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 3huz_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII ARRK 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 0.000 177.526 177.584 -0.097 0.000 1.274 2 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 2 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 3 V N -0.284 119.549 119.914 -0.135 0.000 4.254 3 V HA -0.237 3.883 4.120 -0.000 0.000 0.486 3 V C -0.098 175.871 176.094 -0.209 0.000 0.683 3 V CA 1.424 63.615 62.300 -0.183 0.000 1.904 3 V CB -2.026 29.710 31.823 -0.145 0.000 2.271 3 V HN 0.683 nan 8.190 nan 0.000 0.503 4 K N 3.174 123.396 120.400 -0.298 0.000 2.339 4 K HA 0.525 4.845 4.320 -0.000 0.000 0.286 4 K C 0.134 176.437 176.600 -0.495 0.000 1.050 4 K CA -0.743 55.327 56.287 -0.363 0.000 0.956 4 K CB 1.065 33.303 32.500 -0.437 0.000 0.990 4 K HN 0.664 nan 8.250 nan 0.000 0.475 5 K N 1.742 121.936 120.400 -0.343 0.000 2.386 5 K HA 0.420 4.740 4.320 -0.000 0.000 0.249 5 K C -0.977 175.396 176.600 -0.378 0.000 1.055 5 K CA 0.012 56.139 56.287 -0.266 0.000 0.930 5 K CB 0.467 32.910 32.500 -0.096 0.000 1.230 5 K HN 0.494 nan 8.250 nan 0.000 0.507 6 F N 0.361 120.308 119.950 -0.005 0.000 2.604 6 F HA 0.271 4.798 4.527 -0.000 0.000 0.316 6 F C -0.255 175.544 175.800 -0.002 0.000 1.136 6 F CA -1.184 56.825 58.000 0.015 0.000 0.989 6 F CB 1.971 40.960 39.000 -0.018 0.000 1.258 6 F HN 0.186 nan 8.300 nan 0.000 0.451 7 K N 3.641 124.240 120.400 0.332 0.000 2.382 7 K HA 0.123 4.443 4.320 -0.000 0.000 0.275 7 K C -1.998 174.647 176.600 0.075 0.000 1.009 7 K CA -1.235 55.176 56.287 0.207 0.000 0.970 7 K CB 0.661 33.318 32.500 0.262 0.000 0.934 7 K HN 0.191 nan 8.250 nan 0.000 0.479 8 P HA -0.108 nan 4.420 nan 0.000 0.278 8 P C -0.226 177.012 177.300 -0.103 0.000 1.366 8 P CA 0.579 63.601 63.100 -0.130 0.000 0.750 8 P CB -0.433 31.203 31.700 -0.107 0.000 1.271 9 Y N -2.532 117.734 120.300 -0.056 0.000 2.736 9 Y HA 0.078 4.628 4.550 -0.000 0.000 0.298 9 Y C 0.647 176.512 175.900 -0.058 0.000 1.156 9 Y CA 0.216 58.284 58.100 -0.053 0.000 1.384 9 Y CB -1.014 37.415 38.460 -0.052 0.000 0.976 9 Y HN -0.067 nan 8.280 nan 0.000 0.556 10 T N -0.675 113.700 114.554 -0.297 0.000 2.957 10 T HA 0.426 4.776 4.350 -0.000 0.000 0.336 10 T C -3.129 171.426 174.700 -0.243 0.000 1.462 10 T CA -1.805 60.161 62.100 -0.223 0.000 1.073 10 T CB 1.591 70.314 68.868 -0.243 0.000 1.319 10 T HN -0.201 nan 8.240 nan 0.000 0.485 11 P HA 0.217 nan 4.420 nan 0.000 0.275 11 P C 0.262 177.469 177.300 -0.154 0.000 1.270 11 P CA 0.914 63.922 63.100 -0.154 0.000 0.791 11 P CB 0.182 31.831 31.700 -0.085 0.000 1.089 12 S N -3.000 112.635 115.700 -0.110 0.000 3.419 12 S HA -0.269 4.201 4.470 -0.000 0.000 0.350 12 S C 0.569 175.103 174.600 -0.109 0.000 1.128 12 S CA 1.436 59.601 58.200 -0.058 0.000 0.999 12 S CB -2.195 60.974 63.200 -0.051 0.000 0.923 12 S HN 0.683 nan 8.310 nan 0.000 0.522 13 R N 0.626 121.009 120.500 -0.195 0.000 2.481 13 R HA 0.319 4.659 4.340 -0.000 0.000 0.396 13 R C 0.885 177.043 176.300 -0.236 0.000 0.950 13 R CA 0.298 56.256 56.100 -0.237 0.000 1.095 13 R CB 0.325 30.340 30.300 -0.474 0.000 1.472 13 R HN 0.677 nan 8.270 nan 0.000 0.628 14 R N -1.997 118.337 120.500 -0.277 0.000 2.612 14 R HA 0.256 4.596 4.340 -0.000 0.000 0.260 14 R C 0.223 176.322 176.300 -0.335 0.000 0.943 14 R CA 0.054 55.935 56.100 -0.364 0.000 1.036 14 R CB 0.027 29.968 30.300 -0.597 0.000 1.520 14 R HN 0.151 nan 8.270 nan 0.000 0.563 15 F N 1.064 121.010 119.950 -0.006 0.000 2.680 15 F HA 0.392 4.919 4.527 -0.000 0.000 0.290 15 F C 1.236 177.032 175.800 -0.007 0.000 1.114 15 F CA -0.898 57.093 58.000 -0.014 0.000 1.333 15 F CB 0.632 39.616 39.000 -0.027 0.000 1.091 15 F HN -0.102 nan 8.300 nan 0.000 0.606 16 M N 2.493 122.197 119.600 0.173 0.000 2.248 16 M HA 0.173 4.653 4.480 -0.000 0.000 0.345 16 M C -0.490 175.896 176.300 0.144 0.000 1.243 16 M CA 0.815 56.204 55.300 0.149 0.000 1.090 16 M CB 0.395 33.084 32.600 0.150 0.000 1.683 16 M HN 0.152 nan 8.290 nan 0.000 0.450 17 T N 3.139 117.725 114.554 0.053 0.000 3.041 17 T HA 0.625 4.975 4.350 -0.000 0.000 0.321 17 T C -0.621 174.007 174.700 -0.120 0.000 1.184 17 T CA -0.954 61.078 62.100 -0.113 0.000 1.050 17 T CB 1.228 70.013 68.868 -0.138 0.000 1.159 17 T HN 0.731 nan 8.240 nan 0.000 0.469 18 V N 0.002 119.774 119.914 -0.237 0.000 2.919 18 V HA 0.998 5.118 4.120 -0.000 0.000 0.316 18 V C 0.721 176.563 176.094 -0.421 0.000 1.077 18 V CA -1.195 60.959 62.300 -0.243 0.000 0.977 18 V CB 0.948 32.680 31.823 -0.152 0.000 1.039 18 V HN 1.508 nan 8.190 nan 0.000 0.441 19 A N 1.258 123.739 122.820 -0.566 0.000 2.587 19 A HA 0.084 4.404 4.320 -0.000 0.000 0.233 19 A C 0.699 177.874 177.584 -0.681 0.000 1.049 19 A CA 0.569 52.237 52.037 -0.614 0.000 0.754 19 A CB -0.211 18.402 19.000 -0.645 0.000 0.977 19 A HN 1.049 nan 8.150 nan 0.000 0.509 20 D N 2.388 122.585 120.400 -0.339 0.000 2.885 20 D HA 0.062 4.702 4.640 -0.000 0.000 0.234 20 D C 0.836 177.091 176.300 -0.075 0.000 1.129 20 D CA -0.014 53.871 54.000 -0.192 0.000 0.991 20 D CB -0.931 39.806 40.800 -0.106 0.000 1.137 20 D HN 0.558 nan 8.370 nan 0.000 0.459 21 F N 0.603 120.517 119.950 -0.061 0.000 2.213 21 F HA -0.414 4.113 4.527 -0.000 0.000 0.299 21 F C 2.723 178.494 175.800 -0.048 0.000 1.036 21 F CA 1.011 58.965 58.000 -0.076 0.000 1.335 21 F CB -0.329 38.606 39.000 -0.109 0.000 1.082 21 F HN 0.299 nan 8.300 nan 0.000 0.518 22 S N 0.190 115.975 115.700 0.141 0.000 2.409 22 S HA -0.311 4.159 4.470 -0.000 0.000 0.237 22 S C 1.712 176.354 174.600 0.069 0.000 1.060 22 S CA 1.663 59.911 58.200 0.080 0.000 1.052 22 S CB -0.499 62.726 63.200 0.042 0.000 0.871 22 S HN 0.464 nan 8.310 nan 0.000 0.465 23 E N 2.002 122.249 120.200 0.078 0.000 2.070 23 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 23 E C 1.945 178.585 176.600 0.067 0.000 1.004 23 E CA 1.462 57.902 56.400 0.066 0.000 0.805 23 E CB -0.880 28.864 29.700 0.074 0.000 0.744 23 E HN 0.912 nan 8.360 nan 0.000 0.451 24 I N -1.409 119.213 120.570 0.086 0.000 6.378 24 I HA 0.096 4.266 4.170 -0.000 0.000 0.156 24 I C 0.979 177.115 176.117 0.032 0.000 1.051 24 I CA -0.004 61.332 61.300 0.061 0.000 1.450 24 I CB -0.523 37.511 38.000 0.056 0.000 1.398 24 I HN 0.071 nan 8.210 nan 0.000 0.602 25 T N -0.284 114.271 114.554 0.003 0.000 3.238 25 T HA -0.203 4.147 4.350 -0.000 0.000 0.760 25 T C -0.052 174.652 174.700 0.006 0.000 1.019 25 T CA 0.902 62.998 62.100 -0.007 0.000 4.006 25 T CB -1.342 67.529 68.868 0.005 0.000 2.328 25 T HN 1.369 nan 8.240 nan 0.000 0.390 26 K N 1.348 121.751 120.400 0.006 0.000 3.356 26 K HA -0.145 4.175 4.320 -0.000 0.000 0.270 26 K C -0.246 176.359 176.600 0.008 0.000 0.901 26 K CA 1.855 58.146 56.287 0.008 0.000 0.688 26 K CB -2.563 29.942 32.500 0.009 0.000 1.460 26 K HN 1.941 nan 8.250 nan 0.000 0.458 27 T N -0.978 113.581 114.554 0.007 0.000 3.088 27 T HA 0.099 4.449 4.350 -0.000 0.000 0.416 27 T C -0.231 174.476 174.700 0.012 0.000 1.140 27 T CA 0.228 62.335 62.100 0.012 0.000 1.011 27 T CB 0.066 68.942 68.868 0.014 0.000 1.475 27 T HN 0.457 nan 8.240 nan 0.000 0.423 28 E N 2.607 122.814 120.200 0.012 0.000 2.367 28 E HA 0.272 4.622 4.350 -0.000 0.000 0.204 28 E C -1.990 174.628 176.600 0.029 0.000 0.840 28 E CA 0.122 56.528 56.400 0.010 0.000 1.051 28 E CB 0.024 29.720 29.700 -0.006 0.000 1.051 28 E HN 0.590 nan 8.360 nan 0.000 0.509 29 P HA 0.161 nan 4.420 nan 0.000 0.287 29 P C -0.479 176.849 177.300 0.048 0.000 1.294 29 P CA 0.025 63.145 63.100 0.033 0.000 0.776 29 P CB 1.066 32.782 31.700 0.027 0.000 0.889 30 E N 2.272 122.503 120.200 0.052 0.000 2.384 30 E HA 0.040 4.390 4.350 -0.000 0.000 0.266 30 E C 0.193 176.849 176.600 0.094 0.000 1.012 30 E CA -0.399 56.051 56.400 0.084 0.000 0.901 30 E CB 0.608 30.329 29.700 0.035 0.000 0.967 30 E HN 0.254 nan 8.360 nan 0.000 0.435 31 K N 2.068 122.559 120.400 0.152 0.000 2.166 31 K HA -0.102 4.218 4.320 -0.000 0.000 0.258 31 K C 1.205 177.861 176.600 0.093 0.000 1.207 31 K CA 0.351 56.705 56.287 0.111 0.000 1.227 31 K CB -0.640 31.926 32.500 0.109 0.000 0.872 31 K HN 0.493 nan 8.250 nan 0.000 0.426 32 S N 3.801 119.536 115.700 0.059 0.000 2.378 32 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 32 S C 0.705 175.332 174.600 0.046 0.000 1.052 32 S CA 1.119 59.344 58.200 0.042 0.000 1.084 32 S CB -0.296 62.923 63.200 0.031 0.000 0.950 32 S HN 0.581 nan 8.310 nan 0.000 0.440 33 L N 2.720 123.973 121.223 0.050 0.000 6.594 33 L HA -0.045 4.295 4.340 -0.000 0.000 0.339 33 L C 0.636 177.537 176.870 0.053 0.000 1.672 33 L CA 0.996 55.865 54.840 0.049 0.000 0.871 33 L CB -2.093 40.000 42.059 0.057 0.000 1.493 33 L HN 0.363 nan 8.230 nan 0.000 0.293 34 V N 2.326 122.263 119.914 0.039 0.000 5.855 34 V HA -0.350 3.770 4.120 -0.000 0.000 0.212 34 V C 1.010 177.132 176.094 0.045 0.000 0.721 34 V CA 1.514 63.834 62.300 0.032 0.000 0.746 34 V CB -0.490 31.346 31.823 0.021 0.000 0.812 34 V HN 0.920 nan 8.190 nan 0.000 0.409 35 K N 3.954 124.378 120.400 0.040 0.000 2.614 35 K HA 0.274 4.594 4.320 -0.000 0.000 0.183 35 K C -2.596 173.971 176.600 -0.054 0.000 1.792 35 K CA 0.720 57.018 56.287 0.018 0.000 1.211 35 K CB 0.828 33.422 32.500 0.155 0.000 1.735 35 K HN 0.623 nan 8.250 nan 0.000 0.587 36 P HA 0.414 nan 4.420 nan 0.000 0.301 36 P C -0.507 176.813 177.300 0.034 0.000 1.399 36 P CA -0.376 62.716 63.100 -0.014 0.000 0.950 36 P CB 1.080 32.761 31.700 -0.031 0.000 0.972 37 L N 3.611 124.886 121.223 0.086 0.000 2.289 37 L HA 0.416 4.756 4.340 -0.000 