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 1sw2_1_A DATA FIRST_RESID 6 DATA SEQUENCE ERVVIGSKPF NEQYILANMI AILLEENGYK AEVKEGLGGT LVNYEALKRN DATA SEQUENCE DIQLYVEYTG TAYNVILRKQ PPELWDQQYI FDEVKKGLLE ADGVVVAAKL DATA SEQUENCE GFRDDYALAV RADWAEENGV EKISDLAEFA DQLVFGSDPE FASRPDGLPQ DATA SEQUENCE IKKVYGFEFK EVKQMEPTLM YEAIKNKQVD VIPAYTTDSR VDLFNLKILE DATA SEQUENCE DDKGALPPYD AIIIVNGNTA KDEKLISVLK LLEDRIDTDT MRALNYQYDV DATA SEQUENCE EKKDAREIAM SFLKEQGLVK 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.646 176.600 0.077 0.000 1.382 6 E CA 0.000 56.430 56.400 0.050 0.000 0.976 6 E CB 0.000 29.719 29.700 0.032 0.000 0.812 7 R N 1.199 121.734 120.500 0.059 0.000 2.357 7 R HA 0.414 4.746 4.340 -0.013 0.000 0.296 7 R C -0.868 175.466 176.300 0.057 0.000 1.052 7 R CA -0.146 55.991 56.100 0.063 0.000 0.988 7 R CB 1.517 31.842 30.300 0.042 0.000 1.025 7 R HN 0.074 nan 8.270 nan 0.000 0.469 8 V N 5.367 125.314 119.914 0.056 0.000 2.334 8 V HA 0.189 4.301 4.120 -0.013 0.000 0.267 8 V C -0.230 175.871 176.094 0.011 0.000 1.040 8 V CA -0.622 61.686 62.300 0.013 0.000 0.866 8 V CB 1.222 33.020 31.823 -0.042 0.000 1.019 8 V HN 0.469 nan 8.190 nan 0.000 0.468 9 V N 6.985 126.905 119.914 0.010 0.000 2.465 9 V HA 0.436 4.549 4.120 -0.013 0.000 0.279 9 V C 0.050 176.154 176.094 0.017 0.000 1.045 9 V CA -0.285 62.023 62.300 0.014 0.000 0.938 9 V CB 1.485 33.315 31.823 0.011 0.000 0.986 9 V HN 0.656 nan 8.190 nan 0.000 0.467 10 I N 3.957 124.541 120.570 0.024 0.000 2.362 10 I HA 0.532 4.695 4.170 -0.013 0.000 0.289 10 I C 0.978 177.125 176.117 0.049 0.000 0.994 10 I CA -0.152 61.173 61.300 0.041 0.000 1.158 10 I CB 1.579 39.598 38.000 0.032 0.000 1.315 10 I HN 0.722 nan 8.210 nan 0.000 0.451 11 G N 3.494 112.338 108.800 0.075 0.000 2.616 11 G HA2 0.517 4.469 3.960 -0.013 0.000 0.268 11 G HA3 0.517 4.469 3.960 -0.013 0.000 0.268 11 G C -0.550 174.376 174.900 0.042 0.000 1.213 11 G CA -0.193 44.917 45.100 0.017 0.000 0.926 11 G HN 0.605 nan 8.290 nan 0.000 0.523 12 S N -1.116 114.571 115.700 -0.021 0.000 2.556 12 S HA 0.428 4.890 4.470 -0.013 0.000 0.280 12 S C -0.753 173.816 174.600 -0.051 0.000 1.141 12 S CA -0.872 57.317 58.200 -0.019 0.000 0.883 12 S CB 1.311 64.523 63.200 0.019 0.000 1.103 12 S HN 0.645 nan 8.310 nan 0.000 0.453 13 K N 2.328 122.671 120.400 -0.096 0.000 2.107 13 K HA 0.448 4.760 4.320 -0.013 0.000 0.251 13 K C -2.443 174.063 176.600 -0.158 0.000 1.012 13 K CA -2.201 54.069 56.287 -0.029 0.000 0.920 13 K CB 0.445 33.030 32.500 0.142 0.000 1.033 13 K HN 0.459 nan 8.250 nan 0.000 0.478 14 P HA 0.169 nan 4.420 nan 0.000 0.219 14 P C -1.444 175.948 177.300 0.154 0.000 1.847 14 P CA -0.191 63.001 63.100 0.152 0.000 1.059 14 P CB -0.525 31.339 31.700 0.274 0.000 1.900 15 F N -0.610 118.996 119.950 -0.573 0.000 2.807 15 F HA 0.397 4.915 4.527 -0.014 0.000 0.316 15 F C 1.022 176.379 175.800 -0.739 0.000 1.162 15 F CA -1.288 56.446 58.000 -0.443 0.000 0.910 15 F CB -0.213 38.709 39.000 -0.129 0.000 1.314 15 F HN -0.107 nan 8.300 nan 0.000 0.454 16 N N 1.045 119.648 118.700 -0.162 0.000 2.055 16 N HA -0.366 4.366 4.740 -0.013 0.000 0.200 16 N C 1.201 176.458 175.510 -0.421 0.000 1.037 16 N CA 2.399 55.244 53.050 -0.341 0.000 0.881 16 N CB -1.108 37.370 38.487 -0.014 0.000 1.075 16 N HN 0.911 nan 8.380 nan 0.000 0.470 17 E N -0.263 119.821 120.200 -0.193 0.000 2.204 17 E HA -0.212 4.131 4.350 -0.013 0.000 0.195 17 E C 1.649 178.098 176.600 -0.250 0.000 0.990 17 E CA 0.912 57.207 56.400 -0.174 0.000 0.821 17 E CB -0.275 29.422 29.700 -0.004 0.000 0.750 17 E HN 0.457 nan 8.360 nan 0.000 0.477 18 Q N 0.215 119.696 119.800 -0.531 0.000 2.046 18 Q HA -0.143 4.189 4.340 -0.013 0.000 0.200 18 Q C 2.005 177.815 176.000 -0.316 0.000 0.975 18 Q CA 1.449 56.947 55.803 -0.508 0.000 0.836 18 Q CB -0.397 27.824 28.738 -0.862 0.000 0.896 18 Q HN 0.500 nan 8.270 nan 0.000 0.428 19 Y N 0.552 120.683 120.300 -0.282 0.000 2.181 19 Y HA -0.122 4.421 4.550 -0.012 0.000 0.288 19 Y C 2.275 178.063 175.900 -0.187 0.000 1.146 19 Y CA 0.389 58.353 58.100 -0.226 0.000 1.164 19 Y CB -0.788 37.487 38.460 -0.307 0.000 0.982 19 Y HN 0.041 nan 8.280 nan 0.000 0.515 20 I N -0.664 119.847 120.570 -0.099 0.000 2.202 20 I HA -0.272 3.891 4.170 -0.013 0.000 0.242 20 I C 2.142 178.228 176.117 -0.051 0.000 1.091 20 I CA 1.269 62.521 61.300 -0.080 0.000 1.368 20 I CB -0.488 37.430 38.000 -0.136 0.000 1.058 20 I HN 0.151 nan 8.210 nan 0.000 0.410 21 L N 0.409 121.593 121.223 -0.065 0.000 2.093 21 L HA -0.140 4.192 4.340 -0.013 0.000 0.208 21 L C 2.834 179.702 176.870 -0.003 0.000 1.085 21 L CA 1.168 55.993 54.840 -0.025 0.000 0.755 21 L CB -0.673 41.387 42.059 0.001 0.000 0.904 21 L HN 0.221 nan 8.230 nan 0.000 0.435 22 A N 0.385 123.203 122.820 -0.005 0.000 1.902 22 A HA -0.238 4.075 4.320 -0.013 0.000 0.217 22 A C 2.005 179.605 177.584 0.026 0.000 1.181 22 A CA 2.239 54.286 52.037 0.018 0.000 0.623 22 A CB -0.739 18.280 19.000 0.032 0.000 0.818 22 A HN 0.459 nan 