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 1dhr_1_A DATA FIRST_RESID 5 DATA SEQUENCE EARRVLVYGG RGALGSRCVQ AFRARNWWVA SIDVVENEEA SASVIVKMTD DATA SEQUENCE SFTEQADQVT AEVGKLLGDQ KVDAILCVAG GWAGGNAKSK SLFKNCDLMW DATA SEQUENCE KQSIWTSTIS SHLATKHLKE GGLLTLAGAK AALDGTPGMI GYGMAKGAVH DATA SEQUENCE QLCQSLAGKN SGMPSGAAAI AVLPVTLDTP MNRKSMPEAD FSSWTPLEFL DATA SEQUENCE VETFHDWITG NKRPNSGSLI QVVTTDGKTE LTPAYF 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.432 176.600 -0.280 0.000 1.382 5 E CA 0.000 56.321 56.400 -0.131 0.000 0.976 5 E CB 0.000 29.652 29.700 -0.080 0.000 0.812 6 A N 1.803 124.306 122.820 -0.528 0.000 2.586 6 A HA 0.723 5.043 4.320 -0.000 0.000 0.296 6 A C -0.571 176.160 177.584 -1.422 0.000 1.040 6 A CA -0.851 50.686 52.037 -0.834 0.000 0.701 6 A CB 0.912 19.390 19.000 -0.870 0.000 1.277 6 A HN 0.496 nan 8.150 nan 0.000 0.413 7 R N 0.008 119.955 120.500 -0.921 0.000 2.532 7 R HA 0.364 4.704 4.340 -0.000 0.000 0.312 7 R C 0.008 176.199 176.300 -0.181 0.000 0.923 7 R CA -0.117 55.568 56.100 -0.691 0.000 1.115 7 R CB 0.569 30.654 30.300 -0.358 0.000 1.703 7 R HN 0.412 nan 8.270 nan 0.000 0.498 8 R N 1.064 121.471 120.500 -0.155 0.000 2.435 8 R HA 0.606 4.946 4.340 -0.000 0.000 0.308 8 R C -1.413 174.967 176.300 0.134 0.000 0.975 8 R CA -0.655 55.523 56.100 0.131 0.000 0.867 8 R CB 2.625 32.949 30.300 0.040 0.000 1.171 8 R HN -0.125 nan 8.270 nan 0.000 0.470 9 V N 4.916 124.993 119.914 0.273 0.000 2.709 9 V HA 0.475 4.595 4.120 -0.000 0.000 0.308 9 V C -0.513 175.689 176.094 0.180 0.000 1.062 9 V CA -0.879 61.526 62.300 0.175 0.000 0.901 9 V CB 2.399 34.292 31.823 0.117 0.000 1.003 9 V HN 0.566 nan 8.190 nan 0.000 0.425 10 L N 4.249 125.560 121.223 0.146 0.000 2.307 10 L HA 0.698 5.037 4.340 -0.000 0.000 0.284 10 L C -0.818 176.118 176.870 0.110 0.000 1.023 10 L CA -0.860 54.047 54.840 0.112 0.000 0.810 10 L CB 1.911 44.048 42.059 0.130 0.000 1.231 10 L HN 0.355 nan 8.230 nan 0.000 0.423 11 V N 2.860 122.823 119.914 0.081 0.000 2.350 11 V HA 0.238 4.358 4.120 -0.000 0.000 0.285 11 V C -0.815 175.336 176.094 0.094 0.000 1.014 11 V CA -0.620 61.748 62.300 0.114 0.000 0.831 11 V CB 1.235 33.135 31.823 0.127 0.000 1.000 11 V HN 0.427 nan 8.190 nan 0.000 0.433 12 Y N 3.448 123.790 120.300 0.070 0.000 2.452 12 Y HA 0.563 5.112 4.550 -0.000 0.000 0.348 12 Y C 1.080 177.029 175.900 0.081 0.000 0.985 12 Y CA 0.508 58.654 58.100 0.078 0.000 1.214 12 Y CB 1.126 39.639 38.460 0.088 0.000 1.136 12 Y HN 0.933 nan 8.280 nan 0.000 0.523 13 G N 3.351 112.291 108.800 0.234 0.000 2.203 13 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.231 13 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.231 13 G C 1.104 176.066 174.900 0.104 0.000 1.058 13 G CA 0.186 45.394 45.100 0.181 0.000 0.781 13 G HN 1.160 nan 8.290 nan 0.000 0.496 14 G N -0.505 108.328 108.800 0.054 0.000 2.501 14 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.220 14 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.220 14 G C 1.389 176.300 174.900 0.019 0.000 1.114 14 G CA 1.118 46.236 45.100 0.031 0.000 0.757 14 G HN 0.541 nan 8.290 nan 0.000 0.559 15 R N 0.222 120.734 120.500 0.021 0.000 2.397 15 R HA 0.149 4.488 4.340 -0.000 0.000 0.241 15 R C 1.397 177.710 176.300 0.022 0.000 0.914 15 R CA 0.191 56.299 56.100 0.013 0.000 1.071 15 R CB 0.424 30.727 30.300 0.004 0.000 1.116 15 R HN 0.293 nan 8.270 nan 0.000 0.524 16 G N -0.589 108.236 108.800 0.041 0.000 2.621 16 G HA2 0.280 4.240 3.960 -0.000 0.000 0.271 16 G HA3 0.280 4.240 3.960 -0.000 0.000 0.271 16 G C 0.972 175.888 174.900 0.027 0.000 1.236 16 G CA 0.137 45.263 45.100 0.042 0.000 0.958 16 G HN 0.155 nan 8.290 nan 0.000 0.512 17 A N -0.163 122.668 122.820 0.018 0.000 1.841 17 A HA -0.081 4.238 4.320 -0.000 0.000 0.216 17 A C 2.383 179.971 177.584 0.007 0.000 1.199 17 A CA 2.114 54.151 52.037 0.000 0.000 0.621 17 A CB -0.909 18.082 19.000 -0.014 0.000 0.835 17 A HN 0.866 nan 8.150 nan 0.000 0.445 18 L N 0.104 121.345 121.223 0.031 0.000 1.989 18 L HA -0.059 4.280 4.340 -0.000 0.000 0.211 18 L C 2.465 179.377 176.870 0.071 0.000 1.071 18 L CA 2.723 57.595 54.840 0.054 0.000 0.749 18 L CB -1.290 40.828 42.059 0.099 0.000 0.890 18 L HN 0.346 nan 8.230 nan 0.000 0.431 19 G N -1.570 107.284 108.800 0.091 0.000 2.476 19 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 19 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 19 G C 1.649 176.576 174.900 0.045 0.000 1.164 19 G CA 1.037 46.194 45.100 0.095 0.000 0.768 19 G HN 0.486 nan 8.290 nan 0.000 0.560 20 S N -0.093 115.616 115.700 0.016 0.000 2.370 20 S HA -0.082 4.388 4.470 -0.000 0.000 0.226 20 S C 2.579 177.150 174.600 -0.049 0.000 1.033 20 S CA 0.905 59.096 58.200 -0.015 0.000 1.011 20 S CB -0.168 63.021 63.200 -0.019 0.000 0.852 20 S HN 0.214 nan 8.310 nan 0.000 0.457 21 R N 0.649 121.114 120.500 -0.057 0.000 2.081 21 R HA 0.017 4.357 4.340 -0.000 0.000 0.235 21 R C 2.476 178.661 176.300 -0.192 0.000 1.131 21 R CA 0.890 56.923 56.100 -0.112 0.000 0.960 21 R CB -1.590 28.648 30.300 -0.102 0.000 0.856 21 R HN 0.439 nan 8.270 nan 0.000 0.436 22 C N -0.100 119.113 119.300 -0.145 0.000 2.436 22 C HA -0.066 4.394 4.460 -0.000 0.000 0.277 22 C C 2.874 177.729 174.990 -0.224 0.000 1.241 22 C CA 0.629 59.501 59.018 -0.243 0.000 1.721 22 C CB -0.877 26.931 27.740 0.114 0.000 2.043 22 C HN 0.214 nan 8.230 nan 0.000 0.472 23 V N 0.458 120.349 119.914 -0.040 0.000 2.255 23 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 23 V C 2.533 178.587 176.094 -0.066 0.000 1.051 23 V CA 2.022 64.323 62.300 0.002 0.000 1.018 23 V CB -0.900 30.915 31.823 -0.013 0.000 0.641 23 V HN 0.613 nan 8.190 nan 0.000 0.445 24 Q N -0.417 119.314 119.800 -0.114 0.000 2.045 24 Q HA -0.256 4.084 4.340 -0.000 0.000 0.206 24 Q C 2.451 178.338 176.000 -0.188 0.000 0.991 24 Q CA 2.044 57.771 55.803 -0.127 0.000 0.851 24 Q CB -0.480 28.183 28.738 -0.125 0.000 0.911 24 Q HN 0.678 nan 8.270 nan 0.000 0.418 25 A N 0.396 123.022 122.820 -0.323 0.000 1.908 25 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 25 A C 1.725 179.031 177.584 -0.464 0.000 1.181 25 A CA 1.462 53.220 52.037 -0.466 0.000 0.627 25 A CB -0.647 17.958 19.000 -0.658 0.000 0.818 25 A HN 0.305 nan 8.150 nan 0.000 0.445 26 F N -0.539 119.271 119.950 -0.234 0.000 2.293 26 F HA 0.060 4.586 4.527 -0.000 0.000 0.297 26 F C 2.427 178.092 175.800 -0.225 0.000 1.089 26 F CA 0.629 58.411 58.000 -0.362 0.000 1.377 26 F CB -0.423 38.497 39.000 -0.133 0.000 1.051 26 F HN 0.055 nan 8.300 nan 0.000 0.511 27 R N 0.511 121.032 120.500 0.035 0.000 2.115 27 R HA 0.018 4.358 4.340 -0.000 0.000 0.230 27 R C 2.296 178.591 176.300 -0.008 0.000 1.111 27 R CA 1.073 57.193 56.100 0.034 0.000 0.976 27 R CB -1.307 28.991 30.300 -0.002 0.000 0.870 27 R HN 0.275 nan 8.270 nan 0.000 0.445 28 A N 0.990 123.766 122.820 -0.075 0.000 2.070 28 A HA -0.118 4.201 4.320 -0.000 0.000 0.220 28 A C 1.840 179.378 177.584 -0.076 0.000 1.159 28 A CA 1.032 53.020 52.037 -0.082 0.000 0.656 28 A CB -0.217 18.712 19.000 -0.119 0.000 0.800 28 A HN 0.220 nan 8.150 nan 0.000 0.453 29 R N -1.116 119.304 120.500 -0.132 0.000 2.359 29 R HA 0.151 4.491 4.340 -0.000 0.000 0.231 29 R C -0.291 176.068 176.300 0.099 0.000 0.913 29 R CA 0.388 56.416 56.100 -0.120 0.000 1.075 29 R CB -0.198 29.825 30.300 -0.462 0.000 1.087 29 R HN 0.677 nan 8.270 nan 0.000 0.515 30 N N -1.062 117.718 118.700 0.132 0.000 2.776 30 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 30 N C -1.152 174.621 175.510 0.439 0.000 1.111 30 N CA 0.332 53.524 53.050 0.238 0.000 0.711 30 N CB -0.675 37.924 38.487 0.187 0.000 1.065 30 N HN 0.194 nan 8.380 nan 0.000 0.556 31 W N 0.538 121.924 121.300 0.144 0.000 2.303 31 W HA 0.426 5.086 4.660 -0.000 0.000 0.334 31 W C 0.657 177.292 176.519 0.192 0.000 1.197 31 W CA -1.028 56.416 57.345 0.165 0.000 1.262 31 W CB -0.022 29.530 29.460 0.153 0.000 1.153 31 W HN 0.151 nan 8.180 nan 0.000 0.596 32 W N 3.415 124.859 121.300 0.240 0.000 2.345 32 W HA 0.495 5.154 4.660 -0.001 0.000 0.308 32 W C -1.188 175.427 176.519 0.159 0.000 1.273 32 W CA -0.325 57.105 57.345 0.142 0.000 1.243 32 W CB 0.596 30.094 29.460 0.064 0.000 1.260 32 W HN -0.024 nan 8.180 nan 0.000 0.509 33 V N 6.619 126.302 119.914 -0.385 0.000 2.531 33 V HA 0.726 4.846 4.120 -0.000 0.000 0.301 33 V C 0.012 175.656 176.094 -0.751 0.000 1.034 33 V CA -1.083 61.004 62.300 -0.354 0.000 0.865 33 V CB 0.968 32.778 31.823 -0.023 0.000 0.995 33 V HN 0.710 nan 8.190 nan 0.000 0.424 34 A N 2.974 125.401 122.820 -0.655 0.000 2.324 34 A HA 0.842 5.162 4.320 -0.000 0.000 0.330 34 A C -0.022 177.441 177.584 -0.202 0.000 1.165 34 A CA -0.451 51.296 52.037 -0.483 0.000 0.813 34 A CB 1.577 20.365 19.000 -0.354 0.000 1.197 34 A HN 0.907 nan 8.150 nan 0.000 0.484 35 S N 1.975 117.577 115.700 -0.164 0.000 2.451 35 S HA 0.691 5.161 4.470 -0.000 0.000 0.301 35 S C -0.720 173.802 174.600 -0.131 0.000 1.116 35 S CA -0.497 57.640 58.200 -0.105 0.000 1.093 35 S CB 0.090 63.243 63.200 -0.079 0.000 1.017 35 S HN 0.499 nan 8.310 nan 0.000 0.482 36 I N 4.499 124.961 120.570 -0.181 0.000 2.411 36 I HA 0.509 4.679 4.170 -0.000 0.000 0.284 36 I C -0.350 175.601 176.117 -0.276 0.000 1.012 36 I CA -0.402 60.708 61.300 -0.318 0.000 1.119 36 I CB 1.463 39.068 38.000 -0.658 0.000 1.261 36 I HN 0.624 nan 8.210 nan 0.000 0.448 37 D N 3.100 123.413 120.400 -0.145 0.000 2.768 37 D HA 0.178 4.818 4.640 -0.000 0.000 0.327 37 D C 0.513 176.811 176.300 -0.005 0.000 1.302 37 D CA -0.353 53.624 54.000 -0.038 0.000 0.897 37 D CB 2.480 43.276 40.800 -0.006 0.000 1.420 37 D HN 0.233 nan 8.370 nan 0.000 0.494 38 V N -0.823 119.110 119.914 0.032 0.000 3.217 38 V HA 0.192 4.312 4.120 -0.000 0.000 0.264 38 V C 0.732 176.838 176.094 0.020 0.000 1.135 38 V CA 1.172 63.494 62.300 0.037 0.000 1.142 38 V CB -0.729 31.124 31.823 0.051 0.000 0.754 38 V HN 0.364 nan 8.190 nan 0.000 0.484 39 V N -3.437 116.483 119.914 0.009 0.000 3.159 39 V HA 0.595 4.714 4.120 -0.000 0.000 0.308 39 V C -0.340 175.747 176.094 -0.011 0.000 1.190 39 V CA -1.029 61.271 62.300 0.001 0.000 1.037 39 V CB 1.934 33.760 31.823 0.004 0.000 1.060 39 V HN 0.314 nan 8.190 nan 0.000 0.437 40 E N 1.810 122.002 120.200 -0.013 0.000 2.390 40 E HA 0.210 4.560 4.350 -0.000 0.000 0.261 40 E C -0.889 175.696 176.600 -0.025 0.000 1.076 40 E CA -0.377 56.009 56.400 -0.023 0.000 0.905 40 E CB 0.783 30.472 29.700 -0.018 0.000 0.984 40 E HN 0.781 nan 8.360 nan 0.000 0.427 41 N N 3.150 121.829 118.700 -0.036 0.000 2.626 41 N HA 0.014 4.754 4.740 -0.000 0.000 0.249 41 N C 0.006 175.490 175.510 -0.044 0.000 1.021 41 N CA -0.209 52.818 53.050 -0.038 0.000 0.886 41 N CB 1.129 39.592 38.487 -0.041 0.000 1.149 41 N HN 0.449 nan 8.380 nan 0.000 0.517 42 E N 1.856 122.035 120.200 -0.034 0.000 2.333 42 E HA -0.098 4.252 4.350 -0.000 0.000 0.198 42 E C 0.364 176.942 176.600 -0.038 0.000 1.007 42 E CA 0.842 57.222 56.400 -0.032 0.000 0.845 42 E CB 0.424 30.110 29.700 -0.022 0.000 0.766 42 E HN 0.687 nan 8.360 nan 0.000 0.507 43 E N -0.126 120.049 120.200 -0.042 0.000 2.358 43 E HA 0.052 4.402 4.350 -0.000 0.000 0.195 43 E C 0.635 177.198 176.600 -0.062 0.000 1.010 43 E CA 0.152 56.526 56.400 -0.045 0.000 0.856 43 E CB 0.244 29.919 29.700 -0.043 0.000 0.795 43 E HN 0.080 nan 8.360 nan 0.000 0.504 44 A N 0.659 123.429 122.820 -0.082 0.000 2.313 44 A HA 0.192 4.512 4.320 -0.000 0.000 0.261 44 A C 1.277 178.758 177.584 -0.171 0.000 1.090 44 A CA -0.305 51.650 52.037 -0.136 0.000 0.807 44 A CB 0.810 19.715 19.000 -0.158 0.000 1.055 44 A HN 0.023 nan 8.150 nan 0.000 0.492 45 S N -0.066 115.456 115.700 -0.297 0.000 2.368 45 S HA 0.189 4.659 4.470 -0.000 0.000 0.225 45 S C 0.897 175.351 174.600 -0.244 0.000 1.030 45 S CA 1.409 59.409 58.200 -0.333 0.000 0.999 45 S CB -0.268 62.465 63.200 -0.779 0.000 0.844 45 S HN 1.325 nan 8.310 nan 0.000 0.459 46 A N -0.019 122.603 122.820 -0.331 0.000 2.587 46 A HA 0.758 5.077 4.320 -0.000 0.000 0.293 46 A C -0.881 176.610 177.584 -0.155 0.000 1.087 46 A CA -0.529 51.411 52.037 -0.163 0.000 0.692 46 A CB 1.681 20.646 19.000 -0.058 0.000 1.291 46 A HN 0.075 nan 8.150 nan 0.000 0.407 47 S N -0.313 115.339 115.700 -0.080 0.000 2.571 47 S HA 0.613 5.083 4.470 -0.000 0.000 0.284 47 S C -1.160 173.412 174.600 -0.048 0.000 1.128 47 S CA -0.381 57.776 58.200 -0.072 0.000 0.970 47 S CB 1.647 64.814 63.200 -0.055 0.000 1.039 47 S HN 0.794 nan 8.310 nan 0.000 0.485 48 V N 4.828 124.703 119.914 -0.065 0.000 2.448 48 V HA 0.493 4.613 4.120 -0.000 0.000 0.295 48 V C -0.660 175.398 176.094 -0.060 0.000 1.025 48 V CA -0.739 61.529 62.300 -0.054 0.000 0.859 48 V CB 1.495 33.279 31.823 -0.065 0.000 0.988 48 V HN 0.717 nan 8.190 nan 0.000 0.431 49 I N 5.520 126.072 120.570 -0.030 0.000 2.304 49 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 49 I C 0.241 176.359 176.117 0.002 0.000 1.018 49 I CA -0.494 60.797 61.300 -0.015 0.000 1.260 49 I CB 1.390 39.389 38.000 -0.001 0.000 1.390 49 I HN 0.228 nan 8.210 nan 0.000 0.475 50 V N 7.408 127.329 119.914 0.012 0.000 2.572 50 V HA 0.054 4.174 4.120 -0.000 0.000 0.291 50 V C 0.843 176.982 176.094 0.076 0.000 1.039 50 V CA -0.674 61.663 62.300 0.062 0.000 1.055 50 V CB 0.582 32.468 31.823 0.106 0.000 0.969 50 V HN 0.772 nan 8.190 nan 0.000 0.482 51 K N 5.592 126.043 120.400 0.085 0.000 2.339 51 K HA 0.346 4.666 4.320 -0.000 0.000 0.286 51 K C -0.258 176.413 176.600 0.119 0.000 1.050 51 K CA -0.601 55.736 56.287 0.082 0.000 0.956 51 K CB 0.642 33.180 32.500 0.065 0.000 0.990 51 K HN 0.382 nan 8.250 nan 0.000 0.475 52 M N 3.350 123.009 119.600 0.098 0.000 2.251 52 M HA 0.078 4.558 4.480 -0.000 0.000 0.346 52 M C -0.180 176.194 176.300 0.123 0.000 1.499 52 M CA 0.778 56.142 55.300 0.107 0.000 1.128 52 M CB 0.311 32.951 32.600 0.068 0.000 1.809 52 M HN 1.033 nan 8.290 nan 0.000 0.464 53 T N 1.613 116.277 114.554 0.182 0.000 2.893 53 T HA 0.222 4.572 4.350 -0.000 0.000 0.337 53 T C 0.019 174.910 174.700 0.317 0.000 1.587 53 T CA -0.646 61.572 62.100 0.198 0.000 1.066 53 T CB 1.078 70.047 68.868 0.169 0.000 1.414 53 T HN 0.614 nan 8.240 nan 0.000 0.488 54 D N 1.395 121.955 120.400 0.267 0.000 2.323 54 D HA 0.102 4.742 4.640 -0.000 0.000 0.209 54 D C 0.760 177.331 176.300 0.452 0.000 0.973 54 D CA 0.591 54.799 54.000 0.347 0.000 0.874 54 D CB 0.316 41.238 40.800 0.203 0.000 0.930 54 D HN 0.386 nan 8.370 nan 0.000 0.521 55 S N 0.517 116.388 115.700 0.285 0.000 2.411 55 S HA 0.057 4.527 4.470 -0.000 0.000 0.304 55 S C 0.871 175.433 174.600 -0.064 0.000 1.098 55 S CA -0.720 57.552 58.200 0.119 0.000 1.068 55 S CB -0.152 63.077 63.200 0.048 0.000 1.032 55 S HN 0.031 nan 8.310 nan 0.000 0.511 56 F N 5.282 124.929 119.950 -0.505 0.000 2.065 56 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 56 F C 2.628 178.104 175.800 -0.539 0.000 1.112 56 F CA 2.594 59.930 58.000 -1.107 0.000 1.212 56 F CB -1.109 37.093 39.000 -1.329 0.000 0.975 56 F HN 0.700 nan 8.300 nan 0.000 0.476 57 T N -2.122 112.109 114.554 -0.538 0.000 2.833 57 T HA -0.238 4.112 4.350 -0.000 0.000 0.269 57 T C 1.910 176.388 174.700 -0.369 0.000 1.054 57 T CA 1.500 63.291 62.100 -0.514 0.000 1.135 57 T CB -0.780 67.931 68.868 -0.262 0.000 0.869 57 T HN 0.625 nan 8.240 nan 0.000 0.466 58 E N 0.818 120.876 120.200 -0.238 0.000 2.072 58 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 58 E C 2.430 178.954 176.600 -0.128 0.000 0.985 58 E CA 1.149 57.470 56.400 -0.132 0.000 0.801 58 E CB -0.231 29.440 29.700 -0.049 0.000 0.750 58 E HN 0.770 nan 8.360 nan 0.000 0.452 59 Q N 0.014 119.726 119.800 -0.148 0.000 2.079 59 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 59 Q C 2.046 177.972 176.000 -0.122 0.000 0.974 59 Q CA 1.494 57.268 55.803 -0.048 0.000 0.840 59 Q CB -0.185 28.634 28.738 0.136 0.000 0.898 59 Q HN 0.317 nan 8.270 nan 0.000 0.430 60 A N 1.133 123.723 122.820 -0.383 0.000 1.858 60 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 60 A C 1.734 179.198 177.584 -0.199 0.000 1.190 60 A CA 1.780 53.584 52.037 -0.388 0.000 0.617 60 A CB -0.760 17.703 19.000 -0.895 0.000 0.827 60 A HN 0.488 nan 8.150 nan 0.000 0.443 61 D N -0.708 119.560 120.400 -0.219 0.000 2.149 61 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 61 D C 2.076 178.347 176.300 -0.048 0.000 0.990 61 D CA 1.482 55.411 54.000 -0.118 0.000 0.839 61 D CB -0.295 40.434 40.800 -0.120 0.000 0.948 61 D HN 0.587 nan 8.370 nan 0.000 0.460 62 Q N 1.055 120.829 119.800 -0.044 0.000 2.016 62 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 62 Q C 2.237 178.248 176.000 0.019 0.000 0.978 62 Q CA 1.095 56.895 55.803 -0.006 0.000 0.833 62 Q CB -0.331 28.407 28.738 -0.000 0.000 0.895 62 Q HN 0.147 nan 8.270 nan 0.000 0.427 63 V N 1.234 121.170 119.914 0.036 0.000 2.295 63 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 