 0.000 0.451 281 E N -0.545 119.606 120.200 -0.083 0.000 2.463 281 E HA -0.011 4.338 4.350 -0.000 0.000 0.191 281 E C 0.286 176.823 176.600 -0.105 0.000 1.083 281 E CA -0.238 56.115 56.400 -0.077 0.000 0.872 281 E CB 0.008 29.681 29.700 -0.044 0.000 0.966 281 E HN 0.299 nan 8.360 nan 0.000 0.491 282 K N 1.055 121.351 120.400 -0.173 0.000 3.156 282 K HA -0.237 4.083 4.320 -0.000 0.000 0.266 282 K C -0.442 176.103 176.600 -0.092 0.000 0.966 282 K CA 0.784 56.971 56.287 -0.167 0.000 0.719 282 K CB -1.245 31.164 32.500 -0.152 0.000 1.333 282 K HN 0.366 nan 8.250 nan 0.000 0.468 283 R N -1.069 119.390 120.500 -0.069 0.000 2.836 283 R HA 0.432 4.772 4.340 -0.000 0.000 0.269 283 R C -0.808 175.467 176.300 -0.040 0.000 1.010 283 R CA -1.247 54.824 56.100 -0.049 0.000 0.930 283 R CB 1.140 31.410 30.300 -0.049 0.000 1.218 283 R HN 0.020 nan 8.270 nan 0.000 0.473 284 K N 1.199 121.574 120.400 -0.042 0.000 2.401 284 K HA 0.243 4.563 4.320 -0.000 0.000 0.278 284 K C -0.543 175.989 176.600 -0.113 0.000 1.018 284 K CA 0.046 56.303 56.287 -0.050 0.000 0.981 284 K CB 0.931 33.409 32.500 -0.036 0.000 0.933 284 K HN 0.657 nan 8.250 nan 0.000 0.477 285 A N 3.978 126.688 122.820 -0.183 0.000 2.388 285 A HA 0.130 4.450 4.320 -0.000 0.000 0.257 285 A C -0.139 177.152 177.584 -0.487 0.000 1.095 285 A CA -0.482 51.296 52.037 -0.432 0.000 0.791 285 A CB 0.262 18.814 19.000 -0.746 0.000 1.029 285 A HN 0.878 nan 8.150 nan 0.000 0.489 286 N N 2.490 120.902 118.700 -0.479 0.000 2.800 286 N HA 0.316 5.056 4.740 -0.000 0.000 0.240 286 N C -1.573 173.778 175.510 -0.266 0.000 1.096 286 N CA -0.106 52.777 53.050 -0.278 0.000 0.877 286 N CB 0.126 38.528 38.487 -0.141 0.000 1.138 286 N HN 0.417 nan 8.380 nan 0.000 0.509 287 F N 1.908 121.866 119.950 0.013 0.000 2.389 287 F HA 0.308 4.835 4.527 -0.000 0.000 0.337 287 F C 1.729 177.541 175.800 0.020 0.000 1.112 287 F CA -0.273 57.736 58.000 0.015 0.000 1.192 287 F CB 1.048 40.055 39.000 0.011 0.000 1.185 287 F HN 0.202 nan 8.300 nan 0.000 0.552 288 K N 0.811 121.358 120.400 0.244 0.000 2.506 288 K HA 0.129 4.449 4.320 -0.000 0.000 0.204 288 K C -0.792 175.897 176.600 0.149 0.000 1.045 288 K CA -0.108 56.268 56.287 0.148 0.000 1.074 288 K CB 0.261 32.823 32.500 0.103 0.000 0.842 288 K HN 0.605 nan 8.250 nan 0.000 0.514 289 D N 1.943 122.435 120.400 0.154 0.000 2.689 289 D HA -0.219 4.421 4.640 -0.000 0.000 0.237 289 D C -0.170 176.231 176.300 0.168 0.000 1.148 289 D CA 1.301 55.362 54.000 0.102 0.000 0.656 289 D CB -1.345 39.497 40.800 0.071 0.000 1.050 289 D HN 0.569 nan 8.370 nan 0.000 0.426 290 H N 0.000 119.093 119.070 0.039 0.000 2.539 290 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 290 H CA 0.000 56.065 56.048 0.028 0.000 1.023 290 H CB 0.000 29.780 29.762 0.030 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496