8.150 nan 0.000 0.443 23 N N -1.051 117.667 118.700 0.030 0.000 2.188 23 N HA -0.074 4.658 4.740 -0.013 0.000 0.184 23 N C 1.787 177.323 175.510 0.043 0.000 1.018 23 N CA 1.430 54.502 53.050 0.037 0.000 0.858 23 N CB -0.238 38.273 38.487 0.040 0.000 0.989 23 N HN 0.534 nan 8.380 nan 0.000 0.426 24 M N 0.209 119.836 119.600 0.044 0.000 2.159 24 M HA -0.117 4.356 4.480 -0.013 0.000 0.263 24 M C 1.492 177.828 176.300 0.061 0.000 1.063 24 M CA 1.493 56.834 55.300 0.068 0.000 1.110 24 M CB -0.031 32.613 32.600 0.073 0.000 1.374 24 M HN 0.169 nan 8.290 nan 0.000 0.411 25 I N -0.099 120.495 120.570 0.039 0.000 2.353 25 I HA -0.191 3.971 4.170 -0.013 0.000 0.248 25 I C 2.563 178.693 176.117 0.021 0.000 1.119 25 I CA 0.996 62.310 61.300 0.024 0.000 1.417 25 I CB -0.533 37.469 38.000 0.003 0.000 1.078 25 I HN 0.307 nan 8.210 nan 0.000 0.421 26 A N 1.008 123.845 122.820 0.028 0.000 1.902 26 A HA -0.148 4.165 4.320 -0.013 0.000 0.217 26 A C 2.286 179.898 177.584 0.046 0.000 1.181 26 A CA 1.463 53.519 52.037 0.033 0.000 0.623 26 A CB -0.741 18.279 19.000 0.034 0.000 0.818 26 A HN 0.372 nan 8.150 nan 0.000 0.443 27 I N -0.628 119.971 120.570 0.049 0.000 2.252 27 I HA -0.211 3.951 4.170 -0.013 0.000 0.245 27 I C 2.435 178.587 176.117 0.058 0.000 1.102 27 I CA 0.859 62.191 61.300 0.053 0.000 1.385 27 I CB -0.270 37.764 38.000 0.056 0.000 1.064 27 I HN 0.289 nan 8.210 nan 0.000 0.414 28 L N 0.264 121.521 121.223 0.057 0.000 2.042 28 L HA -0.244 4.089 4.340 -0.013 0.000 0.210 28 L C 2.562 179.476 176.870 0.073 0.000 1.076 28 L CA 1.549 56.424 54.840 0.058 0.000 0.749 28 L CB -0.316 41.773 42.059 0.051 0.000 0.893 28 L HN 0.290 nan 8.230 nan 0.000 0.432 29 L N -0.734 120.529 121.223 0.066 0.000 2.046 29 L HA -0.231 4.102 4.340 -0.013 0.000 0.208 29 L C 2.492 179.480 176.870 0.197 0.000 1.077 29 L CA 1.336 56.241 54.840 0.108 0.000 0.747 29 L CB -0.422 41.646 42.059 0.015 0.000 0.896 29 L HN 0.306 nan 8.230 nan 0.000 0.432 30 E N -0.405 119.869 120.200 0.124 0.000 2.150 30 E HA -0.188 4.154 4.350 -0.013 0.000 0.193 30 E C 1.987 178.634 176.600 0.079 0.000 0.985 30 E CA 0.613 57.075 56.400 0.103 0.000 0.814 30 E CB 0.068 29.811 29.700 0.071 0.000 0.752 30 E HN 0.404 nan 8.360 nan 0.000 0.466 31 E N 0.639 120.882 120.200 0.072 0.000 2.268 31 E HA -0.079 4.264 4.350 -0.013 0.000 0.195 31 E C 1.077 177.712 176.600 0.059 0.000 0.995 31 E CA 0.560 56.992 56.400 0.054 0.000 0.836 31 E CB -0.036 29.692 29.700 0.046 0.000 0.763 31 E HN 0.265 nan 8.360 nan 0.000 0.491 32 N N -0.485 118.274 118.700 0.099 0.000 2.235 32 N HA 0.062 4.795 4.740 -0.013 0.000 0.209 32 N C 0.630 176.172 175.510 0.054 0.000 1.122 32 N CA 0.598 53.711 53.050 0.104 0.000 0.845 32 N CB 1.514 40.101 38.487 0.167 0.000 1.004 32 N HN 0.168 nan 8.380 nan 0.000 0.499 33 G N 0.633 109.447 108.800 0.023 0.000 2.144 33 G HA2 -0.247 3.705 3.960 -0.013 0.000 0.218 33 G HA3 -0.247 3.705 3.960 -0.013 0.000 0.218 33 G C -0.488 174.291 174.900 -0.201 0.000 0.988 33 G CA -0.319 44.720 45.100 -0.101 0.000 0.659 33 G HN 0.305 nan 8.290 nan 0.000 0.522 34 Y N 0.968 121.273 120.300 0.008 0.000 2.352 34 Y HA 0.568 5.111 4.550 -0.012 0.000 0.326 34 Y C 1.067 176.972 175.900 0.009 0.000 1.166 34 Y CA -0.702 57.403 58.100 0.008 0.000 1.182 34 Y CB 1.005 39.471 38.460 0.010 0.000 1.216 34 Y HN -0.061 nan 8.280 nan 0.000 0.474 35 K N 2.176 122.669 120.400 0.154 0.000 2.276 35 K HA 0.682 4.995 4.320 -0.013 0.000 0.283 35 K C -0.664 176.004 176.600 0.113 0.000 1.044 35 K CA -0.385 55.963 56.287 0.102 0.000 0.944 35 K CB 1.097 33.635 32.500 0.064 0.000 1.012 35 K HN 0.701 nan 8.250 nan 0.000 0.472 36 A N 2.526 125.394 122.820 0.080 0.000 2.413 36 A HA 0.484 4.796 4.320 -0.013 0.000 0.307 36 A C -1.110 176.498 177.584 0.040 0.000 1.087 36 A CA -0.666 51.405 52.037 0.056 0.000 0.750 36 A CB 1.594 20.624 19.000 0.049 0.000 1.296 36 A HN 0.807 nan 8.150 nan 0.000 0.423 37 E N 1.028 121.247 120.200 0.031 0.000 2.292 37 E HA 0.567 4.909 4.350 -0.013 0.000 0.272 37 E C -1.893 174.721 176.600 0.023 0.000 0.881 37 E CA -0.542 55.873 56.400 0.025 0.000 0.754 37 E CB 2.135 31.848 29.700 0.021 0.000 1.201 37 E HN 0.414 nan 8.360 nan 0.000 0.425 38 V N 4.468 124.396 119.914 0.023 0.000 2.394 38 V HA 0.304 4.416 4.120 -0.013 0.000 0.282 38 V C -0.062 176.046 176.094 0.023 0.000 1.031 38 V CA -0.682 61.634 62.300 0.027 0.000 0.881 38 V CB 1.436 33.279 31.823 0.032 0.000 0.982 38 V HN 0.578 nan 8.190 nan 0.000 0.451 39 K N 3.893 124.308 120.400 0.025 0.000 2.231 39 K HA 0.321 4.633 4.320 -0.013 0.000 0.255 39 K C -0.218 176.407 176.600 0.042 0.000 1.108 39 K CA -0.380 55.920 56.287 0.021 0.000 0.997 39 K CB 0.748 33.254 32.500 0.010 0.000 1.549 39 K HN 0.656 nan 8.250 nan 0.000 0.419 40 E N 0.424 120.652 120.200 0.046 0.000 2.480 40 E HA 0.007 4.350 4.350 -0.013 0.000 0.258 40 E C 0.801 177.481 176.600 0.134 0.000 0.984 40 E CA 0.845 57.307 56.400 0.103 0.000 0.930 40 E CB 0.398 30.061 29.700 -0.063 0.000 0.936 40 E HN 0.684 