63 V C 2.523 178.669 176.094 0.085 0.000 1.049 63 V CA 2.255 64.596 62.300 0.067 0.000 1.024 63 V CB -1.150 30.750 31.823 0.127 0.000 0.648 63 V HN 0.436 nan 8.190 nan 0.000 0.447 64 T N 0.536 115.151 114.554 0.101 0.000 2.684 64 T HA -0.226 4.123 4.350 -0.000 0.000 0.267 64 T C 2.069 176.839 174.700 0.118 0.000 1.036 64 T CA 1.838 64.027 62.100 0.148 0.000 1.148 64 T CB -0.541 68.433 68.868 0.176 0.000 0.863 64 T HN 0.583 nan 8.240 nan 0.000 0.436 65 A N 1.539 124.402 122.820 0.070 0.000 1.883 65 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 65 A C 2.251 179.861 177.584 0.044 0.000 1.186 65 A CA 1.734 53.802 52.037 0.052 0.000 0.624 65 A CB -0.583 18.433 19.000 0.027 0.000 0.822 65 A HN 0.577 nan 8.150 nan 0.000 0.444 66 E N -0.499 119.722 120.200 0.035 0.000 2.106 66 E HA -0.094 4.255 4.350 -0.000 0.000 0.192 66 E C 1.998 178.607 176.600 0.015 0.000 0.984 66 E CA 1.174 57.588 56.400 0.023 0.000 0.806 66 E CB -0.206 29.504 29.700 0.017 0.000 0.750 66 E HN 0.406 nan 8.360 nan 0.000 0.458 67 V N 0.836 120.759 119.914 0.015 0.000 2.427 67 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 67 V C 2.332 178.361 176.094 -0.108 0.000 1.051 67 V CA 1.878 64.153 62.300 -0.042 0.000 1.048 67 V CB -0.903 30.901 31.823 -0.031 0.000 0.666 67 V HN 0.379 nan 8.190 nan 0.000 0.456 68 G N -0.027 108.776 108.800 0.006 0.000 2.446 68 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 68 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 68 G C 1.664 176.579 174.900 0.024 0.000 1.168 68 G CA 0.660 45.805 45.100 0.075 0.000 0.771 68 G HN 0.369 nan 8.290 nan 0.000 0.551 69 K N -0.072 120.339 120.400 0.017 0.000 2.097 69 K HA 0.037 4.357 4.320 -0.000 0.000 0.205 69 K C 2.441 179.040 176.600 -0.002 0.000 1.050 69 K CA 0.678 56.972 56.287 0.010 0.000 0.938 69 K CB -0.533 31.976 32.500 0.015 0.000 0.718 69 K HN 0.377 nan 8.250 nan 0.000 0.442 70 L N 0.848 122.068 121.223 -0.004 0.000 2.093 70 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 70 L C 2.012 178.861 176.870 -0.035 0.000 1.085 70 L CA 1.295 56.144 54.840 0.016 0.000 0.755 70 L CB -0.099 41.997 42.059 0.062 0.000 0.904 70 L HN 0.037 nan 8.230 nan 0.000 0.435 71 L N -1.379 119.782 121.223 -0.104 0.000 2.202 71 L HA 0.270 4.609 4.340 -0.000 0.000 0.205 71 L C 1.766 178.568 176.870 -0.113 0.000 1.083 71 L CA 0.459 55.198 54.840 -0.169 0.000 0.790 71 L CB -0.929 40.963 42.059 -0.278 0.000 0.942 71 L HN 0.527 nan 8.230 nan 0.000 0.452 72 G N 1.830 110.599 108.800 -0.052 0.000 2.561 72 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.289 72 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.289 72 G C 0.321 175.222 174.900 0.001 0.000 1.169 72 G CA 0.510 45.597 45.100 -0.022 0.000 0.980 72 G HN 0.501 nan 8.290 nan 0.000 0.550 73 D N 1.488 121.874 120.400 -0.024 0.000 2.328 73 D HA 0.155 4.795 4.640 -0.000 0.000 0.226 73 D C 1.030 177.307 176.300 -0.038 0.000 1.066 73 D CA 0.615 54.603 54.000 -0.020 0.000 0.861 73 D CB -0.165 40.617 40.800 -0.030 0.000 0.912 73 D HN 0.720 nan 8.370 nan 0.000 0.521 74 Q N 0.531 120.290 119.800 -0.070 0.000 2.288 74 Q HA 0.276 4.616 4.340 -0.000 0.000 0.254 74 Q C -0.106 175.857 176.000 -0.061 0.000 0.932 74 Q CA -0.422 55.315 55.803 -0.110 0.000 0.902 74 Q CB 1.336 29.945 28.738 -0.215 0.000 1.203 74 Q HN -0.073 nan 8.270 nan 0.000 0.415 75 K N 1.343 121.709 120.400 -0.058 0.000 2.118 75 K HA 0.478 4.798 4.320 -0.000 0.000 0.254 75 K C -0.335 176.238 176.600 -0.046 0.000 0.961 75 K CA -0.599 55.677 56.287 -0.018 0.000 0.876 75 K CB 1.591 34.075 32.500 -0.027 0.000 1.077 75 K HN 0.517 nan 8.250 nan 0.000 0.440 76 V N -1.799 118.112 119.914 -0.005 0.000 2.850 76 V HA 0.323 4.443 4.120 -0.000 0.000 0.315 76 V C 0.395 176.471 176.094 -0.029 0.000 1.064 76 V CA -0.596 61.700 62.300 -0.006 0.000 0.979 76 V CB 1.539 33.402 31.823 0.067 0.000 1.039 76 V HN 0.635 nan 8.190 nan 0.000 0.452 77 D N 1.731 122.092 120.400 -0.066 0.000 2.183 77 D HA 0.420 5.060 4.640 -0.000 0.000 0.203 77 D C 0.668 176.934 176.300 -0.057 0.000 0.969 77 D CA 1.873 55.813 54.000 -0.100 0.000 0.842 77 D CB 0.190 40.864 40.800 -0.210 0.000 0.957 77 D HN 1.084 nan 8.370 nan 0.000 0.484 78 A N -0.205 122.600 122.820 -0.024 0.000 2.599 78 A HA 0.591 4.911 4.320 -0.000 0.000 0.294 78 A C -1.774 175.831 177.584 0.036 0.000 1.055 78 A CA -0.671 51.365 52.037 -0.001 0.000 0.683 78 A CB 0.983 19.971 19.000 -0.020 0.000 1.278 78 A HN 0.045 nan 8.150 nan 0.000 0.412 79 I N 2.027 122.620 120.570 0.039 0.000 2.411 79 I HA 0.314 4.484 4.170 -0.000 0.000 0.284 79 I C -0.975 175.160 176.117 0.030 0.000 1.012 79 I CA -0.248 61.095 61.300 0.071 0.000 1.119 79 I CB 1.466 39.526 38.000 0.101 0.000 1.261 79 I HN 0.473 nan 8.210 nan 0.000 0.448 80 L N 6.144 127.384 121.223 0.029 0.000 2.272 80 L HA 0.345 4.684 4.340 -0.000 0.000 0.284 80 L C -0.089 176.815 176.870 0.057 0.000 1.045 80 L CA -0.412 54.391 54.840 -0.061 0.000 0.842 80 L CB 1.249 43.233 42.059 -0.125 0.000 1.224 80 L HN 0.646 nan 8.230 nan 0.000 0.430 81 C N 5.287 124.615 119.300 0.047 0.000 2.192 81 C HA 0.350 4.810 4.460 -0.000 0.000 0.337 81 C C 1.446 176.500 174.990 0.108 0.000 1.103 81 C CA -0.478 58.602 59.018 0.102 0.000 1.581 81 C CB -0.599 27.155 27.740 0.023 0.000 2.070 81 C HN 0.720 nan 8.230 nan 0.000 0.485 82 V N 3.695 123.705 119.914 0.159 0.000 3.427 82 V HA 0.466 4.586 4.120 -0.000 0.000 0.305 82 V C 1.097 177.294 176.094 0.172 0.000 1.412 82 V CA 0.389 62.795 62.300 0.177 0.000 1.086 82 V CB -0.998 30.953 31.823 0.212 0.000 0.964 82 V HN 0.883 nan 8.190 nan 0.000 0.439 83 A N 0.398 123.327 122.820 0.182 0.000 2.445 83 A HA 0.792 5.112 4.320 -0.000 0.000 0.242 83 A C 0.870 178.538 177.584 0.139 0.000 1.075 83 A CA 0.890 53.033 52.037 0.177 0.000 0.777 83 A CB 0.030 19.167 19.000 0.229 0.000 1.013 83 A HN 1.538 nan 8.150 nan 0.000 0.493 84 G N -0.668 108.212 108.800 0.132 0.000 2.512 84 G HA2 0.712 4.672 3.960 -0.000 0.000 0.181 84 G HA3 0.712 4.672 3.960 -0.000 0.000 0.181 84 G C -0.010 174.968 174.900 0.131 0.000 1.173 84 G CA 0.498 45.681 45.100 0.137 0.000 0.988 84 G HN 2.682 nan 8.290 nan 0.000 0.485 85 G N -2.051 106.856 108.800 0.178 0.000 2.339 85 G HA2 0.472 4.431 3.960 -0.000 0.000 0.381 85 G HA3 0.472 4.431 3.960 -0.000 0.000 0.381 85 G C -1.940 173.108 174.900 0.248 0.000 1.400 85 G CA 0.249 45.446 45.100 0.162 0.000 1.002 85 G HN 1.777 nan 8.290 nan 0.000 0.633 86 W N 0.600 121.862 121.300 -0.063 0.000 2.844 86 W HA 0.820 5.480 4.660 -0.000 0.000 0.340 86 W C -0.299 176.113 176.519 -0.179 0.000 1.093 86 W CA -0.079 57.133 57.345 -0.222 0.000 1.212 86 W CB 2.170 31.369 29.460 -0.435 0.000 1.422 86 W HN 1.468 nan 8.180 nan 0.000 0.515 87 A N 3.274 125.424 122.820 -1.116 0.000 2.520 87 A HA 0.759 5.079 4.320 -0.000 0.000 0.298 87 A C -0.626 175.921 177.584 -1.729 0.000 1.051 87 A CA -0.278 51.082 52.037 -1.128 0.000 0.690 87 A CB 0.979 19.670 19.000 -0.516 0.000 1.281 87 A HN 1.064 nan 8.150 nan 0.000 0.402 88 G N -0.439 107.502 108.800 -1.431 0.000 2.642 88 G HA2 0.873 4.833 3.960 -0.000 0.000 0.291 88 G HA3 0.873 4.833 3.960 -0.000 0.000 0.291 88 G C 0.303 174.973 174.900 -0.383 0.000 1.345 88 G CA -0.525 44.085 45.100 -0.816 0.000 1.043 88 G HN 2.346 nan 8.290 nan 0.000 0.528 89 G N -1.186 107.494 108.800 -0.199 0.000 2.801 89 G HA2 0.168 4.127 3.960 -0.000 0.000 0.648 89 G HA3 0.168 4.127 3.960 -0.000 0.000 0.648 89 G C -0.401 174.436 174.900 -0.106 0.000 1.415 89 G CA -0.098 44.916 45.100 -0.144 0.000 0.887 89 G HN 1.177 nan 8.290 nan 0.000 0.627 90 N N 0.469 119.124 118.700 -0.075 0.000 2.364 90 N HA 0.599 5.339 4.740 -0.000 0.000 0.264 90 N C 1.790 177.253 175.510 -0.079 0.000 1.263 90 N CA -0.042 52.976 53.050 -0.053 0.000 0.959 90 N CB 1.234 39.703 38.487 -0.030 0.000 1.204 90 N HN 1.032 nan 8.380 nan 0.000 0.550 91 A N -0.314 122.471 122.820 -0.058 0.000 2.067 91 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 91 A C 2.071 179.592 177.584 -0.106 0.000 1.158 91 A CA 1.097 53.093 52.037 -0.070 0.000 0.661 91 A CB -0.600 18.385 19.000 -0.024 0.000 0.801 91 A HN 0.819 nan 8.150 nan 0.000 0.452 92 K N 0.156 120.502 120.400 -0.089 0.000 2.361 92 K HA 0.061 4.381 4.320 -0.000 0.000 0.196 92 K C 0.888 177.412 176.600 -0.126 0.000 1.039 92 K CA 0.515 56.746 56.287 -0.093 0.000 1.001 92 K CB -0.026 32.441 32.500 -0.056 0.000 0.795 92 K HN 0.378 nan 8.250 nan 0.000 0.495 