0.000 0.285 37 L C 1.258 178.148 176.870 0.034 0.000 1.049 37 L CA -0.976 53.889 54.840 0.041 0.000 0.804 37 L CB 1.063 43.127 42.059 0.007 0.000 1.195 37 L HN 0.371 nan 8.230 nan 0.000 0.428 38 K N 3.961 124.366 120.400 0.008 0.000 2.600 38 K HA -0.071 4.249 4.320 -0.000 0.000 0.280 38 K C -0.637 175.960 176.600 -0.004 0.000 0.971 38 K CA 0.524 56.811 56.287 0.000 0.000 1.053 38 K CB 0.622 33.116 32.500 -0.010 0.000 0.856 38 K HN 0.629 nan 8.250 nan 0.000 0.495 39 K N 2.174 122.576 120.400 0.003 0.000 2.318 39 K HA 0.255 4.575 4.320 -0.000 0.000 0.249 39 K C -1.284 175.309 176.600 -0.012 0.000 0.942 39 K CA -0.711 55.574 56.287 -0.005 0.000 0.808 39 K CB 1.721 34.248 32.500 0.045 0.000 1.189 39 K HN 0.646 nan 8.250 nan 0.000 0.428 40 T N 1.841 116.382 114.554 -0.022 0.000 2.799 40 T HA 0.302 4.652 4.350 -0.000 0.000 0.286 40 T C 0.633 175.333 174.700 0.000 0.000 0.973 40 T CA -0.765 61.327 62.100 -0.014 0.000 1.035 40 T CB 1.586 70.442 68.868 -0.021 0.000 0.932 40 T HN 0.766 nan 8.240 nan 0.000 0.469 41 G N 1.547 110.352 108.800 0.008 0.000 3.197 41 G HA2 0.512 4.472 3.960 -0.000 0.000 0.167 41 G HA3 0.512 4.472 3.960 -0.000 0.000 0.167 41 G C 0.686 175.600 174.900 0.023 0.000 1.914 41 G CA -0.028 45.085 45.100 0.021 0.000 0.956 41 G HN 1.365 nan 8.290 nan 0.000 0.480 42 G N -0.872 107.945 108.800 0.029 0.000 3.255 42 G HA2 0.045 4.005 3.960 -0.000 0.000 0.673 42 G HA3 0.045 4.005 3.960 -0.000 0.000 0.673 42 G C 0.334 175.254 174.900 0.033 0.000 0.995 42 G CA 0.411 45.528 45.100 0.028 0.000 0.988 42 G HN 1.136 nan 8.290 nan 0.000 0.540 43 R N 1.143 121.666 120.500 0.038 0.000 2.555 43 R HA 0.314 4.654 4.340 -0.000 0.000 0.272 43 R C 0.686 177.003 176.300 0.029 0.000 1.089 43 R CA -0.139 55.986 56.100 0.042 0.000 1.126 43 R CB -0.337 29.997 30.300 0.057 0.000 1.250 43 R HN 0.923 nan 8.270 nan 0.000 0.551 44 N N -1.122 117.590 118.700 0.020 0.000 3.185 44 N HA 0.042 4.782 4.740 -0.000 0.000 0.238 44 N C -1.214 174.300 175.510 0.007 0.000 1.451 44 N CA -0.756 52.302 53.050 0.012 0.000 0.888 44 N CB 0.247 38.741 38.487 0.011 0.000 1.413 44 N HN 0.074 nan 8.380 nan 0.000 0.511 45 N N 0.018 118.719 118.700 0.002 0.000 2.318 45 N HA 0.061 4.801 4.740 -0.000 0.000 0.283 45 N C -0.419 175.091 175.510 -0.001 0.000 1.306 45 N CA 0.072 53.121 53.050 -0.002 0.000 0.941 45 N CB -0.484 38.000 38.487 -0.006 0.000 1.059 45 N HN 0.568 nan 8.380 nan 0.000 0.496 46 Q N -0.323 119.475 119.800 -0.003 0.000 2.580 46 Q HA 0.359 4.699 4.340 -0.000 0.000 0.232 46 Q C 0.748 176.748 176.000 0.001 0.000 1.326 46 Q CA 0.770 56.572 55.803 -0.002 0.000 0.887 46 Q CB -0.520 28.215 28.738 -0.004 0.000 1.617 46 Q HN 0.859 nan 8.270 nan 0.000 0.554 47 G N 0.711 109.513 108.800 0.003 0.000 4.013 47 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.255 47 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.255 47 G C -0.435 174.469 174.900 0.006 0.000 1.765 47 G CA -0.819 44.284 45.100 0.004 0.000 1.396 47 G HN 0.414 nan 8.290 nan 0.000 0.605 48 R N 1.451 121.955 120.500 0.006 0.000 2.623 48 R HA 0.380 4.720 4.340 -0.000 0.000 0.271 48 R C 0.678 176.982 176.300 0.008 0.000 1.043 48 R CA -0.194 55.911 56.100 0.009 0.000 1.083 48 R CB 0.181 30.488 30.300 0.012 0.000 0.974 48 R HN 0.784 nan 8.270 nan 0.000 0.436 49 I N 1.743 122.317 120.570 0.007 0.000 2.496 49 I HA -0.014 4.156 4.170 -0.000 0.000 0.285 49 I C 0.556 176.680 176.117 0.011 0.000 1.080 49 I CA 0.331 61.633 61.300 0.003 0.000 1.404 49 I CB 0.907 38.898 38.000 -0.015 0.000 1.403 49 I HN 0.767 nan 8.210 nan 0.000 0.539 50 T N 3.406 117.968 114.554 0.012 0.000 3.337 50 T HA 0.379 4.729 4.350 -0.000 0.000 0.299 50 T C -0.327 174.386 174.700 0.021 0.000 0.998 50 T CA -0.311 61.797 62.100 0.015 0.000 0.948 50 T CB -0.311 68.554 68.868 -0.005 0.000 1.170 50 T HN 0.336 nan 8.240 nan 0.000 0.508 51 V N 1.568 121.502 119.914 0.033 0.000 2.925 51 V HA 0.349 4.469 4.120 -0.000 0.000 0.252 51 V C -0.288 175.823 176.094 0.029 0.000 0.913 51 V CA -1.289 61.048 62.300 0.061 0.000 0.933 51 V CB 0.624 32.486 31.823 0.065 0.000 1.039 51 V HN 0.399 nan 8.190 nan 0.000 0.507 52 R N 2.858 123.329 120.500 -0.049 0.000 2.697 52 R HA 0.325 4.665 4.340 -0.000 0.000 0.265 52 R C 0.332 176.507 176.300 -0.207 0.000 1.009 52 R CA 0.131 55.994 56.100 -0.394 0.000 1.099 52 R CB -0.145 29.587 30.300 -0.946 0.000 0.965 52 R HN 0.584 nan 8.270 nan 0.000 0.428 53 F N -2.512 117.503 119.950 0.109 0.000 2.926 53 F HA -0.265 4.262 4.527 -0.000 0.000 0.288 53 F C 0.289 176.148 175.800 0.100 0.000 0.756 53 F CA 0.455 58.519 58.000 0.107 0.000 1.292 53 F CB -1.421 37.671 39.000 0.153 0.000 1.482 53 F HN 0.469 nan 8.300 nan 0.000 0.400 54 R N 0.745 121.368 120.500 0.204 0.000 2.608 54 R HA 0.854 5.194 4.340 -0.000 0.000 0.255 54 R C 0.835 177.216 176.300 0.134 0.000 1.086 54 R CA 0.014 56.209 56.100 0.159 0.000 1.125 54 R CB 0.999 31.370 30.300 0.118 0.000 1.193 54 R HN 0.581 nan 8.270 nan 0.000 0.553 55 G N -1.576 107.295 108.800 0.118 0.000 2.459 55 G HA2 0.314 4.274 3.960 -0.000 0.000 0.685 55 G HA3 0.314 4.274 3.960 -0.000 0.000 0.685 55 G C 0.180 175.149 174.900 0.115 0.000 1.303 55 G CA -0.036 45.127 45.100 0.104 0.000 0.907 55 G HN 0.958 nan 8.290 nan 0.000 0.632 56 G N -0.213 108.651 108.800 0.107 0.000 3.692 56 G HA2 0.481 4.441 3.960 -0.000 0.000 0.265 56 G HA3 0.481 4.441 3.960 -0.000 0.000 0.265 56 G C 1.949 176.932 174.900 0.138 0.000 1.733 56 G CA 1.767 46.942 45.100 0.125 0.000 1.144 56 G HN 3.175 nan 8.290 nan 0.000 0.602 57 G N 0.723 109.629 108.800 0.177 0.000 3.483 57 G HA2 0.183 4.143 3.960 -0.000 0.000 0.365 57 G HA3 0.183 4.143 3.960 -0.000 0.000 0.365 57 G C 0.094 175.113 174.900 0.198 0.000 0.525 57 G CA 1.445 46.667 45.100 0.203 0.000 1.255 57 G HN 2.278 nan 8.290 nan 0.000 0.566 58 H N 1.819 120.973 119.070 0.140 0.000 3.016 58 H HA 0.336 4.892 4.556 -0.000 0.000 0.345 58 H C 1.141 176.503 175.328 0.055 0.000 1.066 58 H CA 0.727 56.817 56.048 0.069 0.000 1.390 58 H CB 0.608 30.394 29.762 0.040 0.000 1.344 58 H HN 0.772 nan 8.280 nan 0.000 0.605 59 K N 2.241 122.299 120.400 -0.570 0.000 2.457 59 K HA 0.071 4.391 4.320 -0.000 0.000 0.269 59 K C -0.368 176.015 176.600 -0.362 0.000 0.969 59 K CA 0.353 56.398 56.287 -0.403 0.000 0.921 59 K CB 0.347 32.616 32.500 -0.385 0.000 0.940 59 K HN 0.802 nan 8.250 nan 0.000 0.517 60 R N 3.040 123.443 120.500 -0.161 0.000 2.647 60 R HA 0.191 4.531 4.340 -0.000 0.000 0.260 60 R C -1.545 174.733 176.300 -0.037 0.000 1.154 60 R CA -0.681 55.370 56.100 -0.081 0.000 1.029 60 R CB 0.426 30.714 30.300 -0.021 0.000 1.262 60 R HN 0.430 nan 8.270 nan 0.000 0.437 61 L N 3.449 124.649 121.223 -0.037 0.000 2.439 61 L HA 0.420 4.760 4.340 -0.000 0.000 0.259 61 L C -0.453 176.416 176.870 -0.001 0.000 1.129 61 L CA -0.227 54.605 54.840 -0.013 0.000 0.803 61 L CB 0.886 42.926 42.059 -0.032 0.000 1.161 61 L HN 0.679 nan 8.230 nan 0.000 0.462 62 Y N 1.528 121.770 120.300 -0.097 0.000 2.364 62 Y HA 0.489 5.039 4.550 -0.000 0.000 0.340 62 Y C -0.498 175.299 175.900 -0.172 0.000 0.975 62 Y CA -1.007 57.020 58.100 -0.121 0.000 1.089 62 Y CB 1.119 39.522 38.460 -0.094 0.000 1.192 62 Y HN 0.509 nan 8.280 nan 0.000 0.454 63 R N 6.540 126.452 120.500 -0.980 0.000 2.255 63 R HA 0.407 4.747 4.340 -0.000 0.000 0.326 63 R C -0.791 174.912 176.300 -0.994 0.000 0.986 63 R CA -0.684 54.911 56.100 -0.842 0.000 0.847 63 R CB 1.350 31.127 30.300 -0.871 0.000 1.111 63 R HN 0.838 nan 8.270 nan 0.000 0.452 64 I N 6.136 126.442 120.570 -0.441 0.000 2.311 64 I HA 0.105 4.275 4.170 -0.000 0.000 0.297 64 I C 0.044 175.971 176.117 -0.316 0.000 1.131 64 I CA -0.594 60.621 61.300 -0.142 0.000 1.289 64 I CB -0.015 38.016 38.000 0.051 0.000 1.446 64 I HN 0.562 nan 8.210 nan 0.000 0.524 65 I N 5.051 125.355 120.570 -0.443 0.000 2.970 65 I HA 0.411 4.581 4.170 -0.000 0.000 0.310 65 I C -0.508 175.345 176.117 -0.439 0.000 1.010 65 I CA -0.426 60.619 61.300 -0.425 0.000 1.228 65 I CB 1.049 38.708 38.000 -0.568 0.000 1.433 65 I HN 0.492 nan 8.210 nan 0.000 0.573 66 D N 2.750 122.979 120.400 -0.286 0.000 2.396 66 D HA 0.311 4.951 4.640 -0.000 0.000 0.225 66 D C -0.047 176.165 176.300 -0.147 0.000 1.121 66 D CA -0.059 53.820 54.000 -0.203 0.000 0.853 66 D CB -0.113 40.633 40.800 -0.091 0.000 1.043 66 D HN 0.449 nan 8.370 nan 0.000 0.500 67 F N 2.719 122.617 119.950 -0.088 0.000 2.695 67 F HA 0.138 4.665 4.527 -0.000 0.000 0.303 67 F C 0.604 176.321 175.800 -0.138 0.000 1.091 67 F CA -0.462 57.495 58.000 -0.071 0.000 1.300 67 F CB 0.420 39.403 39.000 -0.028 0.000 1.071 67 F HN 0.199 nan 8.300 nan 0.000 0.578 68 K N -0.075 120.241 120.400 -0.139 0.000 2.613 68 K HA 0.394 4.714 4.320 -0.000 0.000 0.248 68 K C -0.141 176.095 176.600 -0.606 0.000 0.959 68 K CA -0.709 55.243 56.287 -0.558 0.000 0.855 68 K CB 1.765 33.576 32.500 -1.148 0.000 1.143 68 K HN -0.083 nan 8.250 nan 0.000 0.437 69 R N 1.810 122.064 120.500 -0.409 0.000 2.362 69 R HA 0.071 4.411 4.340 -0.000 0.000 0.227 69 R C 0.318 176.413 176.300 -0.342 0.000 0.905 69 R CA 0.044 55.968 56.100 -0.293 0.000 1.067 69 R CB 0.178 30.430 30.300 -0.080 0.000 1.078 69 R HN 0.893 nan 8.270 nan 0.000 0.516 70 W N 0.574 121.649 121.300 -0.375 0.000 2.699 70 W HA 0.048 4.708 4.660 -0.000 0.000 0.249 70 W C 0.602 177.004 176.519 -0.196 0.000 1.280 70 W CA -0.075 56.996 57.345 -0.455 0.000 1.345 70 W CB -0.238 28.894 29.460 -0.547 0.000 1.128 70 W HN -0.112 nan 8.180 nan 0.000 0.642 71 D N 1.829 121.957 120.400 -0.454 0.000 2.137 71 D HA -0.200 4.440 4.640 -0.000 0.000 0.189 71 D C 0.602 176.858 176.300 -0.073 0.000 0.998 71 D CA 1.767 55.636 54.000 -0.219 0.000 0.839 71 D CB -0.487 40.120 40.800 -0.320 0.000 0.962 71 D HN 0.286 nan 8.370 nan 0.000 0.446 72 K N 1.538 121.857 120.400 -0.135 0.000 2.229 72 K HA 0.294 4.614 4.320 -0.000 0.000 0.247 72 K C -0.402 176.219 176.600 0.035 0.000 1.117 72 K CA -0.275 55.960 56.287 -0.087 0.000 1.036 72 K CB 1.512 33.840 32.500 -0.286 0.000 1.654 72 K HN -0.083 nan 8.250 nan 0.000 0.405 73 V N 0.646 120.596 119.914 0.059 0.000 3.096 73 V HA 0.040 4.160 4.120 -0.000 0.000 0.306 73 V C 1.807 177.959 176.094 0.097 0.000 1.088 73 V CA 0.795 63.151 62.300 0.093 0.000 1.129 73 V CB 0.718 32.607 31.823 0.110 0.000 1.014 73 V HN 1.033 nan 8.190 nan 0.000 0.486 74 G N 2.753 111.616 108.800 0.105 0.000 2.719 74 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.243 74 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.243 74 G C 0.375 175.334 174.900 0.097 0.000 1.031 74 G CA 0.862 46.016 45.100 0.090 0.000 0.685 74 G HN 0.695 nan 8.290 nan 0.000 0.561 75 I N 4.445 125.090 120.570 0.125 0.000 2.581 75 I HA 0.141 4.311 4.170 -0.000 0.000 0.285 75 I C -0.950 175.285 176.117 0.196 0.000 1.129 75 I CA -1.409 59.991 61.300 0.167 0.000 1.397 75 I CB 0.503 38.632 38.000 0.215 0.000 1.399 75 I HN 0.126 nan 8.210 nan 0.000 0.537 76 P HA 0.316 nan 4.420 nan 0.000 0.275 76 P C -0.911 176.329 177.300 -0.100 0.000 1.266 76 P CA -0.346 62.757 63.100 0.005 0.000 0.793 76 P CB 1.218 32.921 31.700 0.005 0.000 1.074 77 A N -0.110 122.568 122.820 -0.236 0.000 2.594 77 A HA 0.536 4.856 4.320 -0.000 0.000 0.295 77 A C -1.007 176.454 177.584 -0.205 0.000 1.071 77 A CA -0.754 51.055 52.037 -0.381 0.000 0.685 77 A CB 1.375 19.778 19.000 -0.996 0.000 1.285 77 A HN 0.488 nan 8.150 nan 0.000 0.405 78 K N 1.661 121.984 120.400 -0.129 0.000 2.263 78 K HA 0.517 4.837 4.320 -0.000 0.000 0.272 78 K C -0.940 175.624 176.600 -0.059 0.000 1.033 78 K CA -0.458 55.796 56.287 -0.054 0.000 0.884 78 K CB 1.011 33.516 32.500 0.009 0.000 1.107 78 K HN 0.461 nan 8.250 nan 0.000 0.460 79 V N 5.538 125.413 119.914 -0.066 0.000 2.359 79 V HA -0.030 4.090 4.120 -0.000 0.000 0.248 79 V C 1.434 177.510 176.094 -0.030 0.000 1.091 79 V CA 0.321 62.580 62.300 -0.069 0.000 1.103 79 V CB -0.423 31.369 31.823 -0.053 0.000 1.176 79 V HN 0.985 nan 8.190 nan 0.000 0.488 80 A N 4.318 127.126 122.820 -0.020 0.000 1.841 80 A HA 0.271 4.591 4.320 -0.000 0.000 0.216 80 A C 1.295 178.878 177.584 -0.002 0.000 1.199 80 A CA 1.962 54.031 52.037 0.053 0.000 0.621 80 A CB -0.110 18.945 19.000 0.091 0.000 0.835 80 A HN 1.161 nan 8.150 nan 0.000 0.445 81 A N -2.605 120.184 122.820 -0.053 0.000 2.791 81 A HA 0.705 5.025 4.320 -0.000 0.000 0.309 81 A C -1.413 176.145 177.584 -0.042 0.000 1.200 81 A CA -0.308 51.709 52.037 -0.034 0.000 0.635 81 A CB 0.288 19.276 19.000 -0.020 0.000 1.393 81 A HN 0.445 nan 8.150 nan 0.000 0.557 82 I N 1.123 121.687 120.570 -0.010 0.000 2.560 82 I HA 0.259 4.429 4.170 -0.000 0.000 0.278 82 I C -0.323 175.823 176.117 0.049 0.000 1.089 82 I CA -0.085 61.226 61.300 0.019 0.000 1.086 82 I CB 1.518 39.537 38.000 0.032 0.000 1.202 82 I HN 0.719 nan 8.210 nan 0.000 0.471 83 E N 3.385 123.627 120.200 0.070 0.000 2.855 83 E HA 0.267 4.617 4.350 -0.000 0.000 0.259 83 E C -1.228 175.477 176.600 0.175 0.000 1.390 83 E CA -0.389 56.078 56.400 0.112 0.000 1.069 83 E CB 0.938 30.726 29.700 0.145 0.000 1.172 83 E HN 0.427 nan 8.360 nan 0.000 0.668 84 Y N 0.681 120.979 120.300 -0.003 0.000 2.376 84 Y HA 0.281 4.831 4.550 -0.000 0.000 0.340 84 Y C -1.412 174.477 175.900 -0.019 0.000 0.965 84 Y CA -1.211 56.879 58.100 -0.017 0.000 1.078 84 Y CB 1.441 39.841 38.460 -0.100 0.000 1.193 84 Y HN 0.291 nan 8.280 nan 0.000 0.452 85 D N 7.901 128.102 120.400 -0.331 0.000 2.303 85 D HA 0.315 4.955 4.640 -0.000 0.000 0.236 85 D C -2.177 173.713 176.300 -0.682 0.000 1.068 85 D CA -2.334 51.400 54.000 -0.444 0.000 0.830 85 D CB 2.505 43.143 40.800 -0.269 0.000 1.109 85 D HN 0.439 nan 8.370 nan 0.000 0.496 86 P HA 0.066 nan 4.420 nan 0.000 0.249 86 P C 0.050 177.247 177.300 -0.172 0.000 1.241 86 P CA 0.173 63.018 63.100 -0.425 0.000 0.781 86 P CB 0.482 32.037 31.700 -0.242 0.000 1.088 87 N N 0.590 119.181 118.700 -0.182 0.000 2.204 87 N HA 0.096 4.836 4.740 -0.000 0.000 0.219 87 N C 0.394 175.884 175.510 -0.034 0.000 1.151 87 N CA 0.051 53.057 53.050 -0.073 0.000 0.867 87 N CB 1.072 39.507 38.487 -0.088 0.000 1.043 87 N HN 0.419 nan 8.380 nan 0.000 0.516 88 R N -1.734 118.738 120.500 -0.047 0.000 2.709 88 R HA 0.244 4.584 4.340 -0.000 0.000 0.270 88 R C 0.612 176.891 176.300 -0.034 0.000 1.038 88 R CA -0.560 55.529 56.100 -0.017 0.000 0.872 88 R CB 0.219 30.520 30.300 0.003 0.000 1.259 88 R HN -0.122 nan 8.270 nan 0.000 0.473 89 S N 0.533 116.156 115.700 -0.127 0.000 2.383 89 S HA -0.026 4.444 4.470 -0.000 0.000 0.227 89 S C 1.203 175.715 174.600 -0.147 0.000 1.026 89 S CA 0.607 58.581 58.200 -0.376 0.000 0.981 89 S CB -0.273 62.474 63.200 -0.754 0.000 0.818 89 S HN 0.766 nan 8.310 nan 0.000 0.472 90 A N 2.241 125.029 122.820 -0.052 0.000 2.310 90 A HA 0.618 4.938 4.320 -0.000 0.000 0.260 90 A C 0.349 177.981 177.584 0.080 0.000 1.112 90 A CA -0.576 51.476 52.037 0.026 0.000 0.804 90 A CB 0.288 19.316 19.000 0.048 0.000 1.081 90 A HN 0.358 nan 8.150 nan 0.000 0.499 91 R N 0.275 120.834 120.500 0.098 0.000 2.474 91 R HA 0.398 4.738 4.340 -0.000 0.000 0.295 91 R C -0.139 176.222 176.300 0.102 0.000 0.980 91 R CA -0.783 55.392 56.100 0.125 0.000 0.934 91 R CB 1.033 31.408 30.300 0.125 0.000 1.101 91 R HN 0.720 nan 8.270 nan 0.000 0.469 92 I N -0.955 119.681 120.570 0.110 0.000 2.488 92 I HA 0.662 4.832 4.170 -0.000 0.000 0.299 92 I C -0.412 175.777 176.117 0.120 0.000 0.984 92 I CA -1.214 60.167 61.300 0.135 0.000 1.250 92 I CB 1.265 39.373 38.000 0.180 0.000 1.389 92 I HN 0.497 nan 8.210 nan 0.000 0.488 93 A N 7.306 130.175 122.820 0.081 0.000 2.303 93 A HA 0.577 4.897 4.320 -0.000 0.000 0.320 93 A C -0.549 176.933 177.584 -0.170 0.000 1.192 93 A CA -0.697 51.326 52.037 -0.023 0.000 0.821 93 A CB 0.940 19.934 19.000 -0.011 0.000 1.188 93 A HN 0.875 nan 8.150 nan 0.000 0.492 94 L N 4.824 125.841 121.223 -0.343 0.000 2.265 94 L HA 0.554 4.894 4.340 -0.000 0.000 0.288 94 L C -1.257 175.351 176.870 -0.438 0.000 1.058 94 L CA -0.164 54.287 54.840 -0.648 0.000 0.809 94 L CB 0.435 42.049 42.059 -0.742 0.000 1.179 94 L HN 0.676 nan 8.230 nan 0.000 0.429 95 L N 5.059 126.043 121.223 -0.398 0.000 2.330 95 L HA 0.465 4.805 4.340 -0.000 0.000 0.271 95 L C -0.521 176.154 176.870 -0.325 0.000 1.013 95 L CA -0.891 53.763 54.840 -0.310 0.000 0.816 95 L CB 1.768 43.654 42.059 -0.287 0.000 1.287 95 L HN 0.534 nan 8.230 nan 0.000 0.435 96 H N 1.918 120.936 119.070 -0.086 0.000 2.736 96 H HA 0.266 4.822 4.556 -0.000 0.000 0.271 96 H C -0.864 174.470 175.328 0.010 0.000 1.184 96 H CA -0.551 55.495 56.048 -0.003 0.000 1.378 96 H CB 0.551 30.297 29.762 -0.027 0.000 1.428 96 H HN 0.340 nan 8.280 nan 0.000 0.500 97 Y N 0.918 121.247 120.300 0.047 0.000 2.550 97 Y HA -0.123 4.427 4.550 -0.000 0.000 0.343 97 Y C 1.992 177.914 175.900 0.038 0.000 1.245 97 Y CA -0.053 58.063 58.100 0.026 0.000 1.462 97 Y CB 0.794 39.256 38.460 0.004 0.000 1.340 97 Y HN 0.356 nan 8.280 nan 0.000 0.604 98 V N -1.087 118.922 119.914 0.158 0.000 3.444 98 V HA -0.134 3.986 4.120 -0.000 0.000 0.271 98 V C 1.404 177.556 176.094 0.096 0.000 1.188 98 V CA 1.453 63.810 62.300 0.094 0.000 1.168 98 V CB -0.484 31.373 31.823 0.058 0.000 0.810 98 V HN 0.826 nan 8.190 nan 0.000 0.500 99 D N 1.474 121.958 120.400 0.141 0.000 2.224 99 D HA 0.087 4.727 4.640 -0.000 0.000 0.205 99 D C 1.905 178.241 176.300 0.059 0.000 0.965 99 D CA 1.693 55.743 54.000 0.084 0.000 0.852 99 D CB 0.251 41.087 40.800 0.060 0.000 0.947 99 D HN 0.586 nan 8.370 nan 0.000 0.494 100 G N 0.352 109.207 108.800 0.091 0.000 2.278 100 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.210 100 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.210 100 G C 0.215 175.165 174.900 0.083 0.000 1.000 100 G CA 0.215 45.358 45.100 0.071 0.000 0.635 100 G HN 0.518 nan 8.290 nan 0.000 0.495 101 E N 1.640 121.875 120.200 0.057 0.000 2.289 101 E HA 0.526 4.876 4.350 -0.000 0.000 0.278 101 E C 0.040 176.704 176.600 0.107 0.000 1.032 101 E CA -0.435 55.977 56.400 0.019 0.000 0.854 101 E CB 0.334 29.966 29.700 -0.114 0.000 1.046 101 E HN 0.383 nan 8.360 nan 0.000 0.409 102 K N 4.731 125.175 120.400 0.074 0.000 2.185 102 K HA 0.526 4.846 4.320 -0.000 0.000 0.269 102 K C -0.233 176.361 176.600 -0.011 0.000 0.987 102 K CA -0.691 55.602 56.287 0.010 0.000 0.865 102 K CB 1.770 34.227 32.500 -0.071 0.000 1.090 102 K HN 0.439 nan 8.250 nan 0.000 0.450 103 R N 1.643 122.137 120.500 -0.010 0.000 2.795 103 R HA 0.377 4.717 4.340 -0.000 0.000 0.268 103 R C -1.194 175.080 176.300 -0.044 0.000 1.041 103 R CA -1.054 55.071 56.100 0.042 0.000 0.927 103 R CB 0.985 31.342 30.300 0.095 0.000 1.235 103 R HN 0.432 nan 8.270 nan 0.000 0.463 104 Y N 0.294 120.547 120.300 -0.078 0.000 2.446 104 Y HA 0.579 5.129 4.550 -0.000 0.000 0.338 104 Y C -0.062 175.781 175.900 -0.094 0.000 1.055 104 Y CA -0.840 57.199 58.100 -0.102 0.000 1.101 104 Y CB 1.693 40.061 38.460 -0.152 0.000 1.221 104 Y HN 0.425 nan 8.280 nan 0.000 0.460 105 I N 3.152 123.785 120.570 0.106 0.000 2.865 105 I HA 0.474 4.644 4.170 -0.000 0.000 0.302 105 I C -1.277 174.915 176.117 0.126 0.000 1.140 105 I CA -1.430 59.924 61.300 0.090 0.000 1.021 