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 3g5i_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALPILLDCDP GHDDAIAIVL ALASPELDVK AITSSAGNQT PEKTLRNVLR DATA SEQUENCE MLTLLNRTDI PVAGGAVKPL MRELIIADNV HGESGLDGPA LPEPTFAPQN DATA SEQUENCE CTAVELMAKT LRESAEPVTI VSTGPQTNVA LLLNSHPELH SKIARIVIMG DATA SEQUENCE GAMGLGNWTP AAEFNIYVDP EAAEIVFQSG IPVVMAGLDV THKAQIHVED DATA SEQUENCE TERFRAIGNP VSTIVAELLD FFLXXXXXEK WGFVGAPLHD PCTIAWLLKP DATA SEQUENCE ELFTSVERWV GVETQGKYTQ GMTVVDYYYL TGNKPNATVM VDVDRQGFVD DATA SEQUENCE LLADRLKFYA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.571 177.584 -0.021 0.000 1.274 2 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 2 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 3 L N 3.790 124.998 121.223 -0.024 0.000 2.369 3 L HA 0.498 4.835 4.340 -0.005 0.000 0.279 3 L C -1.977 174.883 176.870 -0.017 0.000 1.108 3 L CA -1.232 53.596 54.840 -0.020 0.000 0.852 3 L CB 0.686 42.732 42.059 -0.022 0.000 1.169 3 L HN 0.488 nan 8.230 nan 0.000 0.452 4 P HA 0.180 nan 4.420 nan 0.000 0.276 4 P C -0.908 176.385 177.300 -0.012 0.000 1.243 4 P CA 0.017 63.109 63.100 -0.014 0.000 0.768 4 P CB 0.597 32.289 31.700 -0.013 0.000 0.856 5 I N 0.940 121.502 120.570 -0.013 0.000 2.785 5 I HA 0.542 4.709 4.170 -0.005 0.000 0.302 5 I C -1.439 174.670 176.117 -0.013 0.000 1.069 5 I CA -1.781 59.512 61.300 -0.011 0.000 1.045 5 I CB 2.271 40.268 38.000 -0.006 0.000 1.236 5 I HN 0.070 nan 8.210 nan 0.000 0.429 6 L N 5.331 126.544 121.223 -0.017 0.000 2.296 6 L HA 0.489 4.826 4.340 -0.005 0.000 0.286 6 L C -0.866 175.994 176.870 -0.017 0.000 1.023 6 L CA -0.803 54.027 54.840 -0.018 0.000 0.812 6 L CB 1.791 43.835 42.059 -0.025 0.000 1.223 6 L HN 0.526 nan 8.230 nan 0.000 0.421 7 L N 3.632 124.848 121.223 -0.011 0.000 2.296 7 L HA 0.481 4.818 4.340 -0.005 0.000 0.286 7 L C -0.925 175.938 176.870 -0.011 0.000 1.023 7 L CA 0.089 54.924 54.840 -0.009 0.000 0.812 7 L CB 1.557 43.615 42.059 -0.001 0.000 1.223 7 L HN 0.479 nan 8.230 nan 0.000 0.421 8 D N 4.186 124.575 120.400 -0.019 0.000 2.502 8 D HA 0.694 5.331 4.640 -0.005 0.000 0.249 8 D C -1.161 175.127 176.300 -0.020 0.000 1.092 8 D CA -0.121 53.866 54.000 -0.022 0.000 0.839 8 D CB 1.142 41.923 40.800 -0.032 0.000 1.264 8 D HN 0.866 nan 8.370 nan 0.000 0.511 9 C N 2.445 121.735 119.300 -0.017 0.000 3.306 9 C HA 0.747 5.205 4.460 -0.005 0.000 0.335 9 C C -1.735 173.243 174.990 -0.019 0.000 1.382 9 C CA -0.881 58.129 59.018 -0.013 0.000 1.254 9 C CB 1.697 29.434 27.740 -0.004 0.000 1.555 9 C HN 0.657 nan 8.230 nan 0.000 0.463 10 D N -0.626 119.760 120.400 -0.023 0.000 2.739 10 D HA 0.353 4.990 4.640 -0.005 0.000 0.335 10 D C -2.978 173.280 176.300 -0.071 0.000 1.216 10 D CA -1.162 52.815 54.000 -0.039 0.000 0.808 10 D CB 0.326 41.112 40.800 -0.023 0.000 1.121 10 D HN 0.419 nan 8.370 nan 0.000 0.499 11 P HA 0.370 nan 4.420 nan 0.000 0.267 11 P C 0.721 177.949 177.300 -0.119 0.000 1.205 11 P CA 0.799 63.854 63.100 -0.075 0.000 0.765 11 P CB 0.753 32.416 31.700 -0.062 0.000 0.828 12 G N 2.720 111.434 108.800 -0.145 0.000 3.399 12 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.685 12 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.685 12 G C 0.346 175.319 174.900 0.122 0.000 0.952 12 G CA -0.534 44.514 45.100 -0.085 0.000 0.793 12 G HN 0.555 nan 8.290 nan 0.000 0.492 13 H N 1.397 120.627 119.070 0.268 0.000 2.353 13 H HA -0.077 4.476 4.556 -0.005 0.000 0.300 13 H C 2.453 177.981 175.328 0.333 0.000 1.090 13 H CA 2.247 58.433 56.048 0.229 0.000 1.327 13 H CB 0.173 29.949 29.762 0.023 0.000 1.383 13 H HN 0.724 nan 8.280 nan 0.000 0.508 14 D N 0.457 121.218 120.400 0.601 0.000 2.149 14 D HA -0.121 4.516 4.640 -0.005 0.000 0.201 14 D C 1.173 177.599 176.300 0.211 0.000 0.972 14 D CA 1.097 55.320 54.000 0.372 0.000 0.835 14 D CB -0.606 40.379 40.800 0.309 0.000 0.966 14 D HN 0.369 nan 8.370 nan 0.000 0.476 15 D N 1.648 122.145 120.400 0.162 0.000 2.116 15 D HA -0.138 4.499 4.640 -0.005 0.000 0.193 15 D C 2.238 178.574 176.300 0.059 0.000 0.998 15 D CA 2.408 56.458 54.000 0.082 0.000 0.836 15 D CB -0.276 40.545 40.800 0.036 0.000 0.951 15 D HN 0.350 nan 8.370 nan 0.000 0.449 16 A N 0.434 123.285 122.820 0.051 0.000 1.908 16 A HA -0.188 4.129 4.320 -0.005 0.000 0.218 16 A C 2.223 179.816 177.584 0.015 0.000 1.181 16 A CA 1.216 53.258 52.037 0.008 0.000 0.627 16 A CB -0.822 18.155 19.000 -0.039 0.000 0.818 16 A HN 0.232 nan 8.150 nan 0.000 0.445 17 I N -0.495 120.109 120.570 0.057 0.000 2.439 17 I HA -0.199 3.968 4.170 -0.005 0.000 0.251 17 I C 2.864 178.995 176.117 0.022 0.000 1.139 17 I CA 0.790 62.107 61.300 0.029 0.000 1.438 17 I CB -0.232 37.809 38.000 0.069 0.000 1.085 17 I HN 0.353 nan 8.210 nan 0.000 0.427 18 A N 1.107 123.961 122.820 0.056 0.000 1.930 18 A HA -0.145 4.172 4.320 -0.005 0.000 0.217 18 A C 2.275 179.875 177.584 0.026 0.000 1.175 18 A CA 1.343 53.411 52.037 0.053 0.000 0.627 18 A CB -0.683 18.360 19.000 0.072 0.000 0.815 18 A HN 0.347 nan 8.150 nan 0.000 0.443 19 I N -0.519 120.062 120.570 0.019 0.000 2.142 19 I HA -0.235 3.932 4.170 -0.005 0.000 0.240 19 I C 2.381 178.504 176.117 0.010 0.000 1.078 19 I CA 1.282 62.588 61.300 0.010 0.000 1.343 19 I CB -0.519 37.485 38.000 0.007 0.000 1.046 19 I HN 0.150 nan 8.210 nan 0.000 0.405 20 V N 0.924 120.836 119.914 -0.004 0.000 2.250 20 V HA -0.330 3.788 4.120 -0.005 0.000 0.250 20 V C 2.455 178.594 176.094 0.075 0.000 1.060 20 V CA 2.214 64.521 62.300 0.013 0.000 1.030 20 V CB -0.714 31.064 31.823 -0.074 0.000 0.643 20 V HN 0.396 nan 8.190 nan 0.000 0.445 21 L N 0.686 121.914 121.223 0.009 0.000 2.017 21 L HA -0.089 4.248 4.340 -0.005 0.000 0.208 21 L C 2.427 179.263 176.870 -0.057 0.000 1.073 21 L CA 2.450 57.275 54.840 -0.025 0.000 0.745 21 L CB -1.054 40.985 42.059 -0.034 0.000 0.894 21 L HN 0.228 nan 8.230 nan 0.000 0.432 22 A N -0.818 121.980 122.820 -0.037 0.000 1.902 22 A HA -0.148 4.170 4.320 -0.005 0.000 0.217 22 A C 2.042 179.554 177.584 -0.120 0.000 1.181 22 A CA 1.862 53.863 52.037 -0.060 0.000 0.623 22 A CB -0.827 18.158 19.000 -0.026 0.000 0.818 22 A HN 0.431 nan 8.150 nan 0.000 0.443 23 L N -0.765 120.399 121.223 -0.098 0.000 2.376 23 L HA 0.064 4.401 4.340 -0.005 0.000 0.219 23 L C 2.474 179.004 176.870 -0.567 0.000 1.133 23 L CA 1.334 56.077 54.840 -0.161 0.000 0.816 23 L CB -0.672 41.399 42.059 0.019 0.000 0.933 23 L HN 0.384 nan 8.230 nan 0.000 0.449 24 A N -2.128 120.305 122.820 -0.646 0.000 2.278 24 A HA 0.231 4.548 4.320 -0.005 0.000 0.212 24 A C 0.851 177.910 177.584 -0.876 0.000 1.213 24 A CA 0.075 51.310 52.037 -1.338 0.000 0.840 24 A CB -0.219 18.384 19.000 -0.661 0.000 0.866 24 A HN 0.231 nan 8.150 nan 0.000 0.489 25 S N 1.116 116.506 115.700 -0.516 0.000 2.594 25 S HA 0.415 4.882 4.470 -0.005 0.000 0.322 25 S C -2.368 172.106 174.600 -0.210 0.000 1.085 25 S CA -0.934 57.103 58.200 -0.272 0.000 1.116 25 S CB 1.551 64.654 63.200 -0.161 0.000 0.979 25 S HN 0.184 nan 8.310 nan 0.000 0.465 26 P HA 0.033 nan 4.420 nan 0.000 0.236 26 P C 0.632 177.900 177.300 -0.052 0.000 1.177 26 P CA 0.462 63.519 63.100 -0.072 0.000 0.773 26 P CB 0.121 31.817 31.700 -0.007 0.000 0.878 27 E N -0.283 119.884 120.200 -0.056 0.000 2.273 27 E HA -0.103 4.244 4.350 -0.005 0.000 0.198 27 E C 0.412 176.984 176.600 -0.047 0.000 1.002 27 E CA 0.784 57.155 56.400 -0.047 0.000 0.828 27 E CB -0.527 29.143 29.700 -0.050 0.000 0.747 27 E HN 0.321 nan 8.360 nan 0.000 0.491 28 L N 0.827 122.015 121.223 -0.058 0.000 2.322 28 L HA 0.379 4.716 4.340 -0.005 0.000 0.281 28 L C -0.557 176.285 176.870 -0.047 0.000 1.014 28 L CA -0.965 53.846 54.840 -0.049 0.000 0.815 28 L CB 1.493 43.522 42.059 -0.051 0.000 1.247 28 L HN -0.186 nan 8.230 nan 0.000 0.421 29 D N 2.507 122.887 120.400 -0.033 0.000 2.454 29 D HA 0.258 4.896 4.640 -0.005 0.000 0.225 29 D C -0.716 175.570 176.300 -0.023 0.000 1.081 29 D CA -0.314 53.669 54.000 -0.027 0.000 0.864 29 D CB 1.566 42.353 40.800 -0.020 0.000 1.040 29 D HN 0.073 nan 8.370 nan 0.000 0.517 30 V N 6.251 126.150 119.914 -0.024 0.000 2.415 30 V HA 0.074 4.191 4.120 -0.005 0.000 0.267 30 V C 1.500 177.588 176.094 -0.011 0.000 1.042 30 V CA -0.124 62.166 62.300 -0.016 0.000 1.000 30 V CB 1.069 32.883 31.823 -0.014 0.000 1.015 30 V HN 0.430 nan 8.190 nan 0.000 0.478 31 K N 3.551 123.945 120.400 -0.010 0.000 2.186 31 K HA 0.367 4.685 4.320 -0.005 0.000 0.202 31 K C 0.552 177.151 176.600 -0.002 0.000 1.052 31 K CA 0.980 57.262 56.287 -0.009 0.000 0.965 31 K CB 0.363 32.856 32.500 -0.012 0.000 0.746 31 K HN 0.749 nan 8.250 nan 0.000 0.457 32 A N 0.436 123.256 122.820 0.001 0.000 2.608 32 A HA 0.666 4.983 4.320 -0.005 0.000 0.292 32 A C -1.476 176.117 177.584 0.014 0.000 1.066 32 A CA -0.749 51.295 52.037 0.012 0.000 0.676 32 A CB 1.019 20.024 19.000 0.008 0.000 1.277 32 A HN 0.049 nan 8.150 nan 0.000 0.413 33 I N 1.700 122.287 120.570 0.028 0.000 2.466 33 I HA 0.546 4.713 4.170 -0.005 0.000 0.289 33 I C 0.114 176.241 176.117 0.017 0.000 1.026 33 I CA -0.481 60.832 61.300 0.022 0.000 1.078 33 I CB 2.371 40.391 38.000 0.033 0.000 1.249 33 I HN 0.820 nan 8.210 nan 0.000 0.429 34 T N 1.237 115.792 114.554 0.002 0.000 2.930 34 T HA 0.686 5.034 4.350 -0.005 0.000 0.290 34 T C -0.260 174.432 174.700 -0.013 0.000 1.052 34 T CA -0.840 61.257 62.100 -0.005 0.000 1.017 34 T CB 1.882 70.745 68.868 -0.009 0.000 1.137 34 T HN 0.555 nan 8.240 nan 0.000 0.511 35 S N 0.635 116.325 115.700 -0.018 0.000 2.473 35 S HA 0.721 5.188 4.470 -0.005 0.000 0.307 35 S C -0.028 174.558 174.600 -0.023 0.000 1.094 35 S CA -0.794 57.392 58.200 -0.023 0.000 1.070 35 S CB 1.139 64.322 63.200 -0.029 0.000 1.019 35 S HN 1.107 nan 8.310 nan 0.000 0.480 36 S N 1.893 117.579 115.700 -0.024 0.000 2.713 36 S HA 0.889 5.356 4.470 -0.005 0.000 0.283 36 S C -0.088 174.500 174.600 -0.020 0.000 1.161 36 S CA -0.861 57.325 58.200 -0.024 0.000 0.999 36 S CB 1.102 64.285 63.200 -0.028 0.000 1.039 36 S HN 1.407 nan 8.310 nan 0.000 0.548 37 A N -0.420 122.389 122.820 -0.019 0.000 2.350 37 A HA 0.922 5.239 4.320 -0.005 0.000 0.324 37 A C 0.627 178.214 177.584 0.005 0.000 1.118 37 A CA -0.164 51.869 52.037 -0.006 0.000 0.783 37 A CB 0.967 19.962 19.000 -0.008 0.000 1.236 37 A HN 1.687 nan 8.150 nan 0.000 0.457 38 G N 0.651 109.484 108.800 0.055 0.000 2.953 38 G HA2 -0.042 3.915 3.960 -0.005 0.000 0.109 38 G HA3 -0.042 3.915 3.960 -0.005 0.000 0.109 38 G C 0.763 175.826 174.900 0.272 0.000 1.058 38 G CA 0.477 45.678 45.100 0.168 0.000 1.189 38 G HN 0.480 nan 8.290 nan 0.000 0.428 39 N N 0.678 119.444 118.700 0.110 0.000 2.091 