nan 8.360 nan 0.000 0.466 41 G N 4.096 113.051 108.800 0.258 0.000 2.338 41 G HA2 -0.274 3.678 3.960 -0.013 0.000 0.296 41 G HA3 -0.274 3.678 3.960 -0.013 0.000 0.296 41 G C 0.623 175.583 174.900 0.101 0.000 1.040 41 G CA 0.225 45.456 45.100 0.219 0.000 1.004 41 G HN 0.539 nan 8.290 nan 0.000 0.509 42 L N -0.766 120.488 121.223 0.052 0.000 2.042 42 L HA 0.251 4.584 4.340 -0.013 0.000 0.210 42 L C 1.365 178.244 176.870 0.016 0.000 1.076 42 L CA 3.428 58.276 54.840 0.013 0.000 0.749 42 L CB -0.710 41.331 42.059 -0.030 0.000 0.893 42 L HN 1.196 nan 8.230 nan 0.000 0.432 43 G N -2.736 106.077 108.800 0.021 0.000 2.360 43 G HA2 0.339 4.292 3.960 -0.013 0.000 0.276 43 G HA3 0.339 4.292 3.960 -0.013 0.000 0.276 43 G C -0.352 174.582 174.900 0.057 0.000 1.256 43 G CA -0.250 44.875 45.100 0.041 0.000 0.890 43 G HN 0.462 nan 8.290 nan 0.000 0.486 44 G N -1.546 107.298 108.800 0.074 0.000 2.508 44 G HA2 0.485 4.437 3.960 -0.013 0.000 0.278 44 G HA3 0.485 4.437 3.960 -0.013 0.000 0.278 44 G C 1.545 176.499 174.900 0.089 0.000 1.389 44 G CA 1.514 46.682 45.100 0.114 0.000 1.050 44 G HN 1.593 nan 8.290 nan 0.000 0.522 45 T N -1.172 113.468 114.554 0.143 0.000 2.652 45 T HA -0.136 4.207 4.350 -0.013 0.000 0.267 45 T C 2.346 177.120 174.700 0.123 0.000 1.039 45 T CA 1.737 63.934 62.100 0.163 0.000 1.153 45 T CB -0.412 68.593 68.868 0.228 0.000 0.863 45 T HN 0.199 nan 8.240 nan 0.000 0.428 46 L N 0.480 121.769 121.223 0.110 0.000 2.240 46 L HA 0.060 4.392 4.340 -0.013 0.000 0.211 46 L C 2.912 179.839 176.870 0.095 0.000 1.106 46 L CA 0.426 55.340 54.840 0.123 0.000 0.793 46 L CB -0.319 41.795 42.059 0.091 0.000 0.927 46 L HN 0.217 nan 8.230 nan 0.000 0.446 47 V N 0.030 119.971 119.914 0.044 0.000 2.358 47 V HA -0.266 3.847 4.120 -0.013 0.000 0.246 47 V C 2.210 178.275 176.094 -0.049 0.000 1.047 47 V CA 1.702 64.006 62.300 0.007 0.000 1.035 47 V CB -0.562 31.265 31.823 0.007 0.000 0.658 47 V HN 0.514 nan 8.190 nan 0.000 0.452 48 N N -0.864 117.753 118.700 -0.137 0.000 2.142 48 N HA -0.197 4.535 4.740 -0.013 0.000 0.186 48 N C 1.880 177.226 175.510 -0.274 0.000 1.023 48 N CA 1.765 54.587 53.050 -0.381 0.000 0.852 48 N CB -0.235 37.718 38.487 -0.890 0.000 0.998 48 N HN 0.627 nan 8.380 nan 0.000 0.424 49 Y N 2.181 122.392 120.300 -0.149 0.000 2.242 49 Y HA -0.121 4.421 4.550 -0.013 0.000 0.291 49 Y C 2.266 178.191 175.900 0.041 0.000 1.137 49 Y CA 1.266 59.413 58.100 0.078 0.000 1.181 49 Y CB 0.182 38.724 38.460 0.137 0.000 0.989 49 Y HN -0.023 nan 8.280 nan 0.000 0.527 50 E N 0.122 120.347 120.200 0.042 0.000 2.107 50 E HA -0.156 4.186 4.350 -0.013 0.000 0.191 50 E C 2.369 178.924 176.600 -0.075 0.000 0.982 50 E CA 0.925 57.311 56.400 -0.023 0.000 0.809 50 E CB -0.556 29.163 29.700 0.033 0.000 0.756 50 E HN 0.572 nan 8.360 nan 0.000 0.459 51 A N 1.429 124.206 122.820 -0.071 0.000 1.908 51 A HA -0.178 4.135 4.320 -0.013 0.000 0.218 51 A C 2.262 179.795 177.584 -0.084 0.000 1.181 51 A CA 1.333 53.327 52.037 -0.072 0.000 0.627 51 A CB -0.611 18.342 19.000 -0.079 0.000 0.818 51 A HN 0.240 nan 8.150 nan 0.000 0.445 52 L N -0.257 120.899 121.223 -0.112 0.000 2.017 52 L HA -0.132 4.200 4.340 -0.013 0.000 0.208 52 L C 2.258 179.030 176.870 -0.164 0.000 1.073 52 L CA 2.361 57.139 54.840 -0.104 0.000 0.745 52 L CB -0.554 41.472 42.059 -0.054 0.000 0.894 52 L HN 0.343 nan 8.230 nan 0.000 0.432 53 K N -0.811 119.428 120.400 -0.268 0.000 2.074 53 K HA -0.187 4.125 4.320 -0.013 0.000 0.209 53 K C 2.187 178.722 176.600 -0.109 0.000 1.048 53 K CA 1.739 57.899 56.287 -0.211 0.000 0.926 53 K CB -0.213 32.156 32.500 -0.219 0.000 0.713 53 K HN 0.284 nan 8.250 nan 0.000 0.444 54 R N 0.272 120.720 120.500 -0.086 0.000 2.280 54 R HA -0.018 4.315 4.340 -0.013 0.000 0.207 54 R C 0.529 176.804 176.300 -0.041 0.000 1.043 54 R CA 0.477 56.546 56.100 -0.051 0.000 1.006 54 R CB -0.298 29.978 30.300 -0.040 0.000 0.885 54 R HN 0.405 nan 8.270 nan 0.000 0.467 55 N N 0.154 118.824 118.700 -0.049 0.000 2.800 55 N HA -0.197 4.535 4.740 -0.013 0.000 0.250 55 N C -0.258 175.239 175.510 -0.023 0.000 1.078 55 N CA 0.411 53.441 53.050 -0.033 0.000 0.804 55 N CB -0.477 37.995 38.487 -0.025 0.000 1.135 55 N HN 0.201 nan 8.380 nan 0.000 0.565 56 D N 0.368 120.752 120.400 -0.026 0.000 2.178 56 D HA 0.020 4.653 4.640 -0.013 0.000 0.201 56 D C 1.238 177.529 176.300 -0.014 0.000 0.980 56 D CA 1.556 55.545 54.000 -0.019 0.000 0.842 56 D CB 0.117 40.904 40.800 -0.022 0.000 0.948 56 D HN 0.689 nan 8.370 nan 0.000 0.472 57 I N -3.057 117.503 120.570 -0.017 0.000 2.892 57 I HA 0.391 4.553 4.170 -0.013 0.000 0.306 57 I C 0.202 176.321 176.117 0.002 0.000 1.078 57 I CA -0.845 60.454 61.300 -0.001 0.000 1.032 57 I CB 2.238 40.241 38.000 0.006 0.000 1.229 57 I HN -0.453 nan 8.210 nan 0.000 0.435 58 Q N 2.840 122.646 119.800 0.009 0.000 2.350 58 Q HA 0.463 4.796 4.340 -0.013 0.000 0.225 58 Q C -0.631 175.371 176.000 0.003 0.000 0.878 58 Q CA 0.451 56.251 55.803 -0.004 0.000 0.935 58 Q CB 0.735 29.462 