105 I CB 1.771 39.820 38.000 0.082 0.000 1.233 105 I HN 0.613 nan 8.210 nan 0.000 0.427 106 I N 6.624 127.303 120.570 0.181 0.000 2.452 106 I HA 0.441 4.611 4.170 -0.000 0.000 0.287 106 I C 0.303 176.536 176.117 0.194 0.000 1.079 106 I CA -0.298 61.122 61.300 0.199 0.000 1.387 106 I CB 0.845 39.014 38.000 0.281 0.000 1.404 106 I HN 0.874 nan 8.210 nan 0.000 0.522 107 A N 10.340 133.231 122.820 0.118 0.000 2.507 107 A HA 0.263 4.583 4.320 -0.000 0.000 0.281 107 A C -2.152 175.433 177.584 0.002 0.000 1.154 107 A CA -0.989 51.090 52.037 0.069 0.000 0.828 107 A CB -1.042 17.991 19.000 0.054 0.000 1.069 107 A HN 0.652 nan 8.150 nan 0.000 0.522 108 P HA 0.031 nan 4.420 nan 0.000 0.273 108 P C -0.380 176.842 177.300 -0.129 0.000 1.250 108 P CA -0.357 62.583 63.100 -0.267 0.000 0.793 108 P CB 0.563 32.121 31.700 -0.236 0.000 1.011 109 D N -0.625 119.687 120.400 -0.147 0.000 2.417 109 D HA 0.228 4.868 4.640 -0.000 0.000 0.250 109 D C 1.521 177.801 176.300 -0.035 0.000 1.166 109 D CA 1.634 55.594 54.000 -0.067 0.000 0.881 109 D CB -0.346 40.418 40.800 -0.060 0.000 1.164 109 D HN 0.681 nan 8.370 nan 0.000 0.467 110 G N 3.781 112.572 108.800 -0.015 0.000 2.299 110 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.237 110 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.237 110 G C 0.509 175.409 174.900 -0.000 0.000 1.027 110 G CA 0.128 45.225 45.100 -0.004 0.000 0.619 110 G HN 0.595 nan 8.290 nan 0.000 0.513 111 L N 1.507 122.729 121.223 -0.001 0.000 2.593 111 L HA 0.394 4.734 4.340 -0.000 0.000 0.287 111 L C 0.091 176.963 176.870 0.003 0.000 1.243 111 L CA 1.516 56.358 54.840 0.004 0.000 0.890 111 L CB 0.302 42.367 42.059 0.010 0.000 1.134 111 L HN 0.613 nan 8.230 nan 0.000 0.502 112 Q N 3.088 122.888 119.800 -0.000 0.000 2.309 112 Q HA 0.348 4.688 4.340 -0.000 0.000 0.273 112 Q C -0.652 175.345 176.000 -0.005 0.000 1.040 112 Q CA -0.867 54.935 55.803 -0.000 0.000 0.834 112 Q CB 2.632 31.371 28.738 0.002 0.000 1.345 112 Q HN 0.601 nan 8.270 nan 0.000 0.414 113 V N 0.061 119.973 119.914 -0.005 0.000 2.742 113 V HA 0.191 4.311 4.120 -0.000 0.000 0.302 113 V C 1.102 177.193 176.094 -0.006 0.000 1.133 113 V CA 1.434 63.730 62.300 -0.007 0.000 1.284 113 V CB -0.571 31.251 31.823 -0.001 0.000 0.850 113 V HN 1.125 nan 8.190 nan 0.000 0.494 114 G N 2.237 111.032 108.800 -0.009 0.000 2.232 114 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.226 114 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.226 114 G C 0.189 175.081 174.900 -0.014 0.000 0.996 114 G CA 0.300 45.395 45.100 -0.009 0.000 0.626 114 G HN 1.007 nan 8.290 nan 0.000 0.509 115 Q N -0.012 119.778 119.800 -0.017 0.000 2.443 115 Q HA 0.548 4.888 4.340 -0.000 0.000 0.232 115 Q C 0.137 176.118 176.000 -0.032 0.000 1.026 115 Q CA 0.090 55.882 55.803 -0.019 0.000 0.924 115 Q CB 0.648 29.377 28.738 -0.015 0.000 1.256 115 Q HN 0.383 nan 8.270 nan 0.000 0.519 116 Q N 0.741 120.524 119.800 -0.029 0.000 2.293 116 Q HA 0.526 4.866 4.340 -0.000 0.000 0.261 116 Q C -1.745 174.231 176.000 -0.041 0.000 0.960 116 Q CA -0.366 55.411 55.803 -0.042 0.000 0.882 116 Q CB 1.609 30.332 28.738 -0.026 0.000 1.275 116 Q HN 0.391 nan 8.270 nan 0.000 0.445 117 V N 4.424 124.295 119.914 -0.073 0.000 2.709 117 V HA 0.725 4.845 4.120 -0.000 0.000 0.308 117 V C -1.307 174.744 176.094 -0.071 0.000 1.062 117 V CA -0.618 61.648 62.300 -0.056 0.000 0.901 117 V CB 2.200 33.983 31.823 -0.067 0.000 1.003 117 V HN 0.630 nan 8.190 nan 0.000 0.425 118 V N 4.477 124.385 119.914 -0.010 0.000 3.007 118 V HA 0.960 5.080 4.120 -0.000 0.000 0.311 118 V C -0.190 175.950 176.094 0.077 0.000 1.120 118 V CA -0.025 62.289 62.300 0.022 0.000 0.980 118 V CB 2.314 34.160 31.823 0.038 0.000 1.033 118 V HN 1.145 nan 8.190 nan 0.000 0.429 119 A N 3.090 125.976 122.820 0.110 0.000 2.294 119 A HA 1.044 5.364 4.320 -0.000 0.000 0.330 119 A C 0.264 177.945 177.584 0.161 0.000 1.133 119 A CA 0.076 52.194 52.037 0.134 0.000 0.836 119 A CB 1.281 20.334 19.000 0.088 0.000 1.190 119 A HN 2.571 nan 8.150 nan 0.000 0.492 120 G N 0.362 109.315 108.800 0.256 0.000 2.465 120 G HA2 0.202 4.162 3.960 -0.000 0.000 0.681 120 G HA3 0.202 4.162 3.960 -0.000 0.000 0.681 120 G C -2.568 172.517 174.900 0.308 0.000 1.340 120 G CA -0.179 45.088 45.100 0.279 0.000 0.884 120 G HN 0.409 nan 8.290 nan 0.000 0.650 121 P HA -0.022 nan 4.420 nan 0.000 0.216 121 P C 1.558 178.867 177.300 0.016 0.000 1.150 121 P CA 1.917 65.139 63.100 0.203 0.000 0.837 121 P CB -0.050 31.725 31.700 0.125 0.000 0.786 122 D N 0.779 121.188 120.400 0.015 0.000 2.126 122 D HA -0.163 4.477 4.640 -0.000 0.000 0.190 122 D C 0.767 177.072 176.300 0.010 0.000 1.001 122 D CA 0.892 54.883 54.000 -0.014 0.000 0.841 122 D CB -1.554 39.253 40.800 0.012 0.000 0.949 122 D HN 0.135 nan 8.370 nan 0.000 0.446 123 A N 1.628 124.481 122.820 0.055 0.000 2.616 123 A HA 0.062 4.382 4.320 -0.000 0.000 0.242 123 A C -1.774 175.838 177.584 0.046 0.000 0.987 123 A CA -0.325 51.749 52.037 0.060 0.000 0.800 123 A CB -0.520 18.538 19.000 0.097 0.000 0.883 123 A HN 0.335 nan 8.150 nan 0.000 0.496 124 P HA 0.132 nan 4.420 nan 0.000 0.271 124 P C -0.226 177.099 177.300 0.041 0.000 1.216 124 P CA -0.298 62.819 63.100 0.028 0.000 0.771 124 P CB 0.543 32.255 31.700 0.020 0.000 0.864 125 I N 4.352 124.946 120.570 0.040 0.000 2.691 125 I HA -0.028 4.142 4.170 -0.000 0.000 0.288 125 I C 1.033 177.176 176.117 0.044 0.000 1.143 125 I CA 1.163 62.492 61.300 0.048 0.000 1.364 125 I CB -1.600 36.426 38.000 0.043 0.000 1.435 125 I HN 0.520 nan 8.210 nan 0.000 0.551 126 Q N 4.697 124.529 119.800 0.052 0.000 2.541 126 Q HA 0.266 4.606 4.340 -0.000 0.000 0.259 126 Q C -0.472 175.561 176.000 0.056 0.000 0.974 126 Q CA -1.030 54.802 55.803 0.047 0.000 0.955 126 Q CB 1.559 30.317 28.738 0.033 0.000 1.517 126 Q HN 0.225 nan 8.270 nan 0.000 0.412 127 V N -0.415 119.533 119.914 0.056 0.000 3.260 127 V HA 0.035 4.155 4.120 -0.000 0.000 0.271 127 V C 1.182 177.321 176.094 0.074 0.000 1.548 127 V CA 1.641 63.979 62.300 0.063 0.000 1.514 127 V CB -1.410 30.435 31.823 0.037 0.000 0.806 127 V HN 1.690 nan 8.190 nan 0.000 0.400 128 G N 2.393 111.266 108.800 0.122 0.000 2.136 128 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 128 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 128 G C -0.054 174.904 174.900 0.096 0.000 0.989 128 G CA 0.195 45.368 45.100 0.123 0.000 0.682 128 G HN 1.102 nan 8.290 nan 0.000 0.522 129 N N 0.336 119.098 118.700 0.103 0.000 2.417 129 N HA 0.690 5.430 4.740 -0.000 0.000 0.300 129 N C 0.059 175.650 175.510 0.135 0.000 1.102 129 N CA 0.364 53.475 53.050 0.101 0.000 0.886 129 N CB 1.804 40.347 38.487 0.093 0.000 1.203 129 N HN 0.630 nan 8.380 nan 0.000 0.496 130 A N 2.020 124.941 122.820 0.168 0.000 2.260 130 A HA 0.680 5.000 4.320 -0.000 0.000 0.308 130 A C -0.863 176.982 177.584 0.435 0.000 1.254 130 A CA -0.234 51.968 52.037 0.274 0.000 0.874 130 A CB -0.201 18.923 19.000 0.207 0.000 1.153 130 A HN 0.490 nan 8.150 nan 0.000 0.527 131 L N 2.983 124.445 121.223 0.399 0.000 2.466 131 L HA 0.537 4.877 4.340 -0.000 0.000 0.258 131 L C -2.768 173.948 176.870 -0.257 0.000 0.973 131 L CA -1.625 53.346 54.840 0.219 0.000 0.826 131 L CB 1.976 44.138 42.059 0.173 0.000 1.372 131 L HN 0.313 nan 8.230 nan 0.000 0.409 132 P HA 0.272 nan 4.420 nan 0.000 0.271 132 P C 0.917 177.965 177.300 -0.420 0.000 1.218 132 P CA -0.330 62.287 63.100 -0.804 0.000 0.780 132 P CB 0.646 31.809 31.700 -0.896 0.000 0.901 133 L N 2.698 123.721 121.223 -0.332 0.000 2.043 133 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 133 L C 2.491 179.220 176.870 -0.234 0.000 1.075 133 L CA 1.861 56.578 54.840 -0.205 0.000 0.752 133 L CB -0.908 41.055 42.059 -0.159 0.000 0.891 133 L HN 0.496 nan 8.230 nan 0.000 0.432 134 R N 0.401 120.648 120.500 -0.422 0.000 2.211 134 R HA -0.188 4.152 4.340 -0.000 0.000 0.240 134 R C 1.424 177.573 176.300 -0.251 0.000 1.144 134 R CA 1.793 57.623 56.100 -0.451 0.000 0.992 134 R CB -0.663 29.189 30.300 -0.747 0.000 0.869 134 R HN 0.356 nan 8.270 nan 0.000 0.462 135 F N 0.747 120.626 119.950 -0.118 0.000 2.654 135 F HA 0.419 4.946 4.527 -0.000 0.000 0.303 135 F C 0.262 176.030 175.800 -0.053 0.000 1.099 135 F CA -1.009 56.943 58.000 -0.079 0.000 1.270 135 F CB 0.687 39.640 39.000 -0.079 0.000 1.024 135 F HN -0.118 nan 8.300 nan 0.000 0.548 136 I N 1.945 122.568 120.570 0.088 0.000 2.362 136 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 136 I C -2.446 173.694 176.117 0.039 0.000 0.994 136 I CA -2.369 58.965 61.300 0.057 0.000 1.158 136 I CB 1.242 39.258 38.000 0.026 0.000 1.315 136 I HN -0.280 nan 8.210 nan 0.000 0.451 137 P HA -0.105 nan 4.420 nan 0.000 0.255 137 P C 0.012 177.326 177.300 0.023 0.000 1.161 137 P CA 0.137 63.256 63.100 0.032 0.000 0.768 137 P CB 0.196 31.915 31.700 0.031 0.000 0.746 138 V N 4.593 124.517 119.914 0.018 0.000 2.625 138 V HA 0.116 4.236 4.120 -0.000 0.000 0.305 138 V C 1.476 177.579 176.094 0.016 0.000 1.055 138 V CA 2.254 64.562 62.300 0.014 0.000 1.209 138 V CB -0.524 31.306 31.823 0.011 0.000 0.877 138 V HN 0.997 nan 8.190 nan 0.000 0.489 139 G N 3.895 112.705 108.800 0.016 0.000 2.397 139 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.211 139 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.211 139 G C 0.437 175.351 174.900 0.023 0.000 1.077 139 G CA 0.399 45.510 45.100 0.018 0.000 0.649 139 G HN 1.839 nan 8.290 nan 0.000 0.511 140 T N 0.734 115.304 114.554 0.026 0.000 2.933 140 T HA 0.425 4.775 4.350 -0.000 0.000 