39 N HA -0.033 4.705 4.740 -0.005 0.000 0.193 39 N C 0.951 176.430 175.510 -0.051 0.000 1.021 39 N CA 1.426 54.385 53.050 -0.152 0.000 0.862 39 N CB 0.020 38.264 38.487 -0.405 0.000 1.018 39 N HN 0.410 nan 8.380 nan 0.000 0.429 40 Q N -1.330 118.464 119.800 -0.011 0.000 2.857 40 Q HA 0.215 4.552 4.340 -0.005 0.000 0.319 40 Q C -0.468 175.544 176.000 0.020 0.000 0.963 40 Q CA -0.457 55.353 55.803 0.013 0.000 0.770 40 Q CB 1.227 29.958 28.738 -0.012 0.000 1.492 40 Q HN 0.245 nan 8.270 nan 0.000 0.493 41 T N -1.290 113.275 114.554 0.019 0.000 2.855 41 T HA 0.116 4.463 4.350 -0.005 0.000 0.314 41 T C -1.675 173.023 174.700 -0.004 0.000 1.077 41 T CA -0.820 61.288 62.100 0.012 0.000 1.095 41 T CB 0.201 69.076 68.868 0.011 0.000 0.987 41 T HN 0.332 nan 8.240 nan 0.000 0.546 42 P HA -0.035 nan 4.420 nan 0.000 0.221 42 P C 1.048 178.333 177.300 -0.025 0.000 1.150 42 P CA 0.934 64.023 63.100 -0.017 0.000 0.800 42 P CB 0.113 31.803 31.700 -0.016 0.000 0.787 43 E N 0.525 120.712 120.200 -0.022 0.000 2.118 43 E HA -0.157 4.190 4.350 -0.005 0.000 0.195 43 E C 2.046 178.623 176.600 -0.038 0.000 0.992 43 E CA 1.420 57.802 56.400 -0.030 0.000 0.804 43 E CB -0.478 29.207 29.700 -0.024 0.000 0.741 43 E HN 0.329 nan 8.360 nan 0.000 0.458 44 K N -0.449 119.931 120.400 -0.033 0.000 2.137 44 K HA -0.020 4.298 4.320 -0.005 0.000 0.202 44 K C 2.303 178.872 176.600 -0.052 0.000 1.052 44 K CA 1.417 57.679 56.287 -0.042 0.000 0.961 44 K CB -0.012 32.469 32.500 -0.032 0.000 0.741 44 K HN 0.263 nan 8.250 nan 0.000 0.452 45 T N 0.705 115.232 114.554 -0.046 0.000 2.708 45 T HA -0.157 4.190 4.350 -0.005 0.000 0.266 45 T C 1.906 176.574 174.700 -0.054 0.000 1.037 45 T CA 0.939 63.008 62.100 -0.051 0.000 1.146 45 T CB -0.401 68.442 68.868 -0.041 0.000 0.865 45 T HN 0.051 nan 8.240 nan 0.000 0.435 46 L N 1.771 122.962 121.223 -0.053 0.000 1.989 46 L HA 0.007 4.344 4.340 -0.005 0.000 0.211 46 L C 2.829 179.648 176.870 -0.085 0.000 1.071 46 L CA 2.143 56.944 54.840 -0.064 0.000 0.749 46 L CB -0.905 41.116 42.059 -0.064 0.000 0.890 46 L HN 0.305 nan 8.230 nan 0.000 0.431 47 R N -0.656 119.794 120.500 -0.084 0.000 2.096 47 R HA -0.209 4.128 4.340 -0.005 0.000 0.240 47 R C 1.981 178.228 176.300 -0.089 0.000 1.139 47 R CA 1.971 58.014 56.100 -0.095 0.000 0.952 47 R CB -0.340 29.913 30.300 -0.078 0.000 0.854 47 R HN 0.478 nan 8.270 nan 0.000 0.436 48 N N 0.007 118.659 118.700 -0.080 0.000 2.309 48 N HA -0.098 4.639 4.740 -0.005 0.000 0.182 48 N C 1.703 177.178 175.510 -0.059 0.000 1.018 48 N CA 1.061 54.062 53.050 -0.081 0.000 0.876 48 N CB -0.122 38.308 38.487 -0.095 0.000 0.972 48 N HN 0.078 nan 8.380 nan 0.000 0.434 49 V N 1.398 121.283 119.914 -0.048 0.000 2.343 49 V HA -0.151 3.966 4.120 -0.005 0.000 0.247 49 V C 2.302 178.403 176.094 0.012 0.000 1.051 49 V CA 1.153 63.444 62.300 -0.015 0.000 1.036 49 V CB -0.451 31.365 31.823 -0.011 0.000 0.654 49 V HN 0.225 nan 8.190 nan 0.000 0.451 50 L N -0.706 120.481 121.223 -0.059 0.000 2.093 50 L HA -0.144 4.193 4.340 -0.005 0.000 0.208 50 L C 2.791 179.680 176.870 0.031 0.000 1.085 50 L CA 1.541 56.316 54.840 -0.108 0.000 0.755 50 L CB -0.577 41.278 42.059 -0.341 0.000 0.904 50 L HN 0.231 nan 8.230 nan 0.000 0.435 51 R N -0.806 119.684 120.500 -0.016 0.000 2.075 51 R HA -0.118 4.219 4.340 -0.005 0.000 0.232 51 R C 2.304 178.614 176.300 0.016 0.000 1.126 51 R CA 1.145 57.242 56.100 -0.004 0.000 0.963 51 R CB -0.266 30.006 30.300 -0.047 0.000 0.858 51 R HN 0.262 nan 8.270 nan 0.000 0.435 52 M N 0.638 120.241 119.600 0.004 0.000 2.086 52 M HA -0.114 4.363 4.480 -0.005 0.000 0.261 52 M C 2.352 178.672 176.300 0.034 0.000 1.067 52 M CA 1.525 56.821 55.300 -0.006 0.000 1.116 52 M CB -0.825 31.763 32.600 -0.019 0.000 1.348 52 M HN 0.153 nan 8.290 nan 0.000 0.407 53 L N -0.717 120.570 121.223 0.107 0.000 2.083 53 L HA -0.199 4.138 4.340 -0.005 0.000 0.209 53 L C 2.377 179.311 176.870 0.107 0.000 1.083 53 L CA 1.157 56.073 54.840 0.128 0.000 0.752 53 L CB -1.018 41.178 42.059 0.229 0.000 0.899 53 L HN 0.320 nan 8.230 nan 0.000 0.433 54 T N 0.442 115.116 114.554 0.200 0.000 2.684 54 T HA -0.234 4.114 4.350 -0.005 0.000 0.267 54 T C 1.841 176.571 174.700 0.050 0.000 1.036 54 T CA 1.655 63.837 62.100 0.136 0.000 1.148 54 T CB -0.338 68.625 68.868 0.158 0.000 0.863 54 T HN 0.187 nan 8.240 nan 0.000 0.436 55 L N 0.794 122.031 121.223 0.024 0.000 2.012 55 L HA 0.040 4.377 4.340 -0.005 0.000 0.210 55 L C 1.832 178.688 176.870 -0.022 0.000 1.073 55 L CA 1.763 56.593 54.840 -0.017 0.000 0.748 55 L CB -0.494 41.532 42.059 -0.054 0.000 0.891 55 L HN 0.246 nan 8.230 nan 0.000 0.431 56 L N -0.144 121.072 121.223 -0.012 0.000 2.612 56 L HA 0.084 4.421 4.340 -0.005 0.000 0.230 56 L C 0.855 177.783 176.870 0.096 0.000 1.140 56 L CA 0.428 55.286 54.840 0.030 0.000 0.896 56 L CB -0.818 41.263 42.059 0.038 0.000 1.065 56 L HN 0.542 nan 8.230 nan 0.000 0.447 57 N N 1.687 120.410 118.700 0.039 0.000 2.727 57 N HA -0.192 4.545 4.740 -0.005 0.000 0.249 57 N C -0.120 175.386 175.510 -0.007 0.000 1.048 57 N CA -0.019 53.038 53.050 0.012 0.000 0.714 57 N CB -0.084 38.426 38.487 0.038 0.000 0.959 57 N HN 0.244 nan 8.380 nan 0.000 0.544 58 R N 0.661 121.135 120.500 -0.044 0.000 2.989 58 R HA 0.101 4.438 4.340 -0.005 0.000 0.340 58 R C 1.354 177.495 176.300 -0.265 0.000 1.205 58 R CA 0.295 56.342 56.100 -0.088 0.000 1.235 58 R CB -0.045 30.246 30.300 -0.014 0.000 1.394 58 R HN 0.411 nan 8.270 nan 0.000 0.598 59 T N -2.497 111.792 114.554 -0.440 0.000 3.098 59 T HA -0.128 4.219 4.350 -0.005 0.000 0.266 59 T C 1.188 175.475 174.700 -0.687 0.000 1.145 59 T CA 1.125 62.615 62.100 -1.017 0.000 1.092 59 T CB -0.003 68.323 68.868 -0.904 0.000 0.908 59 T HN 0.306 nan 8.240 nan 0.000 0.526 60 D N 1.192 121.397 120.400 -0.324 0.000 2.312 60 D HA -0.035 4.602 4.640 -0.005 0.000 0.211 60 D C 0.779 177.010 176.300 -0.114 0.000 0.964 60 D CA 0.099 53.996 54.000 -0.172 0.000 0.877 60 D CB -0.355 40.384 40.800 -0.102 0.000 0.924 60 D HN 0.465 nan 8.370 nan 0.000 0.515 61 I N 2.864 123.363 120.570 -0.118 0.000 2.452 61 I HA 0.112 4.279 4.170 -0.005 0.000 0.287 61 I C -2.057 174.082 176.117 0.038 0.000 1.079 61 I CA -1.937 59.346 61.300 -0.029 0.000 1.387 61 I CB 0.886 38.882 38.000 -0.008 0.000 1.404 61 I HN -0.236 nan 8.210 nan 0.000 0.522 62 P HA 0.125 nan 4.420 nan 0.000 0.271 62 P C -0.705 176.660 177.300 0.109 0.000 1.216 62 P CA -0.006 63.150 63.100 0.093 0.000 0.771 62 P CB 1.011 32.741 31.700 0.049 0.000 0.864 63 V N 2.564 122.563 119.914 0.141 0.000 2.656 63 V HA 0.780 4.897 4.120 -0.005 0.000 0.307 63 V C -0.004 176.108 176.094 0.030 0.000 1.051 63 V CA -0.655 61.697 62.300 0.087 0.000 0.893 63 V CB 1.839 33.721 31.823 0.099 0.000 0.999 63 V HN 0.793 nan 8.190 nan 0.000 0.426 64 A N 2.687 125.511 122.820 0.008 0.000 2.515 64 A HA 0.871 5.188 4.320 -0.005 0.000 0.298 64 A C -0.072 177.502 177.584 -0.017 0.000 1.059 64 A CA -0.158 51.874 52.037 -0.008 0.000 0.698 64 A CB 1.752 20.752 19.000 -0.000 0.000 1.289 64 A HN 1.144 nan 8.150 nan 0.000 0.404 65 G N 0.242 109.027 108.800 -0.025 0.000 2.415 65 G HA2 0.525 4.482 3.960 -0.005 0.000 0.269 65 G HA3 0.525 4.482 3.960 -0.005 0.000 0.269 65 G C 0.385 175.274 174.900 -0.018 0.000 1.209 65 G CA 0.391 45.475 45.100 -0.026 0.000 0.835 65 G HN 1.193 nan 8.290 nan 0.000 0.534 66 G N -0.057 108.732 108.800 -0.018 0.000 2.736 66 G HA2 0.670 4.627 3.960 -0.005 0.000 0.229 66 G HA3 0.670 4.627 3.960 -0.005 0.000 0.229 66 G C 0.480 175.371 174.900 -0.015 0.000 1.380 66 G CA -0.019 45.072 45.100 -0.015 0.000 1.040 66 G HN 1.181 nan 8.290 nan 0.000 0.568 67 A N -0.852 121.958 122.820 -0.016 0.000 2.587 67 A HA 0.304 4.621 4.320 -0.005 0.000 0.235 67 A C 1.565 179.138 177.584 -0.018 0.000 1.044 67 A CA 0.532 52.559 52.037 -0.017 0.000 0.754 67 A CB 0.305 19.293 19.000 -0.020 0.000 0.968 67 A HN 1.654 nan 8.150 nan 0.000 0.509 68 V N -0.258 119.647 119.914 -0.016 0.000 3.461 68 V HA 0.224 4.341 4.120 -0.005 0.000 0.267 68 V C 0.484 176.569 176.094 -0.015 0.000 1.186 68 V CA 1.422 63.713 62.300 -0.014 0.000 1.154 68 V CB -1.699 30.118 31.823 -0.010 0.000 0.802 68 V HN 0.984 nan 8.190 nan 0.000 0.474 69 K N -1.326 119.061 120.400 -0.021 0.000 2.607 69 K HA 0.602 4.919 4.320 -0.005 0.000 0.287 69 K C -3.455 173.121 176.600 -0.040 0.000 0.996 69 K CA -1.871 54.400 56.287 -0.027 0.000 0.876 69 K CB 0.848 33.336 32.500 -0.020 0.000 1.496 69 K HN -0.115 nan 8.250 nan 0.000 0.415 70 P HA 0.033 nan 4.420 nan 0.000 0.269 70 P C 0.931 178.198 177.300 -0.056 0.000 1.217 70 P CA -0.390 62.668 63.100 -0.071 0.000 0.783 70 P CB 0.422 32.061 31.700 -0.103 0.000 0.898 71 L N 0.560 121.751 121.223 -0.054 0.000 2.010 71 L HA -0.226 4.111 4.340 -0.005 0.000 0.219 71 L C 1.670 178.516 176.870 -0.039 0.000 1.077 71 L CA 2.079 56.894 54.840 -0.041 0.000 0.773 71 L CB -0.572 41.464 42.059 -0.038 0.000 0.892 71 L HN 0.478 nan 8.230 nan 0.000 0.436 72 M N -1.825 117.745 119.600 -0.049 0.000 2.511 72 M HA 0.256 4.734 4.480 -0.005 0.000 0.387 72 M C -0.251 176.018 176.300 -0.052 0.000 1.112 72 M CA 0.056 55.330 55.300 -0.044 0.000 0.921 72 M CB 1.129 33.703 32.600 -0.043 0.000 1.501 72 M HN 0.057 nan 8.290 nan 0.000 0.538 73 R N -0.039 120.424 120.500 -0.061 0.000 2.817 73 R HA 0.481 4.818 4.340 -0.005 0.000 0.268 73 R C -0.727 175.544 176.300 -0.048 0.000 1.027 73 R CA -1.027 55.034 56.100 -0.065 0.000 0.928 73 R CB 1.761 31.994 30.300 -0.112 0.000 1.228 73 R HN -0.046 nan 8.270 nan 0.000 0.469 74 E N 1.239 121.420 120.200 -0.031 0.000 2.366 74 E HA 0.080 4.427 4.350 -0.005 0.000 0.266 74 E C -0.429 176.162 176.600 -0.014 0.000 1.051 74 E CA -0.611 55.783 56.400 -0.010 0.000 0.884 74 E CB 0.708 30.416 29.700 0.013 0.000 1.006 74 E HN 0.212 nan 8.360 nan 0.000 0.417 75 L N 3.651 124.873 121.223 -0.003 0.000 2.499 75 L HA 0.100 4.437 4.340 -0.005 0.000 0.273 75 L C 0.010 176.909 176.870 0.049 0.000 1.195 75 L CA 0.542 55.385 54.840 0.004 0.000 0.882 75 L CB -0.184 41.883 42.059 0.014 0.000 1.133 75 L HN 0.414 nan 8.230 nan 0.000 0.483 76 I N 4.276 124.880 120.570 0.057 0.000 2.646 76 I HA 0.629 4.796 4.170 -0.005 0.000 0.299 76 I C -0.511 175.720 176.117 0.190 0.000 1.036 76 I CA -0.941 60.454 61.300 0.158 0.000 1.074 76 I CB 1.927 40.087 38.000 0.267 0.000 1.258 76 I HN 0.647 nan 8.210 nan 0.000 0.430 77 I N 2.214 122.934 120.570 0.249 0.000 2.693 77 I HA 0.770 4.937 4.170 -0.005 0.000 0.303 77 I C 0.224 176.467 176.117 0.210 0.000 1.025 77 I CA -0.977 60.476 61.300 0.255 0.000 1.086 77 I CB 2.117 40.207 38.000 0.151 0.000 1.268 77 I HN 0.740 