28.738 -0.019 0.000 1.099 58 Q HN 0.699 nan 8.270 nan 0.000 0.527 59 L N -3.407 117.840 121.223 0.040 0.000 2.710 59 L HA 0.706 5.039 4.340 -0.013 0.000 0.260 59 L C -1.164 175.804 176.870 0.162 0.000 0.993 59 L CA -1.572 53.297 54.840 0.048 0.000 0.877 59 L CB 0.943 42.986 42.059 -0.027 0.000 1.461 59 L HN 0.028 nan 8.230 nan 0.000 0.413 60 Y N -1.157 119.119 120.300 -0.040 0.000 2.764 60 Y HA 0.853 5.394 4.550 -0.014 0.000 0.331 60 Y C -1.744 174.114 175.900 -0.071 0.000 1.280 60 Y CA -1.554 56.519 58.100 -0.044 0.000 1.065 60 Y CB 1.274 39.721 38.460 -0.022 0.000 1.319 60 Y HN 0.396 nan 8.280 nan 0.000 0.453 61 V N 2.513 122.346 119.914 -0.134 0.000 2.364 61 V HA 0.443 4.556 4.120 -0.013 0.000 0.272 61 V C -0.359 175.481 176.094 -0.424 0.000 1.036 61 V CA -0.100 62.014 62.300 -0.311 0.000 0.880 61 V CB 0.640 32.346 31.823 -0.196 0.000 0.991 61 V HN 0.726 nan 8.190 nan 0.000 0.460 62 E N 3.784 123.612 120.200 -0.620 0.000 2.334 62 E HA 0.616 4.958 4.350 -0.013 0.000 0.256 62 E C -1.710 174.471 176.600 -0.699 0.000 0.958 62 E CA -0.662 55.463 56.400 -0.457 0.000 0.821 62 E CB 1.630 31.121 29.700 -0.349 0.000 1.269 62 E HN 0.451 nan 8.360 nan 0.000 0.413 63 Y N -0.543 119.757 120.300 0.001 0.000 2.462 63 Y HA 0.202 4.744 4.550 -0.014 0.000 0.346 63 Y C 1.525 177.423 175.900 -0.004 0.000 0.976 63 Y CA -0.279 57.827 58.100 0.010 0.000 1.044 63 Y CB 2.049 40.580 38.460 0.118 0.000 1.230 63 Y HN 0.595 nan 8.280 nan 0.000 0.455 64 T N -1.872 112.724 114.554 0.069 0.000 2.684 64 T HA -0.190 4.152 4.350 -0.013 0.000 0.267 64 T C 2.061 176.735 174.700 -0.044 0.000 1.036 64 T CA 1.578 63.677 62.100 -0.002 0.000 1.148 64 T CB -0.807 68.066 68.868 0.009 0.000 0.863 64 T HN 0.897 nan 8.240 nan 0.000 0.436 65 G N 1.038 109.700 108.800 -0.231 0.000 2.418 65 G HA2 -0.159 3.793 3.960 -0.013 0.000 0.217 65 G HA3 -0.159 3.793 3.960 -0.013 0.000 0.217 65 G C 1.730 176.565 174.900 -0.109 0.000 1.158 65 G CA 1.364 46.170 45.100 -0.489 0.000 0.771 65 G HN 0.538 nan 8.290 nan 0.000 0.545 66 T N 1.728 116.371 114.554 0.149 0.000 2.674 66 T HA -0.023 4.319 4.350 -0.013 0.000 0.265 66 T C 2.848 177.623 174.700 0.125 0.000 1.039 66 T CA 1.663 63.918 62.100 0.257 0.000 1.150 66 T CB -0.488 68.594 68.868 0.356 0.000 0.864 66 T HN 0.373 nan 8.240 nan 0.000 0.427 67 A N 0.409 123.276 122.820 0.077 0.000 1.917 67 A HA -0.167 4.145 4.320 -0.013 0.000 0.219 67 A C 2.113 179.691 177.584 -0.010 0.000 1.182 67 A CA 1.885 53.907 52.037 -0.024 0.000 0.633 67 A CB -1.094 17.873 19.000 -0.055 0.000 0.819 67 A HN 0.633 nan 8.150 nan 0.000 0.448 68 Y N 0.733 120.992 120.300 -0.068 0.000 2.163 68 Y HA -0.196 4.354 4.550 0.001 0.000 0.288 68 Y C 2.103 178.004 175.900 0.002 0.000 1.136 68 Y CA 2.390 60.467 58.100 -0.038 0.000 1.147 68 Y CB -0.235 38.222 38.460 -0.005 0.000 0.987 68 Y HN 0.459 nan 8.280 nan 0.000 0.509 69 N N -1.402 117.401 118.700 0.172 0.000 2.368 69 N HA -0.040 4.692 4.740 -0.013 0.000 0.178 69 N C 1.548 177.079 175.510 0.035 0.000 1.021 69 N CA 1.113 54.241 53.050 0.130 0.000 0.875 69 N CB 0.027 38.633 38.487 0.197 0.000 1.020 69 N HN 0.107 nan 8.380 nan 0.000 0.433 70 V N 0.781 120.718 119.914 0.038 0.000 2.374 70 V HA 0.034 4.147 4.120 -0.013 0.000 0.241 70 V C 1.900 177.961 176.094 -0.056 0.000 1.034 70 V CA 1.109 63.418 62.300 0.015 0.000 1.037 70 V CB -0.278 31.583 31.823 0.062 0.000 0.682 70 V HN 0.219 nan 8.190 nan 0.000 0.463 71 I N -0.413 120.084 120.570 -0.121 0.000 2.235 71 I HA -0.120 4.042 4.170 -0.013 0.000 0.241 71 I C 2.105 178.089 176.117 -0.222 0.000 1.085 71 I CA 1.513 62.653 61.300 -0.268 0.000 1.378 71 I CB -0.123 37.558 38.000 -0.532 0.000 1.076 71 I HN 0.202 nan 8.210 nan 0.000 0.415 72 L N -0.331 120.769 121.223 -0.206 0.000 2.446 72 L HA 0.103 4.435 4.340 -0.013 0.000 0.219 72 L C 0.751 177.506 176.870 -0.190 0.000 1.116 72 L CA -0.041 54.679 54.840 -0.199 0.000 0.844 72 L CB -0.051 41.861 42.059 -0.245 0.000 0.970 72 L HN 0.229 nan 8.230 nan 0.000 0.457 73 R N 2.037 122.435 120.500 -0.171 0.000 3.251 73 R HA -0.159 4.174 4.340 -0.013 0.000 0.249 73 R C -0.410 175.776 176.300 -0.190 0.000 0.949 73 R CA 0.612 56.632 56.100 -0.133 0.000 0.645 73 R CB -1.467 28.787 30.300 -0.077 0.000 1.065 73 R HN 0.361 nan 8.270 nan 0.000 0.452 74 K N 0.651 120.822 120.400 -0.382 0.000 2.118 74 K HA 0.174 4.486 4.320 -0.013 0.000 0.264 74 K C 0.500 176.989 176.600 -0.184 0.000 1.000 74 K CA -0.544 55.468 56.287 -0.459 0.000 0.929 74 K CB 0.791 32.649 32.500 -1.071 0.000 1.021 74 K HN 0.208 nan 8.250 nan 0.000 0.463 75 Q N 2.426 122.210 119.800 -0.027 0.000 2.296 75 Q HA 0.144 4.476 4.340 -0.013 0.000 0.262 75 Q C -2.250 173.883 176.000 0.221 0.000 0.981 75 Q CA -1.908 53.945 55.803 0.082 0.000 0.905 75 Q CB 0.704 29.463 28.738 0.035 0.000 1.186 75 Q HN 0.206 nan 8.270 nan 0.000 0.399 76 P HA -0.048 nan 4.420 nan 0.000 0.261 76 P C -2.356 174.783 177.300 -0.269 0.000 1.173 76 P CA -0.518 62.535 63.100 -0.079 0.000 0.760 76 P CB 0.019 31.660 