0.306 140 T C 0.709 175.433 174.700 0.039 0.000 1.045 140 T CA 0.222 62.342 62.100 0.034 0.000 1.143 140 T CB 1.606 70.498 68.868 0.039 0.000 1.003 140 T HN 1.848 nan 8.240 nan 0.000 0.540 141 V N 1.229 121.171 119.914 0.046 0.000 2.509 141 V HA 0.819 4.939 4.120 -0.000 0.000 0.284 141 V C -0.032 176.112 176.094 0.083 0.000 1.047 141 V CA -0.921 61.412 62.300 0.055 0.000 0.952 141 V CB 1.211 33.063 31.823 0.048 0.000 0.988 141 V HN 0.945 nan 8.190 nan 0.000 0.469 142 V N 6.047 126.020 119.914 0.097 0.000 2.733 142 V HA 0.575 4.695 4.120 -0.000 0.000 0.306 142 V C -0.327 175.865 176.094 0.164 0.000 1.084 142 V CA -0.365 62.020 62.300 0.141 0.000 0.905 142 V CB 1.711 33.584 31.823 0.083 0.000 1.010 142 V HN 1.401 nan 8.190 nan 0.000 0.424 143 H N 4.862 123.960 119.070 0.047 0.000 2.523 143 H HA 0.703 5.259 4.556 -0.000 0.000 0.317 143 H C 0.535 175.897 175.328 0.056 0.000 1.511 143 H CA -0.148 55.927 56.048 0.045 0.000 1.499 143 H CB 0.975 30.765 29.762 0.047 0.000 1.742 143 H HN 1.816 nan 8.280 nan 0.000 0.750 144 A N 0.128 122.900 122.820 -0.081 0.000 1.999 144 A HA -0.089 4.231 4.320 -0.000 0.000 0.261 144 A C -0.212 177.319 177.584 -0.089 0.000 1.316 144 A CA 0.831 52.791 52.037 -0.129 0.000 0.752 144 A CB -2.379 16.507 19.000 -0.190 0.000 1.166 144 A HN 0.481 nan 8.150 nan 0.000 0.311 145 V N 3.004 122.898 119.914 -0.033 0.000 2.439 145 V HA 0.263 4.383 4.120 -0.000 0.000 0.282 145 V C 0.984 177.094 176.094 0.027 0.000 1.039 145 V CA -0.632 61.673 62.300 0.007 0.000 0.913 145 V CB 1.553 33.382 31.823 0.010 0.000 0.983 145 V HN 0.798 nan 8.190 nan 0.000 0.460 146 E N 1.534 121.786 120.200 0.085 0.000 2.410 146 E HA 0.083 4.433 4.350 -0.000 0.000 0.255 146 E C 0.116 176.760 176.600 0.073 0.000 1.194 146 E CA -0.277 56.194 56.400 0.118 0.000 0.955 146 E CB 0.734 30.566 29.700 0.219 0.000 0.988 146 E HN 0.486 nan 8.360 nan 0.000 0.461 147 L N 0.670 121.936 121.223 0.071 0.000 2.717 147 L HA 0.262 4.602 4.340 -0.000 0.000 0.239 147 L C -0.378 176.531 176.870 0.066 0.000 1.086 147 L CA 1.055 55.926 54.840 0.052 0.000 0.897 147 L CB 0.607 42.687 42.059 0.035 0.000 1.214 147 L HN 0.419 nan 8.230 nan 0.000 0.508 148 E N 1.444 121.691 120.200 0.079 0.000 2.278 148 E HA 0.318 4.668 4.350 -0.000 0.000 0.272 148 E C -2.549 174.097 176.600 0.076 0.000 0.890 148 E CA -2.271 54.170 56.400 0.070 0.000 0.770 148 E CB 1.968 31.700 29.700 0.053 0.000 1.212 148 E HN -0.104 nan 8.360 nan 0.000 0.415 149 P HA -0.169 nan 4.420 nan 0.000 0.259 149 P C -0.373 176.891 177.300 -0.060 0.000 1.155 149 P CA 0.554 63.662 63.100 0.014 0.000 0.759 149 P CB 0.433 32.157 31.700 0.039 0.000 0.753 150 K N 1.306 121.604 120.400 -0.171 0.000 3.529 150 K HA -0.182 4.138 4.320 -0.000 0.000 0.313 150 K C 0.819 177.603 176.600 0.308 0.000 1.316 150 K CA 1.289 57.400 56.287 -0.294 0.000 0.988 150 K CB -1.812 30.443 32.500 -0.408 0.000 1.252 150 K HN 0.601 nan 8.250 nan 0.000 0.438 151 K N 0.822 121.370 120.400 0.247 0.000 2.404 151 K HA 0.149 4.469 4.320 -0.000 0.000 0.194 151 K C 0.903 177.650 176.600 0.244 0.000 1.023 151 K CA 0.651 57.069 56.287 0.218 0.000 1.094 151 K CB 0.582 33.155 32.500 0.121 0.000 0.841 151 K HN 0.468 nan 8.250 nan 0.000 0.523 152 G N 0.902 109.912 108.800 0.349 0.000 2.541 152 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.686 152 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.686 152 G C -1.072 173.915 174.900 0.146 0.000 1.286 152 G CA -0.659 44.580 45.100 0.231 0.000 0.894 152 G HN 0.203 nan 8.290 nan 0.000 0.575 153 A N -0.172 122.686 122.820 0.063 0.000 2.363 153 A HA 0.790 5.110 4.320 -0.000 0.000 0.270 153 A C 0.876 178.322 177.584 -0.231 0.000 1.121 153 A CA 0.800 52.800 52.037 -0.062 0.000 0.800 153 A CB 0.734 19.688 19.000 -0.076 0.000 1.052 153 A HN 0.968 nan 8.150 nan 0.000 0.493 154 K N 0.747 121.054 120.400 -0.154 0.000 2.608 154 K HA 0.201 4.521 4.320 -0.000 0.000 0.214 154 K C -1.043 175.494 176.600 -0.105 0.000 1.469 154 K CA -0.150 56.042 56.287 -0.160 0.000 1.012 154 K CB 0.472 32.922 32.500 -0.082 0.000 1.211 154 K HN 0.494 nan 8.250 nan 0.000 0.627 155 L N 1.108 122.290 121.223 -0.069 0.000 2.334 155 L HA 0.588 4.928 4.340 -0.000 0.000 0.276 155 L C -0.546 176.314 176.870 -0.016 0.000 1.014 155 L CA -0.548 54.273 54.840 -0.031 0.000 0.815 155 L CB 1.276 43.331 42.059 -0.007 0.000 1.268 155 L HN 0.243 nan 8.230 nan 0.000 0.428 156 A N 3.885 126.709 122.820 0.006 0.000 1.616 156 A HA -0.163 4.157 4.320 -0.000 0.000 0.208 156 A C 0.695 178.315 177.584 0.061 0.000 1.293 156 A CA 0.979 53.043 52.037 0.045 0.000 0.657 156 A CB -1.035 18.016 19.000 0.084 0.000 1.154 156 A HN 0.847 nan 8.150 nan 0.000 0.202 157 R N 0.186 120.713 120.500 0.044 0.000 2.468 157 R HA 0.372 4.712 4.340 -0.000 0.000 0.352 157 R C 0.349 176.679 176.300 0.049 0.000 0.858 157 R CA 0.424 56.563 56.100 0.064 0.000 1.108 157 R CB 0.861 31.155 30.300 -0.010 0.000 1.741 157 R HN 1.484 nan 8.270 nan 0.000 0.504 158 A N 1.478 124.314 122.820 0.027 0.000 2.260 158 A HA 0.724 5.043 4.320 -0.000 0.000 0.308 158 A C 0.396 177.975 177.584 -0.009 0.000 1.254 158 A CA -0.384 51.649 52.037 -0.007 0.000 0.874 158 A CB 0.536 19.536 19.000 -0.000 0.000 1.153 158 A HN 0.291 nan 8.150 nan 0.000 0.527 159 A N 1.982 124.771 122.820 -0.051 0.000 2.602 159 A HA 0.359 4.679 4.320 -0.000 0.000 0.257 159 A C 1.735 179.327 177.584 0.015 0.000 0.973 159 A CA 1.416 53.439 52.037 -0.023 0.000 0.862 159 A CB -0.883 18.086 19.000 -0.051 0.000 0.855 159 A HN 2.819 nan 8.150 nan 0.000 0.492 160 G N 1.941 110.747 108.800 0.011 0.000 2.179 160 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.260 160 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.260 160 G C 0.614 175.526 174.900 0.021 0.000 0.977 160 G CA 1.142 46.253 45.100 0.017 0.000 0.641 160 G HN 2.349 nan 8.290 nan 0.000 0.533 161 T N -1.147 113.423 114.554 0.026 0.000 2.874 161 T HA 0.811 5.161 4.350 -0.000 0.000 0.281 161 T C 0.219 174.949 174.700 0.051 0.000 0.994 161 T CA 0.688 62.811 62.100 0.038 0.000 1.015 161 T CB 2.125 71.017 68.868 0.041 0.000 1.028 161 T HN 1.905 nan 8.240 nan 0.000 0.523 162 S N -0.810 114.923 115.700 0.056 0.000 2.615 162 S HA 0.729 5.199 4.470 -0.000 0.000 0.268 162 S C -1.317 173.319 174.600 0.060 0.000 1.146 162 S CA -0.846 57.398 58.200 0.075 0.000 0.818 162 S CB 0.950 64.185 63.200 0.058 0.000 1.111 162 S HN 1.666 nan 8.310 nan 0.000 0.465 163 A N 0.532 123.391 122.820 0.065 0.000 2.414 163 A HA 0.821 5.141 4.320 -0.000 0.000 0.306 163 A C -0.920 176.689 177.584 0.042 0.000 1.054 163 A CA -0.643 51.421 52.037 0.045 0.000 0.724 163 A CB 1.859 20.883 19.000 0.039 0.000 1.267 163 A HN 0.929 nan 8.150 nan 0.000 0.418 164 Q N 2.484 122.302 119.800 0.030 0.000 2.333 164 Q HA 0.493 4.833 4.340 -0.000 0.000 0.265 164 Q C -0.851 175.160 176.000 0.020 0.000 0.989 164 Q CA -0.736 55.083 55.803 0.027 0.000 0.842 164 Q CB 0.768 29.520 28.738 0.024 0.000 1.262 164 Q HN 0.648 nan 8.270 nan 0.000 0.451 165 I N 4.142 124.723 120.570 0.018 0.000 2.671 165 I HA -0.102 4.068 4.170 -0.000 0.000 0.285 165 I C 0.840 176.963 176.117 0.010 0.000 1.148 165 I CA 0.617 61.923 61.300 0.010 0.000 1.386 165 I CB 0.474 38.479 38.000 0.008 0.000 1.406 165 I HN 0.897 nan 8.210 nan 0.000 0.540 166 Q N 5.206 125.011 119.800 0.008 0.000 2.165 166 Q HA 0.249 4.589 4.340 -0.000 0.000 0.197 166 Q C 0.674 176.679 176.000 0.008 0.000 0.952 166 Q CA 1.060 56.868 55.803 0.009 0.000 0.848 166 Q CB 0.595 29.339 28.738 0.009 0.000 0.931 166 Q HN 0.934 nan 8.270 nan 0.000 0.470 167 G N -0.886 107.918 108.800 0.006 0.000 2.356 167 G HA2 0.425 4.385 3.960 -0.000 0.000 0.294 167 G HA3 0.425 4.385 3.960 -0.000 0.000 0.294 167 G C -1.681 173.222 174.900 0.004 0.000 1.423 167 G CA -1.086 44.018 45.100 0.006 0.000 0.806 167 G HN 0.008 nan 8.290 nan 0.000 0.527 168 R N 0.152 120.654 120.500 0.003 0.000 2.532 168 R HA 0.669 5.009 4.340 -0.000 0.000 0.295 168 R C -1.027 175.280 176.300 0.012 0.000 0.968 168 R CA -0.783 55.316 56.100 -0.001 0.000 0.916 168 R CB 2.383 32.673 30.300 -0.017 0.000 1.124 168 R HN 0.654 nan 8.270 nan 0.000 0.463 169 E N 0.876 121.092 120.200 0.027 0.000 2.908 169 E HA 0.295 4.645 4.350 -0.000 0.000 0.291 169 E C -0.124 176.509 176.600 0.055 0.000 1.154 169 E CA 0.113 56.538 56.400 0.042 0.000 0.784 169 E CB 0.421 30.155 29.700 0.056 0.000 1.500 169 E HN 0.922 nan 8.360 nan 0.000 0.382 170 G N 3.142 111.949 108.800 0.012 0.000 2.509 170 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.256 170 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.256 170 G C 0.316 175.157 174.900 -0.098 0.000 1.152 170 G CA 0.128 45.217 45.100 -0.019 0.000 0.951 170 G HN 0.554 nan 8.290 nan 0.000 0.559 171 D N 0.475 120.761 120.400 -0.191 0.000 2.328 171 D HA 0.229 4.869 4.640 -0.000 0.000 0.226 171 D C -0.038 175.923 176.300 -0.566 0.000 1.066 171 D CA 0.837 54.606 54.000 -0.384 0.000 0.861 171 D CB 0.323 40.887 40.800 -0.393 0.000 0.912 171 D HN 0.256 nan 8.370 nan 0.000 0.521 172 Y N 0.226 120.456 120.300 -0.117 0.000 2.468 172 Y HA 0.356 4.906 4.550 -0.000 0.000 0.342 172 Y C -0.038 175.792 175.900 -0.117 0.000 1.021 172 Y CA -1.248 56.775 58.100 -0.128 0.000 1.079 172 Y CB 2.161 40.551 38.460 -0.117 0.000 1.226 172 Y HN -0.337 nan 8.280 nan 0.000 0.460 173 V N 5.377 125.337 119.914 0.076 0.000 2.409 173 V HA 0.514 4.634 4.120 -0.000 0.000 0.291 173 V C -0.393 175.712 176.094 0.018 0.000 1.020 173 V CA -0.770 61.536 62.300 0.010 0.000 0.848 173 V CB 0.433 32.230 31.823 -0.043 0.000 