nan 8.210 nan 0.000 0.440 78 A N 3.423 126.207 122.820 -0.059 0.000 3.026 78 A HA 0.095 4.412 4.320 -0.005 0.000 0.272 78 A C 0.704 178.354 177.584 0.110 0.000 1.782 78 A CA -0.167 51.719 52.037 -0.253 0.000 1.451 78 A CB -0.834 17.714 19.000 -0.754 0.000 1.081 78 A HN 0.922 nan 8.150 nan 0.000 0.611 79 D N 2.249 122.758 120.400 0.181 0.000 2.098 79 D HA -0.198 4.440 4.640 -0.005 0.000 0.207 79 D C 1.673 178.085 176.300 0.187 0.000 0.979 79 D CA 2.118 56.224 54.000 0.177 0.000 0.878 79 D CB 0.027 40.933 40.800 0.178 0.000 1.028 79 D HN 0.536 nan 8.370 nan 0.000 0.452 80 N N 0.167 118.973 118.700 0.177 0.000 2.446 80 N HA -0.076 4.661 4.740 -0.005 0.000 0.179 80 N C 1.919 177.515 175.510 0.143 0.000 1.054 80 N CA 0.536 53.679 53.050 0.154 0.000 0.905 80 N CB -0.620 37.937 38.487 0.117 0.000 0.973 80 N HN 0.208 nan 8.380 nan 0.000 0.448 81 V N 1.229 121.223 119.914 0.134 0.000 2.255 81 V HA -0.221 3.896 4.120 -0.005 0.000 0.247 81 V C 1.809 177.900 176.094 -0.006 0.000 1.051 81 V CA 1.698 64.021 62.300 0.038 0.000 1.018 81 V CB -0.648 31.167 31.823 -0.012 0.000 0.641 81 V HN 0.486 nan 8.190 nan 0.000 0.445 82 H N -0.532 118.671 119.070 0.222 0.000 2.551 82 H HA 0.361 4.914 4.556 -0.005 0.000 0.271 82 H C 1.371 176.874 175.328 0.292 0.000 0.984 82 H CA 0.711 56.923 56.048 0.274 0.000 1.164 82 H CB 0.126 30.020 29.762 0.219 0.000 1.437 82 H HN 0.526 nan 8.280 nan 0.000 0.550 83 G N 1.806 110.828 108.800 0.370 0.000 2.692 83 G HA2 -0.392 3.565 3.960 -0.005 0.000 0.248 83 G HA3 -0.392 3.565 3.960 -0.005 0.000 0.248 83 G C 0.904 175.896 174.900 0.153 0.000 1.340 83 G CA 0.585 45.861 45.100 0.292 0.000 0.896 83 G HN 0.379 nan 8.290 nan 0.000 0.570 84 E N 0.046 120.306 120.200 0.099 0.000 2.026 84 E HA -0.180 4.167 4.350 -0.005 0.000 0.206 84 E C 2.873 179.481 176.600 0.013 0.000 1.028 84 E CA 3.648 60.078 56.400 0.050 0.000 0.845 84 E CB -0.780 28.941 29.700 0.035 0.000 0.772 84 E HN 1.289 nan 8.360 nan 0.000 0.462 85 S N -2.007 113.672 115.700 -0.036 0.000 2.501 85 S HA 0.242 4.709 4.470 -0.005 0.000 0.220 85 S C 1.664 176.219 174.600 -0.076 0.000 0.997 85 S CA 0.830 58.993 58.200 -0.062 0.000 0.919 85 S CB 0.303 63.446 63.200 -0.095 0.000 0.778 85 S HN 0.749 nan 8.310 nan 0.000 0.523 86 G N 0.743 109.501 108.800 -0.069 0.000 2.232 86 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.226 86 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.226 86 G C 0.170 174.942 174.900 -0.214 0.000 0.996 86 G CA 0.129 45.191 45.100 -0.063 0.000 0.626 86 G HN 0.555 nan 8.290 nan 0.000 0.509 87 L N 1.662 122.655 121.223 -0.383 0.000 3.025 87 L HA 0.336 4.673 4.340 -0.005 0.000 0.307 87 L C -0.621 175.861 176.870 -0.647 0.000 1.303 87 L CA -0.811 53.587 54.840 -0.736 0.000 0.817 87 L CB 0.675 42.463 42.059 -0.452 0.000 1.227 87 L HN -0.012 nan 8.230 nan 0.000 0.571 88 D N 0.430 120.436 120.400 -0.657 0.000 2.368 88 D HA 0.526 5.163 4.640 -0.005 0.000 0.240 88 D C 1.017 176.865 176.300 -0.754 0.000 1.169 88 D CA 1.412 55.002 54.000 -0.683 0.000 0.906 88 D CB 1.528 41.826 40.800 -0.836 0.000 1.187 88 D HN 0.376 nan 8.370 nan 0.000 0.435 89 G N 0.857 109.430 108.800 -0.378 0.000 2.261 89 G HA2 -0.140 3.817 3.960 -0.005 0.000 0.228 89 G HA3 -0.140 3.817 3.960 -0.005 0.000 0.228 89 G C -2.173 172.693 174.900 -0.056 0.000 2.090 89 G CA -0.314 44.721 45.100 -0.109 0.000 1.588 89 G HN 0.613 nan 8.290 nan 0.000 0.520 90 P HA 0.597 nan 4.420 nan 0.000 0.276 90 P C -0.140 177.121 177.300 -0.065 0.000 1.244 90 P CA 0.631 63.703 63.100 -0.048 0.000 0.801 90 P CB 1.141 32.811 31.700 -0.051 0.000 1.006 91 A N 2.729 125.524 122.820 -0.042 0.000 2.454 91 A HA 0.409 4.726 4.320 -0.005 0.000 0.260 91 A C 0.127 177.679 177.584 -0.053 0.000 1.106 91 A CA -0.196 51.814 52.037 -0.044 0.000 0.780 91 A CB -0.600 18.384 19.000 -0.026 0.000 1.044 91 A HN 0.521 nan 8.150 nan 0.000 0.498 92 L N 3.806 124.992 121.223 -0.061 0.000 2.333 92 L HA 0.521 4.858 4.340 -0.005 0.000 0.269 92 L C -1.793 175.052 176.870 -0.042 0.000 1.010 92 L CA -2.057 52.747 54.840 -0.060 0.000 0.818 92 L CB 1.916 43.926 42.059 -0.082 0.000 1.306 92 L HN 0.580 nan 8.230 nan 0.000 0.430 93 P HA 0.139 nan 4.420 nan 0.000 0.274 93 P C -0.877 176.414 177.300 -0.015 0.000 1.231 93 P CA -0.498 62.593 63.100 -0.015 0.000 0.790 93 P CB 0.754 32.453 31.700 -0.001 0.000 0.951 94 E N 2.072 122.266 120.200 -0.011 0.000 2.398 94 E HA 0.155 4.502 4.350 -0.005 0.000 0.263 94 E C -2.004 174.596 176.600 0.001 0.000 1.046 94 E CA -1.542 54.849 56.400 -0.015 0.000 0.908 94 E CB -0.531 29.161 29.700 -0.013 0.000 0.963 94 E HN 0.334 nan 8.360 nan 0.000 0.431 95 P HA -0.019 nan 4.420 nan 0.000 0.264 95 P C 0.469 177.790 177.300 0.036 0.000 1.193 95 P CA 0.446 63.539 63.100 -0.012 0.000 0.763 95 P CB 0.406 32.025 31.700 -0.134 0.000 0.810 96 T N -0.158 114.487 114.554 0.152 0.000 3.054 96 T HA 0.328 4.676 4.350 -0.005 0.000 0.255 96 T C 0.216 175.059 174.700 0.239 0.000 1.035 96 T CA -0.206 61.986 62.100 0.152 0.000 0.941 96 T CB -0.750 68.197 68.868 0.132 0.000 1.026 96 T HN 0.408 nan 8.240 nan 0.000 0.533 97 F N -0.244 119.700 119.950 -0.009 0.000 2.664 97 F HA 0.896 5.421 4.527 -0.004 0.000 0.317 97 F C -1.079 174.716 175.800 -0.009 0.000 1.108 97 F CA -2.031 55.965 58.000 -0.007 0.000 0.957 97 F CB 1.005 40.002 39.000 -0.005 0.000 1.365 97 F HN 0.023 nan 8.300 nan 0.000 0.475 98 A N 2.039 124.799 122.820 -0.100 0.000 2.325 98 A HA 0.825 5.142 4.320 -0.005 0.000 0.333 98 A C -2.709 174.760 177.584 -0.192 0.000 1.155 98 A CA -1.926 49.997 52.037 -0.191 0.000 0.814 98 A CB 0.403 19.374 19.000 -0.047 0.000 1.206 98 A HN 0.604 nan 8.150 nan 0.000 0.482 99 P HA 0.110 nan 4.420 nan 0.000 0.272 99 P C -0.670 176.620 177.300 -0.017 0.000 1.230 99 P CA -0.206 62.831 63.100 -0.104 0.000 0.788 99 P CB 0.415 32.050 31.700 -0.109 0.000 0.949 100 Q N 1.017 120.828 119.800 0.018 0.000 2.474 100 Q HA 0.018 4.355 4.340 -0.005 0.000 0.256 100 Q C 0.433 176.436 176.000 0.005 0.000 1.048 100 Q CA 0.200 56.018 55.803 0.024 0.000 0.922 100 Q CB -0.122 28.634 28.738 0.030 0.000 1.288 100 Q HN 0.359 nan 8.270 nan 0.000 0.484 101 N N 1.107 119.811 118.700 0.007 0.000 3.178 101 N HA 0.106 4.843 4.740 -0.005 0.000 0.300 101 N C -1.083 174.429 175.510 0.003 0.000 1.242 101 N CA -0.120 52.931 53.050 0.002 0.000 1.192 101 N CB -0.653 37.836 38.487 0.003 0.000 1.463 101 N HN 0.586 nan 8.380 nan 0.000 0.539 102 C N -1.550 117.751 119.300 0.001 0.000 3.211 102 C HA 0.651 5.108 4.460 -0.005 0.000 0.350 102 C C 0.288 175.278 174.990 0.001 0.000 1.413 102 C CA -0.866 58.154 59.018 0.004 0.000 1.203 102 C CB 0.590 28.335 27.740 0.008 0.000 1.506 102 C HN 0.447 nan 8.230 nan 0.000 0.448 103 T N -0.691 113.866 114.554 0.005 0.000 2.881 103 T HA 0.635 4.983 4.350 -0.005 0.000 0.278 103 T C 1.262 175.964 174.700 0.004 0.000 0.982 103 T CA 0.286 62.388 62.100 0.003 0.000 0.989 103 T CB 1.216 70.090 68.868 0.009 0.000 1.058 103 T HN 2.151 nan 8.240 nan 0.000 0.529 104 A N 0.698 123.517 122.820 -0.000 0.000 1.883 104 A HA -0.004 4.313 4.320 -0.005 0.000 0.217 104 A C 2.405 179.990 177.584 0.002 0.000 1.186 104 A CA 1.794 53.829 52.037 -0.003 0.000 0.624 104 A CB -1.394 17.601 19.000 -0.008 0.000 0.822 104 A HN 0.745 nan 8.150 nan 0.000 0.444 105 V N 0.233 120.156 119.914 0.015 0.000 2.332 105 V HA -0.294 3.823 4.120 -0.005 0.000 0.248 105 V C 2.397 178.509 176.094 0.029 0.000 1.055 105 V CA 2.330 64.652 62.300 0.036 0.000 1.038 105 V CB -0.951 30.913 31.823 0.070 0.000 0.651 105 V HN 0.647 nan 8.190 nan 0.000 0.450 106 E N -0.171 120.048 120.200 0.031 0.000 2.051 106 E HA -0.254 4.093 4.350 -0.005 0.000 0.192 106 E C 2.152 178.741 176.600 -0.017 0.000 0.991 106 E CA 1.423 57.834 56.400 0.018 0.000 0.799 106 E CB -0.266 29.449 29.700 0.026 0.000 0.748 106 E HN 0.404 nan 8.360 nan 0.000 0.449 107 L N 0.713 121.930 121.223 -0.011 0.000 2.093 107 L HA -0.142 4.195 4.340 -0.005 0.000 0.208 107 L C 2.138 178.988 176.870 -0.032 0.000 1.085 107 L CA 1.599 56.429 54.840 -0.016 0.000 0.755 107 L CB -0.297 41.759 42.059 -0.004 0.000 0.904 107 L HN 0.157 nan 8.230 nan 0.000 0.435 108 M N -1.076 118.503 119.600 -0.036 0.000 2.065 108 M HA -0.240 4.237 4.480 -0.005 0.000 0.259 108 M C 2.317 178.562 176.300 -0.091 0.000 1.071 108 M CA 2.125 57.395 55.300 -0.050 0.000 1.109 108 M CB -0.651 31.927 32.600 -0.038 0.000 1.313 108 M HN 0.415 nan 8.290 nan 0.000 0.408 109 A N 0.376 123.104 122.820 -0.153 0.000 1.892 109 A HA -0.255 4.062 4.320 -0.005 0.000 0.218 109 A C 2.139 179.607 177.584 -0.192 0.000 1.188 109 A CA 2.272 54.126 52.037 -0.305 0.000 0.631 109 A CB -0.871 17.756 19.000 -0.621 0.000 0.822 109 A HN 0.498 nan 8.150 nan 0.000 0.447 110 K N -0.994 119.334 120.400 -0.120 0.000 2.044 110 K HA -0.186 4.131 4.320 -0.005 0.000 0.210 110 K C 2.049 178.615 176.600 -0.055 0.000 1.049 110 K CA 2.075 58.320 56.287 -0.069 0.000 0.927 110 K CB -0.489 31.987 32.500 -0.040 0.000 0.713 110 K HN 0.466 nan 8.250 nan 0.000 0.443 111 T N 2.202 116.726 114.554 -0.050 0.000 2.684 111 T HA -0.155 4.192 4.350 -0.005 0.000 0.267 111 T C 1.872 176.547 174.700 -0.040 0.000 1.036 111 T CA 1.642 63.719 62.100 -0.038 0.000 1.148 111 T CB -0.206 68.643 68.868 -0.032 0.000 0.863 111 T HN 0.176 nan 8.240 nan 0.000 0.436 112 L N 0.249 121.439 121.223 -0.055 0.000 1.994 112 L HA -0.115 4.222 4.340 -0.005 0.000 0.208 112 L C 2.996 179.842 176.870 -0.040 0.000 1.071 112 L CA 1.492 56.303 54.840 -0.047 0.000 0.745 112 L CB -0.571 41.452 42.059 -0.059 0.000 0.892 112 L HN 0.160 nan 8.230 nan 0.000 0.431 113 R N 0.401 120.868 120.500 -0.055 0.000 2.112 113 R HA -0.224 4.113 4.340 -0.005 0.000 0.242 113 R C 2.043 178.329 176.300 -0.023 0.000 1.137 113 R CA 2.178 58.255 56.100 -0.038 0.000 0.944 113 R CB -0.337 29.935 30.300 -0.046 0.000 0.857 113 R HN 0.602 nan 8.270 nan 0.000 0.435 114 E N -0.065 120.120 120.200 -0.025 0.000 2.489 114 E HA 0.042 4.389 4.350 -0.005 0.000 0.193 114 E C 0.238 176.829 176.600 -0.014 0.000 1.057 114 E CA -0.069 56.321 56.400 -0.016 0.000 0.866 114 E CB 0.296 29.987 29.700 -0.015 0.000 0.916 114 E HN -0.065 nan 8.360 nan 0.000 0.500 115 S N 0.094 115.785 115.700 -0.016 0.000 2.576 115 S HA 0.361 4.828 4.470 -0.005 0.000 0.276 115 S C 0.839 175.434 174.600 -0.009 0.000 1.339 115 S CA 0.174 58.367 58.200 -0.013 0.000 1.039 115 S CB 1.343 64.534 63.200 -0.014 0.000 0.902 115 S HN 0.362 nan 8.310 nan 0.000 0.516 116 A N 3.277 126.093 122.820 -0.007 0.000 2.147 116 A HA 0.266 4.583 4.320 -0.005 0.000 0.211 116 A C 0.587 178.169 177.584 -0.003 0.000 1.160 116 A CA 0.358 