31.700 -0.099 0.000 0.783 77 P HA 0.160 nan 4.420 nan 0.000 0.297 77 P C 0.719 177.750 177.300 -0.448 0.000 1.303 77 P CA -0.151 62.732 63.100 -0.362 0.000 0.753 77 P CB 1.082 32.576 31.700 -0.344 0.000 1.281 78 E N -0.995 119.006 120.200 -0.333 0.000 2.023 78 E HA -0.087 4.256 4.350 -0.013 0.000 0.196 78 E C 0.215 176.620 176.600 -0.324 0.000 1.003 78 E CA 1.205 57.441 56.400 -0.273 0.000 0.809 78 E CB -0.213 29.367 29.700 -0.200 0.000 0.755 78 E HN 0.313 nan 8.360 nan 0.000 0.449 79 L N -0.391 120.637 121.223 -0.325 0.000 2.381 79 L HA 0.359 4.692 4.340 -0.013 0.000 0.268 79 L C -1.001 175.709 176.870 -0.266 0.000 0.997 79 L CA -0.877 53.808 54.840 -0.259 0.000 0.818 79 L CB 1.413 43.405 42.059 -0.112 0.000 1.310 79 L HN 0.072 nan 8.230 nan 0.000 0.416 80 W N 1.406 122.679 121.300 -0.045 0.000 2.253 80 W HA 0.302 4.953 4.660 -0.015 0.000 0.322 80 W C 0.040 176.541 176.519 -0.029 0.000 1.342 80 W CA 0.241 57.555 57.345 -0.053 0.000 1.218 80 W CB 0.702 30.128 29.460 -0.056 0.000 1.205 80 W HN 0.424 nan 8.180 nan 0.000 0.551 81 D N 1.856 122.410 120.400 0.257 0.000 2.788 81 D HA 0.101 4.733 4.640 -0.013 0.000 0.247 81 D C 0.779 177.184 176.300 0.175 0.000 1.236 81 D CA -0.382 53.721 54.000 0.172 0.000 0.898 81 D CB 1.435 42.309 40.800 0.124 0.000 1.401 81 D HN 0.447 nan 8.370 nan 0.000 0.549 82 Q N 1.457 121.325 119.800 0.113 0.000 2.028 82 Q HA -0.354 3.978 4.340 -0.013 0.000 0.213 82 Q C 1.358 177.421 176.000 0.105 0.000 1.017 82 Q CA 2.097 57.946 55.803 0.075 0.000 0.875 82 Q CB -0.035 28.726 28.738 0.039 0.000 0.962 82 Q HN 0.588 nan 8.270 nan 0.000 0.413 83 Q N -0.371 119.494 119.800 0.107 0.000 2.079 83 Q HA -0.195 4.138 4.340 -0.013 0.000 0.200 83 Q C 1.740 177.857 176.000 0.195 0.000 0.974 83 Q CA 1.562 57.439 55.803 0.124 0.000 0.840 83 Q CB -0.492 28.296 28.738 0.083 0.000 0.898 83 Q HN 0.485 nan 8.270 nan 0.000 0.430 84 Y N 0.103 120.447 120.300 0.073 0.000 2.128 84 Y HA -0.226 4.312 4.550 -0.019 0.000 0.284 84 Y C 1.641 177.585 175.900 0.074 0.000 1.154 84 Y CA 1.670 59.808 58.100 0.064 0.000 1.149 84 Y CB -0.221 38.252 38.460 0.022 0.000 0.976 84 Y HN 0.173 nan 8.280 nan 0.000 0.505 85 I N -0.534 120.012 120.570 -0.039 0.000 2.252 85 I HA -0.279 3.884 4.170 -0.013 0.000 0.245 85 I C 2.394 178.480 176.117 -0.051 0.000 1.102 85 I CA 1.334 62.538 61.300 -0.160 0.000 1.385 85 I CB -1.795 36.133 38.000 -0.120 0.000 1.064 85 I HN 0.301 nan 8.210 nan 0.000 0.414 86 F N 2.498 122.394 119.950 -0.091 0.000 2.095 86 F HA -0.272 4.250 4.527 -0.008 0.000 0.298 86 F C 2.240 177.996 175.800 -0.074 0.000 1.104 86 F CA 1.927 59.885 58.000 -0.070 0.000 1.232 86 F CB -0.183 38.786 39.000 -0.051 0.000 0.987 86 F HN 0.106 nan 8.300 nan 0.000 0.475 87 D N -0.006 120.417 120.400 0.038 0.000 2.123 87 D HA -0.136 4.496 4.640 -0.013 0.000 0.200 87 D C 2.195 178.390 176.300 -0.175 0.000 0.976 87 D CA 1.078 55.051 54.000 -0.045 0.000 0.831 87 D CB -0.412 40.426 40.800 0.064 0.000 0.974 87 D HN 0.335 nan 8.370 nan 0.000 0.469 88 E N 0.602 120.657 120.200 -0.241 0.000 2.110 88 E HA -0.083 4.260 4.350 -0.013 0.000 0.193 88 E C 2.358 178.879 176.600 -0.131 0.000 0.988 88 E CA 0.202 56.480 56.400 -0.203 0.000 0.804 88 E CB -0.124 29.415 29.700 -0.269 0.000 0.745 88 E HN 0.120 nan 8.360 nan 0.000 0.458 89 V N 1.610 121.440 119.914 -0.140 0.000 2.307 89 V HA -0.243 3.870 4.120 -0.013 0.000 0.245 89 V C 2.575 178.523 176.094 -0.242 0.000 1.045 89 V CA 2.072 64.277 62.300 -0.159 0.000 1.024 89 V CB -0.438 31.291 31.823 -0.156 0.000 0.651 89 V HN 0.268 nan 8.190 nan 0.000 0.449 90 K N 0.642 120.805 120.400 -0.394 0.000 2.097 90 K HA -0.248 4.064 4.320 -0.013 0.000 0.206 90 K C 2.240 178.720 176.600 -0.200 0.000 1.049 90 K CA 1.951 58.013 56.287 -0.376 0.000 0.933 90 K CB -0.209 31.932 32.500 -0.598 0.000 0.717 90 K HN 0.409 nan 8.250 nan 0.000 0.442 91 K N -0.063 120.239 120.400 -0.163 0.000 2.076 91 K HA -0.046 4.266 4.320 -0.013 0.000 0.204 91 K C 2.087 178.638 176.600 -0.082 0.000 1.051 91 K CA 1.359 57.587 56.287 -0.097 0.000 0.949 91 K CB -0.251 32.205 32.500 -0.074 0.000 0.726 91 K HN 0.295 nan 8.250 nan 0.000 0.443 92 G N 1.552 110.293 108.800 -0.097 0.000 2.403 92 G HA2 -0.157 3.795 3.960 -0.013 0.000 0.216 92 G HA3 -0.157 3.795 3.960 -0.013 0.000 0.216 92 G C 1.413 176.276 174.900 -0.062 0.000 1.154 92 G CA 0.209 45.258 45.100 -0.084 0.000 0.784 92 G HN 0.147 nan 8.290 nan 0.000 0.538 93 L N 0.073 121.256 121.223 -0.066 0.000 2.056 93 L HA 0.075 4.408 4.340 -0.013 0.000 0.207 93 L C 2.677 179.550 176.870 0.004 0.000 1.078 93 L CA 1.030 55.864 54.840 -0.010 0.000 0.749 93 L CB -1.071 40.977 42.059 -0.019 0.000 0.901 93 L HN 0.234 nan 8.230 nan 0.000 0.433 94 L N -0.339 120.865 121.223 -0.031 0.000 1.994 94 L HA -0.192 4.141 4.340 -0.013 0.000 0.208 94 L C 2.412 179.274 176.870 -0.014 0.000 1.071 94 L CA 1.766 56.591 54.840 -0.025 0.000 0.745 94 L CB -0.602 41.434 42.059 -0.040 0.000 0.892 94 L HN 0.314 nan 8.230 nan 0.000 0.431 95 E N -0.761 