93 S N 0.677 116.291 115.700 -0.144 0.000 2.552 93 S HA 0.005 4.474 4.470 -0.000 0.000 0.289 93 S C 0.718 175.192 174.600 -0.210 0.000 1.304 93 S CA -0.158 57.951 58.200 -0.153 0.000 1.063 93 S CB 0.831 63.944 63.200 -0.144 0.000 0.848 93 S HN 0.169 nan 8.310 nan 0.000 0.499 94 K N 2.700 123.006 120.400 -0.156 0.000 2.147 94 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 94 K C 2.063 178.561 176.600 -0.170 0.000 1.049 94 K CA 1.581 57.778 56.287 -0.150 0.000 0.936 94 K CB -0.217 32.232 32.500 -0.085 0.000 0.722 94 K HN 0.738 nan 8.250 nan 0.000 0.446 95 S N 0.105 115.707 115.700 -0.164 0.000 2.605 95 S HA 0.063 4.532 4.470 -0.000 0.000 0.217 95 S C 1.604 176.077 174.600 -0.212 0.000 0.958 95 S CA -0.190 57.918 58.200 -0.153 0.000 0.919 95 S CB -0.249 62.877 63.200 -0.125 0.000 0.780 95 S HN 0.183 nan 8.310 nan 0.000 0.507 96 L N 1.269 122.304 121.223 -0.314 0.000 1.997 96 L HA -0.068 4.272 4.340 -0.000 0.000 0.216 96 L C 1.866 178.574 176.870 -0.270 0.000 1.074 96 L CA 2.093 56.716 54.840 -0.363 0.000 0.763 96 L CB -0.981 40.764 42.059 -0.523 0.000 0.890 96 L HN 0.289 nan 8.230 nan 0.000 0.434 97 F N 0.284 120.148 119.950 -0.143 0.000 2.075 97 F HA -0.181 4.346 4.527 0.000 0.000 0.297 97 F C 2.462 178.132 175.800 -0.216 0.000 1.113 97 F CA 1.575 59.480 58.000 -0.158 0.000 1.218 97 F CB -1.264 37.689 39.000 -0.077 0.000 0.984 97 F HN 0.078 nan 8.300 nan 0.000 0.472 98 K N 0.308 120.708 120.400 0.001 0.000 2.032 98 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 98 K C 1.796 178.287 176.600 -0.182 0.000 1.048 98 K CA 1.892 58.132 56.287 -0.079 0.000 0.927 98 K CB -0.562 31.897 32.500 -0.067 0.000 0.712 98 K HN 0.399 nan 8.250 nan 0.000 0.441 99 N N 0.188 118.753 118.700 -0.225 0.000 2.188 99 N HA -0.139 4.600 4.740 -0.000 0.000 0.184 99 N C 1.915 177.162 175.510 -0.438 0.000 1.018 99 N CA 0.966 53.836 53.050 -0.300 0.000 0.858 99 N CB -0.124 38.180 38.487 -0.306 0.000 0.989 99 N HN 0.182 nan 8.380 nan 0.000 0.426 100 C N 0.486 119.451 119.300 -0.559 0.000 2.446 100 C HA -0.082 4.378 4.460 -0.000 0.000 0.277 100 C C 2.475 176.636 174.990 -1.383 0.000 1.275 100 C CA 0.444 58.783 59.018 -1.131 0.000 1.727 100 C CB -0.937 26.066 27.740 -1.228 0.000 2.010 100 C HN 0.510 nan 8.230 nan 0.000 0.486 101 D N 0.464 120.424 120.400 -0.735 0.000 2.104 101 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 101 D C 1.929 178.024 176.300 -0.343 0.000 0.994 101 D CA 1.182 54.957 54.000 -0.376 0.000 0.830 101 D CB -0.246 40.450 40.800 -0.173 0.000 0.959 101 D HN 0.255 nan 8.370 nan 0.000 0.452 102 L N -0.109 120.917 121.223 -0.328 0.000 2.046 102 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 102 L C 2.122 178.846 176.870 -0.243 0.000 1.077 102 L CA 1.509 56.195 54.840 -0.256 0.000 0.747 102 L CB -0.523 41.416 42.059 -0.201 0.000 0.896 102 L HN 0.153 nan 8.230 nan 0.000 0.432 103 M N -1.799 117.616 119.600 -0.308 0.000 2.159 103 M HA -0.211 4.269 4.480 -0.000 0.000 0.263 103 M C 2.134 178.416 176.300 -0.030 0.000 1.063 103 M CA 1.387 56.573 55.300 -0.189 0.000 1.110 103 M CB -1.334 31.134 32.600 -0.220 0.000 1.374 103 M HN 0.390 nan 8.290 nan 0.000 0.411 104 W N 1.157 122.360 121.300 -0.162 0.000 2.379 104 W HA -0.064 4.596 4.660 -0.001 0.000 0.307 104 W C 2.303 178.592 176.519 -0.382 0.000 1.200 104 W CA 0.695 57.928 57.345 -0.187 0.000 1.297 104 W CB -1.398 27.989 29.460 -0.122 0.000 1.140 104 W HN 0.284 nan 8.180 nan 0.000 0.507 105 K N 0.272 120.400 120.400 -0.455 0.000 2.097 105 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 105 K C 2.002 178.435 176.600 -0.278 0.000 1.049 105 K CA 1.526 57.279 56.287 -0.891 0.000 0.933 105 K CB -0.341 31.609 32.500 -0.917 0.000 0.717 105 K HN 0.250 nan 8.250 nan 0.000 0.442 106 Q N -0.426 119.297 119.800 -0.129 0.000 2.137 106 Q HA -0.000 4.339 4.340 -0.000 0.000 0.198 106 Q C 1.767 177.799 176.000 0.052 0.000 0.960 106 Q CA 1.156 56.959 55.803 0.001 0.000 0.847 106 Q CB 0.370 29.116 28.738 0.014 0.000 0.915 106 Q HN 0.128 nan 8.270 nan 0.000 0.448 107 S N -0.296 115.433 115.700 0.048 0.000 2.641 107 S HA 0.168 4.638 4.470 -0.000 0.000 0.239 107 S C 1.853 176.486 174.600 0.055 0.000 1.081 107 S CA -0.109 58.123 58.200 0.053 0.000 0.904 107 S CB 0.329 63.550 63.200 0.034 0.000 0.803 107 S HN 0.165 nan 8.310 nan 0.000 0.510 108 I N 0.362 120.985 120.570 0.089 0.000 2.235 108 I HA -0.109 4.061 4.170 -0.000 0.000 0.241 108 I C 2.055 178.263 176.117 0.153 0.000 1.085 108 I CA 1.011 62.361 61.300 0.084 0.000 1.378 108 I CB -0.268 37.767 38.000 0.059 0.000 1.076 108 I HN 0.321 nan 8.210 nan 0.000 0.415 109 W N 1.550 122.803 121.300 -0.077 0.000 2.333 109 W HA -0.230 4.430 4.660 -0.000 0.000 0.316 109 W C 3.109 179.674 176.519 0.077 0.000 1.215 109 W CA 2.021 59.379 57.345 0.020 0.000 1.278 109 W CB -1.834 27.750 29.460 0.206 0.000 1.154 109 W HN 0.285 nan 8.180 nan 0.000 0.486 110 T N -2.712 111.967 114.554 0.209 0.000 2.684 110 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 110 T C 1.923 176.439 174.700 -0.307 0.000 1.036 110 T CA 2.114 64.091 62.100 -0.204 0.000 1.148 110 T CB -0.988 67.772 68.868 -0.180 0.000 0.863 110 T HN -0.006 nan 8.240 nan 0.000 0.436 111 S N 1.310 116.947 115.700 -0.104 0.000 2.370 111 S HA -0.111 4.359 4.470 -0.000 0.000 0.226 111 S C 2.343 176.925 174.600 -0.030 0.000 1.033 111 S CA 1.728 59.887 58.200 -0.069 0.000 1.011 111 S CB -0.949 62.239 63.200 -0.021 0.000 0.852 111 S HN 0.726 nan 8.310 nan 0.000 0.457 112 T N 2.416 116.983 114.554 0.022 0.000 2.737 112 T HA 0.063 4.413 4.350 -0.000 0.000 0.265 112 T C 1.784 176.566 174.700 0.136 0.000 1.038 112 T CA 1.079 63.228 62.100 0.081 0.000 1.144 112 T CB -0.388 68.532 68.868 0.086 0.000 0.866 112 T HN 0.300 nan 8.240 nan 0.000 0.434 113 I N 1.143 121.802 120.570 0.150 0.000 2.226 113 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 113 I C 2.726 178.938 176.117 0.158 0.000 1.100 113 I CA 0.835 62.240 61.300 0.174 0.000 1.374 113 I CB -0.379 37.753 38.000 0.220 0.000 1.057 113 I HN 0.155 nan 8.210 nan 0.000 0.413 114 S N 0.297 116.001 115.700 0.006 0.000 2.365 114 S HA -0.203 4.266 4.470 -0.000 0.000 0.225 114 S C 2.246 176.896 174.600 0.083 0.000 1.039 114 S CA 1.888 60.114 58.200 0.045 0.000 1.033 114 S CB -0.261 62.892 63.200 -0.078 0.000 0.887 114 S HN 0.400 nan 8.310 nan 0.000 0.447 115 S N 0.228 115.966 115.700 0.063 0.000 2.356 115 S HA -0.171 4.299 4.470 -0.000 0.000 0.223 115 S C 1.775 176.428 174.600 0.088 0.000 1.032 115 S CA 1.609 59.845 58.200 0.061 0.000 1.005 115 S CB -0.497 62.731 63.200 0.046 0.000 0.867 115 S HN 0.668 nan 8.310 nan 0.000 0.449 116 H N 1.447 120.540 119.070 0.038 0.000 2.353 116 H HA 0.098 4.654 4.556 -0.000 0.000 0.300 116 H C 1.867 177.218 175.328 0.038 0.000 1.090 116 H CA 1.429 57.495 56.048 0.031 0.000 1.327 116 H CB -0.414 29.368 29.762 0.034 0.000 1.383 116 H HN 0.246 nan 8.280 nan 0.000 0.508 117 L N -0.386 120.871 121.223 0.056 0.000 2.131 117 L HA -0.160 4.179 4.340 -0.000 0.000 0.210 117 L C 2.743 179.633 176.870 0.034 0.000 1.092 117 L CA 0.935 55.832 54.840 0.094 0.000 0.759 117 L CB -0.665 41.542 42.059 0.247 0.000 0.903 117 L HN 0.447 nan 8.230 nan 0.000 0.435 118 A N 0.250 123.081 122.820 0.018 0.000 1.898 118 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 118 A C 2.459 180.003 177.584 -0.067 0.000 1.181 118 A CA 2.178 54.216 52.037 0.003 0.000 0.620 118 A CB -0.955 18.053 19.000 0.012 0.000 0.819 118 A HN 0.510 nan 8.150 nan 0.000 0.442 119 T N -1.659 112.826 114.554 -0.114 0.000 2.803 119 T HA -0.157 4.192 4.350 -0.000 0.000 0.269 119 T C 1.758 176.323 174.700 -0.224 0.000 1.052 119 T CA 1.839 63.851 62.100 -0.146 0.000 1.136 119 T CB -0.290 68.503 68.868 -0.124 0.000 0.864 119 T HN 0.556 nan 8.240 nan 0.000 0.467 120 K N -0.333 119.848 120.400 -0.365 0.000 2.128 120 K HA 0.087 4.407 4.320 -0.000 0.000 0.202 120 K C 2.062 178.304 176.600 -0.596 0.000 1.050 120 K CA 0.969 56.926 56.287 -0.550 0.000 0.966 120 K CB 0.076 32.074 32.500 -0.838 0.000 0.759 120 K HN 0.514 nan 8.250 nan 0.000 0.454 121 H N -0.776 118.252 119.070 -0.070 0.000 2.986 121 H HA 0.146 4.702 4.556 -0.000 0.000 0.267 121 H C -0.182 175.123 175.328 -0.038 0.000 1.072 121 H CA -0.405 55.616 56.048 -0.045 0.000 1.202 121 H CB 0.427 30.177 29.762 -0.020 0.000 1.535 121 H HN -0.008 nan 8.280 nan 0.000 0.522 122 L N 2.400 123.644 121.223 0.035 0.000 2.349 122 L