52.392 52.037 -0.005 0.000 0.781 116 A CB -0.199 18.798 19.000 -0.005 0.000 0.842 116 A HN 0.903 nan 8.150 nan 0.000 0.475 117 E N -0.573 119.625 120.200 -0.004 0.000 2.416 117 E HA 0.559 4.907 4.350 -0.005 0.000 0.273 117 E C -3.178 173.420 176.600 -0.003 0.000 0.935 117 E CA -2.666 53.733 56.400 -0.003 0.000 0.784 117 E CB 0.986 30.684 29.700 -0.003 0.000 1.301 117 E HN -0.117 nan 8.360 nan 0.000 0.454 118 P HA 0.015 nan 4.420 nan 0.000 0.267 118 P C -0.855 176.441 177.300 -0.005 0.000 1.200 118 P CA -0.170 62.929 63.100 -0.001 0.000 0.772 118 P CB 0.591 32.293 31.700 0.003 0.000 0.855 119 V N 3.104 123.012 119.914 -0.010 0.000 2.483 119 V HA 0.276 4.393 4.120 -0.005 0.000 0.295 119 V C 0.391 176.477 176.094 -0.015 0.000 1.035 119 V CA -0.294 61.998 62.300 -0.014 0.000 0.896 119 V CB 1.766 33.577 31.823 -0.020 0.000 0.986 119 V HN 0.466 nan 8.190 nan 0.000 0.447 120 T N 6.019 120.568 114.554 -0.009 0.000 2.749 120 T HA 0.529 4.876 4.350 -0.005 0.000 0.295 120 T C -0.031 174.658 174.700 -0.019 0.000 0.936 120 T CA 0.068 62.164 62.100 -0.006 0.000 1.060 120 T CB 0.182 69.061 68.868 0.017 0.000 0.904 120 T HN 0.362 nan 8.240 nan 0.000 0.500 121 I N 3.502 124.049 120.570 -0.038 0.000 2.365 121 I HA 0.333 4.500 4.170 -0.005 0.000 0.291 121 I C -0.221 175.865 176.117 -0.051 0.000 1.004 121 I CA -0.743 60.527 61.300 -0.049 0.000 1.311 121 I CB 1.249 39.207 38.000 -0.071 0.000 1.401 121 I HN 0.229 nan 8.210 nan 0.000 0.491 122 V N 5.455 125.346 119.914 -0.039 0.000 2.378 122 V HA 0.352 4.470 4.120 -0.005 0.000 0.288 122 V C -0.178 175.889 176.094 -0.046 0.000 1.016 122 V CA -0.437 61.839 62.300 -0.040 0.000 0.840 122 V CB 1.485 33.301 31.823 -0.011 0.000 0.994 122 V HN 0.850 nan 8.190 nan 0.000 0.431 123 S N 1.591 117.251 115.700 -0.067 0.000 2.596 123 S HA 0.482 4.950 4.470 -0.005 0.000 0.318 123 S C 0.368 174.936 174.600 -0.053 0.000 1.097 123 S CA -0.103 58.060 58.200 -0.061 0.000 1.080 123 S CB 1.517 64.669 63.200 -0.081 0.000 0.991 123 S HN 0.867 nan 8.310 nan 0.000 0.471 124 T N -0.431 114.106 114.554 -0.028 0.000 3.084 124 T HA 0.488 4.836 4.350 -0.005 0.000 0.270 124 T C 0.761 175.462 174.700 0.001 0.000 1.008 124 T CA 0.136 62.230 62.100 -0.010 0.000 0.900 124 T CB 0.084 68.960 68.868 0.013 0.000 1.084 124 T HN 0.817 nan 8.240 nan 0.000 0.538 125 G N 1.608 110.403 108.800 -0.010 0.000 3.107 125 G HA2 0.700 4.657 3.960 -0.005 0.000 0.232 125 G HA3 0.700 4.657 3.960 -0.005 0.000 0.232 125 G C -2.976 171.911 174.900 -0.023 0.000 1.339 125 G CA -2.101 43.001 45.100 0.003 0.000 1.033 125 G HN 0.053 nan 8.290 nan 0.000 0.567 126 P HA 0.067 nan 4.420 nan 0.000 0.267 126 P C 0.165 177.422 177.300 -0.072 0.000 1.201 126 P CA 0.114 63.162 63.100 -0.087 0.000 0.775 126 P CB 0.527 32.153 31.700 -0.125 0.000 0.854 127 Q N 0.593 120.347 119.800 -0.076 0.000 2.415 127 Q HA -0.017 4.321 4.340 -0.005 0.000 0.206 127 Q C 1.407 177.368 176.000 -0.065 0.000 0.946 127 Q CA 0.652 56.410 55.803 -0.076 0.000 0.951 127 Q CB -0.855 27.833 28.738 -0.084 0.000 1.026 127 Q HN 0.507 nan 8.270 nan 0.000 0.510 128 T N 1.450 115.967 114.554 -0.061 0.000 2.620 128 T HA -0.187 4.160 4.350 -0.005 0.000 0.267 128 T C 1.535 176.213 174.700 -0.037 0.000 1.044 128 T CA 1.722 63.791 62.100 -0.050 0.000 1.161 128 T CB -0.075 68.762 68.868 -0.052 0.000 0.862 128 T HN 0.353 nan 8.240 nan 0.000 0.438 129 N N 0.673 119.352 118.700 -0.035 0.000 2.188 129 N HA -0.036 4.701 4.740 -0.005 0.000 0.184 129 N C 2.031 177.528 175.510 -0.023 0.000 1.018 129 N CA 0.743 53.780 53.050 -0.023 0.000 0.858 129 N CB -0.633 37.840 38.487 -0.023 0.000 0.989 129 N HN 0.249 nan 8.380 nan 0.000 0.426 130 V N 1.658 121.547 119.914 -0.042 0.000 2.307 130 V HA -0.152 3.965 4.120 -0.005 0.000 0.245 130 V C 2.473 178.539 176.094 -0.048 0.000 1.045 130 V CA 1.725 63.992 62.300 -0.055 0.000 1.024 130 V CB -0.974 30.796 31.823 -0.088 0.000 0.651 130 V HN 0.262 nan 8.190 nan 0.000 0.449 131 A N -0.148 122.645 122.820 -0.045 0.000 1.902 131 A HA -0.166 4.151 4.320 -0.005 0.000 0.217 131 A C 2.225 179.808 177.584 -0.000 0.000 1.181 131 A CA 1.805 53.825 52.037 -0.028 0.000 0.623 131 A CB -0.562 18.421 19.000 -0.028 0.000 0.818 131 A HN 0.508 nan 8.150 nan 0.000 0.443 132 L N -1.133 120.091 121.223 0.001 0.000 2.046 132 L HA -0.181 4.156 4.340 -0.005 0.000 0.208 132 L C 2.578 179.480 176.870 0.052 0.000 1.077 132 L CA 1.297 56.147 54.840 0.017 0.000 0.747 132 L CB -0.557 41.508 42.059 0.011 0.000 0.896 132 L HN 0.506 nan 8.230 nan 0.000 0.432 133 L N -0.160 121.102 121.223 0.065 0.000 2.017 133 L HA -0.197 4.141 4.340 -0.005 0.000 0.208 133 L C 2.335 179.297 176.870 0.153 0.000 1.073 133 L CA 1.709 56.626 54.840 0.128 0.000 0.745 133 L CB -0.400 41.693 42.059 0.057 0.000 0.894 133 L HN 0.082 nan 8.230 nan 0.000 0.432 134 L N -0.235 121.040 121.223 0.088 0.000 2.017 134 L HA -0.214 4.123 4.340 -0.005 0.000 0.208 134 L C 2.311 179.350 176.870 0.281 0.000 1.073 134 L CA 1.417 56.354 54.840 0.163 0.000 0.745 134 L CB -0.852 41.204 42.059 -0.005 0.000 0.894 134 L HN 0.396 nan 8.230 nan 0.000 0.432 135 N N -0.635 118.140 118.700 0.124 0.000 2.300 135 N HA -0.083 4.654 4.740 -0.005 0.000 0.179 135 N C 1.958 177.476 175.510 0.014 0.000 1.016 135 N CA 1.250 54.341 53.050 0.068 0.000 0.876 135 N CB -0.018 38.485 38.487 0.027 0.000 0.979 135 N HN 0.187 nan 8.380 nan 0.000 0.432 136 S N -0.453 115.242 115.700 -0.008 0.000 2.470 136 S HA 0.042 4.509 4.470 -0.005 0.000 0.225 136 S C 0.392 174.784 174.600 -0.346 0.000 1.006 136 S CA 0.420 58.521 58.200 -0.166 0.000 0.934 136 S CB 0.111 63.201 63.200 -0.183 0.000 0.778 136 S HN 0.384 nan 8.310 nan 0.000 0.517 137 H N 0.926 120.025 119.070 0.049 0.000 2.386 137 H HA 0.228 4.781 4.556 -0.004 0.000 0.232 137 H C -2.108 173.245 175.328 0.043 0.000 1.416 137 H CA -1.553 54.521 56.048 0.044 0.000 1.285 137 H CB 0.641 30.437 29.762 0.056 0.000 1.625 137 H HN 0.248 nan 8.280 nan 0.000 0.521 138 P HA -0.162 nan 4.420 nan 0.000 0.223 138 P C 1.269 178.444 177.300 -0.208 0.000 1.144 138 P CA 1.045 63.926 63.100 -0.365 0.000 0.783 138 P CB 0.424 31.946 31.700 -0.295 0.000 0.771 139 E N 0.449 120.636 120.200 -0.021 0.000 2.481 139 E HA -0.037 4.310 4.350 -0.005 0.000 0.195 139 E C 1.473 178.108 176.600 0.058 0.000 1.047 139 E CA 0.415 56.821 56.400 0.010 0.000 0.867 139 E CB -0.746 28.973 29.700 0.032 0.000 0.858 139 E HN 0.344 nan 8.360 nan 0.000 0.513 140 L N 0.112 121.406 121.223 0.118 0.000 2.728 140 L HA 0.252 4.589 4.340 -0.005 0.000 0.238 140 L C 1.942 178.920 176.870 0.180 0.000 1.143 140 L CA -0.211 54.699 54.840 0.116 0.000 0.937 140 L CB -0.282 41.820 42.059 0.071 0.000 1.225 140 L HN 0.108 nan 8.230 nan 0.000 0.507 141 H N 0.065 119.148 119.070 0.023 0.000 2.422 141 H HA -0.141 4.412 4.556 -0.005 0.000 0.298 141 H C 2.356 177.688 175.328 0.006 0.000 1.098 141 H CA 1.472 57.528 56.048 0.012 0.000 1.315 141 H CB 0.358 30.129 29.762 0.015 0.000 1.382 141 H HN 0.426 nan 8.280 nan 0.000 0.523 142 S N 0.482 116.262 115.700 0.134 0.000 2.507 142 S HA -0.037 4.430 4.470 -0.005 0.000 0.235 142 S C 1.627 176.253 174.600 0.043 0.000 0.988 142 S CA 0.634 58.877 58.200 0.072 0.000 0.944 142 S CB 0.096 63.327 63.200 0.052 0.000 0.762 142 S HN 0.198 nan 8.310 nan 0.000 0.526 143 K N 0.787 121.210 120.400 0.039 0.000 2.387 143 K HA 0.386 4.703 4.320 -0.005 0.000 0.198 143 K C -0.205 176.396 176.600 0.001 0.000 1.022 143 K CA 0.032 56.328 56.287 0.015 0.000 1.128 143 K CB 0.139 32.644 32.500 0.008 0.000 0.853 143 K HN 0.515 nan 8.250 nan 0.000 0.523 144 I N 0.886 121.455 120.570 -0.001 0.000 2.330 144 I HA 0.126 4.293 4.170 -0.005 0.000 0.286 144 I C 1.232 177.337 176.117 -0.020 0.000 1.025 144 I CA -0.408 60.875 61.300 -0.028 0.000 1.197 144 I CB 1.724 39.681 38.000 -0.072 0.000 1.358 144 I HN -0.102 nan 8.210 nan 0.000 0.467 145 A N 7.374 130.187 122.820 -0.012 0.000 1.902 145 A HA -0.016 4.301 4.320 -0.005 0.000 0.217 145 A C 0.983 178.565 177.584 -0.003 0.000 1.181 145 A CA 1.294 53.331 52.037 0.000 0.000 0.623 145 A CB 0.027 19.033 19.000 0.009 0.000 0.818 145 A HN 0.845 nan 8.150 nan 0.000 0.443 146 R N -2.765 117.724 120.500 -0.019 0.000 2.765 146 R HA 0.614 4.951 4.340 -0.005 0.000 0.277 146 R C -2.033 174.225 176.300 -0.070 0.000 1.028 146 R CA -0.835 55.242 56.100 -0.038 0.000 0.860 146 R CB 0.347 30.650 30.300 0.005 0.000 1.270 146 R HN 0.063 nan 8.270 nan 0.000 0.484 147 I N 1.651 122.147 120.570 -0.122 0.000 2.418 147 I HA 0.355 4.522 4.170 -0.005 0.000 0.287 147 I C -0.640 175.362 176.117 -0.191 0.000 1.008 147 I CA -1.234 59.972 61.300 -0.155 0.000 1.104 147 I CB 2.271 40.146 38.000 -0.208 0.000 1.264 147 I HN 0.286 nan 8.210 nan 0.000 0.438 148 V N 7.215 127.037 119.914 -0.152 0.000 2.347 148 V HA 0.455 4.572 4.120 -0.005 0.000 0.280 148 V C 0.108 176.096 176.094 -0.176 0.000 1.021 148 V CA -0.548 61.639 62.300 -0.189 0.000 0.847 148 V CB 1.170 32.930 31.823 -0.105 0.000 0.990 148 V HN 0.580 nan 8.190 nan 0.000 0.444 149 I N 2.242 122.682 120.570 -0.216 0.000 2.648 149 I HA 0.684 4.851 4.170 -0.005 0.000 0.304 149 I C -0.402 175.640 176.117 -0.125 0.000 1.009 149 I CA -0.794 60.408 61.300 -0.162 0.000 1.114 149 I CB 1.937 39.820 38.000 -0.194 0.000 1.293 149 I HN 0.515 nan 8.210 nan 0.000 0.449 150 M N 4.983 124.538 119.600 -0.074 0.000 2.088 150 M HA 0.714 5.191 4.480 -0.005 0.000 0.346 150 M C -0.474 175.806 176.300 -0.034 0.000 1.111 150 M CA 0.005 55.278 55.300 -0.045 0.000 1.017 150 M CB 0.194 32.793 32.600 -0.003 0.000 1.568 150 M HN 1.067 nan 8.290 nan 0.000 0.445 151 G N 2.282 111.065 108.800 -0.028 0.000 2.361 151 G HA2 0.527 4.484 3.960 -0.005 0.000 0.299 151 G HA3 0.527 4.484 3.960 -0.005 0.000 0.299 151 G C -0.696 174.210 174.900 0.010 0.000 1.544 151 G CA 0.304 45.401 45.100 -0.005 0.000 0.860 151 G HN 1.255 nan 8.290 nan 0.000 0.610 152 G N -1.153 107.655 108.800 0.015 0.000 2.756 152 G HA2 0.562 4.519 3.960 -0.005 0.000 0.678 152 G HA3 0.562 4.519 3.960 -0.005 0.000 0.678 152 G C -0.092 174.798 174.900 -0.016 0.000 1.349 152 G CA 0.718 45.821 45.100 0.006 0.000 0.847 152 G HN 2.765 nan 8.290 nan 0.000 0.548 153 A N -0.651 122.156 122.820 -0.021 0.000 2.532 153 A HA 0.738 5.055 4.320 -0.005 0.000 0.296 153 A C 0.575 178.144 177.584 -0.025 0.000 1.058 153 A CA 0.743 52.769 52.037 -0.020 0.000 0.729 153 A CB 1.431 20.442 19.000 0.018 0.000 1.285 153 A HN 2.170 nan 8.150 nan 0.000 0.396 154 M N 2.283 121.861 119.600 -0.037 0.000 2.254 154 M HA 0.130 4.607 4.480 -0.005 0.000 0.265 154 M C 1.129 177.418 176.300 -0.018 0.000 1.066 154 M CA 2.392 