119.427 120.200 -0.020 0.000 2.150 95 E HA -0.154 4.188 4.350 -0.013 0.000 0.193 95 E C 2.071 178.668 176.600 -0.006 0.000 0.985 95 E CA 1.002 57.393 56.400 -0.015 0.000 0.814 95 E CB -0.208 29.480 29.700 -0.021 0.000 0.752 95 E HN 0.660 nan 8.360 nan 0.000 0.466 96 A N 0.802 123.622 122.820 -0.000 0.000 1.935 96 A HA -0.088 4.224 4.320 -0.013 0.000 0.214 96 A C 1.432 179.038 177.584 0.036 0.000 1.178 96 A CA 1.136 53.181 52.037 0.015 0.000 0.640 96 A CB 0.317 19.325 19.000 0.013 0.000 0.825 96 A HN 0.067 nan 8.150 nan 0.000 0.447 97 D N -2.580 117.849 120.400 0.049 0.000 2.538 97 D HA 0.242 4.875 4.640 -0.013 0.000 0.241 97 D C 0.948 177.255 176.300 0.012 0.000 1.297 97 D CA 0.704 54.732 54.000 0.047 0.000 0.804 97 D CB 0.662 41.527 40.800 0.109 0.000 1.122 97 D HN 0.521 nan 8.370 nan 0.000 0.519 98 G N 1.655 110.459 108.800 0.007 0.000 2.166 98 G HA2 -0.299 3.654 3.960 -0.013 0.000 0.260 98 G HA3 -0.299 3.654 3.960 -0.013 0.000 0.260 98 G C 0.494 175.387 174.900 -0.012 0.000 0.986 98 G CA 0.384 45.480 45.100 -0.007 0.000 0.683 98 G HN 0.280 nan 8.290 nan 0.000 0.527 99 V N 0.246 120.162 119.914 0.003 0.000 2.583 99 V HA 0.506 4.619 4.120 -0.013 0.000 0.287 99 V C 0.730 176.811 176.094 -0.022 0.000 1.051 99 V CA -0.455 61.844 62.300 -0.000 0.000 1.010 99 V CB 1.802 33.665 31.823 0.065 0.000 0.988 99 V HN 0.215 nan 8.190 nan 0.000 0.478 100 V N 5.350 125.240 119.914 -0.039 0.000 2.448 100 V HA 0.306 4.418 4.120 -0.013 0.000 0.295 100 V C -0.057 175.993 176.094 -0.073 0.000 1.025 100 V CA -0.704 61.564 62.300 -0.053 0.000 0.859 100 V CB 2.026 33.824 31.823 -0.041 0.000 0.988 100 V HN 0.614 nan 8.190 nan 0.000 0.431 101 V N 5.182 125.040 119.914 -0.095 0.000 2.403 101 V HA 0.164 4.277 4.120 -0.013 0.000 0.265 101 V C 1.317 177.384 176.094 -0.044 0.000 1.034 101 V CA 0.787 63.029 62.300 -0.098 0.000 1.036 101 V CB 0.453 32.182 31.823 -0.156 0.000 1.032 101 V HN 1.078 nan 8.190 nan 0.000 0.478 102 A N 4.397 127.188 122.820 -0.048 0.000 1.975 102 A HA 0.617 4.930 4.320 -0.013 0.000 0.215 102 A C 1.116 178.697 177.584 -0.005 0.000 1.170 102 A CA 1.065 53.085 52.037 -0.029 0.000 0.656 102 A CB 0.131 19.103 19.000 -0.047 0.000 0.821 102 A HN 1.225 nan 8.150 nan 0.000 0.449 103 A N -0.997 121.820 122.820 -0.005 0.000 2.566 103 A HA 0.587 4.899 4.320 -0.013 0.000 0.297 103 A C -0.757 176.833 177.584 0.011 0.000 1.059 103 A CA -0.562 51.480 52.037 0.008 0.000 0.691 103 A CB 0.730 19.725 19.000 -0.009 0.000 1.282 103 A HN 0.157 nan 8.150 nan 0.000 0.401 104 K N 2.374 122.787 120.400 0.021 0.000 2.253 104 K HA 0.534 4.846 4.320 -0.013 0.000 0.277 104 K C 0.245 176.816 176.600 -0.048 0.000 1.053 104 K CA -0.553 55.723 56.287 -0.019 0.000 0.892 104 K CB 0.467 32.929 32.500 -0.063 0.000 1.102 104 K HN 0.675 nan 8.250 nan 0.000 0.469 105 L N 2.821 123.988 121.223 -0.093 0.000 2.201 105 L HA -0.005 4.327 4.340 -0.013 0.000 0.212 105 L C 1.352 178.263 176.870 0.069 0.000 1.105 105 L CA 1.318 56.155 54.840 -0.006 0.000 0.775 105 L CB -0.101 41.968 42.059 0.016 0.000 0.913 105 L HN 1.131 nan 8.230 nan 0.000 0.440 106 G N -0.534 108.265 108.800 -0.002 0.000 2.211 106 G HA2 -0.241 3.711 3.960 -0.013 0.000 0.201 106 G HA3 -0.241 3.711 3.960 -0.013 0.000 0.201 106 G C 0.114 175.096 174.900 0.136 0.000 0.997 106 G CA -0.051 45.086 45.100 0.061 0.000 0.652 106 G HN 0.281 nan 8.290 nan 0.000 0.500 107 F N -0.194 119.769 119.950 0.021 0.000 2.575 107 F HA 0.941 5.462 4.527 -0.011 0.000 0.330 107 F C -0.104 175.740 175.800 0.075 0.000 1.056 107 F CA -2.046 55.977 58.000 0.038 0.000 0.964 107 F CB 1.304 40.324 39.000 0.033 0.000 1.258 107 F HN 0.102 nan 8.300 nan 0.000 0.484 108 R N 1.115 121.746 120.500 0.219 0.000 2.445 108 R HA 0.357 4.689 4.340 -0.013 0.000 0.308 108 R C -1.885 174.591 176.300 0.293 0.000 0.961 108 R CA -0.490 55.705 56.100 0.158 0.000 0.862 108 R CB 1.163 31.534 30.300 0.118 0.000 1.144 108 R HN 0.815 nan 8.270 nan 0.000 0.447 109 D N 2.879 123.412 120.400 0.222 0.000 2.404 109 D HA 0.194 4.826 4.640 -0.013 0.000 0.267 109 D C -1.154 174.996 176.300 -0.249 0.000 1.194 109 D CA -0.496 53.542 54.000 0.062 0.000 0.910 109 D CB 0.618 41.502 40.800 0.140 0.000 1.090 109 D HN 0.390 nan 8.370 nan 0.000 0.511 110 D N 1.255 121.579 120.400 -0.127 0.000 2.313 110 D HA 0.112 4.745 4.640 -0.013 0.000 0.247 110 D C -0.062 175.980 176.300 -0.429 0.000 1.094 110 D CA 0.053 53.966 54.000 -0.146 0.000 0.925 110 D CB 0.481 41.335 40.800 0.091 0.000 1.188 110 D HN 0.281 nan 8.370 nan 0.000 0.430 111 Y N 0.395 120.343 120.300 -0.585 0.000 2.425 111 Y HA 0.392 4.933 4.550 -0.014 0.000 0.331 111 Y C 0.565 176.390 175.900 -0.126 0.000 1.157 111 Y CA -0.365 57.501 58.100 -0.390 0.000 1.372 111 Y CB 0.784 39.052 38.460 -0.321 0.000 1.253 111 Y HN 0.268 nan 8.280 nan 0.000 0.536 112 A N 3.725 126.584 122.820 0.065 0.000 2.465 112 A HA 0.542 4.855 4.320 -0.013 0.000 0.292 112 A C -1.738 175.846 177.584 0.000 0.000 1.041 112 A CA -0.826 51.248 52.037 0.063 0.000 