HA 0.174 4.513 4.340 -0.000 0.000 0.275 122 L C 0.485 177.346 176.870 -0.016 0.000 1.115 122 L CA -0.112 54.736 54.840 0.014 0.000 0.820 122 L CB 0.693 42.754 42.059 0.003 0.000 1.135 122 L HN -0.130 nan 8.230 nan 0.000 0.445 123 K N 2.744 123.130 120.400 -0.022 0.000 2.286 123 K HA 0.098 4.418 4.320 -0.000 0.000 0.256 123 K C -0.211 176.366 176.600 -0.038 0.000 0.999 123 K CA -0.111 56.154 56.287 -0.037 0.000 0.908 123 K CB 0.312 32.782 32.500 -0.050 0.000 0.981 123 K HN 0.593 nan 8.250 nan 0.000 0.500 124 E N -0.085 120.091 120.200 -0.040 0.000 2.384 124 E HA 0.041 4.391 4.350 -0.000 0.000 0.266 124 E C 0.711 177.288 176.600 -0.038 0.000 1.012 124 E CA 0.553 56.931 56.400 -0.037 0.000 0.901 124 E CB 0.602 30.280 29.700 -0.036 0.000 0.967 124 E HN 0.816 nan 8.360 nan 0.000 0.435 125 G N 2.523 111.302 108.800 -0.035 0.000 2.184 125 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.264 125 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.264 125 G C 0.598 175.477 174.900 -0.036 0.000 0.975 125 G CA -0.061 45.018 45.100 -0.035 0.000 0.642 125 G HN 0.789 nan 8.290 nan 0.000 0.536 126 G N -0.937 107.842 108.800 -0.035 0.000 2.621 126 G HA2 0.646 4.605 3.960 -0.000 0.000 0.271 126 G HA3 0.646 4.605 3.960 -0.000 0.000 0.271 126 G C -0.323 174.565 174.900 -0.021 0.000 1.236 126 G CA 0.119 45.200 45.100 -0.031 0.000 0.958 126 G HN 1.226 nan 8.290 nan 0.000 0.512 127 L N -0.754 120.464 121.223 -0.008 0.000 2.381 127 L HA 0.790 5.130 4.340 -0.000 0.000 0.268 127 L C -1.252 175.623 176.870 0.009 0.000 0.997 127 L CA -0.960 53.883 54.840 0.006 0.000 0.818 127 L CB 2.165 44.251 42.059 0.044 0.000 1.310 127 L HN 0.463 nan 8.230 nan 0.000 0.416 128 L N 3.934 125.161 121.223 0.006 0.000 2.356 128 L HA 0.782 5.122 4.340 -0.000 0.000 0.277 128 L C -0.587 176.290 176.870 0.012 0.000 0.996 128 L CA 0.199 55.044 54.840 0.009 0.000 0.822 128 L CB 1.924 43.989 42.059 0.009 0.000 1.256 128 L HN 0.829 nan 8.230 nan 0.000 0.413 129 T N 3.525 118.074 114.554 -0.009 0.000 2.823 129 T HA 0.743 5.093 4.350 -0.000 0.000 0.279 129 T C -0.357 174.354 174.700 0.019 0.000 0.998 129 T CA -0.673 61.431 62.100 0.006 0.000 0.994 129 T CB 0.979 69.788 68.868 -0.097 0.000 0.960 129 T HN 0.555 nan 8.240 nan 0.000 0.448 130 L N 2.035 123.300 121.223 0.070 0.000 2.322 130 L HA 0.810 5.150 4.340 -0.000 0.000 0.269 130 L C 0.142 177.093 176.870 0.134 0.000 1.012 130 L CA -1.592 53.295 54.840 0.078 0.000 0.815 130 L CB 1.935 44.031 42.059 0.063 0.000 1.295 130 L HN 0.915 nan 8.230 nan 0.000 0.438 131 A N 0.864 123.762 122.820 0.130 0.000 2.277 131 A HA 0.721 5.041 4.320 -0.000 0.000 0.318 131 A C 0.077 177.753 177.584 0.153 0.000 1.339 131 A CA -0.192 51.944 52.037 0.165 0.000 0.875 131 A CB 0.619 19.716 19.000 0.162 0.000 1.158 131 A HN 0.805 nan 8.150 nan 0.000 0.514 132 G N 0.725 109.651 108.800 0.209 0.000 2.857 132 G HA2 0.796 4.755 3.960 -0.000 0.000 0.217 132 G HA3 0.796 4.755 3.960 -0.000 0.000 0.217 132 G C -0.254 174.799 174.900 0.255 0.000 1.357 132 G CA -0.194 45.086 45.100 0.300 0.000 1.033 132 G HN 1.755 nan 8.290 nan 0.000 0.571 133 A N -1.191 121.850 122.820 0.368 0.000 2.488 133 A HA 0.597 4.917 4.320 -0.000 0.000 0.295 133 A C 0.640 178.398 177.584 0.290 0.000 1.045 133 A CA -0.145 52.036 52.037 0.241 0.000 0.703 133 A CB 1.714 20.785 19.000 0.118 0.000 1.271 133 A HN 0.721 nan 8.150 nan 0.000 0.400 134 K N 1.810 122.334 120.400 0.206 0.000 2.063 134 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 134 K C 1.889 178.595 176.600 0.176 0.000 1.048 134 K CA 2.221 58.604 56.287 0.160 0.000 0.928 134 K CB -0.177 32.389 32.500 0.110 0.000 0.713 134 K HN 0.887 nan 8.250 nan 0.000 0.442 135 A N 0.968 123.902 122.820 0.190 0.000 1.940 135 A HA -0.117 4.202 4.320 -0.000 0.000 0.219 135 A C 2.231 179.915 177.584 0.167 0.000 1.176 135 A CA 1.865 54.013 52.037 0.184 0.000 0.631 135 A CB -0.812 18.332 19.000 0.240 0.000 0.814 135 A HN 0.496 nan 8.150 nan 0.000 0.446 136 A N -0.718 122.199 122.820 0.161 0.000 2.248 136 A HA 0.236 4.555 4.320 -0.000 0.000 0.210 136 A C 1.721 179.394 177.584 0.149 0.000 1.174 136 A CA 0.682 52.766 52.037 0.079 0.000 0.750 136 A CB -0.587 18.329 19.000 -0.141 0.000 0.780 136 A HN 0.488 nan 8.150 nan 0.000 0.478 137 L N -0.633 120.713 121.223 0.205 0.000 2.552 137 L HA 0.053 4.393 4.340 -0.000 0.000 0.227 137 L C 0.065 176.985 176.870 0.084 0.000 1.146 137 L CA 0.357 55.298 54.840 0.168 0.000 0.858 137 L CB -0.204 41.933 42.059 0.130 0.000 0.969 137 L HN 0.352 nan 8.230 nan 0.000 0.451 138 D N -1.415 119.033 120.400 0.080 0.000 2.781 138 D HA 0.310 4.950 4.640 -0.000 0.000 0.295 138 D C -0.194 176.139 176.300 0.054 0.000 1.143 138 D CA -0.427 53.605 54.000 0.053 0.000 1.076 138 D CB 1.246 42.079 40.800 0.055 0.000 1.444 138 D HN -0.088 nan 8.370 nan 0.000 0.567 139 G N -0.352 108.475 108.800 0.046 0.000 2.442 139 G HA2 0.407 4.367 3.960 -0.000 0.000 0.249 139 G HA3 0.407 4.367 3.960 -0.000 0.000 0.249 139 G C 0.039 174.978 174.900 0.066 0.000 1.263 139 G CA -0.100 45.029 45.100 0.048 0.000 0.846 139 G HN 0.357 nan 8.290 nan 0.000 0.555 140 T N 0.472 115.070 114.554 0.074 0.000 3.401 140 T HA 0.445 4.795 4.350 -0.000 0.000 0.341 140 T C -1.383 173.363 174.700 0.077 0.000 1.674 140 T CA -1.386 60.773 62.100 0.098 0.000 1.600 140 T CB 1.884 70.838 68.868 0.143 0.000 0.974 140 T HN 0.304 nan 8.240 nan 0.000 0.672 141 P HA -0.026 nan 4.420 nan 0.000 0.216 141 P C 1.656 178.976 177.300 0.034 0.000 1.150 141 P CA 1.110 64.234 63.100 0.041 0.000 0.837 141 P CB -0.269 31.452 31.700 0.035 0.000 0.786 142 G N -0.604 108.228 108.800 0.052 0.000 2.985 142 G HA2 0.152 4.112 3.960 -0.000 0.000 0.209 142 G HA3 0.152 4.112 3.960 -0.000 0.000 0.209 142 G C 0.910 175.831 174.900 0.036 0.000 1.165 142 G CA 0.014 45.142 45.100 0.048 0.000 0.776 142 G HN 0.363 nan 8.290 nan 0.000 0.541 143 M N -0.422 119.201 119.600 0.039 0.000 3.432 143 M HA 0.375 4.855 4.480 -0.000 0.000 0.390 143 M C 0.035 176.346 176.300 0.017 0.000 1.811 143 M CA -0.664 54.625 55.300 -0.018 0.000 0.536 143 M CB 0.248 32.858 32.600 0.015 0.000 1.681 143 M HN -0.254 nan 8.290 nan 0.000 0.462 144 I N 1.423 121.983 120.570 -0.016 0.000 2.068 144 I HA -0.206 3.964 4.170 -0.000 0.000 0.238 144 I C 2.412 178.556 176.117 0.044 0.000 1.046 144 I CA 2.797 64.107 61.300 0.017 0.000 1.306 144 I CB -1.529 36.469 38.000 -0.004 0.000 1.023 144 I HN 0.802 nan 8.210 nan 0.000 0.399 145 G N -0.652 108.130 108.800 -0.030 0.000 2.446 145 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.217 145 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.217 145 G C 1.778 176.695 174.900 0.029 0.000 1.168 145 G CA 0.988 46.050 45.100 -0.064 0.000 0.771 145 G HN 0.396 nan 8.290 nan 0.000 0.551 146 Y N 1.950 122.159 120.300 -0.153 0.000 2.114 146 Y HA -0.041 4.509 4.550 -0.000 0.000 0.284 146 Y C 2.818 178.715 175.900 -0.005 0.000 1.143 146 Y CA 1.727 59.760 58.100 -0.112 0.000 1.135 146 Y CB -0.665 37.666 38.460 -0.216 0.000 0.980 146 Y HN 0.123 nan 8.280 nan 0.000 0.499 147 G N 0.006 108.835 108.800 0.048 0.000 2.446 147 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 147 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 147 G C 1.673 176.545 174.900 -0.046 0.000 1.168 147 G CA 1.292 46.384 45.100 -0.013 0.000 0.771 147 G HN 0.446 nan 8.290 nan 0.000 0.551 148 M N 0.673 120.300 119.600 0.046 0.000 2.086 148 M HA -0.006 4.473 4.480 -0.000 0.000 0.261 148 M C 3.084 179.411 176.300 0.045 0.000 1.067 148 M CA 1.429 56.780 55.300 0.084 0.000 1.116 148 M CB -0.256 32.482 32.600 0.230 0.000 1.348 148 M HN 0.324 nan 8.290 nan 0.000 0.407 149 A N 0.528 123.406 122.820 0.097 0.000 1.865 149 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 149 A C 2.129 179.648 177.584 -0.109 0.000 1.191 149 A CA 1.590 53.669 52.037 0.069 0.000 0.623 149 A CB -0.458 18.610 19.000 0.112 0.000 0.826 149 A HN 0.299 nan 8.150 nan 0.000 0.444 150 K N -0.437 119.803 120.400 -0.267 0.000 2.155 150 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 150 K C 2.073 178.341 176.600 -0.554 0.000 1.052 150 K CA 1.119 57.167 56.287 -0.398 0.000 0.948 150 K CB -1.011 31.173 32.500 -0.528 0.000 0.728 150 K HN 0.472 nan 8.250 nan 0.000 0.448 151 G N 1.496 110.073 108.800 -0.373 0.000 2.418 151 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 151 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 151 G C 