57.665 55.300 -0.046 0.000 1.123 154 M CB -0.076 32.480 32.600 -0.072 0.000 1.388 154 M HN 0.856 nan 8.290 nan 0.000 0.425 155 G N 0.085 108.889 108.800 0.006 0.000 2.945 155 G HA2 0.425 4.382 3.960 -0.005 0.000 0.156 155 G HA3 0.425 4.382 3.960 -0.005 0.000 0.156 155 G C -0.634 174.310 174.900 0.072 0.000 1.375 155 G CA -0.864 44.258 45.100 0.036 0.000 1.039 155 G HN 0.253 nan 8.290 nan 0.000 0.586 156 L N 1.052 122.343 121.223 0.114 0.000 2.461 156 L HA 0.412 4.749 4.340 -0.005 0.000 0.272 156 L C 1.306 178.301 176.870 0.209 0.000 1.197 156 L CA -0.265 54.660 54.840 0.141 0.000 0.836 156 L CB 0.506 42.648 42.059 0.138 0.000 1.105 156 L HN 0.537 nan 8.230 nan 0.000 0.477 157 G N 0.587 109.505 108.800 0.197 0.000 2.528 157 G HA2 0.184 4.141 3.960 -0.005 0.000 0.289 157 G HA3 0.184 4.141 3.960 -0.005 0.000 0.289 157 G C 0.432 175.559 174.900 0.379 0.000 1.192 157 G CA -0.505 44.736 45.100 0.234 0.000 0.921 157 G HN 0.797 nan 8.290 nan 0.000 0.512 158 N N -1.722 117.212 118.700 0.390 0.000 2.205 158 N HA 0.008 4.745 4.740 -0.005 0.000 0.201 158 N C 1.065 176.869 175.510 0.489 0.000 1.128 158 N CA -0.002 53.347 53.050 0.499 0.000 0.867 158 N CB 0.225 38.860 38.487 0.246 0.000 0.996 158 N HN 0.721 nan 8.380 nan 0.000 0.503 159 W N 1.586 122.977 121.300 0.152 0.000 3.127 159 W HA 0.188 4.845 4.660 -0.005 0.000 0.248 159 W C -0.439 176.037 176.519 -0.073 0.000 1.058 159 W CA 1.186 58.568 57.345 0.061 0.000 1.783 159 W CB 0.375 29.866 29.460 0.051 0.000 1.030 159 W HN 0.013 nan 8.180 nan 0.000 0.653 160 T N -2.744 111.771 114.554 -0.064 0.000 2.949 160 T HA 0.370 4.717 4.350 -0.005 0.000 0.287 160 T C -1.778 172.928 174.700 0.010 0.000 1.034 160 T CA -1.509 60.518 62.100 -0.122 0.000 1.018 160 T CB 1.797 70.580 68.868 -0.141 0.000 1.135 160 T HN -0.329 nan 8.240 nan 0.000 0.532 161 P HA -0.098 nan 4.420 nan 0.000 0.218 161 P C 1.069 178.403 177.300 0.057 0.000 1.152 161 P CA 1.753 64.859 63.100 0.011 0.000 0.857 161 P CB -0.089 31.596 31.700 -0.024 0.000 0.787 162 A N -2.799 120.068 122.820 0.078 0.000 2.324 162 A HA 0.603 4.920 4.320 -0.005 0.000 0.220 162 A C 0.942 178.595 177.584 0.115 0.000 1.209 162 A CA 0.465 52.557 52.037 0.092 0.000 0.918 162 A CB 0.164 19.222 19.000 0.097 0.000 0.959 162 A HN 0.202 nan 8.150 nan 0.000 0.507 163 A N -0.014 122.892 122.820 0.143 0.000 2.386 163 A HA 0.615 4.932 4.320 -0.005 0.000 0.311 163 A C -0.458 177.254 177.584 0.213 0.000 1.068 163 A CA -0.492 51.654 52.037 0.181 0.000 0.743 163 A CB 0.972 20.142 19.000 0.283 0.000 1.258 163 A HN 0.133 nan 8.150 nan 0.000 0.429 164 E N 1.633 121.942 120.200 0.183 0.000 2.319 164 E HA 0.208 4.556 4.350 -0.005 0.000 0.268 164 E C 0.229 176.958 176.600 0.214 0.000 1.050 164 E CA -0.497 56.018 56.400 0.190 0.000 0.878 164 E CB 0.796 30.548 29.700 0.087 0.000 1.066 164 E HN 0.583 nan 8.360 nan 0.000 0.406 165 F N 5.156 125.134 119.950 0.047 0.000 2.043 165 F HA -0.294 4.230 4.527 -0.005 0.000 0.297 165 F C 1.573 177.296 175.800 -0.127 0.000 1.121 165 F CA 2.114 60.017 58.000 -0.161 0.000 1.199 165 F CB -0.174 38.620 39.000 -0.342 0.000 0.968 165 F HN 0.492 nan 8.300 nan 0.000 0.478 166 N N 0.779 119.469 118.700 -0.016 0.000 2.094 166 N HA -0.199 4.538 4.740 -0.005 0.000 0.191 166 N C 1.883 177.294 175.510 -0.165 0.000 1.023 166 N CA 1.808 54.787 53.050 -0.119 0.000 0.857 166 N CB -0.443 38.052 38.487 0.012 0.000 1.013 166 N HN 0.297 nan 8.380 nan 0.000 0.426 167 I N -0.387 120.147 120.570 -0.061 0.000 2.286 167 I HA -0.198 3.969 4.170 -0.005 0.000 0.245 167 I C 2.038 178.127 176.117 -0.046 0.000 1.104 167 I CA 0.718 62.003 61.300 -0.026 0.000 1.397 167 I CB -1.314 36.707 38.000 0.035 0.000 1.072 167 I HN 0.125 nan 8.210 nan 0.000 0.417 168 Y N 1.802 122.003 120.300 -0.165 0.000 2.224 168 Y HA -0.189 4.359 4.550 -0.005 0.000 0.289 168 Y C 2.543 178.299 175.900 -0.240 0.000 1.146 168 Y CA 1.391 59.409 58.100 -0.138 0.000 1.182 168 Y CB -0.235 38.203 38.460 -0.037 0.000 0.983 168 Y HN -0.114 nan 8.280 nan 0.000 0.524 169 V N -0.108 119.561 119.914 -0.408 0.000 2.490 169 V HA -0.199 3.919 4.120 -0.005 0.000 0.250 169 V C 0.332 176.231 176.094 -0.325 0.000 1.061 169 V CA 2.172 64.190 62.300 -0.471 0.000 1.064 169 V CB -0.357 31.061 31.823 -0.675 0.000 0.670 169 V HN 0.395 nan 8.190 nan 0.000 0.461 170 D N -2.229 118.015 120.400 -0.259 0.000 2.668 170 D HA 0.209 4.847 4.640 -0.005 0.000 0.247 170 D C -2.245 173.976 176.300 -0.131 0.000 1.268 170 D CA -1.240 52.653 54.000 -0.179 0.000 0.842 170 D CB 1.642 42.360 40.800 -0.137 0.000 1.399 170 D HN 0.088 nan 8.370 nan 0.000 0.530 171 P HA -0.065 nan 4.420 nan 0.000 0.217 171 P C 1.016 178.289 177.300 -0.045 0.000 1.150 171 P CA 0.992 64.043 63.100 -0.082 0.000 0.832 171 P CB 0.770 32.409 31.700 -0.101 0.000 0.787 172 E N -0.173 119.994 120.200 -0.055 0.000 2.047 172 E HA -0.114 4.233 4.350 -0.005 0.000 0.191 172 E C 2.178 178.768 176.600 -0.018 0.000 0.987 172 E CA 1.447 57.829 56.400 -0.030 0.000 0.799 172 E CB -1.212 28.466 29.700 -0.036 0.000 0.752 172 E HN 0.083 nan 8.360 nan 0.000 0.449 173 A N 1.141 123.941 122.820 -0.035 0.000 1.892 173 A HA -0.218 4.099 4.320 -0.005 0.000 0.218 173 A C 2.387 179.961 177.584 -0.016 0.000 1.188 173 A CA 2.258 54.276 52.037 -0.032 0.000 0.631 173 A CB -1.042 17.928 19.000 -0.051 0.000 0.822 173 A HN 0.303 nan 8.150 nan 0.000 0.447 174 A N -0.476 122.347 122.820 0.004 0.000 1.877 174 A HA -0.144 4.173 4.320 -0.005 0.000 0.216 174 A C 1.981 179.674 177.584 0.182 0.000 1.186 174 A CA 2.149 54.232 52.037 0.077 0.000 0.620 174 A CB -0.540 18.534 19.000 0.122 0.000 0.822 174 A HN 0.582 nan 8.150 nan 0.000 0.443 175 E N 0.277 120.549 120.200 0.119 0.000 2.118 175 E HA -0.161 4.186 4.350 -0.005 0.000 0.195 175 E C 1.637 178.300 176.600 0.105 0.000 0.992 175 E CA 1.479 57.950 56.400 0.118 0.000 0.804 175 E CB -0.439 29.291 29.700 0.050 0.000 0.741 175 E HN 0.640 nan 8.360 nan 0.000 0.458 176 I N -0.465 120.137 120.570 0.054 0.000 2.208 176 I HA -0.278 3.889 4.170 -0.005 0.000 0.245 176 I C 2.211 178.334 176.117 0.011 0.000 1.097 176 I CA 0.862 62.184 61.300 0.035 0.000 1.363 176 I CB -0.239 37.770 38.000 0.015 0.000 1.051 176 I HN 0.059 nan 8.210 nan 0.000 0.413 177 V N 0.434 120.324 119.914 -0.040 0.000 2.255 177 V HA -0.307 3.810 4.120 -0.005 0.000 0.247 177 V C 2.219 178.214 176.094 -0.165 0.000 1.051 177 V CA 2.084 64.290 62.300 -0.156 0.000 1.018 177 V CB -0.716 30.935 31.823 -0.288 0.000 0.641 177 V HN 0.251 nan 8.190 nan 0.000 0.445 178 F N -0.107 119.793 119.950 -0.084 0.000 2.293 178 F HA -0.093 4.431 4.527 -0.005 0.000 0.300 178 F C 2.462 178.232 175.800 -0.051 0.000 1.086 178 F CA 1.239 59.178 58.000 -0.102 0.000 1.375 178 F CB -0.271 38.629 39.000 -0.167 0.000 1.045 178 F HN 0.182 nan 8.300 nan 0.000 0.516 179 Q N -0.552 119.343 119.800 0.160 0.000 2.403 179 Q HA -0.022 4.315 4.340 -0.005 0.000 0.203 179 Q C 2.079 178.141 176.000 0.104 0.000 0.932 179 Q CA 0.751 56.639 55.803 0.141 0.000 0.945 179 Q CB -0.018 28.799 28.738 0.132 0.000 1.045 179 Q HN 0.423 nan 8.270 nan 0.000 0.511 180 S N -1.123 114.612 115.700 0.060 0.000 2.489 180 S HA 0.044 4.511 4.470 -0.005 0.000 0.228 180 S C 1.611 176.260 174.600 0.082 0.000 0.995 180 S CA 0.753 58.986 58.200 0.055 0.000 0.934 180 S CB 0.151 63.322 63.200 -0.048 0.000 0.771 180 S HN 0.495 nan 8.310 nan 0.000 0.522 181 G N 0.783 109.622 108.800 0.065 0.000 2.195 181 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.246 181 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.246 181 G C 0.019 174.940 174.900 0.035 0.000 0.984 181 G CA 0.136 45.279 45.100 0.071 0.000 0.633 181 G HN 0.575 nan 8.290 nan 0.000 0.525 182 I N 2.646 123.202 120.570 -0.022 0.000 2.395 182 I HA 0.331 4.498 4.170 -0.005 0.000 0.289 182 I C -1.827 174.252 176.117 -0.063 0.000 1.023 182 I CA -2.288 58.976 61.300 -0.060 0.000 1.350 182 I CB 1.313 39.223 38.000 -0.150 0.000 1.409 182 I HN -0.142 nan 8.210 nan 0.000 0.507 183 P HA 0.027 nan 4.420 nan 0.000 0.262 183 P C -0.909 176.328 177.300 -0.104 0.000 1.182 183 P CA 0.068 63.144 63.100 -0.040 0.000 0.761 183 P CB 0.395 32.091 31.700 -0.007 0.000 0.795 184 V N 4.915 124.748 119.914 -0.135 0.000 2.513 184 V HA 0.342 4.459 4.120 -0.005 0.000 0.299 184 V C 0.161 176.114 176.094 -0.235 0.000 1.035 184 V CA -0.607 61.545 62.300 -0.247 0.000 0.889 184 V CB 2.198 33.764 31.823 -0.429 0.000 0.988 184 V HN 0.196 nan 8.190 nan 0.000 0.440 185 V N 5.616 125.333 119.914 -0.328 0.000 2.495 185 V HA 0.532 4.649 4.120 -0.005 0.000 0.298 185 V C -0.198 175.649 176.094 -0.412 0.000 1.031 185 V CA -0.448 61.569 62.300 -0.472 0.000 0.871 185 V CB 1.658 32.972 31.823 -0.847 0.000 0.988 185 V HN 0.916 nan 8.190 nan 0.000 0.432 186 M N 4.775 124.172 119.600 -0.339 0.000 2.134 186 M HA 0.753 5.230 4.480 -0.005 0.000 0.310 186 M C -0.378 175.782 176.300 -0.233 0.000 0.966 186 M CA -0.606 54.575 55.300 -0.199 0.000 0.922 186 M CB 1.414 34.010 32.600 -0.006 0.000 1.537 186 M HN 0.715 nan 8.290 nan 0.000 0.424 187 A N 4.487 127.179 122.820 -0.212 0.000 2.478 187 A HA 0.684 5.001 4.320 -0.005 0.000 0.327 187 A C 0.213 177.742 177.584 -0.091 0.000 1.431 187 A CA -0.345 51.589 52.037 -0.172 0.000 1.014 187 A CB -0.268 18.629 19.000 -0.171 0.000 1.143 187 A HN 0.977 nan 8.150 nan 0.000 0.532 188 G N 0.184 108.937 108.800 -0.078 0.000 2.557 188 G HA2 0.456 4.413 3.960 -0.005 0.000 0.302 188 G HA3 0.456 4.413 3.960 -0.005 0.000 0.302 188 G C 0.814 175.658 174.900 -0.092 0.000 1.311 188 G CA -0.780 44.280 45.100 -0.066 0.000 1.030 188 G HN 0.534 nan 8.290 nan 0.000 0.509 189 L N 0.007 121.143 121.223 -0.144 0.000 2.191 189 L HA -0.081 4.256 4.340 -0.005 0.000 0.212 189 L C 2.324 179.064 176.870 -0.217 0.000 1.103 189 L CA 0.982 55.620 54.840 -0.336 0.000 0.769 189 L CB -0.355 41.435 42.059 -0.449 0.000 0.908 189 L HN 0.528 nan 8.230 nan 0.000 0.438 190 D N -0.257 120.092 120.400 -0.085 0.000 2.133 190 D HA -0.223 4.415 4.640 -0.005 0.000 0.195 190 D C 2.110 178.407 176.300 -0.005 0.000 0.997 190 D CA 1.630 55.618 54.000 -0.020 0.000 0.840 190 D CB -0.067 40.718 40.800 -0.025 0.000 0.947 190 D HN 0.278 nan 8.370 nan 0.000 0.452 191 V N 1.154 121.056 119.914 -0.021 0.000 2.575 191 V HA -0.135 3.982 4.120 -0.005 0.000 0.242 191 V C 2.685 178.746 176.094 -0.056 0.000 1.045 191 V CA 2.095 64.395 62.300 0.000 0.000 1.065 191 V CB -0.101 31.763 31.823 0.069 0.000 0.717 191 V HN 0.311 nan 8.190 nan 0.000 0.467 192 T N -2.996 111.507 114.554 -0.085 0.000 2.867 192 T HA -0.246 4.101 4.350 -0.005 0.000 0.268 192 T C 1.645 176.231 174.700 -0.190 