0.718 112 A CB 0.712 19.752 19.000 0.066 0.000 1.266 112 A HN 0.521 nan 8.150 nan 0.000 0.403 113 L N 1.880 123.119 121.223 0.027 0.000 2.534 113 L HA 0.431 4.764 4.340 -0.013 0.000 0.271 113 L C 0.781 177.652 176.870 0.002 0.000 1.178 113 L CA 1.019 55.864 54.840 0.007 0.000 0.907 113 L CB 0.443 42.579 42.059 0.127 0.000 1.164 113 L HN 0.840 nan 8.230 nan 0.000 0.482 114 A N 4.480 127.259 122.820 -0.067 0.000 2.342 114 A HA 0.803 5.115 4.320 -0.013 0.000 0.323 114 A C -0.582 176.959 177.584 -0.071 0.000 1.125 114 A CA -0.528 51.486 52.037 -0.039 0.000 0.785 114 A CB 1.492 20.472 19.000 -0.034 0.000 1.221 114 A HN 0.583 nan 8.150 nan 0.000 0.463 115 V N 0.144 120.054 119.914 -0.006 0.000 2.919 115 V HA 0.661 4.774 4.120 -0.013 0.000 0.316 115 V C 0.158 176.274 176.094 0.037 0.000 1.077 115 V CA -1.345 60.943 62.300 -0.020 0.000 0.977 115 V CB 1.333 33.197 31.823 0.069 0.000 1.039 115 V HN 0.919 nan 8.190 nan 0.000 0.441 116 R N 1.362 121.874 120.500 0.021 0.000 2.537 116 R HA 0.247 4.580 4.340 -0.013 0.000 0.281 116 R C 1.442 177.834 176.300 0.154 0.000 0.988 116 R CA 0.645 56.795 56.100 0.084 0.000 1.077 116 R CB 0.856 31.198 30.300 0.071 0.000 0.932 116 R HN 1.027 nan 8.270 nan 0.000 0.409 117 A N 3.495 126.382 122.820 0.112 0.000 1.930 117 A HA -0.208 4.104 4.320 -0.013 0.000 0.217 117 A C 1.583 179.216 177.584 0.082 0.000 1.175 117 A CA 1.738 53.831 52.037 0.094 0.000 0.627 117 A CB -0.306 18.735 19.000 0.068 0.000 0.815 117 A HN 0.913 nan 8.150 nan 0.000 0.443 118 D N -1.727 118.724 120.400 0.084 0.000 2.144 118 D HA -0.237 4.396 4.640 -0.013 0.000 0.200 118 D C 1.684 178.017 176.300 0.055 0.000 0.978 118 D CA 1.249 55.282 54.000 0.054 0.000 0.833 118 D CB -0.820 40.010 40.800 0.050 0.000 0.961 118 D HN 0.636 nan 8.370 nan 0.000 0.470 119 W N 1.354 122.621 121.300 -0.054 0.000 2.363 119 W HA 0.079 4.731 4.660 -0.013 0.000 0.296 119 W C 2.313 178.760 176.519 -0.120 0.000 1.212 119 W CA 2.322 59.616 57.345 -0.086 0.000 1.260 119 W CB -0.102 29.305 29.460 -0.089 0.000 1.131 119 W HN 0.068 nan 8.180 nan 0.000 0.530 120 A N -0.560 122.278 122.820 0.030 0.000 2.081 120 A HA -0.011 4.301 4.320 -0.013 0.000 0.214 120 A C 1.687 179.159 177.584 -0.187 0.000 1.158 120 A CA 1.304 53.257 52.037 -0.140 0.000 0.724 120 A CB -0.471 18.588 19.000 0.098 0.000 0.826 120 A HN 0.234 nan 8.150 nan 0.000 0.463 121 E N 0.816 120.946 120.200 -0.117 0.000 2.001 121 E HA -0.161 4.182 4.350 -0.013 0.000 0.195 121 E C 1.795 178.293 176.600 -0.170 0.000 1.002 121 E CA 1.648 57.986 56.400 -0.102 0.000 0.819 121 E CB -0.430 29.238 29.700 -0.053 0.000 0.769 121 E HN 0.684 nan 8.360 nan 0.000 0.454 122 E N 0.012 120.086 120.200 -0.211 0.000 2.187 122 E HA -0.176 4.166 4.350 -0.013 0.000 0.199 122 E C 1.240 177.636 176.600 -0.341 0.000 1.004 122 E CA 1.117 57.367 56.400 -0.249 0.000 0.813 122 E CB -0.084 29.461 29.700 -0.258 0.000 0.736 122 E HN 0.223 nan 8.360 nan 0.000 0.468 123 N N -0.976 117.403 118.700 -0.535 0.000 2.184 123 N HA 0.057 4.789 4.740 -0.013 0.000 0.206 123 N C 0.192 175.489 175.510 -0.355 0.000 1.151 123 N CA 0.609 53.301 53.050 -0.596 0.000 0.878 123 N CB 1.581 39.297 38.487 -1.286 0.000 1.014 123 N HN 0.156 nan 8.380 nan 0.000 0.512 124 G N 1.494 110.145 108.800 -0.249 0.000 2.324 124 G HA2 -0.216 3.736 3.960 -0.013 0.000 0.292 124 G HA3 -0.216 3.736 3.960 -0.013 0.000 0.292 124 G C -0.530 174.323 174.900 -0.078 0.000 1.079 124 G CA -0.091 44.939 45.100 -0.115 0.000 1.026 124 G HN 0.130 nan 8.290 nan 0.000 0.506 125 V N 0.195 120.044 119.914 -0.108 0.000 2.483 125 V HA 0.659 4.771 4.120 -0.013 0.000 0.297 125 V C 0.628 176.740 176.094 0.030 0.000 1.027 125 V CA 0.270 62.556 62.300 -0.023 0.000 0.855 125 V CB 1.633 33.424 31.823 -0.054 0.000 0.995 125 V HN 0.751 nan 8.190 nan 0.000 0.424 126 E N 3.536 123.772 120.200 0.061 0.000 2.712 126 E HA 0.271 4.613 4.350 -0.013 0.000 0.221 126 E C -0.113 176.541 176.600 0.091 0.000 0.943 126 E CA -0.502 55.940 56.400 0.070 0.000 1.259 126 E CB 0.769 30.500 29.700 0.052 0.000 1.167 126 E HN 0.620 nan 8.360 nan 0.000 0.569 127 K N 0.390 120.853 120.400 0.105 0.000 2.306 127 K HA 0.489 4.801 4.320 -0.013 0.000 0.236 127 K C 0.538 177.206 176.600 0.113 0.000 1.013 127 K CA -0.813 55.550 56.287 0.126 0.000 0.857 127 K CB 1.815 34.406 32.500 0.151 0.000 1.214 127 K HN -0.146 nan 8.250 nan 0.000 0.449 128 I N 1.062 121.675 120.570 0.071 0.000 2.500 128 I HA -0.227 3.936 4.170 -0.013 0.000 0.252 128 I C 2.108 178.188 176.117 -0.061 0.000 1.142 128 I CA 1.157 62.398 61.300 -0.100 0.000 1.451 128 I CB -0.031 37.682 38.000 -0.477 0.000 1.093 128 I HN 0.708 nan 8.210 nan 0.000 0.430 129 S N -0.072 115.718 115.700 0.151 0.000 2.469 129 S HA -0.164 4.299 4.470 -0.013 0.000 0.238 129 S C 1.445 176.161 174.600 0.195 0.000 0.998 129 S CA 0.992 59.404 58.200 0.353 0.000 0.957 129 S CB -0.408 63.063 63.200 0.453 0.000 0.764 129 S HN 0.377 nan 8.310 nan 0.000 0.514 130 D N 1.981 122.469 120.400 0.147 0.000 2.178 