1.735 176.587 174.900 -0.079 0.000 1.158 151 G CA 1.135 46.094 45.100 -0.234 0.000 0.771 151 G HN 0.366 nan 8.290 nan 0.000 0.545 152 A N 0.150 122.920 122.820 -0.084 0.000 1.933 152 A HA 0.077 4.397 4.320 -0.000 0.000 0.218 152 A C 2.600 180.148 177.584 -0.060 0.000 1.175 152 A CA 1.832 53.834 52.037 -0.059 0.000 0.628 152 A CB -0.582 18.367 19.000 -0.084 0.000 0.814 152 A HN 0.267 nan 8.150 nan 0.000 0.444 153 V N -0.152 119.719 119.914 -0.071 0.000 2.343 153 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 153 V C 2.444 178.571 176.094 0.054 0.000 1.051 153 V CA 2.219 64.510 62.300 -0.015 0.000 1.036 153 V CB -1.170 30.656 31.823 0.004 0.000 0.654 153 V HN 0.654 nan 8.190 nan 0.000 0.451 154 H N -0.180 118.874 119.070 -0.027 0.000 2.319 154 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 154 H C 2.332 177.470 175.328 -0.318 0.000 1.092 154 H CA 1.842 57.865 56.048 -0.042 0.000 1.302 154 H CB -0.555 29.302 29.762 0.158 0.000 1.373 154 H HN 0.354 nan 8.280 nan 0.000 0.497 155 Q N 0.690 120.353 119.800 -0.229 0.000 2.084 155 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 155 Q C 2.470 178.259 176.000 -0.351 0.000 0.978 155 Q CA 1.077 56.536 55.803 -0.574 0.000 0.844 155 Q CB -0.484 28.128 28.738 -0.210 0.000 0.898 155 Q HN 0.407 nan 8.270 nan 0.000 0.426 156 L N 0.568 121.686 121.223 -0.175 0.000 2.079 156 L HA -0.159 4.180 4.340 -0.000 0.000 0.210 156 L C 2.552 179.355 176.870 -0.111 0.000 1.081 156 L CA 2.078 56.849 54.840 -0.115 0.000 0.752 156 L CB -1.188 40.831 42.059 -0.066 0.000 0.896 156 L HN 0.374 nan 8.230 nan 0.000 0.433 157 C N -0.335 118.897 119.300 -0.114 0.000 2.422 157 C HA -0.137 4.323 4.460 -0.000 0.000 0.279 157 C C 2.800 177.716 174.990 -0.122 0.000 1.305 157 C CA 0.942 59.906 59.018 -0.090 0.000 1.757 157 C CB -0.862 26.841 27.740 -0.061 0.000 1.962 157 C HN 0.681 nan 8.230 nan 0.000 0.499 158 Q N 0.543 120.218 119.800 -0.209 0.000 2.046 158 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 158 Q C 2.494 178.420 176.000 -0.123 0.000 0.975 158 Q CA 1.908 57.592 55.803 -0.198 0.000 0.836 158 Q CB -0.919 27.604 28.738 -0.358 0.000 0.896 158 Q HN 0.686 nan 8.270 nan 0.000 0.428 159 S N 1.256 116.879 115.700 -0.128 0.000 2.370 159 S HA -0.074 4.395 4.470 -0.000 0.000 0.226 159 S C 2.068 176.636 174.600 -0.054 0.000 1.033 159 S CA 0.893 59.046 58.200 -0.078 0.000 1.011 159 S CB -0.261 62.895 63.200 -0.073 0.000 0.852 159 S HN 0.287 nan 8.310 nan 0.000 0.457 160 L N 0.721 121.911 121.223 -0.055 0.000 2.275 160 L HA -0.020 4.320 4.340 -0.000 0.000 0.215 160 L C 2.421 179.268 176.870 -0.037 0.000 1.119 160 L CA 0.906 55.723 54.840 -0.039 0.000 0.790 160 L CB -0.490 41.548 42.059 -0.034 0.000 0.919 160 L HN 0.313 nan 8.230 nan 0.000 0.443 161 A N -0.022 122.773 122.820 -0.042 0.000 2.218 161 A HA 0.241 4.561 4.320 -0.000 0.000 0.209 161 A C 1.338 178.906 177.584 -0.027 0.000 1.168 161 A CA 0.473 52.489 52.037 -0.035 0.000 0.804 161 A CB -0.558 18.421 19.000 -0.035 0.000 0.834 161 A HN 0.319 nan 8.150 nan 0.000 0.482 162 G N -0.230 108.554 108.800 -0.027 0.000 2.572 162 G HA2 0.392 4.352 3.960 -0.000 0.000 0.261 162 G HA3 0.392 4.352 3.960 -0.000 0.000 0.261 162 G C -0.097 174.792 174.900 -0.018 0.000 1.197 162 G CA -0.472 44.617 45.100 -0.020 0.000 0.870 162 G HN 0.262 nan 8.290 nan 0.000 0.548 163 K N 1.065 121.457 120.400 -0.014 0.000 2.447 163 K HA 0.013 4.332 4.320 -0.000 0.000 0.281 163 K C 0.780 177.372 176.600 -0.014 0.000 1.031 163 K CA 0.125 56.403 56.287 -0.014 0.000 1.019 163 K CB -0.129 32.365 32.500 -0.011 0.000 0.918 163 K HN 0.538 nan 8.250 nan 0.000 0.476 164 N N 2.188 120.879 118.700 -0.015 0.000 2.754 164 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 164 N C -0.045 175.457 175.510 -0.014 0.000 1.093 164 N CA 1.139 54.180 53.050 -0.015 0.000 0.699 164 N CB -1.601 36.878 38.487 -0.012 0.000 1.016 164 N HN 0.732 nan 8.380 nan 0.000 0.552 165 S N -1.539 114.152 115.700 -0.016 0.000 2.461 165 S HA 0.217 4.687 4.470 -0.000 0.000 0.228 165 S C 1.641 176.235 174.600 -0.010 0.000 1.005 165 S CA 1.412 59.603 58.200 -0.014 0.000 0.942 165 S CB 0.544 63.732 63.200 -0.020 0.000 0.776 165 S HN 1.013 nan 8.310 nan 0.000 0.514 166 G N 0.480 109.271 108.800 -0.016 0.000 2.211 166 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.201 166 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.201 166 G C 0.067 174.947 174.900 -0.032 0.000 0.997 166 G CA -0.068 45.020 45.100 -0.020 0.000 0.652 166 G HN 0.339 nan 8.290 nan 0.000 0.500 167 M N 2.114 121.697 119.600 -0.029 0.000 2.239 167 M HA 0.268 4.748 4.480 -0.000 0.000 0.348 167 M C -1.668 174.610 176.300 -0.037 0.000 1.239 167 M CA -1.502 53.778 55.300 -0.033 0.000 1.114 167 M CB -0.235 32.347 32.600 -0.029 0.000 1.641 167 M HN 0.054 nan 8.290 nan 0.000 0.453 168 P HA 0.004 nan 4.420 nan 0.000 0.267 168 P C -0.152 177.127 177.300 -0.035 0.000 1.200 168 P CA -0.065 63.010 63.100 -0.041 0.000 0.772 168 P CB 0.317 31.991 31.700 -0.043 0.000 0.855 169 S N 1.172 116.851 115.700 -0.034 0.000 2.546 169 S HA 0.298 4.768 4.470 -0.000 0.000 0.290 169 S C 1.609 176.191 174.600 -0.031 0.000 1.290 169 S CA 0.915 59.097 58.200 -0.030 0.000 1.069 169 S CB -1.097 62.087 63.200 -0.028 0.000 0.846 169 S HN 0.891 nan 8.310 nan 0.000 0.495 170 G N 2.887 111.669 108.800 -0.030 0.000 2.196 170 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.268 170 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.268 170 G C 0.353 175.232 174.900 -0.035 0.000 0.975 170 G CA 0.420 45.501 45.100 -0.031 0.000 0.648 170 G HN 1.381 nan 8.290 nan 0.000 0.538 171 A N -0.339 122.460 122.820 -0.035 0.000 2.332 171 A HA 0.895 5.215 4.320 -0.000 0.000 0.258 171 A C 0.602 178.162 177.584 -0.040 0.000 1.087 171 A CA 0.913 52.929 52.037 -0.035 0.000 0.802 171 A CB 0.936 19.918 19.000 -0.031 0.000 1.042 171 A HN 2.086 nan 8.150 nan 0.000 0.489 172 A N -0.013 122.781 122.820 -0.044 0.000 2.386 172 A HA 0.735 5.055 4.320 -0.000 0.000 0.311 172 A C -0.130 177.425 177.584 -0.049 0.000 1.068 172 A CA 0.028 52.029 52.037 -0.059 0.000 0.743 172 A CB 1.273 20.217 19.000 -0.092 0.000 1.258 172 A HN 2.167 nan 8.150 nan 0.000 0.429 173 A N 2.540 125.329 122.820 -0.051 0.000 2.256 173 A HA 0.698 5.018 4.320 -0.000 0.000 0.317 173 A C -0.614 176.940 177.584 -0.051 0.000 1.318 173 A CA -0.218 51.796 52.037 -0.038 0.000 0.894 173 A CB -0.247 18.732 19.000 -0.034 0.000 1.165 173 A HN 0.703 nan 8.150 nan 0.000 0.525 174 I N 2.105 122.656 120.570 -0.032 0.000 2.498 174 I HA 0.561 4.731 4.170 -0.000 0.000 0.290 174 I C 0.346 176.503 176.117 0.067 0.000 1.032 174 I CA -0.569 60.711 61.300 -0.034 0.000 1.073 174 I CB 2.209 40.116 38.000 -0.156 0.000 1.251 174 I HN 0.635 nan 8.210 nan 0.000 0.426 175 A N 6.166 129.023 122.820 0.062 0.000 2.292 175 A HA 0.756 5.075 4.320 -0.000 0.000 0.319 175 A C -0.570 177.118 177.584 0.174 0.000 1.206 175 A CA -0.500 51.604 52.037 0.113 0.000 0.835 175 A CB 1.107 20.149 19.000 0.070 0.000 1.164 175 A HN 0.454 nan 8.150 nan 0.000 0.505 176 V N 3.196 123.262 119.914 0.253 0.000 2.394 176 V HA 0.319 4.439 4.120 -0.000 0.000 0.282 176 V C -0.615 175.601 176.094 0.202 0.000 1.031 176 V CA -0.206 62.266 62.300 0.287 0.000 0.881 176 V CB 1.127 33.187 31.823 0.394 0.000 0.982 176 V HN 0.691 nan 8.190 nan 0.000 0.451 177 L N 8.570 129.886 121.223 0.154 0.000 2.435 177 L HA 0.480 4.820 4.340 -0.000 0.000 0.253 177 L C -2.356 174.589 176.870 0.125 0.000 1.087 177 L CA -1.224 53.696 54.840 0.133 0.000 0.950 177 L CB 1.147 43.237 42.059 0.051 0.000 1.304 177 L HN 0.473 nan 8.230 nan 0.000 0.453 178 P HA 0.339 nan 4.420 nan 0.000 0.278 178 P C 0.578 177.933 177.300 0.091 0.000 1.266 178 P CA -0.443 62.713 63.100 0.094 0.000 0.807 178 P CB 1.566 33.316 31.700 0.082 0.000 1.094 179 V N -1.194 118.748 119.914 0.047 0.000 2.695 179 V HA 0.169 4.289 4.120 -0.000 0.000 0.230 179 V C 0.529 176.589 176.094 -0.057 0.000 1.110 179 V CA 1.236 63.553 62.300 0.030 0.000 1.159 179 V CB -0.810 31.033 31.823 0.034 0.000 0.875 179 V HN 0.556 nan 8.190 nan 0.000 0.502 180 T N 1.620 116.101 114.554 -0.123 0.000 2.916 180 T HA 0.682 5.032 4.350 -0.000 0.000 0.298 180 T C -0.877 173.650 174.700 -0.287 0.000 1.031 180 T CA -0.315 61.577 62.100 -0.347 0.000 0.993 180 T CB 2.117 70.541 68.868 -0.740 0.000 1.045 180 T HN 0.057 nan 8.240 nan 0.000 0.454 181 L N 1.795 122.823 121.223 -0.325 0.000 2.334 181 L HA 0.503 4.843 4.340 -0.000 0.000 0.275 181 L C 0.044 176.771 176.870 -0.238 0.000 1.036 181 L CA -1.023 53.707 54.840 -0.184 0.000 0.807 181 L CB 1.045 43.037 42.059 -0.112 0.000 1.231 181 L HN 0.609 nan 8.230 nan 0.000 0.438 182 D N 2.141 122.529 120.400 -0.020 0.000 2.374 182 D HA 0.194 4.834 4.640 -0.000 0.000 0.240 182 D C -0.404 175.883 176.300 -0.022 0.000 1.229 182 D CA 0.052 54.111 54.000 0.098 0.000 0.895 182 D CB 0.639 41.545 40.800 0.178 0.000 1.046 182 D HN 0.607 nan 8.370 nan 0.000 0.498 183 T N 1.119 115.626 114.554 -0.078 0.000 2.906 183 T HA 0.502 4.852 4.350 -0.000 0.000 0.295 183 T C -2.051 172.600 174.700 -0.081 0.000 1.061 183 T CA -1.631 60.416 62.100 -0.087 0.000 1.000 183 T CB 2.353 71.151 68.868 -0.118 0.000 1.103 183 T HN -0.028 nan 8.240 nan 0.000 0.486 184 P HA -0.052 nan 4.420 nan 0.000 0.218 184 P C 1.499 178.769 177.300 -0.051 0.000 1.149 184 P CA 0.697 63.761 63.100 -0.061 0.000 0.817 184 P CB 0.013 31.685 31.700 -0.047 0.000 0.785 185 M N 0.274 119.840 119.600 -0.057 0.000 2.099 185 M HA -0.084 4.396 4.480 -0.000 0.000 0.262 185 M C 1.710 177.969 176.300 -0.068 0.000 1.067 185 M CA 1.665 56.934 55.300 -0.052 0.000 1.124 185 M CB -1.455 31.114 32.600 -0.051 0.000 1.353 185 M HN -0.212 nan 8.290 nan 0.000 0.410 186 N N -0.192 118.428 118.700 -0.134 0.000 2.104 186 N HA -0.123 4.616 4.740 -0.000 0.000 0.190 186 N C 1.742 177.285 175.510 0.055 0.000 1.024 186 N CA 1.224 54.141 53.050 -0.220 0.000 0.853 186 N CB -0.302 37.815 38.487 -0.618 0.000 1.008 186 N HN 0.376 nan 8.380 nan 0.000 0.424 187 R N 0.746 121.293 120.500 0.077 0.000 2.081 187 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 187 R C 1.948 178.314 176.300 0.109 0.000 1.131 187 R CA 1.142 57.264 56.100 0.037 0.000 0.960 187 R CB -0.136 30.025 30.300 -0.232 0.000 0.856 187 R HN 0.258 nan 8.270 nan 0.000 0.436 188 K N 0.176 120.608 120.400 0.053 0.000 2.155 188 K HA -0.058 4.261 4.320 -0.000 0.000 0.203 188 K C 2.133 178.772 176.600 0.064 0.000 1.052 188 K CA 1.553 57.871 56.287 0.053 0.000 0.948 188 K CB 0.079 32.592 32.500 0.021 0.000 0.728 188 K HN 0.139 nan 8.250 nan 0.000 0.448 189 S N -0.284 115.450 115.700 0.056 0.000 2.528 189 S HA 0.085 4.555 4.470 -0.000 0.000 0.219 189 S C 0.842 175.484 174.600 0.072 0.000 0.985 189 S CA -0.013 58.209 58.200 0.038 0.000 0.914 189 S CB 0.167 63.360 63.200 -0.013 0.000 0.776 189 S HN 0.088 nan 8.310 nan 0.000 0.526 190 M N 1.089 120.793 119.600 0.172 0.000 2.400 190 M HA 0.355 4.835 4.480 -0.000 0.000 0.241 190 M C -2.727 173.790 176.300 0.360 0.000 1.158 190 M CA -1.337 54.116 55.300 0.254 0.000 0.613 190 M CB 1.861 34.666 32.600 0.341 0.000 1.615 190 M HN -0.059 nan 8.290 nan 0.000 0.371 191 P HA -0.043 nan 4.420 nan 0.000 0.225 191 P C 0.822 178.148 177.300 0.043 0.000 1.156 191 P CA 1.130 64.356 63.100 0.211 0.000 0.787 191 P CB 0.359 32.132 31.700 0.121 0.000 0.802 192 E N -0.893 119.293 120.200 -0.025 0.000 2.548 192 E HA 0.351 4.701 4.350 -0.000 0.000 0.206 192 E C 0.193 176.663 176.600 -0.215 0.000 1.005 192 E CA -0.635 55.676 56.400 -0.149 0.000 0.951 192 E CB -0.417 29.232 29.700 -0.084 0.000 1.035 192 E HN 0.008 nan 8.360 nan 0.000 0.470 193 A N 0.320 123.020 122.820 -0.200 0.000 2.287 193 A HA 0.317 4.637 4.320 -0.000 0.000 0.273 193 A C -0.092 177.147 177.584 -0.575 0.000 1.091 193 A CA -0.389 51.532 52.037 -0.193 0.000 0.817 193 A CB 0.348 19.439 19.000 0.152 0.000 1.069 193 A HN 0.112 nan 8.150 nan 0.000 0.492 194 D N 0.601 120.748 120.400 -0.422 0.000 2.422 194 D HA 0.319 4.959 4.640 -0.000 0.000 0.227 194 D C 0.213 176.127 176.300 -0.642 0.000 1.190 194 D CA -0.292 53.413 54.000 -0.492 0.000 0.905 194 D CB -0.381 40.262 40.800 -0.262 0.000 1.034 194 D HN 0.261 nan 8.370 nan 0.000 0.507 195 F N 1.465 120.904 119.950 -0.851 0.000 2.333 195 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 195 F C 2.643 178.154 175.800 -0.480 0.000 1.083 195 F CA 0.730 58.110 58.000 -1.033 0.000 1.395 195 F CB -1.354 37.229 39.000 -0.696 0.000 1.056 195 F HN 0.416 nan 8.300 nan 0.000 0.529 196 S N -0.600 114.994 115.700 -0.176 0.000 2.547 196 S HA -0.098 4.371 4.470 -0.000 0.000 0.235 196 S C 1.574 176.150 174.600 -0.039 0.000 0.980 196 S CA 0.841 58.992 58.200 -0.083 0.000 0.941 196 S CB -0.800 62.345 63.200 -0.092 0.000 0.763 196 S HN 0.359 nan 8.310 nan 0.000 0.532 197 S N -1.335 114.346 115.700 -0.032 0.000 2.578 197 S HA 0.359 4.829 4.470 -0.000 0.000 0.231 197 S C -0.459 174.328 174.600 0.311 0.000 0.994 197 S CA -0.931 57.325 58.200 0.094 0.000 0.956 197 S CB -0.309 62.944 63.200 0.090 0.000 0.870 197 S HN 0.509 nan 8.310 nan 0.000 0.494 198 W N 2.374 123.677 121.300 0.005 0.000 2.469 198 W HA 0.535 5.195 4.660 -0.000 0.000 0.320 198 W C -0.165 176.323 176.519 -0.052 0.000 1.086 198 W CA -1.598 55.737 57.345 -0.018 0.000 1.211 198 W CB 0.462 29.918 29.460 -0.007 0.000 1.298 198 W HN -0.122 nan 8.180 nan 0.000 0.525 199 T N 5.896 120.528 114.554 0.129 0.000 2.779 199 T HA 0.201 4.550 4.350 -0.000 0.000 0.296 199 T C -2.175 172.549 174.700 0.040 0.000 0.938 199 T CA -1.074 61.035 62.100 0.016 0.000 1.119 199 T CB 0.482 69.328 68.868 -0.036 0.000 0.891 199 T HN -0.044 nan 8.240 nan 0.000 0.526 200 P HA 0.152 nan 4.420 nan 0.000 0.268 200 P C 0.966 178.288 177.300 0.036 0.000 1.205 200 P CA -0.269 62.855 63.100 0.041 0.000 0.771 200 P CB 0.687 32.415 31.700 0.046 0.000 0.858 201 L N 1.748 122.969 121.223 -0.003 0.000 2.083 201 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 201 L C 2.004 178.828 176.870 -0.077 0.000 1.083 201 L CA 1.825 56.641 54.840 -0.040 0.000 0.752 201 L CB -0.800 41.230 42.059 -0.048 0.000 0.899 201 L HN 0.323 nan 8.230 nan 0.000 0.433 202 E N -0.075 120.088 120.200 -0.061 0.000 2.118 202 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 202 E C 1.813 178.341 176.600 -0.119 0.000 0.992 202 E CA 1.166 57.505 56.400 -0.102 0.000 0.804 202 E CB -0.569 29.083 29.700 -0.079 0.000 0.741 202 E HN 0.379 nan 8.360 nan 0.000 0.458 203 F N 0.843 120.694 119.950 -0.165 0.000 2.095 203 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 203 F C 1.809 177.434 175.800 -0.292 0.000 1.104 203 F CA 1.361 59.252 58.000 -0.180 0.000 1.232 203 F CB -0.127 38.796 39.000 -0.128 0.000 0.987 203 F HN -0.027 nan 8.300 nan 0.000 0.475 204 L N -0.742 120.334 121.223 -0.245 0.000 2.027 204 L HA -0.212 4.127 4.340 -0.000 0.000 0.206 204 L C 2.404 178.740 176.870 -0.890 0.000 1.074 204 L CA 1.141 55.591 54.840 -0.650 0.000 0.745 204 L CB -0.792 40.958 42.059 -0.514 0.000 0.898 204 L HN 0.020 nan 8.230 nan 0.000 0.433 205 V N 0.154 119.767 119.914 -0.501 0.000 2.282 205 V HA -0.351 3.769 4.120 -0.000 0.000 0.249 205 V C 2.536 178.476 176.094 -0.256 0.000 1.057 205 V CA 2.283 64.385 62.300 -0.330 0.000 1.032 205 V CB -0.664 30.965 31.823 -0.323 0.000 0.645 205 V HN 0.581 nan 8.190 nan 0.000 0.447 206 E N -0.005 119.991 120.200 -0.340 0.000 2.110 206 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 206 E C 2.150 178.567 176.600 -0.304 0.000 0.988 206 E CA 1.967 58.194 56.400 -0.287 0.000 0.804 206 E CB -0.158 29.326 29.700 -0.360 0.000 0.745 206 E HN 0.648 nan 8.360 nan 0.000 0.458 207 T N 0.785 114.976 114.554 -0.605 0.000 2.737 207 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 207 T C 1.512 175.836 174.700 -0.627 0.000 1.038 207 T CA 1.379 63.014 62.100 -0.775 0.000 1.144 207 T CB -0.385 67.847 68.868 -1.060 0.000 0.866 207 T HN 0.143 nan 8.240 nan 0.000 0.434 208 F N 1.440 121.153 119.950 -0.395 0.000 2.095 208 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 208 F C 2.448 178.329 175.800 0.135 0.000 1.104 208 F CA 0.678 58.629 58.000 -0.082 0.000 1.232 208 F CB -1.451 37.647 39.000 0.163 0.000 0.987 208 F HN 0.369 nan 8.300 nan 0.000 0.475 209 H N 0.429 119.704 119.070 0.342 0.000 2.319 209 H HA -0.192 4.364 4.556 -0.000 0.000 0.297 209 H C 1.632 177.098 175.328 0.230 0.000 1.097 209 H CA 2.190 58.436 56.048 0.329 0.000 1.285 209 H CB -0.208 29.696 29.762 0.238 0.000 1.368 209 H HN 0.145 nan 8.280 nan 0.000 0.495 210 D N 0.013 120.506 120.400 0.154 0.000 2.104 210 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 210 D C 2.207 178.659 176.300 0.253 0.000 0.994 210 D CA 0.887 54.967 54.000 0.133 0.000 0.830 210 D CB -0.687 40.180 40.800 0.112 0.000 0.959 210 D HN 0.478 nan 8.370 nan 0.000 0.452 211 W N 1.024 122.386 121.300 