0.000 1.057 192 T CA 1.877 63.891 62.100 -0.145 0.000 1.136 192 T CB -0.878 67.985 68.868 -0.008 0.000 0.874 192 T HN 0.724 nan 8.240 nan 0.000 0.466 193 H N 0.991 119.953 119.070 -0.179 0.000 2.518 193 H HA 0.107 4.660 4.556 -0.005 0.000 0.289 193 H C 2.117 177.320 175.328 -0.208 0.000 1.051 193 H CA 0.707 56.596 56.048 -0.265 0.000 1.280 193 H CB 0.141 29.906 29.762 0.005 0.000 1.380 193 H HN 0.421 nan 8.280 nan 0.000 0.566 194 K N 0.379 120.763 120.400 -0.026 0.000 2.361 194 K HA 0.151 4.468 4.320 -0.005 0.000 0.196 194 K C 1.088 177.611 176.600 -0.127 0.000 1.039 194 K CA 0.302 56.562 56.287 -0.044 0.000 1.001 194 K CB 0.712 33.197 32.500 -0.025 0.000 0.795 194 K HN 0.049 nan 8.250 nan 0.000 0.495 195 A N 2.346 125.027 122.820 -0.230 0.000 3.135 195 A HA 0.083 4.400 4.320 -0.005 0.000 0.253 195 A C -0.343 177.146 177.584 -0.158 0.000 1.638 195 A CA -0.210 51.621 52.037 -0.343 0.000 1.295 195 A CB -0.368 18.189 19.000 -0.740 0.000 1.106 195 A HN 0.207 nan 8.150 nan 0.000 0.648 196 Q N 0.361 120.109 119.800 -0.087 0.000 2.293 196 Q HA 0.359 4.696 4.340 -0.005 0.000 0.251 196 Q C -0.564 175.484 176.000 0.081 0.000 0.930 196 Q CA -0.189 55.595 55.803 -0.030 0.000 0.893 196 Q CB 1.381 30.144 28.738 0.042 0.000 1.215 196 Q HN 0.419 nan 8.270 nan 0.000 0.425 197 I N 3.134 123.774 120.570 0.115 0.000 2.330 197 I HA 0.208 4.375 4.170 -0.005 0.000 0.289 197 I C 0.303 176.538 176.117 0.197 0.000 1.001 197 I CA -0.263 61.119 61.300 0.136 0.000 1.193 197 I CB 0.405 38.528 38.000 0.205 0.000 1.345 197 I HN 0.581 nan 8.210 nan 0.000 0.461 198 H N 3.987 123.050 119.070 -0.013 0.000 2.509 198 H HA 0.209 4.762 4.556 -0.005 0.000 0.359 198 H C 1.361 176.668 175.328 -0.034 0.000 1.253 198 H CA -0.791 55.246 56.048 -0.018 0.000 1.373 198 H CB 2.204 31.952 29.762 -0.024 0.000 1.555 198 H HN 0.452 nan 8.280 nan 0.000 0.586 199 V N -0.316 119.659 119.914 0.101 0.000 2.392 199 V HA -0.239 3.878 4.120 -0.005 0.000 0.249 199 V C 1.431 177.529 176.094 0.006 0.000 1.059 199 V CA 1.835 64.160 62.300 0.042 0.000 1.051 199 V CB -0.522 31.316 31.823 0.024 0.000 0.658 199 V HN 0.649 nan 8.190 nan 0.000 0.455 200 E N 1.117 121.325 120.200 0.013 0.000 2.077 200 E HA -0.162 4.186 4.350 -0.005 0.000 0.193 200 E C 1.983 178.500 176.600 -0.138 0.000 0.989 200 E CA 1.698 58.076 56.400 -0.036 0.000 0.800 200 E CB -0.511 29.184 29.700 -0.009 0.000 0.746 200 E HN 0.714 nan 8.360 nan 0.000 0.452 201 D N -0.116 120.169 120.400 -0.192 0.000 2.117 201 D HA -0.117 4.520 4.640 -0.005 0.000 0.197 201 D C 1.780 177.638 176.300 -0.738 0.000 0.987 201 D CA 1.487 55.195 54.000 -0.487 0.000 0.829 201 D CB -0.478 40.059 40.800 -0.440 0.000 0.961 201 D HN 0.174 nan 8.370 nan 0.000 0.460 202 T N 1.292 115.650 114.554 -0.326 0.000 2.867 202 T HA -0.095 4.252 4.350 -0.005 0.000 0.268 202 T C 1.661 176.322 174.700 -0.064 0.000 1.057 202 T CA 0.813 62.848 62.100 -0.108 0.000 1.136 202 T CB 0.072 68.980 68.868 0.067 0.000 0.874 202 T HN 0.064 nan 8.240 nan 0.000 0.466 203 E N 1.146 121.292 120.200 -0.089 0.000 2.106 203 E HA -0.044 4.303 4.350 -0.005 0.000 0.192 203 E C 2.237 178.803 176.600 -0.056 0.000 0.984 203 E CA 0.709 57.084 56.400 -0.042 0.000 0.806 203 E CB -0.264 29.416 29.700 -0.033 0.000 0.750 203 E HN 0.442 nan 8.360 nan 0.000 0.458 204 R N -0.084 120.321 120.500 -0.159 0.000 2.073 204 R HA -0.137 4.200 4.340 -0.005 0.000 0.234 204 R C 2.186 178.487 176.300 0.003 0.000 1.134 204 R CA 1.324 57.345 56.100 -0.132 0.000 0.952 204 R CB -0.253 29.894 30.300 -0.255 0.000 0.850 204 R HN 0.059 nan 8.270 nan 0.000 0.433 205 F N 0.849 120.810 119.950 0.018 0.000 2.126 205 F HA -0.120 4.404 4.527 -0.005 0.000 0.299 205 F C 2.602 178.419 175.800 0.028 0.000 1.096 205 F CA 1.379 59.392 58.000 0.022 0.000 1.255 205 F CB -0.962 38.052 39.000 0.023 0.000 0.997 205 F HN 0.079 nan 8.300 nan 0.000 0.479 206 R N 0.555 121.176 120.500 0.202 0.000 2.120 206 R HA -0.084 4.253 4.340 -0.005 0.000 0.234 206 R C 2.103 178.455 176.300 0.088 0.000 1.123 206 R CA 1.131 57.306 56.100 0.124 0.000 0.975 206 R CB -0.395 29.960 30.300 0.091 0.000 0.866 206 R HN 0.231 nan 8.270 nan 0.000 0.446 207 A N 0.524 123.388 122.820 0.074 0.000 2.168 207 A HA -0.008 4.309 4.320 -0.005 0.000 0.215 207 A C 1.900 179.523 177.584 0.064 0.000 1.152 207 A CA 0.581 52.650 52.037 0.054 0.000 0.716 207 A CB -0.315 18.705 19.000 0.033 0.000 0.794 207 A HN 0.339 nan 8.150 nan 0.000 0.465 208 I N -0.682 119.943 120.570 0.092 0.000 2.493 208 I HA -0.068 4.099 4.170 -0.005 0.000 0.254 208 I C 1.702 177.863 176.117 0.072 0.000 1.160 208 I CA 0.979 62.333 61.300 0.091 0.000 1.445 208 I CB -0.365 37.710 38.000 0.125 0.000 1.086 208 I HN 0.479 nan 8.210 nan 0.000 0.433 209 G N 2.703 111.544 108.800 0.068 0.000 2.256 209 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.272 209 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.272 209 G C -0.275 174.655 174.900 0.051 0.000 1.076 209 G CA 0.449 45.580 45.100 0.051 0.000 0.882 209 G HN 0.652 nan 8.290 nan 0.000 0.497 210 N N -2.045 116.692 118.700 0.061 0.000 2.509 210 N HA 0.783 5.520 4.740 -0.005 0.000 0.280 210 N C -1.732 173.802 175.510 0.041 0.000 1.306 210 N CA -2.070 51.015 53.050 0.059 0.000 0.782 210 N CB 1.315 39.858 38.487 0.092 0.000 1.493 210 N HN -0.116 nan 8.380 nan 0.000 0.498 211 P HA -0.121 nan 4.420 nan 0.000 0.216 211 P C 1.016 178.295 177.300 -0.035 0.000 1.150 211 P CA 0.806 63.904 63.100 -0.003 0.000 0.837 211 P CB 0.248 31.943 31.700 -0.007 0.000 0.786 212 V N 0.093 119.968 119.914 -0.066 0.000 2.379 212 V HA -0.187 3.930 4.120 -0.005 0.000 0.245 212 V C 2.454 178.490 176.094 -0.097 0.000 1.044 212 V CA 2.340 64.533 62.300 -0.178 0.000 1.036 212 V CB -1.582 29.948 31.823 -0.488 0.000 0.664 212 V HN 0.246 nan 8.190 nan 0.000 0.453 213 S N -0.594 115.101 115.700 -0.008 0.000 2.423 213 S HA -0.188 4.279 4.470 -0.005 0.000 0.231 213 S C 1.907 176.537 174.600 0.049 0.000 1.014 213 S CA 1.649 59.867 58.200 0.030 0.000 0.965 213 S CB -0.706 62.548 63.200 0.090 0.000 0.785 213 S HN 0.553 nan 8.310 nan 0.000 0.495 214 T N 3.273 117.849 114.554 0.036 0.000 2.674 214 T HA 0.010 4.358 4.350 -0.005 0.000 0.265 214 T C 1.720 176.436 174.700 0.028 0.000 1.039 214 T CA 1.426 63.549 62.100 0.040 0.000 1.150 214 T CB -0.374 68.510 68.868 0.027 0.000 0.864 214 T HN 0.267 nan 8.240 nan 0.000 0.427 215 I N 1.122 121.687 120.570 -0.009 0.000 2.163 215 I HA -0.115 4.052 4.170 -0.005 0.000 0.243 215 I C 2.607 178.723 176.117 -0.002 0.000 1.085 215 I CA 1.017 62.303 61.300 -0.023 0.000 1.347 215 I CB -1.524 36.435 38.000 -0.069 0.000 1.044 215 I HN 0.110 nan 8.210 nan 0.000 0.408 216 V N 1.377 121.281 119.914 -0.016 0.000 2.332 216 V HA -0.290 3.828 4.120 -0.005 0.000 0.248 216 V C 2.804 178.957 176.094 0.098 0.000 1.055 216 V CA 1.893 64.195 62.300 0.002 0.000 1.038 216 V CB -1.135 30.631 31.823 -0.095 0.000 0.651 216 V HN 0.480 nan 8.190 nan 0.000 0.450 217 A N -0.552 122.348 122.820 0.133 0.000 1.898 217 A HA -0.230 4.087 4.320 -0.005 0.000 0.216 217 A C 2.169 179.846 177.584 0.155 0.000 1.181 217 A CA 1.785 53.940 52.037 0.195 0.000 0.620 217 A CB -0.469 18.642 19.000 0.185 0.000 0.819 217 A HN 0.612 nan 8.150 nan 0.000 0.442 218 E N -0.200 120.066 120.200 0.110 0.000 2.153 218 E HA -0.114 4.233 4.350 -0.005 0.000 0.194 218 E C 1.900 178.576 176.600 0.127 0.000 0.988 218 E CA 0.801 57.262 56.400 0.102 0.000 0.811 218 E CB -0.252 29.485 29.700 0.061 0.000 0.746 218 E HN 0.619 nan 8.360 nan 0.000 0.466 219 L N 0.398 121.694 121.223 0.122 0.000 2.017 219 L HA -0.219 4.118 4.340 -0.005 0.000 0.208 219 L C 2.363 179.365 176.870 0.219 0.000 1.073 219 L CA 1.063 56.010 54.840 0.178 0.000 0.745 219 L CB -0.342 41.812 42.059 0.159 0.000 0.894 219 L HN 0.191 nan 8.230 nan 0.000 0.432 220 L N -0.836 120.549 121.223 0.269 0.000 2.141 220 L HA -0.194 4.144 4.340 -0.005 0.000 0.209 220 L C 2.162 179.188 176.870 0.260 0.000 1.094 220 L CA 0.771 55.819 54.840 0.346 0.000 0.763 220 L CB -0.643 41.617 42.059 0.333 0.000 0.908 220 L HN 0.216 nan 8.230 nan 0.000 0.437 221 D N 0.032 120.551 120.400 0.197 0.000 2.116 221 D HA -0.251 4.386 4.640 -0.005 0.000 0.193 221 D C 1.905 178.286 176.300 0.136 0.000 0.998 221 D CA 1.385 55.474 54.000 0.149 0.000 0.836 221 D CB -0.278 40.601 40.800 0.131 0.000 0.951 221 D HN 0.179 nan 8.370 nan 0.000 0.449 222 F N 0.573 120.510 119.950 -0.021 0.000 2.046 222 F HA -0.210 4.314 4.527 -0.005 0.000 0.297 222 F C 1.791 177.512 175.800 -0.133 0.000 1.123 222 F CA 1.136 59.069 58.000 -0.111 0.000 1.199 222 F CB -0.449 38.439 39.000 -0.187 0.000 0.972 222 F HN -0.145 nan 8.300 nan 0.000 0.474 223 F N 0.896 120.855 119.950 0.015 0.000 2.649 223 F HA 0.012 4.536 4.527 -0.005 0.000 0.293 223 F C 0.068 175.811 175.800 -0.095 0.000 1.210 223 F CA 0.636 58.574 58.000 -0.104 0.000 1.486 223 F CB -1.148 37.818 39.000 -0.056 0.000 1.121 223 F HN -0.128 nan 8.300 nan 0.000 0.616 231 K N 0.540 120.886 120.400 -0.090 0.000 2.186 231 K HA 0.028 4.345 4.320 -0.005 0.000 0.202 231 K C 1.241 177.628 176.600 -0.355 0.000 1.052 231 K CA 0.308 56.455 56.287 -0.234 0.000 0.965 231 K CB 0.047 32.356 32.500 -0.320 0.000 0.746 231 K HN 0.079 nan 8.250 nan 0.000 0.457 232 W N 1.975 123.006 121.300 -0.448 0.000 2.392 232 W HA -0.006 4.651 4.660 -0.004 0.000 0.279 232 W C 0.853 176.949 176.519 -0.704 0.000 1.225 232 W CA 2.078 58.968 57.345 -0.758 0.000 1.233 232 W CB -0.424 28.118 29.460 -1.531 0.000 1.122 232 W HN 0.534 nan 8.180 nan 0.000 0.561 233 G N 0.772 109.397 108.800 -0.292 0.000 2.273 233 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.280 233 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.280 233 G C -0.252 174.610 174.900 -0.063 0.000 1.047 233 G CA -0.344 44.665 45.100 -0.152 0.000 0.869 233 G HN -0.007 nan 8.290 nan 0.000 0.502 234 F N -0.908 119.060 119.950 0.029 0.000 2.518 234 F HA 0.318 4.843 4.527 -0.004 0.000 0.359 234 F C 1.842 177.614 175.800 -0.048 0.000 1.118 234 F CA -0.400 57.588 58.000 -0.021 0.000 1.287 234 F CB 0.910 39.872 39.000 -0.063 0.000 1.132 234 F HN -0.076 nan 8.300 nan 0.000 0.587 235 V N 1.976 121.966 119.914 0.126 0.000 2.427 235 V HA 0.027 4.144 4.120 -0.005 0.000 0.248 235 V C 1.300 177.312 176.094 -0.136 0.000 1.051 235 V CA 1.787 64.037 62.300 -0.083 0.000 1.048 235 V CB -0.898 30.781 31.823 -0.240 0.000 0.666 235 V HN 0.920 nan 8.190 nan 0.000 0.456 236 G N -1.900 106.890 108.800 -0.016 0.000 2.827 236 G HA2 0.645 4.602 3.960 -0.005 0.000 0.296 236 G HA3 0.645 4.602 3.960 -0.005 0.000 0.296 236 G C -1.202 173.713 174.900 