0.990 173 V HN 0.685 nan 8.190 nan 0.000 0.430 174 I N 7.210 127.788 120.570 0.013 0.000 2.648 174 I HA 0.209 4.379 4.170 -0.000 0.000 0.284 174 I C -0.110 176.009 176.117 0.002 0.000 1.153 174 I CA 0.386 61.688 61.300 0.004 0.000 1.426 174 I CB 0.587 38.591 38.000 0.007 0.000 1.381 174 I HN 0.433 nan 8.210 nan 0.000 0.571 175 L N 6.106 127.329 121.223 -0.000 0.000 2.381 175 L HA 0.481 4.821 4.340 -0.000 0.000 0.268 175 L C -0.095 176.780 176.870 0.007 0.000 0.997 175 L CA -0.833 54.010 54.840 0.004 0.000 0.818 175 L CB 2.211 44.272 42.059 0.004 0.000 1.310 175 L HN 0.545 nan 8.230 nan 0.000 0.416 176 R N 3.732 124.239 120.500 0.012 0.000 2.522 176 R HA 0.456 4.796 4.340 -0.000 0.000 0.290 176 R C -0.499 175.811 176.300 0.016 0.000 1.216 176 R CA -0.463 55.645 56.100 0.013 0.000 1.250 176 R CB 0.027 30.335 30.300 0.014 0.000 1.143 176 R HN 0.558 nan 8.270 nan 0.000 0.553 177 L N 4.249 125.481 121.223 0.014 0.000 2.453 177 L HA 0.007 4.347 4.340 -0.000 0.000 0.283 177 L C -1.210 175.671 176.870 0.019 0.000 1.284 177 L CA -1.097 53.753 54.840 0.017 0.000 0.822 177 L CB 0.274 42.341 42.059 0.013 0.000 1.081 177 L HN 0.472 nan 8.230 nan 0.000 0.562 178 P HA -0.066 nan 4.420 nan 0.000 0.237 178 P C 0.919 178.231 177.300 0.020 0.000 1.178 178 P CA 0.685 63.799 63.100 0.024 0.000 0.766 178 P CB 0.205 31.921 31.700 0.027 0.000 0.876 179 S N -2.737 112.973 115.700 0.017 0.000 2.535 179 S HA 0.346 4.816 4.470 -0.000 0.000 0.214 179 S C 1.708 176.316 174.600 0.014 0.000 0.980 179 S CA 0.493 58.702 58.200 0.015 0.000 0.907 179 S CB -0.600 62.607 63.200 0.012 0.000 0.790 179 S HN 0.235 nan 8.310 nan 0.000 0.510 180 G N 1.383 110.191 108.800 0.014 0.000 2.234 180 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.235 180 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.235 180 G C -0.053 174.853 174.900 0.010 0.000 0.997 180 G CA 0.117 45.224 45.100 0.012 0.000 0.623 180 G HN 0.746 nan 8.290 nan 0.000 0.514 181 E N 0.131 120.336 120.200 0.009 0.000 2.485 181 E HA 0.294 4.644 4.350 -0.000 0.000 0.266 181 E C -0.135 176.469 176.600 0.008 0.000 1.090 181 E CA 0.002 56.407 56.400 0.007 0.000 0.987 181 E CB 0.138 29.842 29.700 0.006 0.000 0.974 181 E HN 0.362 nan 8.360 nan 0.000 0.455 182 L N 4.486 125.712 121.223 0.006 0.000 2.366 182 L HA 0.375 4.715 4.340 -0.000 0.000 0.266 182 L C 0.035 176.908 176.870 0.006 0.000 1.010 182 L CA -0.273 54.571 54.840 0.006 0.000 0.879 182 L CB 0.780 42.842 42.059 0.006 0.000 1.228 182 L HN 0.497 nan 8.230 nan 0.000 0.439 183 R N 2.934 123.437 120.500 0.005 0.000 2.828 183 R HA 0.579 4.919 4.340 -0.000 0.000 0.264 183 R C -0.975 175.312 176.300 -0.022 0.000 1.022 183 R CA -0.853 55.249 56.100 0.003 0.000 1.021 183 R CB 1.517 31.823 30.300 0.011 0.000 1.163 183 R HN 0.313 nan 8.270 nan 0.000 0.494 184 K N 2.108 122.467 120.400 -0.068 0.000 2.307 184 K HA 0.347 4.667 4.320 -0.000 0.000 0.263 184 K C -1.043 175.423 176.600 -0.222 0.000 0.973 184 K CA -0.722 55.472 56.287 -0.155 0.000 0.846 184 K CB 2.207 34.528 32.500 -0.298 0.000 1.100 184 K HN 0.237 nan 8.250 nan 0.000 0.438 185 V N 1.732 121.616 119.914 -0.049 0.000 2.667 185 V HA 0.141 4.261 4.120 -0.000 0.000 0.308 185 V C 0.002 176.255 176.094 0.265 0.000 1.048 185 V CA -1.011 61.308 62.300 0.032 0.000 0.928 185 V CB 1.365 33.203 31.823 0.025 0.000 1.004 185 V HN 0.726 nan 8.190 nan 0.000 0.444 186 H N 2.001 121.200 119.070 0.216 0.000 3.001 186 H HA 0.192 4.748 4.556 -0.000 0.000 0.334 186 H C 1.340 176.587 175.328 -0.135 0.000 1.034 186 H CA 1.020 57.091 56.048 0.038 0.000 1.420 186 H CB 1.255 30.985 29.762 -0.053 0.000 1.405 186 H HN 0.751 nan 8.280 nan 0.000 0.593 187 G N 3.815 112.125 108.800 -0.816 0.000 2.529 187 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 187 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 187 G C 0.949 175.466 174.900 -0.639 0.000 1.177 187 G CA 0.820 45.511 45.100 -0.681 0.000 0.773 187 G HN 0.757 nan 8.290 nan 0.000 0.573 188 E N -0.326 119.455 120.200 -0.699 0.000 2.505 188 E HA 0.014 4.364 4.350 -0.000 0.000 0.197 188 E C 0.248 176.669 176.600 -0.298 0.000 1.111 188 E CA -0.209 55.917 56.400 -0.458 0.000 0.887 188 E CB -0.326 29.205 29.700 -0.281 0.000 0.913 188 E HN 0.207 nan 8.360 nan 0.000 0.517 189 C N 1.490 120.651 119.300 -0.230 0.000 2.499 189 C HA 0.165 4.625 4.460 -0.000 0.000 0.386 189 C C 0.426 175.350 174.990 -0.111 0.000 1.293 189 C CA -0.520 58.460 59.018 -0.064 0.000 1.884 189 C CB -1.086 26.657 27.740 0.004 0.000 2.509 189 C HN 0.240 nan 8.230 nan 0.000 0.566 190 Y N 2.465 122.813 120.300 0.081 0.000 2.326 190 Y HA 0.461 5.011 4.550 -0.000 0.000 0.333 190 Y C 0.679 176.620 175.900 0.068 0.000 1.240 190 Y CA 0.679 58.844 58.100 0.109 0.000 1.365 190 Y CB 0.716 39.319 38.460 0.238 0.000 1.289 190 Y HN 0.816 nan 8.280 nan 0.000 0.548 191 A N 1.188 124.120 122.820 0.187 0.000 2.555 191 A HA 0.450 4.770 4.320 -0.000 0.000 0.297 191 A C -0.953 176.675 177.584 0.073 0.000 1.060 191 A CA -0.641 51.443 52.037 0.077 0.000 0.710 191 A CB 0.993 20.005 19.000 0.020 0.000 1.282 191 A HN 0.575 nan 8.150 nan 0.000 0.399 192 T N 1.445 115.969 114.554 -0.049 0.000 2.733 192 T HA 0.456 4.806 4.350 -0.000 0.000 0.294 192 T C 0.129 174.856 174.700 0.045 0.000 0.956 192 T CA -0.018 62.067 62.100 -0.026 0.000 0.987 192 T CB 0.250 69.060 68.868 -0.096 0.000 0.920 192 T HN 1.941 nan 8.240 nan 0.000 0.470 193 V N 6.164 126.152 119.914 0.123 0.000 2.625 193 V HA 0.505 4.625 4.120 -0.000 0.000 0.305 193 V C 0.824 177.057 176.094 0.233 0.000 1.055 193 V CA 1.903 64.296 62.300 0.154 0.000 1.209 193 V CB -0.632 31.256 31.823 0.109 0.000 0.877 193 V HN 1.508 nan 8.190 nan 0.000 0.489 194 G N 3.984 112.925 108.800 0.235 0.000 2.334 194 G HA2 0.545 4.505 3.960 -0.000 0.000 0.315 194 G HA3 0.545 4.505 3.960 -0.000 0.000 0.315 194 G C -0.674 174.282 174.900 0.092 0.000 1.284 194 G CA -0.252 44.932 45.100 0.141 0.000 0.985 194 G HN 1.901 nan 8.290 nan 0.000 0.504 195 A N -1.272 121.476 122.820 -0.121 0.000 2.313 195 A HA 0.825 5.145 4.320 -0.000 0.000 0.323 195 A C 1.366 178.712 177.584 -0.396 0.000 1.133 195 A CA 0.324 52.280 52.037 -0.135 0.000 0.847 195 A CB 1.589 20.553 19.000 -0.060 0.000 1.308 195 A HN 1.658 nan 8.150 nan 0.000 0.475 196 V N 0.875 120.662 119.914 -0.211 0.000 2.759 196 V HA 0.109 4.229 4.120 -0.000 0.000 0.256 196 V C 1.470 177.476 176.094 -0.147 0.000 1.080 196 V CA 1.667 63.846 62.300 -0.202 0.000 1.101 196 V CB -1.620 30.203 31.823 -0.001 0.000 0.698 196 V HN 1.909 nan 8.190 nan 0.000 0.477 197 G N 1.257 109.998 108.800 -0.099 0.000 3.295 197 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.627 197 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.627 197 G C 0.196 175.094 174.900 -0.004 0.000 0.847 197 G CA 0.594 45.664 45.100 -0.050 0.000 0.907 197 G HN 0.738 nan 8.290 nan 0.000 0.502 198 N N 0.171 118.883 118.700 0.020 0.000 3.094 198 N HA -0.023 4.717 4.740 -0.000 0.000 0.183 198 N C 1.758 177.310 175.510 0.070 0.000 1.031 198 N CA 0.841 53.924 53.050 0.054 0.000 1.284 198 N CB -1.327 37.203 38.487 0.073 0.000 1.017 198 N HN 1.817 nan 8.380 nan 0.000 0.557 199 A N 0.715 123.563 122.820 0.046 0.000 2.082 199 A HA -0.247 4.073 4.320 -0.000 0.000 0.224 199 A C 1.524 179.148 177.584 0.065 0.000 1.179 199 A CA 2.111 54.179 52.037 0.051 0.000 0.670 199 A CB -0.401 18.615 19.000 0.028 0.000 0.817 199 A HN 0.575 nan 8.150 nan 0.000 0.475 200 D N -1.970 118.464 120.400 0.057 0.000 2.348 200 D HA -0.088 4.552 4.640 -0.000 0.000 0.216 200 D C 1.433 177.764 176.300 0.052 0.000 0.970 200 D CA 1.178 55.199 54.000 0.035 0.000 0.889 200 D CB -0.403 40.400 40.800 0.005 0.000 0.912 200 D HN 0.806 nan 8.370 nan 0.000 0.524 201 H N 2.556 121.631 119.070 0.009 0.000 2.357 201 H HA -0.165 4.391 4.556 -0.000 0.000 0.296 201 H C 1.382 176.719 175.328 0.014 0.000 1.108 201 H CA 2.051 58.112 56.048 0.022 0.000 1.273 201 H CB 0.058 29.848 29.762 0.047 0.000 1.367 201 H HN 0.136 nan 8.280 nan 0.000 0.498 202 K N -0.582 119.828 120.400 0.016 0.000 2.668 202 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 202 K C 0.136 176.694 176.600 -0.071 0.000 1.016 202 K CA 0.722 56.985 56.287 -0.039 0.000 1.131 202 K CB 0.202 32.723 32.500 0.035 0.000 0.891 202 K HN 0.307 nan 8.250 nan 0.000 0.499 203 N N 1.015 119.656 118.700 -0.099 0.000 2.113 203 N HA 0.128 4.868 4.740 -0.000 0.000 0.223 203 N C 0.344 175.793 175.510 -0.102 0.000 1.310 203 N CA -0.258 52.743 53.050 -0.082 0.000 0.896 203 N CB 0.516 38.968 38.487 -0.058 0.000 1.097 203 N HN 0.407 nan 8.380 nan 0.000 0.507 204 I N -0.702 119.780 120.570 -0.147 0.000 2.696 204 I HA 0.293 4.463 4.170 -0.000 0.000 0.284 204 I C -0.240 175.818 176.117 -0.099 0.000 1.129 204 I CA -0.421 60.800 61.300 -0.131 0.000 1.410 204 I CB 0.836 38.744 38.000 -0.153 0.000 1.399 204 I HN -0.383 nan 8.210 nan 0.000 0.579 205 V N 7.240 127.120 119.914 -0.056 0.000 2.266 205 V HA 0.179 4.299 4.120 -0.000 0.000 0.271 205 V C 1.108 177.195 176.094 -0.012 0.000 1.032 205 V CA -0.526 61.755 62.300 -0.032 0.000 0.806 205 V CB 0.753 32.578 31.823 0.002 0.000 1.052 205 V HN 0.879 nan 8.190 nan 0.000 0.449 206 L N 3.332 124.534 121.223 -0.035 0.000 2.195 206 L HA -0.350 3.990 4.340 -0.000 0.000 0.225 206 L C 2.251 179.094 176.870 -0.046 0.000 1.096 206 L CA 2.294 57.106 54.840 -0.047 0.000 0.814 206 L CB -0.808 41.208 42.059 -0.073 0.000 0.901 206 L HN 0.907 nan 8.230 nan 0.000 0.446 207 G N -0.289 108.504 108.800 -0.013 0.000 3.329 207 