0.102 0.000 2.338 211 W HA -0.020 4.640 4.660 -0.000 0.000 0.304 211 W C 2.399 178.938 176.519 0.034 0.000 1.212 211 W CA 0.092 57.488 57.345 0.085 0.000 1.264 211 W CB -1.183 28.362 29.460 0.141 0.000 1.142 211 W HN 0.042 nan 8.180 nan 0.000 0.512 212 I N 0.086 120.800 120.570 0.240 0.000 2.202 212 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 212 I C 2.210 178.330 176.117 0.004 0.000 1.091 212 I CA 1.988 63.341 61.300 0.087 0.000 1.368 212 I CB -0.915 37.121 38.000 0.060 0.000 1.058 212 I HN -0.080 nan 8.210 nan 0.000 0.410 213 T N -1.562 112.976 114.554 -0.027 0.000 3.380 213 T HA 0.296 4.646 4.350 -0.000 0.000 0.250 213 T C 1.412 176.114 174.700 0.003 0.000 1.082 213 T CA 0.306 62.375 62.100 -0.053 0.000 0.968 213 T CB -0.125 68.665 68.868 -0.131 0.000 1.027 213 T HN 0.601 nan 8.240 nan 0.000 0.575 214 G N 1.426 110.249 108.800 0.037 0.000 2.184 214 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.264 214 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.264 214 G C 0.062 175.008 174.900 0.076 0.000 0.975 214 G CA 0.022 45.149 45.100 0.046 0.000 0.642 214 G HN 0.803 nan 8.290 nan 0.000 0.536 215 N N 1.007 119.773 118.700 0.110 0.000 2.442 215 N HA 0.379 5.119 4.740 -0.000 0.000 0.265 215 N C 0.902 176.537 175.510 0.209 0.000 1.138 215 N CA 0.228 53.358 53.050 0.134 0.000 0.956 215 N CB 0.084 38.646 38.487 0.124 0.000 1.067 215 N HN 0.410 nan 8.380 nan 0.000 0.474 216 K N 0.311 120.805 120.400 0.157 0.000 3.035 216 K HA -0.289 4.030 4.320 -0.000 0.000 0.262 216 K C -0.297 176.385 176.600 0.135 0.000 1.024 216 K CA 0.505 56.891 56.287 0.165 0.000 0.748 216 K CB -1.000 31.633 32.500 0.221 0.000 1.247 216 K HN 0.580 nan 8.250 nan 0.000 0.482 217 R N 1.784 122.294 120.500 0.016 0.000 2.296 217 R HA 0.098 4.438 4.340 -0.000 0.000 0.323 217 R C -1.870 174.260 176.300 -0.285 0.000 1.067 217 R CA -1.307 54.637 56.100 -0.260 0.000 0.946 217 R CB 0.478 30.675 30.300 -0.173 0.000 0.991 217 R HN -0.029 nan 8.270 nan 0.000 0.448 218 P HA 0.050 nan 4.420 nan 0.000 0.272 218 P C -0.854 176.298 177.300 -0.247 0.000 1.240 218 P CA -0.359 62.561 63.100 -0.300 0.000 0.791 218 P CB 0.463 31.951 31.700 -0.353 0.000 0.978 219 N N -0.349 118.266 118.700 -0.141 0.000 2.381 219 N HA 0.002 4.742 4.740 -0.000 0.000 0.241 219 N C 0.427 175.868 175.510 -0.115 0.000 1.279 219 N CA 0.104 53.095 53.050 -0.098 0.000 0.896 219 N CB -0.065 38.397 38.487 -0.042 0.000 1.118 219 N HN 0.363 nan 8.380 nan 0.000 0.438 220 S N -0.501 115.147 115.700 -0.087 0.000 2.562 220 S HA 0.366 4.836 4.470 -0.000 0.000 0.281 220 S C 1.220 175.786 174.600 -0.058 0.000 1.333 220 S CA 0.553 58.707 58.200 -0.077 0.000 1.052 220 S CB -0.183 62.982 63.200 -0.058 0.000 0.884 220 S HN 0.783 nan 8.310 nan 0.000 0.506 221 G N 3.114 111.877 108.800 -0.061 0.000 2.175 221 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 221 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 221 G C 0.159 175.030 174.900 -0.047 0.000 0.982 221 G CA 0.179 45.249 45.100 -0.050 0.000 0.641 221 G HN 0.906 nan 8.290 nan 0.000 0.527 222 S N 0.312 115.970 115.700 -0.071 0.000 2.549 222 S HA 0.579 5.049 4.470 -0.000 0.000 0.279 222 S C 0.479 175.023 174.600 -0.093 0.000 1.321 222 S CA -0.084 58.062 58.200 -0.090 0.000 1.054 222 S CB 0.895 64.018 63.200 -0.129 0.000 0.899 222 S HN 0.443 nan 8.310 nan 0.000 0.497 223 L N 4.360 125.507 121.223 -0.126 0.000 2.295 223 L HA 0.475 4.815 4.340 -0.000 0.000 0.281 223 L C -0.677 176.128 176.870 -0.109 0.000 1.018 223 L CA -0.439 54.321 54.840 -0.134 0.000 0.841 223 L CB 0.508 42.449 42.059 -0.197 0.000 1.218 223 L HN 0.427 nan 8.230 nan 0.000 0.424 224 I N 3.294 123.866 120.570 0.003 0.000 2.330 224 I HA 0.245 4.415 4.170 -0.000 0.000 0.286 224 I C 0.206 176.384 176.117 0.102 0.000 1.025 224 I CA -0.341 61.010 61.300 0.085 0.000 1.197 224 I CB 1.291 39.441 38.000 0.251 0.000 1.358 224 I HN 0.688 nan 8.210 nan 0.000 0.467 225 Q N 4.411 124.241 119.800 0.050 0.000 2.313 225 Q HA 0.319 4.659 4.340 -0.000 0.000 0.266 225 Q C -0.567 175.484 176.000 0.085 0.000 0.989 225 Q CA -0.086 55.751 55.803 0.057 0.000 0.890 225 Q CB 1.712 30.467 28.738 0.028 0.000 1.200 225 Q HN 0.404 nan 8.270 nan 0.000 0.396 226 V N 3.984 123.946 119.914 0.081 0.000 2.326 226 V HA 0.328 4.448 4.120 -0.000 0.000 0.281 226 V C -0.517 175.580 176.094 0.006 0.000 1.015 226 V CA -0.620 61.713 62.300 0.055 0.000 0.823 226 V CB 1.395 33.267 31.823 0.082 0.000 1.009 226 V HN 0.484 nan 8.190 nan 0.000 0.436 227 V N 3.756 123.653 119.914 -0.029 0.000 2.531 227 V HA 0.541 4.660 4.120 -0.000 0.000 0.301 227 V C 0.025 176.071 176.094 -0.081 0.000 1.034 227 V CA -0.336 61.947 62.300 -0.028 0.000 0.865 227 V CB 2.376 34.198 31.823 -0.001 0.000 0.995 227 V HN 0.828 nan 8.190 nan 0.000 0.424 228 T N 3.136 117.654 114.554 -0.059 0.000 2.779 228 T HA 0.585 4.935 4.350 -0.000 0.000 0.280 228 T C -0.221 174.464 174.700 -0.026 0.000 0.987 228 T CA -0.407 61.646 62.100 -0.077 0.000 0.966 228 T CB 1.340 70.165 68.868 -0.071 0.000 0.933 228 T HN 0.696 nan 8.240 nan 0.000 0.442 229 T N 2.531 117.061 114.554 -0.041 0.000 2.890 229 T HA 0.392 4.742 4.350 -0.000 0.000 0.295 229 T C -0.363 174.317 174.700 -0.033 0.000 0.993 229 T CA -0.797 61.288 62.100 -0.025 0.000 0.979 229 T CB 0.862 69.719 68.868 -0.018 0.000 0.967 229 T HN 0.697 nan 8.240 nan 0.000 0.441 230 D N 2.142 122.522 120.400 -0.033 0.000 2.723 230 D HA -0.111 4.529 4.640 -0.000 0.000 0.236 230 D C 1.265 177.543 176.300 -0.036 0.000 1.138 230 D CA 1.685 55.663 54.000 -0.036 0.000 0.676 230 D CB -1.181 39.600 40.800 -0.031 0.000 1.069 230 D HN 1.216 nan 8.370 nan 0.000 0.430 231 G N -0.138 108.640 108.800 -0.038 0.000 2.168 231 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.263 231 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.263 231 G C 0.243 175.108 174.900 -0.060 0.000 0.977 231 G CA 0.601 45.677 45.100 -0.039 0.000 0.659 231 G HN 0.555 nan 8.290 nan 0.000 0.533 232 K N 1.354 121.710 120.400 -0.073 0.000 2.339 232 K HA 0.584 4.904 4.320 -0.000 0.000 0.264 232 K C -0.452 176.045 176.600 -0.172 0.000 0.986 232 K CA -0.309 55.920 56.287 -0.096 0.000 0.866 232 K CB 0.935 33.406 32.500 -0.049 0.000 1.103 232 K HN 0.032 nan 8.250 nan 0.000 0.441 233 T N 3.928 118.276 114.554 -0.343 0.000 2.882 233 T HA 0.353 4.703 4.350 -0.000 0.000 0.287 233 T C -0.554 173.924 174.700 -0.369 0.000 0.992 233 T CA -0.532 61.234 62.100 -0.556 0.000 1.076 233 T CB 0.991 69.026 68.868 -1.388 0.000 0.961 233 T HN 0.516 nan 8.240 nan 0.000 0.490 234 E N 1.789 121.866 120.200 -0.205 0.000 2.317 234 E HA 0.454 4.804 4.350 -0.000 0.000 0.270 234 E C -1.020 175.602 176.600 0.037 0.000 0.885 234 E CA -0.850 55.533 56.400 -0.028 0.000 0.760 234 E CB 2.255 31.954 29.700 -0.001 0.000 1.227 234 E HN 0.385 nan 8.360 nan 0.000 0.434 235 L N 1.998 123.297 121.223 0.126 0.000 2.272 235 L HA 0.450 4.790 4.340 -0.000 0.000 0.289 235 L C -0.542 176.399 176.870 0.118 0.000 1.032 235 L CA -0.381 54.559 54.840 0.167 0.000 0.810 235 L CB 1.367 43.589 42.059 0.271 0.000 1.205 235 L HN 0.516 nan 8.230 nan 0.000 0.422 236 T N 3.237 117.842 114.554 0.085 0.000 2.890 236 T HA 0.350 4.700 4.350 -0.000 0.000 0.295 236 T C -2.596 172.101 174.700 -0.006 0.000 0.993 236 T CA -1.441 60.687 62.100 0.047 0.000 0.979 236 T CB 1.996 70.886 68.868 0.038 0.000 0.967 236 T HN 0.219 nan 8.240 nan 0.000 0.441 237 P HA 0.426 nan 4.420 nan 0.000 0.266 237 P C -1.109 175.967 177.300 -0.374 0.000 1.195 237 P CA -0.185 62.783 63.100 -0.219 0.000 0.768 237 P CB 0.483 32.059 31.700 -0.206 0.000 0.838 238 A N 2.767 125.269 122.820 -0.530 0.000 2.435 238 A HA 0.717 5.037 4.320 -0.000 0.000 0.304 238 A C -1.677 175.488 177.584 -0.698 0.000 1.064 238 A CA -0.456 51.294 52.037 -0.479 0.000 0.727 238 A CB 0.946 19.834 19.000 -0.186 0.000 1.284 238 A HN 0.408 nan 8.150 nan 0.000 0.415 239 Y N 0.393 120.721 120.300 0.047 0.000 2.393 239 Y HA 0.544 5.094 4.550 -0.000 0.000 0.341 239 Y C 0.070 176.033 175.900 0.104 0.000 0.988 239 Y CA -0.769 57.375 58.100 0.075 0.000 1.078 239 Y CB 1.334 39.824 38.460 0.050 0.000 1.203 239 Y HN 0.722 nan 8.280 nan 0.000 0.453 240 F N 0.000 120.026 119.950 0.127 0.000 2.286 240 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 240 F CA 0.000 58.053 58.000 0.087 0.000 1.383 240 F CB 0.000 39.041 39.000 0.069 0.000 1.145 240 F HN 0.000 nan 8.300 nan 0.000 0.574