0.025 0.000 1.362 236 G CA -0.164 44.965 45.100 0.048 0.000 0.809 236 G HN 0.336 nan 8.290 nan 0.000 0.522 237 A N 1.424 124.243 122.820 -0.002 0.000 2.354 237 A HA 0.688 5.006 4.320 -0.005 0.000 0.281 237 A C -2.005 175.406 177.584 -0.289 0.000 1.174 237 A CA -1.165 50.788 52.037 -0.140 0.000 0.828 237 A CB -0.016 18.940 19.000 -0.073 0.000 1.099 237 A HN 0.394 nan 8.150 nan 0.000 0.516 238 P HA 0.093 nan 4.420 nan 0.000 0.266 238 P C -0.800 176.116 177.300 -0.639 0.000 1.195 238 P CA -0.010 62.698 63.100 -0.654 0.000 0.768 238 P CB 0.672 31.830 31.700 -0.904 0.000 0.838 239 L N 4.148 125.110 121.223 -0.435 0.000 2.366 239 L HA 0.258 4.595 4.340 -0.005 0.000 0.266 239 L C 1.187 177.954 176.870 -0.172 0.000 1.010 239 L CA -0.294 54.433 54.840 -0.189 0.000 0.879 239 L CB 0.048 42.214 42.059 0.178 0.000 1.228 239 L HN 0.354 nan 8.230 nan 0.000 0.439 240 H N 1.722 120.771 119.070 -0.036 0.000 2.276 240 H HA 0.024 4.577 4.556 -0.005 0.000 0.307 240 H C 0.480 175.822 175.328 0.024 0.000 1.061 240 H CA 1.686 57.711 56.048 -0.038 0.000 1.336 240 H CB 0.312 30.041 29.762 -0.056 0.000 1.396 240 H HN 0.563 nan 8.280 nan 0.000 0.503 241 D N 0.726 121.246 120.400 0.199 0.000 2.144 241 D HA -0.080 4.557 4.640 -0.005 0.000 0.199 241 D C -0.748 175.638 176.300 0.143 0.000 0.984 241 D CA 0.759 54.842 54.000 0.138 0.000 0.834 241 D CB -1.472 39.403 40.800 0.125 0.000 0.955 241 D HN 0.356 nan 8.370 nan 0.000 0.465 242 P HA -0.024 nan 4.420 nan 0.000 0.228 242 P C 1.013 178.535 177.300 0.370 0.000 1.151 242 P CA 0.563 63.813 63.100 0.251 0.000 0.770 242 P CB -0.058 31.802 31.700 0.268 0.000 0.786 243 C N -1.139 118.342 119.300 0.301 0.000 2.419 243 C HA -0.129 4.329 4.460 -0.005 0.000 0.281 243 C C 2.763 177.792 174.990 0.065 0.000 1.336 243 C CA 1.890 61.051 59.018 0.239 0.000 1.770 243 C CB -1.897 25.872 27.740 0.049 0.000 1.929 243 C HN 0.384 nan 8.230 nan 0.000 0.509 244 T N 0.267 114.846 114.554 0.042 0.000 2.674 244 T HA -0.122 4.225 4.350 -0.005 0.000 0.265 244 T C 1.587 176.351 174.700 0.106 0.000 1.039 244 T CA 1.556 63.664 62.100 0.014 0.000 1.150 244 T CB -0.339 68.526 68.868 -0.005 0.000 0.864 244 T HN 0.312 nan 8.240 nan 0.000 0.427 245 I N 2.543 123.185 120.570 0.121 0.000 2.286 245 I HA 0.059 4.226 4.170 -0.005 0.000 0.245 245 I C 3.210 179.421 176.117 0.157 0.000 1.104 245 I CA 1.069 62.438 61.300 0.115 0.000 1.397 245 I CB -1.880 36.170 38.000 0.083 0.000 1.072 245 I HN 0.379 nan 8.210 nan 0.000 0.417 246 A N 0.053 123.030 122.820 0.261 0.000 1.940 246 A HA -0.270 4.047 4.320 -0.005 0.000 0.219 246 A C 2.237 180.056 177.584 0.391 0.000 1.176 246 A CA 1.640 53.912 52.037 0.390 0.000 0.631 246 A CB -1.253 18.194 19.000 0.745 0.000 0.814 246 A HN 0.613 nan 8.150 nan 0.000 0.446 247 W N 0.360 121.647 121.300 -0.021 0.000 2.388 247 W HA -0.064 4.594 4.660 -0.004 0.000 0.294 247 W C 1.663 178.147 176.519 -0.060 0.000 1.212 247 W CA 1.604 58.791 57.345 -0.264 0.000 1.271 247 W CB -0.145 28.912 29.460 -0.672 0.000 1.126 247 W HN 0.245 nan 8.180 nan 0.000 0.535 248 L N -0.088 121.154 121.223 0.031 0.000 2.109 248 L HA -0.181 4.156 4.340 -0.005 0.000 0.207 248 L C 2.376 179.163 176.870 -0.140 0.000 1.086 248 L CA 0.897 55.671 54.840 -0.111 0.000 0.760 248 L CB -0.757 41.328 42.059 0.043 0.000 0.910 248 L HN 0.054 nan 8.230 nan 0.000 0.437 249 L N -0.724 120.474 121.223 -0.040 0.000 2.068 249 L HA -0.058 4.279 4.340 -0.005 0.000 0.204 249 L C 0.687 177.534 176.870 -0.039 0.000 1.076 249 L CA 1.061 55.883 54.840 -0.029 0.000 0.753 249 L CB -0.049 42.020 42.059 0.016 0.000 0.910 249 L HN 0.120 nan 8.230 nan 0.000 0.439 250 K N -0.099 120.309 120.400 0.014 0.000 2.920 250 K HA 0.241 4.558 4.320 -0.005 0.000 0.175 250 K C -2.102 174.539 176.600 0.068 0.000 1.099 250 K CA -1.392 54.912 56.287 0.027 0.000 0.939 250 K CB 1.051 33.596 32.500 0.074 0.000 1.148 250 K HN -0.084 nan 8.250 nan 0.000 0.613 251 P HA -0.202 nan 4.420 nan 0.000 0.225 251 P C 0.934 178.287 177.300 0.089 0.000 1.148 251 P CA 1.127 64.082 63.100 -0.241 0.000 0.779 251 P CB 0.368 31.688 31.700 -0.634 0.000 0.780 252 E N 0.665 120.891 120.200 0.043 0.000 2.418 252 E HA -0.102 4.245 4.350 -0.005 0.000 0.197 252 E C 1.880 178.514 176.600 0.057 0.000 1.026 252 E CA 0.521 56.955 56.400 0.056 0.000 0.862 252 E CB -1.111 28.599 29.700 0.016 0.000 0.799 252 E HN 0.310 nan 8.360 nan 0.000 0.518 253 L N -0.248 121.007 121.223 0.052 0.000 2.275 253 L HA 0.037 4.374 4.340 -0.005 0.000 0.215 253 L C 0.654 177.359 176.870 -0.275 0.000 1.119 253 L CA 0.660 55.410 54.840 -0.149 0.000 0.790 253 L CB -0.196 41.680 42.059 -0.306 0.000 0.919 253 L HN -0.032 nan 8.230 nan 0.000 0.443 254 F N -1.349 118.667 119.950 0.110 0.000 2.507 254 F HA 0.335 4.859 4.527 -0.005 0.000 0.327 254 F C 0.508 176.386 175.800 0.129 0.000 1.068 254 F CA -0.770 57.316 58.000 0.144 0.000 0.965 254 F CB 1.514 40.688 39.000 0.290 0.000 1.192 254 F HN -0.393 nan 8.300 nan 0.000 0.476 255 T N 1.213 115.938 114.554 0.285 0.000 2.824 255 T HA 0.607 4.954 4.350 -0.005 0.000 0.280 255 T C -0.673 174.154 174.700 0.211 0.000 0.995 255 T CA -0.789 61.435 62.100 0.206 0.000 1.009 255 T CB 1.249 70.197 68.868 0.132 0.000 0.955 255 T HN 0.652 nan 8.240 nan 0.000 0.452 256 S N 0.827 116.636 115.700 0.182 0.000 2.588 256 S HA 0.850 5.317 4.470 -0.005 0.000 0.275 256 S C -0.642 174.016 174.600 0.096 0.000 1.130 256 S CA -0.964 57.312 58.200 0.127 0.000 0.855 256 S CB 1.403 64.673 63.200 0.116 0.000 1.116 256 S HN 0.806 nan 8.310 nan 0.000 0.472 257 V N -1.423 118.526 119.914 0.059 0.000 2.769 257 V HA 0.705 4.822 4.120 -0.005 0.000 0.312 257 V C -0.761 175.337 176.094 0.007 0.000 1.061 257 V CA -0.915 61.398 62.300 0.022 0.000 0.931 257 V CB 1.383 33.186 31.823 -0.032 0.000 1.010 257 V HN 0.982 nan 8.190 nan 0.000 0.433 258 E N 3.697 123.909 120.200 0.020 0.000 2.081 258 E HA 0.605 4.952 4.350 -0.005 0.000 0.281 258 E C -0.651 175.966 176.600 0.029 0.000 0.986 258 E CA -0.579 55.843 56.400 0.038 0.000 0.796 258 E CB 1.010 30.755 29.700 0.074 0.000 1.085 258 E HN 0.511 nan 8.360 nan 0.000 0.398 259 R N 1.899 122.405 120.500 0.009 0.000 2.817 259 R HA 0.305 4.642 4.340 -0.005 0.000 0.268 259 R C -1.217 175.135 176.300 0.085 0.000 1.027 259 R CA -1.030 55.067 56.100 -0.005 0.000 0.928 259 R CB 0.673 30.898 30.300 -0.125 0.000 1.228 259 R HN 0.497 nan 8.270 nan 0.000 0.469 260 W N 1.526 122.805 121.300 -0.035 0.000 2.238 260 W HA 0.410 5.067 4.660 -0.005 0.000 0.321 260 W C -0.767 175.707 176.519 -0.074 0.000 1.293 260 W CA 0.009 57.343 57.345 -0.019 0.000 1.204 260 W CB 0.724 30.184 29.460 -0.001 0.000 1.167 260 W HN 0.128 nan 8.180 nan 0.000 0.553 261 V N 6.690 125.913 119.914 -1.152 0.000 2.531 261 V HA 0.730 4.847 4.120 -0.005 0.000 0.301 261 V C 0.395 175.354 176.094 -1.892 0.000 1.034 261 V CA -0.790 60.722 62.300 -1.314 0.000 0.865 261 V CB 1.136 32.336 31.823 -1.039 0.000 0.995 261 V HN 0.753 nan 8.190 nan 0.000 0.424 262 G N 2.805 110.588 108.800 -1.695 0.000 2.448 262 G HA2 0.657 4.615 3.960 -0.005 0.000 0.324 262 G HA3 0.657 4.615 3.960 -0.005 0.000 0.324 262 G C -1.247 173.325 174.900 -0.547 0.000 1.203 262 G CA -0.590 43.924 45.100 -0.976 0.000 0.954 262 G HN 0.534 nan 8.290 nan 0.000 0.480 263 V N 1.204 120.930 119.914 -0.314 0.000 2.435 263 V HA 0.326 4.443 4.120 -0.005 0.000 0.290 263 V C -0.065 175.989 176.094 -0.065 0.000 1.030 263 V CA -0.810 61.377 62.300 -0.189 0.000 0.881 263 V CB 1.513 33.267 31.823 -0.115 0.000 0.983 263 V HN 0.818 nan 8.190 nan 0.000 0.445 264 E N 3.045 123.225 120.200 -0.035 0.000 2.290 264 E HA 0.278 4.626 4.350 -0.005 0.000 0.277 264 E C 0.859 177.461 176.600 0.004 0.000 1.035 264 E CA 0.347 56.752 56.400 0.008 0.000 0.873 264 E CB 1.296 31.015 29.700 0.032 0.000 1.029 264 E HN 0.837 nan 8.360 nan 0.000 0.419 265 T N 0.521 115.078 114.554 0.004 0.000 3.003 265 T HA 0.132 4.479 4.350 -0.005 0.000 0.261 265 T C 0.860 175.552 174.700 -0.013 0.000 1.003 265 T CA -0.010 62.082 62.100 -0.013 0.000 0.917 265 T CB 0.150 69.009 68.868 -0.014 0.000 1.084 265 T HN 0.464 nan 8.240 nan 0.000 0.522 266 Q N 0.653 120.454 119.800 0.002 0.000 2.245 266 Q HA 0.338 4.675 4.340 -0.005 0.000 0.250 266 Q C 1.181 177.178 176.000 -0.005 0.000 0.830 266 Q CA -0.276 55.526 55.803 -0.003 0.000 0.950 266 Q CB 0.923 29.662 28.738 0.002 0.000 1.124 266 Q HN 0.576 nan 8.270 nan 0.000 0.502 267 G N 1.318 110.124 108.800 0.011 0.000 2.491 267 G HA2 -0.069 3.888 3.960 -0.005 0.000 0.238 267 G HA3 -0.069 3.888 3.960 -0.005 0.000 0.238 267 G C 0.423 175.301 174.900 -0.037 0.000 1.277 267 G CA -0.134 44.969 45.100 0.005 0.000 0.851 267 G HN 0.098 nan 8.290 nan 0.000 0.573 268 K N 0.500 120.823 120.400 -0.128 0.000 2.063 268 K HA -0.137 4.180 4.320 -0.005 0.000 0.208 268 K C 0.988 177.435 176.600 -0.255 0.000 1.048 268 K CA 1.592 57.703 56.287 -0.293 0.000 0.928 268 K CB -0.153 32.005 32.500 -0.571 0.000 0.713 268 K HN 0.599 nan 8.250 nan 0.000 0.442 269 Y N -0.936 119.397 120.300 0.055 0.000 2.453 269 Y HA 0.141 4.688 4.550 -0.005 0.000 0.247 269 Y C 0.894 176.841 175.900 0.079 0.000 1.124 269 Y CA 0.307 58.442 58.100 0.059 0.000 1.243 269 Y CB 1.108 39.591 38.460 0.039 0.000 1.213 269 Y HN 0.149 nan 8.280 nan 0.000 0.523 270 T N -3.440 111.237 114.554 0.204 0.000 3.288 270 T HA 0.212 4.559 4.350 -0.005 0.000 0.293 270 T C 0.161 174.952 174.700 0.152 0.000 1.008 270 T CA -0.373 61.829 62.100 0.169 0.000 0.929 270 T CB -0.137 68.809 68.868 0.130 0.000 1.152 270 T HN -0.002 nan 8.240 nan 0.000 0.517 271 Q N 1.083 120.986 119.800 0.171 0.000 2.274 271 Q HA 0.419 4.756 4.340 -0.005 0.000 0.280 271 Q C 1.301 177.423 176.000 0.203 0.000 1.047 271 Q CA 1.224 57.102 55.803 0.124 0.000 0.907 271 Q CB 0.372 29.141 28.738 0.052 0.000 1.171 271 Q HN 0.717 nan 8.270 nan 0.000 0.381 272 G N 2.613 111.473 108.800 0.100 0.000 2.175 272 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.244 272 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.244 272 G C 0.165 175.130 174.900 0.108 0.000 0.982 272 G CA 0.020 45.192 45.100 0.121 0.000 0.641 272 G HN 0.586 nan 8.290 nan 0.000 0.527 273 M N 2.908 122.561 119.600 0.088 0.000 2.248 273 M HA 0.415 4.892 4.480 -0.005 0.000 0.345 273 M C 1.122 177.397 176.300 -0.041 0.000 1.243 273 M CA 0.948 56.273 55.300 0.042 0.000 1.090 273 M CB 0.419 33.047 32.600 0.047 0.000 1.683 273 M HN 0.468 nan 8.290 nan 0.000 0.450 274 T N 2.911 117.415 114.554 -0.083 0.000 2.728 274 T HA 0.468 4.815 4.350 -0.005 0.000 0.296 274 T C -0.340 174.241 174.700 -0.199 0.000 0.940 274 T CA -1.012 60.956 62.100 -0.220 0.000 1.013 274 T CB 0.276 68.996 68.868 -0.247 0.000 0.912 274 T HN 0.431 nan 8.240 nan 0.000 0.484 275 V N 4.955 124.718 119.914 -0.251 0.000 2.348 275 V HA 0.343 4.460 4.120 -0.005 0.000 0.270 275 V C 0.087 176.041 176.094 -0.233 0.000 1.037 275 V CA -0.710 61.505 62.300 -0.142 0.000 0.872 275 V CB 0.965 32.774 31.823 -0.022 0.000 1.002 275 V HN 0.853 nan 8.190 nan 0.000 0.464 276 V N 3.826 123.673 119.914 -0.112 0.000 2.384 276 V HA 0.312 4.429 4.120 -0.005 0.000 0.287 276 V C 0.129 176.254 176.094 0.052 0.000 1.020 276 V CA -0.547 61.692 62.300 -0.102 0.000 0.850 276 V CB 1.842 33.611 31.823 -0.089 0.000 0.987 276 V HN 0.855 nan 8.190 nan 0.000 0.436 277 D N 2.841 123.319 120.400 0.130 0.000 2.619 277 D HA 0.050 4.687 4.640 -0.005 0.000 0.224 277 D C 0.765 177.028 176.300 -0.062 0.000 1.133 277 D CA -0.136 53.962 54.000 0.164 0.000 1.017 277 D CB -0.033 40.960 40.800 0.323 0.000 1.077 277 D HN 0.578 nan 8.370 nan 0.000 0.503 278 Y N 1.477 121.655 120.300 -0.204 0.000 2.293 278 Y HA -0.167 4.380 4.550 -0.005 0.000 0.291 278 Y C 0.485 175.977 175.900 -0.680 0.000 1.137 278 Y CA 1.506 59.328 58.100 -0.462 0.000 1.202 278 Y CB 0.062 38.220 38.460 -0.502 0.000 0.990 278 Y HN 0.287 nan 8.280 nan 0.000 0.537 279 Y N -1.703 118.558 120.300 -0.064 0.000 2.571 279 Y HA 0.171 4.718 4.550 -0.005 0.000 0.275 279 Y C -0.657 175.277 175.900 0.057 0.000 1.179 279 Y CA -0.906 57.175 58.100 -0.031 0.000 1.242 279 Y CB -0.777 37.754 38.460 0.118 0.000 1.126 279 Y HN 0.041 nan 8.280 nan 0.000 0.524 280 Y N -0.876 119.491 120.300 0.110 0.000 3.057 280 Y HA -0.268 4.279 4.550 -0.005 0.000 0.192 280 Y C 0.677 176.623 175.900 0.077 0.000 1.448 280 Y CA -0.134 58.010 58.100 0.072 0.000 1.065 280 Y CB -2.055 36.426 38.460 0.035 0.000 1.369 280 Y HN 0.258 nan 8.280 nan 0.000 0.460 281 L N -1.101 120.236 121.223 0.190 0.000 2.513 281 L HA 0.080 4.417 4.340 -0.005 0.000 0.222 281 L C 1.541 178.446 176.870 0.059 0.000 1.096 281 L CA 0.848 55.764 54.840 0.127 0.000 0.857 281 L CB 0.107 42.239 42.059 0.122 0.000 1.026 281 L HN 0.542 nan 8.230 nan 0.000 0.469 282 T N -3.353 111.216 114.554 0.027 0.000 2.862 282 T HA 0.342 4.689 4.350 -0.005 0.000 0.276 282 T C 1.242 175.884 174.700 -0.096 0.000 0.974 282 T CA -0.024 62.019 62.100 -0.095 0.000 0.966 282 T CB 1.651 70.354 68.868 -0.275 0.000 1.072 282 T HN 0.084 nan 8.240 nan 0.000 0.538 283 G N 0.340 109.042 108.800 -0.163 0.000 2.650 283 G HA2 0.042 3.999 3.960 -0.005 0.000 0.214 283 G HA3 0.042 3.999 3.960 -0.005 0.000 0.214 283 G C 0.449 175.261 174.900 -0.147 0.000 1.136 283 G CA -0.308 44.717 45.100 -0.125 0.000 0.789 283 G HN 0.682 nan 8.290 nan 0.000 0.536 284 N N 0.909 119.438 118.700 -0.285 0.000 2.520 284 N HA 0.246 4.983 4.740 -0.005 0.000 0.273 284 N C -0.081 175.371 175.510 -0.097 0.000 1.155 284 N CA -0.160 52.646 53.050 -0.407 0.000 0.967 284 N CB 1.339 39.045 38.487 -1.301 0.000 1.092 284 N HN -0.062 nan 8.380 nan 0.000 0.457 285 K N 2.552 122.954 120.400 0.004 0.000 2.416 285 K HA 0.204 4.521 4.320 -0.005 0.000 0.283 285 K C -2.302 174.458 176.600 0.265 0.000 1.037 285 K CA -1.267 55.092 56.287 0.120 0.000 0.995 285 K CB 0.108 32.668 32.500 0.099 0.000 0.938 285 K HN 0.313 nan 8.250 nan 0.000 0.475 286 P HA -0.057 nan 4.420 nan 0.000 0.263 286 P C -0.667 176.764 177.300 0.218 0.000 1.175 286 P CA 0.360 63.615 63.100 0.259 0.000 0.761 286 P CB 0.430 32.245 31.700 0.191 0.000 0.794 287 N N 1.128 119.943 118.700 0.192 0.000 2.160 287 N HA 0.375 5.112 4.740 -0.005 0.000 0.226 287 N C -0.494 175.076 175.510 0.100 0.000 1.256 287 N CA -0.374 52.763 53.050 0.145 0.000 0.890 287 N CB 0.620 39.210 38.487 0.172 0.000 1.116 287 N HN 0.325 nan 8.380 nan 0.000 0.517 288 A N -0.601 122.265 122.820 0.076 0.000 2.594 288 A HA 0.711 5.029 4.320 -0.005 0.000 0.295 288 A C -1.275 176.310 177.584 0.002 0.000 1.071 288 A CA -0.551 51.515 52.037 0.049 0.000 0.685 288 A CB 1.023 20.120 19.000 0.161 0.000 1.285 288 A HN 0.012 nan 8.150 nan 0.000 0.405 289 T N 1.587 116.104 114.554 -0.061 0.000 2.743 289 T HA 0.515 4.862 4.350 -0.005 0.000 0.292 289 T C -0.554 174.056 174.700 -0.149 0.000 0.972 289 T CA -0.168 61.877 62.100 -0.092 0.000 0.967 289 T CB 0.693 69.484 68.868 -0.128 0.000 0.926 289 T HN 0.546 nan 8.240 nan 0.000 0.459 290 V N 5.626 125.489 119.914 -0.085 0.000 2.370 290 V HA 0.368 4.485 4.120 -0.005 0.000 0.283 290 V C 0.317 176.370 176.094 -0.068 0.000 1.023 290 V CA -0.806 61.445 62.300 -0.082 0.000 0.857 290 V CB 1.210 33.012 31.823 -0.035 0.000 0.985 290 V HN 0.886 nan 8.190 nan 0.000 0.443 291 M N 4.618 124.147 119.600 -0.118 0.000 2.200 291 M HA 0.215 4.692 4.480 -0.005 0.000 0.355 291 M C 0.735 177.048 176.300 0.021 0.000 1.283 291 M CA 0.070 55.342 55.300 -0.046 0.000 1.124 291 M CB 1.251 33.777 32.600 -0.124 0.000 1.625 291 M HN 0.676 nan 8.290 nan 0.000 0.463 292 V N -2.158 117.804 119.914 0.079 0.000 3.485 292 V HA 0.441 4.559 4.120 -0.005 0.000 0.280 292 V C -0.228 175.907 176.094 0.069 0.000 1.495 292 V CA 0.035 62.371 62.300 0.059 0.000 1.018 292 V CB 0.674 32.538 31.823 0.068 0.000 0.818 292 V HN 0.799 nan 8.190 nan 0.000 0.436 293 D N -0.949 119.515 120.400 0.107 0.000 2.609 293 D HA 0.663 5.300 4.640 -0.005 0.000 0.239 293 D C -1.699 174.635 176.300 0.058 0.000 1.229 293 D CA -0.065 53.976 54.000 0.069 0.000 0.808 293 D CB 2.947 43.778 40.800 0.053 0.000 1.448 293 D HN 0.103 nan 8.370 nan 0.000 0.433 294 V N 1.262 121.131 119.914 -0.074 0.000 2.888 294 V HA 0.372 4.489 4.120 -0.005 0.000 0.309 294 V C -1.469 174.497 176.094 -0.213 0.000 1.114 294 V CA -0.770 61.348 62.300 -0.304 0.000 0.940 294 V CB 2.145 33.669 31.823 -0.498 0.000 1.021 294 V HN 0.595 nan 8.190 nan 0.000 0.426 295 D N 5.027 125.289 120.400 -0.229 0.000 2.367 295 D HA 0.115 4.752 4.640 -0.005 0.000 0.255 295 D C 1.168 177.411 176.300 -0.096 0.000 1.300 295 D CA 0.325 54.250 54.000 -0.125 0.000 0.959 295 D CB 0.594 41.333 40.800 -0.102 0.000 1.064 295 D HN 0.628 nan 8.370 nan 0.000 0.509 296 R N 2.735 123.195 120.500 -0.067 0.000 2.083 296 R HA -0.247 4.090 4.340 -0.005 0.000 0.237 296 R C 1.620 177.947 176.300 0.045 0.000 1.137 296 R CA 1.562 57.654 56.100 -0.012 0.000 0.951 296 R CB 0.056 30.329 30.300 -0.045 0.000 0.851 296 R HN 0.367 nan 8.270 nan 0.000 0.434 297 Q N -0.186 119.607 119.800 -0.012 0.000 2.096 297 Q HA -0.099 4.238 4.340 -0.005 0.000 0.204 297 Q C 1.857 177.864 176.000 0.012 0.000 0.982 297 Q CA 2.233 58.026 55.803 -0.017 0.000 0.850 297 Q CB -0.833 27.887 28.738 -0.030 0.000 0.901 297 Q HN 0.496 nan 8.270 nan 0.000 0.422 298 G N -0.490 108.317 108.800 0.012 0.000 2.440 298 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.218 298 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.218 298 G C 1.306 176.240 174.900 0.057 0.000 1.154 298 G CA 0.766 45.877 45.100 0.017 0.000 0.767 298 G HN 0.470 nan 8.290 nan 0.000 0.552 299 F N 1.372 121.271 119.950 -0.084 0.000 2.126 299 F HA -0.105 4.420 4.527 -0.004 0.000 0.299 299 F C 2.645 178.470 175.800 0.042 0.000 1.096 299 F CA 1.503 59.478 58.000 -0.041 0.000 1.255 299 F CB -0.332 38.617 39.000 -0.085 0.000 0.997 299 F HN 0.011 nan 8.300 nan 0.000 0.479 300 V N 0.421 120.333 119.914 -0.004 0.000 2.427 300 V HA -0.264 3.853 4.120 -0.005 0.000 0.248 300 V C 2.078 178.199 176.094 0.046 0.000 1.051 300 V CA 2.088 64.394 62.300 0.011 0.000 1.048 300 V CB -0.735 31.100 31.823 0.020 0.000 0.666 300 V HN 0.268 nan 8.190 nan 0.000 0.456 301 D N -0.049 120.360 120.400 0.014 0.000 2.117 301 D HA -0.151 4.487 4.640 -0.005 0.000 0.197 301 D C 1.969 178.272 176.300 0.005 0.000 0.987 301 D CA 1.118 55.131 54.000 0.021 0.000 0.829 301 D CB -0.328 40.478 40.800 0.009 0.000 0.961 301 D HN 0.330 nan 8.370 nan 0.000 0.460 302 L N 0.635 121.837 121.223 -0.035 0.000 1.989 302 L HA -0.160 4.177 4.340 -0.005 0.000 0.211 302 L C 2.134 178.947 176.870 -0.094 0.000 1.071 302 L CA 1.429 56.236 54.840 -0.054 0.000 0.749 302 L CB -0.880 41.150 42.059 -0.048 0.000 0.890 302 L HN 0.013 nan 8.230 nan 0.000 0.431 303 L N -0.033 121.074 121.223 -0.192 0.000 1.990 303 L HA -0.180 4.158 4.340 -0.005 0.000 0.213 303 L C 2.560 179.334 176.870 -0.160 0.000 1.072 303 L CA 2.308 56.986 54.840 -0.270 0.000 0.755 303 L CB -1.477 40.294 42.059 -0.480 0.000 0.889 303 L HN 0.386 nan 8.230 nan 0.000 0.432 304 A N -1.178 121.668 122.820 0.042 0.000 1.898 304 A HA -0.191 4.126 4.320 -0.005 0.000 0.216 304 A C 1.978 179.609 177.584 0.078 0.000 1.181 304 A CA 1.706 53.841 52.037 0.164 0.000 0.620 304 A CB -0.702 18.470 19.000 0.287 0.000 0.819 304 A HN 0.518 nan 8.150 nan 0.000 0.442 305 D N -0.364 120.062 120.400 0.042 0.000 2.117 305 D HA -0.107 4.530 4.640 -0.005 0.000 0.197 305 D C 2.070 178.385 176.300 0.025 0.000 0.987 305 D CA 0.915 54.933 54.000 0.030 0.000 0.829 305 D CB -0.277 40.532 40.800 0.014 0.000 0.961 305 D HN 0.242 nan 8.370 nan 0.000 0.460 306 R N 0.340 120.838 120.500 -0.003 0.000 2.189 306 R HA 0.075 4.412 4.340 -0.005 0.000 0.218 306 R C 2.446 178.772 176.300 0.044 0.000 1.074 306 R CA 0.031 56.124 56.100 -0.012 0.000 0.991 306 R CB -0.649 29.611 30.300 -0.066 0.000 0.883 306 R HN 0.310 nan 8.270 nan 0.000 0.457 307 L N 0.981 122.244 121.223 0.067 0.000 2.265 307 L HA -0.140 4.197 4.340 -0.005 0.000 0.215 307 L C 2.121 179.115 176.870 0.206 0.000 1.117 307 L CA 1.240 56.184 54.840 0.174 0.000 0.782 307 L CB -0.285 41.817 42.059 0.071 0.000 0.914 307 L HN 0.135 nan 8.230 nan 0.000 0.441 308 K N -0.460 120.011 120.400 0.119 0.000 2.209 308 K HA -0.214 4.103 4.320 -0.005 0.000 0.204 308 K C 1.973 178.604 176.600 0.052 0.000 1.048 308 K CA 1.202 57.540 56.287 0.084 0.000 0.940 308 K CB -0.310 32.222 32.500 0.052 0.000 0.729 308 K HN 0.174 nan 8.250 nan 0.000 0.451 309 F N 0.941 120.793 119.950 -0.164 0.000 2.184 309 F HA -0.262 4.263 4.527 -0.003 0.000 0.301 309 F C 1.125 176.690 175.800 -0.393 0.000 1.076 309 F CA 1.490 59.283 58.000 -0.345 0.000 1.295 309 F CB -0.056 38.617 39.000 -0.546 0.000 1.026 309 F HN 0.003 nan 8.300 nan 0.000 0.494 310 Y N 0.316 120.688 120.300 0.119 0.000 2.470 310 Y HA 0.470 5.018 4.550 -0.004 0.000 0.284 310 Y C 1.386 177.269 175.900 -0.028 0.000 1.188 310 Y CA -0.411 57.711 58.100 0.037 0.000 1.269 310 Y CB -1.311 37.212 38.460 0.104 0.000 1.094 310 Y HN 0.113 nan 8.280 nan 0.000 0.518 311 A N 0.000 122.838 122.820 0.029 0.000 2.254 311 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 311 A CA 0.000 52.043 52.037 0.011 0.000 0.836 311 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 311 A HN 0.000 nan 8.150 nan 0.000 0.486