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.220 207 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.220 207 G C 0.474 175.362 174.900 -0.019 0.000 1.358 207 G CA 0.705 45.817 45.100 0.019 0.000 0.856 207 G HN 0.541 nan 8.290 nan 0.000 0.551 208 K N -0.378 119.962 120.400 -0.101 0.000 2.158 208 K HA 0.903 5.223 4.320 -0.000 0.000 0.243 208 K C 1.591 178.096 176.600 -0.158 0.000 1.079 208 K CA 0.105 56.321 56.287 -0.118 0.000 0.920 208 K CB 0.923 33.339 32.500 -0.140 0.000 1.400 208 K HN 0.742 nan 8.250 nan 0.000 0.561 209 A N 0.771 123.500 122.820 -0.152 0.000 1.874 209 A HA 0.153 4.473 4.320 -0.000 0.000 0.214 209 A C 1.436 178.876 177.584 -0.240 0.000 1.189 209 A CA 1.364 53.312 52.037 -0.147 0.000 0.615 209 A CB -1.326 17.618 19.000 -0.093 0.000 0.830 209 A HN 0.739 nan 8.150 nan 0.000 0.443 210 G N -2.575 106.022 108.800 -0.338 0.000 2.418 210 G HA2 0.268 4.228 3.960 -0.000 0.000 0.276 210 G HA3 0.268 4.228 3.960 -0.000 0.000 0.276 210 G C 0.704 174.994 174.900 -1.017 0.000 1.442 210 G CA 0.786 45.507 45.100 -0.631 0.000 1.066 210 G HN 0.642 nan 8.290 nan 0.000 0.553 211 R N -2.904 116.342 120.500 -2.090 0.000 1.242 211 R HA -0.258 4.082 4.340 -0.000 0.000 0.031 211 R C 2.410 178.466 176.300 -0.406 0.000 0.958 211 R CA 2.548 57.948 56.100 -1.168 0.000 1.982 211 R CB -1.783 28.091 30.300 -0.709 0.000 0.179 211 R HN 0.415 nan 8.270 nan 0.000 0.729 212 S N -0.196 115.309 115.700 -0.325 0.000 2.383 212 S HA -0.035 4.435 4.470 -0.000 0.000 0.227 212 S C 1.463 176.022 174.600 -0.068 0.000 1.026 212 S CA 1.248 59.372 58.200 -0.127 0.000 0.981 212 S CB -0.150 62.983 63.200 -0.112 0.000 0.818 212 S HN 0.272 nan 8.310 nan 0.000 0.472 213 R N 0.643 121.052 120.500 -0.152 0.000 2.092 213 R HA 0.020 4.360 4.340 -0.000 0.000 0.231 213 R C 1.751 178.178 176.300 0.211 0.000 1.119 213 R CA 0.828 56.933 56.100 0.010 0.000 0.970 213 R CB -0.883 29.415 30.300 -0.002 0.000 0.864 213 R HN 0.533 nan 8.270 nan 0.000 0.440 214 W N 0.659 122.012 121.300 0.089 0.000 2.595 214 W HA 0.113 4.773 4.660 -0.000 0.000 0.257 214 W C 1.671 178.269 176.519 0.131 0.000 1.267 214 W CA -0.048 57.365 57.345 0.114 0.000 1.300 214 W CB -0.785 28.730 29.460 0.092 0.000 1.120 214 W HN 0.017 nan 8.180 nan 0.000 0.618 215 L N 0.038 121.438 121.223 0.294 0.000 2.509 215 L HA 0.219 4.559 4.340 -0.000 0.000 0.222 215 L C 1.857 178.835 176.870 0.181 0.000 1.123 215 L CA 0.992 55.965 54.840 0.222 0.000 0.856 215 L CB -0.704 41.451 42.059 0.160 0.000 0.985 215 L HN 0.210 nan 8.230 nan 0.000 0.456 216 G N 0.657 109.564 108.800 0.178 0.000 2.159 216 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.227 216 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.227 216 G C 0.246 175.225 174.900 0.132 0.000 0.986 216 G CA -0.445 44.747 45.100 0.153 0.000 0.651 216 G HN 0.324 nan 8.290 nan 0.000 0.523 217 R N 0.983 121.551 120.500 0.113 0.000 2.215 217 R HA 0.467 4.807 4.340 -0.000 0.000 0.336 217 R C 0.776 177.134 176.300 0.097 0.000 0.996 217 R CA -0.683 55.486 56.100 0.115 0.000 0.847 217 R CB 0.876 31.232 30.300 0.093 0.000 1.127 217 R HN 0.280 nan 8.270 nan 0.000 0.465 218 R N 2.977 123.563 120.500 0.143 0.000 2.707 218 R HA 0.152 4.492 4.340 -0.000 0.000 0.270 218 R C -1.870 174.452 176.300 0.036 0.000 1.083 218 R CA -1.458 54.714 56.100 0.121 0.000 1.182 218 R CB -0.016 30.403 30.300 0.199 0.000 1.084 218 R HN 0.389 nan 8.270 nan 0.000 0.528 219 P HA -0.124 nan 4.420 nan 0.000 0.266 219 P C -1.057 175.922 177.300 -0.534 0.000 1.186 219 P CA 0.554 63.551 63.100 -0.170 0.000 0.767 219 P CB 0.455 32.086 31.700 -0.115 0.000 0.820 220 H N 1.538 120.186 119.070 -0.702 0.000 2.551 220 H HA 0.426 4.982 4.556 -0.000 0.000 0.321 220 H C -1.066 173.854 175.328 -0.681 0.000 1.028 220 H CA -0.832 54.507 56.048 -1.180 0.000 1.215 220 H CB 0.891 30.322 29.762 -0.552 0.000 1.414 220 H HN 0.141 nan 8.280 nan 0.000 0.480 221 V N 7.174 126.549 119.914 -0.899 0.000 2.383 221 V HA 0.363 4.483 4.120 -0.000 0.000 0.275 221 V C 0.017 175.901 176.094 -0.350 0.000 1.036 221 V CA -0.587 61.480 62.300 -0.388 0.000 0.889 221 V CB 0.316 32.030 31.823 -0.182 0.000 0.985 221 V HN 0.898 nan 8.190 nan 0.000 0.459 222 R N 4.438 124.806 120.500 -0.220 0.000 2.697 222 R HA 0.097 4.437 4.340 -0.000 0.000 0.265 222 R C 1.574 177.692 176.300 -0.303 0.000 1.009 222 R CA 0.630 56.621 56.100 -0.181 0.000 1.099 222 R CB 0.230 30.472 30.300 -0.096 0.000 0.965 222 R HN 0.946 nan 8.270 nan 0.000 0.428 223 G N 1.503 110.015 108.800 -0.480 0.000 2.459 223 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.217 223 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.217 223 G C 1.460 176.038 174.900 -0.536 0.000 1.183 223 G CA 0.881 45.288 45.100 -1.156 0.000 0.776 223 G HN 0.708 nan 8.290 nan 0.000 0.552 224 A N 1.049 123.728 122.820 -0.234 0.000 2.023 224 A HA -0.001 4.319 4.320 -0.000 0.000 0.223 224 A C 2.702 180.226 177.584 -0.099 0.000 1.180 224 A CA 2.690 54.672 52.037 -0.092 0.000 0.659 224 A CB -0.720 18.252 19.000 -0.046 0.000 0.817 224 A HN 1.048 nan 8.150 nan 0.000 0.466 225 A N -1.664 121.079 122.820 -0.127 0.000 2.119 225 A HA 0.330 4.650 4.320 -0.000 0.000 0.216 225 A C 1.462 178.993 177.584 -0.087 0.000 1.152 225 A CA 0.931 52.911 52.037 -0.094 0.000 0.708 225 A CB -0.302 18.641 19.000 -0.094 0.000 0.805 225 A HN 0.582 nan 8.150 nan 0.000 0.460 226 M N -0.703 118.827 119.600 -0.118 0.000 1.898 226 M HA 0.218 4.698 4.480 -0.000 0.000 0.191 226 M C 0.156 176.428 176.300 -0.045 0.000 1.181 226 M CA 0.160 55.411 55.300 -0.082 0.000 0.990 226 M CB 0.101 32.642 32.600 -0.099 0.000 1.143 226 M HN 0.259 nan 8.290 nan 0.000 0.540 227 N N -0.997 117.688 118.700 -0.026 0.000 2.328 227 N HA 0.302 5.042 4.740 -0.000 0.000 0.299 227 N C -2.274 173.236 175.510 0.001 0.000 1.179 227 N CA -1.507 51.535 53.050 -0.012 0.000 0.793 227 N CB 1.801 40.280 38.487 -0.014 0.000 1.366 227 N HN 0.197 nan 8.380 nan 0.000 0.493 228 P HA -0.175 nan 4.420 nan 0.000 0.218 228 P C 1.031 178.324 177.300 -0.011 0.000 1.146 228 P CA 0.851 63.955 63.100 0.005 0.000 0.813 228 P CB 0.295 31.996 31.700 0.002 0.000 0.778 229 V N 0.396 120.302 119.914 -0.014 0.000 2.244 229 V HA -0.232 3.888 4.120 -0.000 0.000 0.244 229 V C 1.949 178.022 176.094 -0.036 0.000 1.042 229 V CA 2.190 64.476 62.300 -0.023 0.000 1.006 229 V CB -1.224 30.588 31.823 -0.018 0.000 0.641 229 V HN 0.141 nan 8.190 nan 0.000 0.446 230 D N -1.714 118.669 120.400 -0.029 0.000 2.224 230 D HA -0.028 4.612 4.640 -0.000 0.000 0.205 230 D C 0.844 177.121 176.300 -0.038 0.000 0.965 230 D CA 1.165 55.141 54.000 -0.040 0.000 0.852 230 D CB 0.156 40.938 40.800 -0.031 0.000 0.947 230 D HN 0.530 nan 8.370 nan 0.000 0.494 231 H N -1.827 117.145 119.070 -0.163 0.000 3.003 231 H HA 0.139 4.695 4.556 -0.000 0.000 0.327 231 H C -2.320 172.909 175.328 -0.164 0.000 1.353 231 H CA -1.060 54.851 56.048 -0.229 0.000 1.142 231 H CB 2.057 31.669 29.762 -0.249 0.000 1.864 231 H HN -0.373 nan 8.280 nan 0.000 0.529 232 P HA -0.001 nan 4.420 nan 0.000 0.214 232 P C 0.872 178.314 177.300 0.237 0.000 1.162 232 P CA 1.404 64.492 63.100 -0.021 0.000 0.871 232 P CB 0.105 31.702 31.700 -0.172 0.000 0.783 233 H N -0.882 118.347 119.070 0.266 0.000 2.541 233 H HA 0.022 4.578 4.556 -0.000 0.000 0.289 233 H C 1.240 176.586 175.328 0.030 0.000 1.054 233 H CA -0.305 55.808 56.048 0.108 0.000 1.250 233 H CB -0.457 29.344 29.762 0.065 0.000 1.369 233 H HN 0.148 nan 8.280 nan 0.000 0.578 234 G N 0.289 109.195 108.800 0.177 0.000 2.544 234 G HA2 0.363 4.323 3.960 -0.000 0.000 0.242 234 G HA3 0.363 4.323 3.960 -0.000 0.000 0.242 234 G C 0.438 175.356 174.900 0.030 0.000 1.247 234 G CA 0.211 45.341 45.100 0.049 0.000 0.840 234 G HN 0.567 nan 8.290 nan 0.000 0.578 235 G N -0.792 108.010 108.800 0.004 0.000 2.760 235 G HA2 0.542 4.502 3.960 -0.000 0.000 0.246 235 G HA3 0.542 4.502 3.960 -0.000 0.000 0.246 235 G C 0.475 175.373 174.900 -0.002 0.000 1.359 235 G CA 0.395 45.495 45.100 -0.001 0.000 0.861 235 G HN 2.938 nan 8.290 nan 0.000 0.541 236 G N -1.178 107.619 108.800 -0.005 0.000 3.067 236 G HA2 0.396 4.356 3.960 -0.000 0.000 0.686 236 G HA3 0.396 4.356 3.960 -0.000 0.000 0.686 236 G C -0.441 174.452 174.900 -0.011 0.000 1.119 236 G CA 0.413 45.509 45.100 -0.008 0.000 0.790 236 G HN 1.133 nan 8.290 nan 0.000 0.605 237 E N 0.684 120.878 120.200 -0.010 0.000 2.299 237 E HA 0.449 4.799 4.350 -0.000 0.000 0.272 237 E C 1.117 177.709 176.600 -0.013 0.000 1.043 237 E CA 0.959 57.352 56.400 -0.011 0.000 0.895 237 E CB 0.899 30.593 29.700 -0.009 0.000 1.011 237 E HN 2.169 nan 8.360 nan 0.000 0.432 238 G N 4.015 112.807 108.800 -0.014 0.000 2.392 238 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.256 238 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.256 238 G C 0.105 174.994 174.900 -0.018 0.000 0.920 238 G CA 0.805 45.896 45.100 -0.015 0.000 1.316 238 G HN 0.658 nan 8.290 nan 0.000 0.416 239 R N -1.407 119.081 120.500 -0.020 0.000 1.052 239 R HA 0.233 4.573 4.340 -0.000 0.000 0.427 239 R C 0.197 176.482 176.300 -0.025 0.000 1.365 239 R CA 2.210 58.296 56.100 -0.024 0.000 1.346 239 R CB -0.939 29.348 30.300 -0.022 0.000 3.713 239 R HN 2.477 nan 8.270 nan 0.000 0.503 240 A N 4.009 126.811 122.820 -0.031 0.000 2.602 240 A HA 0.804 5.124 4.320 -0.000 0.000 0.290 240 A C -2.559 174.994 177.584 -0.051 0.000 1.114 240 A CA -0.731 51.284 52.037 -0.036 0.000 0.683 240 A CB 1.831 20.812 19.000 -0.032 0.000 1.281 240 A HN 0.574 nan 8.150 nan 0.000 0.416 241 P HA 0.601 nan 4.420 nan 0.000 0.216 241 P C 0.245 177.475 177.300 -0.117 0.000 1.866 241 P CA -0.535 62.519 63.100 -0.077 0.000 1.054 241 P CB 1.043 32.711 31.700 -0.054 0.000 1.821 242 R N 1.012 121.403 120.500 -0.182 0.000 2.632 242 R HA -0.234 4.106 4.340 -0.000 0.000 0.149 242 R C 1.378 177.589 176.300 -0.149 0.000 0.895 242 R CA 2.882 58.798 56.100 -0.306 0.000 1.623 242 R CB -2.040 28.047 30.300 -0.356 0.000 0.572 242 R HN 0.554 nan 8.270 nan 0.000 0.671 243 G N -0.536 108.203 108.800 -0.102 0.000 2.183 243 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.168 243 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.168 243 G C -0.412 174.467 174.900 -0.037 0.000 1.008 243 G CA 0.506 45.577 45.100 -0.049 0.000 0.677 243 G HN 0.536 nan 8.290 nan 0.000 0.498 244 R N -0.606 119.859 120.500 -0.058 0.000 1.082 244 R HA -0.104 4.236 4.340 -0.000 0.000 0.424 244 R C -3.172 173.130 176.300 0.004 0.000 1.359 244 R CA 1.237 57.319 56.100 -0.029 0.000 1.252 244 R CB -1.006 29.285 30.300 -0.014 0.000 3.555 244 R HN 0.343 nan 8.270 nan 0.000 0.502 245 P HA 0.453 nan 4.420 nan 0.000 0.311 245 P C -2.661 174.686 177.300 0.078 0.000 1.419 245 P CA -1.748 61.368 63.100 0.026 0.000 1.121 245 P CB 1.367 33.089 31.700 0.037 0.000 1.471 246 P HA 0.105 nan 4.420 nan 0.000 0.255 246 P C -0.853 176.585 177.300 0.230 0.000 1.123 246 P CA 1.319 64.538 63.100 0.198 0.000 0.766 246 P CB -0.253 31.523 31.700 0.127 0.000 0.705 247 A N 2.839 125.840 122.820 0.302 0.000 2.569 247 A HA 0.746 5.066 4.320 -0.000 0.000 0.290 247 A C -0.170 177.149 177.584 -0.441 0.000 1.136 247 A CA -0.324 51.658 52.037 -0.091 0.000 0.710 247 A CB 1.419 20.360 19.000 -0.099 0.000 1.303 247 A HN 0.442 nan 8.150 nan 0.000 0.413 248 S N 0.004 115.283 115.700 -0.702 0.000 2.690 248 S HA 0.614 5.084 4.470 -0.000 0.000 0.291 248 S C -2.124 171.851 174.600 -1.041 0.000 1.138 248 S CA -1.161 56.517 58.200 -0.869 0.000 1.013 248 S CB 1.203 63.644 63.200 -1.265 0.000 1.053 248 S HN 0.302 nan 8.310 nan 0.000 0.539 249 P HA -0.143 nan 4.420 nan 0.000 0.219 249 P C 0.561 177.173 177.300 -1.146 0.000 1.149 249 P CA 1.694 63.949 63.100 -1.409 0.000 0.835 249 P CB -0.029 30.656 31.700 -1.691 0.000 0.778 250 W N -2.878 118.158 121.300 -0.440 0.000 3.211 250 W HA 0.396 5.056 4.660 0.000 0.000 0.292 250 W C 1.513 177.867 176.519 -0.274 0.000 1.268 250 W CA 0.731 57.929 57.345 -0.246 0.000 1.702 250 W CB -0.229 29.227 29.460 -0.007 0.000 1.092 250 W HN 0.150 nan 8.180 nan 0.000 0.643 251 G N 0.574 109.169 108.800 -0.341 0.000 2.659 251 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.202 251 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.202 251 G C 0.143 174.963 174.900 -0.133 0.000 1.186 251 G CA -0.248 44.731 45.100 -0.202 0.000 0.783 251 G HN 0.143 nan 8.290 nan 0.000 0.521 252 W N 3.361 124.717 121.300 0.094 0.000 2.409 252 W HA 0.447 5.107 4.660 0.000 0.000 0.338 252 W C 0.299 176.864 176.519 0.077 0.000 1.273 252 W CA -0.110 57.281 57.345 0.076 0.000 1.299 252 W CB -0.322 29.184 29.460 0.077 0.000 1.192 252 W HN 0.462 nan 8.180 nan 0.000 0.565 253 Q N 1.810 121.785 119.800 0.292 0.000 2.349 253 Q HA -0.033 4.307 4.340 -0.000 0.000 0.287 253 Q C 0.914 177.102 176.000 0.313 0.000 1.044 253 Q CA 0.576 56.503 55.803 0.207 0.000 0.918 253 Q CB 0.600 29.436 28.738 0.163 0.000 1.242 253 Q HN 0.551 nan 8.270 nan 0.000 0.405 254 T N 1.017 115.699 114.554 0.212 0.000 3.092 254 T HA 0.059 4.409 4.350 -0.000 0.000 0.258 254 T C -0.394 174.423 174.700 0.195 0.000 1.031 254 T CA 0.001 62.259 62.100 0.263 0.000 0.925 254 T CB 0.271 69.250 68.868 0.185 0.000 1.036 254 T HN 0.202 nan 8.240 nan 0.000 0.544 255 K N 0.900 121.391 120.400 0.152 0.000 2.425 255 K HA 0.501 4.821 4.320 -0.000 0.000 0.259 255 K C 1.109 177.766 176.600 0.095 0.000 0.978 255 K CA -0.008 56.345 56.287 0.110 0.000 0.883 255 K CB 1.180 33.732 32.500 0.086 0.000 1.110 255 K HN 0.167 nan 8.250 nan 0.000 0.436 256 G N 2.473 111.323 108.800 0.083 0.000 2.530 256 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.247 256 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.247 256 G C 0.337 175.276 174.900 0.064 0.000 1.067 256 G CA 0.293 45.431 45.100 0.064 0.000 0.650 256 G HN 0.563 nan 8.290 nan 0.000 0.531 257 L N 2.225 123.500 121.223 0.086 0.000 2.791 257 L HA 0.211 4.551 4.340 -0.000 0.000 0.276 257 L C 0.742 177.646 176.870 0.056 0.000 1.136 257 L CA 0.920 55.809 54.840 0.081 0.000 1.008 257 L CB -0.567 41.567 42.059 0.125 0.000 1.348 257 L HN 0.370 nan 8.230 nan 0.000 0.476 258 K N 3.605 124.022 120.400 0.027 0.000 2.469 258 K HA -0.013 4.307 4.320 -0.000 0.000 0.274 258 K C 0.831 177.413 176.600 -0.029 0.000 0.983 258 K CA 0.303 56.590 56.287 0.000 0.000 0.974 258 K CB 0.828 33.325 32.500 -0.005 0.000 0.913 258 K HN 0.634 nan 8.250 nan 0.000 0.493 259 T N 1.345 115.865 114.554 -0.056 0.000 2.958 259 T HA 0.023 4.373 4.350 -0.000 0.000 0.256 259 T C -0.218 174.420 174.700 -0.103 0.000 0.983 259 T CA -0.162 61.874 62.100 -0.106 0.000 0.924 259 T CB 0.268 69.036 68.868 -0.167 0.000 1.136 259 T HN 0.614 nan 8.240 nan 0.000 0.506 260 R N 2.187 122.642 120.500 -0.075 0.000 2.590 260 R HA 0.303 4.643 4.340 -0.000 0.000 0.274 260 R C -0.023 176.237 176.300 -0.068 0.000 1.061 260 R CA -0.249 55.808 56.100 -0.072 0.000 1.081 260 R CB 0.249 30.516 30.300 -0.056 0.000 0.984 260 R HN -0.030 nan 8.270 nan 0.000 0.448 261 K N 2.486 122.843 120.400 -0.071 0.000 2.524 261 K HA -0.092 4.228 4.320 -0.000 0.000 0.279 261 K C 0.362 176.927 176.600 -0.059 0.000 0.993 261 K CA 0.273 56.521 56.287 -0.066 0.000 1.030 261 K CB 0.519 32.980 32.500 -0.065 0.000 0.891 261 K HN 0.706 nan 8.250 nan 0.000 0.488 262 R N 3.079 123.547 120.500 -0.053 0.000 2.056 262 R HA -0.073 4.267 4.340 -0.000 0.000 0.227 262 R C 2.031 178.297 176.300 -0.057 0.000 1.149 262 R CA 1.439 57.509 56.100 -0.050 0.000 0.937 262 R CB -0.204 30.072 30.300 -0.041 0.000 0.835 262 R HN 0.581 nan 8.270 nan 0.000 0.430 263 R N 1.538 122.005 120.500 -0.055 0.000 2.241 263 R HA -0.038 4.302 4.340 -0.000 0.000 0.224 263 R C 0.597 176.854 176.300 -0.072 0.000 1.101 263 R CA 0.269 56.333 56.100 -0.060 0.000 0.995 263 R CB -0.260 30.010 30.300 -0.050 0.000 0.870 263 R HN 0.128 nan 8.270 nan 0.000 0.463 264 K N 2.087 122.444 120.400 -0.072 0.000 2.572 264 K HA -0.120 4.200 4.320 -0.000 0.000 0.273 264 K C -1.385 175.151 176.600 -0.107 0.000 0.990 264 K CA -0.464 55.776 56.287 -0.079 0.000 1.097 264 K CB 0.664 33.120 32.500 -0.074 0.000 0.819 264 K HN -0.089 nan 8.250 nan 0.000 0.482 265 P HA -0.164 nan 4.420 nan 0.000 0.215 265 P C 1.128 178.275 177.300 -0.254 0.000 1.157 265 P CA 1.248 64.254 63.100 -0.156 0.000 0.863 265 P CB 0.017 31.655 31.700 -0.102 0.000 0.787 266 S N -0.630 114.963 115.700 -0.177 0.000 2.512 266 S HA -0.068 4.402 4.470 -0.000 0.000 0.253 266 S C 1.161 175.606 174.600 -0.258 0.000 0.984 266 S CA 0.512 58.610 58.200 -0.171 0.000 0.962 266 S CB -0.851 62.324 63.200 -0.042 0.000 0.747 266 S HN 0.201 nan 8.310 nan 0.000 0.525 267 S N 0.264 115.802 115.700 -0.269 0.000 2.602 267 S HA 0.344 4.814 4.470 -0.000 0.000 0.257 267 S C 0.976 175.332 174.600 -0.406 0.000 1.250 267 S CA -0.183 57.878 58.200 -0.232 0.000 0.986 267 S CB 0.050 63.148 63.200 -0.170 0.000 1.040 267 S HN 0.615 nan 8.310 nan 0.000 0.562 268 R N -1.553 118.786 120.500 -0.268 0.000 3.953 268 R HA -0.185 4.155 4.340 -0.000 0.000 0.448 268 R C 0.067 176.289 176.300 -0.130 0.000 1.016 268 R CA 1.643 57.580 56.100 -0.271 0.000 1.398 268 R CB -1.591 28.454 30.300 -0.426 0.000 2.021 268 R HN 0.461 nan 8.270 nan 0.000 0.538 269 F N -0.430 119.445 119.950 -0.124 0.000 2.789 269 F HA 0.322 4.849 4.527 -0.000 0.000 0.320 269 F C 0.814 176.535 175.800 -0.132 0.000 1.079 269 F CA -0.858 57.031 58.000 -0.186 0.000 1.205 269 F CB 0.296 39.155 39.000 -0.234 0.000 1.046 269 F HN -0.129 nan 8.300 nan 0.000 0.586 270 I N 0.191 120.800 120.570 0.066 0.000 2.783 270 I HA 0.486 4.656 4.170 -0.000 0.000 0.312 270 I C 0.022 176.144 176.117 0.007 0.000 0.988 270 I CA -1.794 59.521 61.300 0.024 0.000 1.182 270 I CB 0.731 38.730 38.000 -0.001 0.000 1.368 270 I HN 0.126 nan 8.210 nan 0.000 0.511 271 I N 0.507 121.079 120.570 0.004 0.000 2.739 271 I HA 0.784 4.954 4.170 -0.000 0.000 0.289 271 I C -0.383 175.735 176.117 0.001 0.000 1.721 271 I CA -0.168 61.132 61.300 0.001 0.000 0.770 271 I CB -0.195 37.808 38.000 0.005 0.000 1.821 271 I HN 1.027 nan 8.210 nan 0.000 0.536 272 A N 1.335 124.154 122.820 -0.001 0.000 5.201 272 A HA 0.872 5.192 4.320 -0.000 0.000 0.182 272 A C 0.010 177.594 177.584 0.000 0.000 0.975 272 A CA 0.236 52.273 52.037 0.001 0.000 0.842 272 A CB 0.150 19.152 19.000 0.004 0.000 1.983 272 A HN 2.058 nan 8.150 nan 0.000 0.986 273 R N -2.609 117.892 120.500 0.003 0.000 1.276 273 R HA 0.545 4.885 4.340 -0.000 0.000 0.419 273 R C -0.035 176.268 176.300 0.005 0.000 1.212 273 R CA 1.804 57.906 56.100 0.004 0.000 0.628 273 R CB -2.759 27.541 30.300 0.001 0.000 2.462 273 R HN 2.712 nan 8.270 nan 0.000 0.508 274 R N -1.242 119.262 120.500 0.007 0.000 2.526 274 R HA 0.801 5.141 4.340 -0.000 0.000 0.346 274 R C 0.854 177.160 176.300 0.010 0.000 0.926 274 R CA 2.115 58.220 56.100 0.008 0.000 1.147 274 R CB -0.514 29.791 30.300 0.008 0.000 1.629 274 R HN 2.595 nan 8.270 nan 0.000 0.516 275 K N 0.000 120.407 120.400 0.011 0.000 2.780 275 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 275 K CA 0.000 nan 56.287 nan 0.000 0.838 275 K CB 0.000 nan 32.500 nan 0.000 1.064 275 K HN 0.000 nan 8.250 nan 0.000 0.543