130 D HA 0.055 4.688 4.640 -0.013 0.000 0.202 130 D C 1.727 178.123 176.300 0.159 0.000 0.974 130 D CA 0.631 54.719 54.000 0.145 0.000 0.841 130 D CB -0.365 40.529 40.800 0.157 0.000 0.953 130 D HN 0.393 nan 8.370 nan 0.000 0.478 131 L N 0.691 121.954 121.223 0.067 0.000 2.450 131 L HA -0.088 4.244 4.340 -0.013 0.000 0.224 131 L C 2.348 178.937 176.870 -0.469 0.000 1.149 131 L CA 0.251 55.067 54.840 -0.040 0.000 0.816 131 L CB -0.293 41.686 42.059 -0.134 0.000 0.932 131 L HN -0.029 nan 8.230 nan 0.000 0.449 132 A N 0.353 122.870 122.820 -0.505 0.000 1.908 132 A HA -0.246 4.067 4.320 -0.013 0.000 0.218 132 A C 2.158 179.512 177.584 -0.383 0.000 1.181 132 A CA 1.786 53.482 52.037 -0.569 0.000 0.627 132 A CB -0.330 18.624 19.000 -0.077 0.000 0.818 132 A HN 0.431 nan 8.150 nan 0.000 0.445 133 E N -1.304 118.688 120.200 -0.346 0.000 2.153 133 E HA -0.128 4.215 4.350 -0.013 0.000 0.194 133 E C 0.982 177.221 176.600 -0.603 0.000 0.988 133 E CA 1.317 57.397 56.400 -0.533 0.000 0.811 133 E CB -0.182 29.040 29.700 -0.796 0.000 0.746 133 E HN 0.777 nan 8.360 nan 0.000 0.466 134 F N -0.842 119.051 119.950 -0.096 0.000 2.695 134 F HA 0.352 4.871 4.527 -0.013 0.000 0.303 134 F C 1.800 177.548 175.800 -0.087 0.000 1.091 134 F CA -0.000 57.998 58.000 -0.003 0.000 1.300 134 F CB 0.116 39.241 39.000 0.209 0.000 1.071 134 F HN -0.029 nan 8.300 nan 0.000 0.578 135 A N 1.177 123.899 122.820 -0.162 0.000 1.898 135 A HA -0.248 4.064 4.320 -0.013 0.000 0.216 135 A C 1.757 179.290 177.584 -0.085 0.000 1.181 135 A CA 2.030 53.879 52.037 -0.314 0.000 0.620 135 A CB -1.056 17.501 19.000 -0.740 0.000 0.819 135 A HN 0.507 nan 8.150 nan 0.000 0.442 136 D N -0.635 119.735 120.400 -0.051 0.000 2.384 136 D HA -0.178 4.454 4.640 -0.013 0.000 0.222 136 D C 1.542 177.879 176.300 0.062 0.000 0.976 136 D CA 1.332 55.343 54.000 0.018 0.000 0.915 136 D CB -0.267 40.534 40.800 0.001 0.000 0.896 136 D HN 0.669 nan 8.370 nan 0.000 0.523 137 Q N -0.362 119.491 119.800 0.089 0.000 2.352 137 Q HA 0.278 4.610 4.340 -0.013 0.000 0.212 137 Q C 0.089 176.150 176.000 0.102 0.000 0.888 137 Q CA -0.079 55.791 55.803 0.110 0.000 0.934 137 Q CB 0.914 29.750 28.738 0.164 0.000 1.093 137 Q HN 0.336 nan 8.270 nan 0.000 0.523 138 L N 1.313 122.617 121.223 0.135 0.000 2.295 138 L HA 0.349 4.681 4.340 -0.013 0.000 0.285 138 L C -0.549 176.443 176.870 0.203 0.000 1.035 138 L CA -0.919 54.001 54.840 0.133 0.000 0.806 138 L CB 1.728 43.909 42.059 0.204 0.000 1.214 138 L HN -0.138 nan 8.230 nan 0.000 0.426 139 V N 3.687 123.638 119.914 0.063 0.000 2.385 139 V HA 0.171 4.284 4.120 -0.013 0.000 0.269 139 V C -0.242 175.832 176.094 -0.034 0.000 1.043 139 V CA -0.278 62.048 62.300 0.042 0.000 0.906 139 V CB 0.944 32.754 31.823 -0.020 0.000 0.995 139 V HN 0.392 nan 8.190 nan 0.000 0.467 140 F N 3.940 123.761 119.950 -0.214 0.000 2.411 140 F HA 0.638 5.158 4.527 -0.012 0.000 0.355 140 F C 0.927 176.569 175.800 -0.263 0.000 1.117 140 F CA -0.302 57.441 58.000 -0.428 0.000 1.139 140 F CB 1.072 39.610 39.000 -0.770 0.000 1.120 140 F HN 0.522 nan 8.300 nan 0.000 0.493 141 G N 4.630 113.110 108.800 -0.534 0.000 2.696 141 G HA2 0.289 4.241 3.960 -0.013 0.000 0.329 141 G HA3 0.289 4.241 3.960 -0.013 0.000 0.329 141 G C -0.482 174.162 174.900 -0.427 0.000 0.973 141 G CA -0.416 44.469 45.100 -0.358 0.000 1.257 141 G HN 0.687 nan 8.290 nan 0.000 0.456 142 S N 1.577 117.226 115.700 -0.084 0.000 2.592 142 S HA 0.274 4.737 4.470 -0.013 0.000 0.271 142 S C 0.743 175.336 174.600 -0.013 0.000 1.326 142 S CA -0.658 57.580 58.200 0.064 0.000 1.024 142 S CB 0.669 64.045 63.200 0.293 0.000 0.921 142 S HN 0.746 nan 8.310 nan 0.000 0.527 143 D N 2.969 123.389 120.400 0.032 0.000 2.380 143 D HA 0.195 4.828 4.640 -0.013 0.000 0.254 143 D C -2.058 174.316 176.300 0.123 0.000 1.288 143 D CA -1.465 52.575 54.000 0.066 0.000 1.008 143 D CB -0.887 40.013 40.800 0.166 0.000 1.099 143 D HN 0.231 nan 8.370 nan 0.000 0.537 144 P HA 0.009 nan 4.420 nan 0.000 0.239 144 P C 0.377 177.756 177.300 0.131 0.000 1.184 144 P CA 1.116 64.288 63.100 0.121 0.000 0.760 144 P CB 0.190 31.965 31.700 0.124 0.000 0.884 145 E N -3.109 117.195 120.200 0.173 0.000 2.444 145 E HA 0.103 4.445 4.350 -0.013 0.000 0.209 145 E C 1.188 177.848 176.600 0.100 0.000 0.806 145 E CA -0.138 56.352 56.400 0.150 0.000 1.240 145 E CB -0.448 29.375 29.700 0.205 0.000 1.238 145 E HN 0.079 nan 8.360 nan 0.000 0.591 146 F N 2.140 122.072 119.950 -0.030 0.000 2.269 146 F HA -0.078 4.443 4.527 -0.010 0.000 0.301 146 F C 2.074 177.785 175.800 -0.148 0.000 1.082 146 F CA 1.362 59.237 58.000 -0.209 0.000 1.360 146 F CB 0.093 38.880 39.000 -0.356 0.000 1.041 146 F HN -0.010 nan 8.300 nan 0.000 0.512 147 A N -0.655 122.180 122.820 0.024 0.000 1.930 147 A HA -0.156 4.156 4.320 -0.013 0.000 0.217 147 A C 2.201 179.703 177.584 -0.137 0.000 1.175 147 A CA 2.043 54.045 52.037 -0.058 0.000 0.627 147 A CB -0.943 18.075 19.000 0.030 0.000 0.815 147 A HN 0.462 nan 8.150 nan 0.000 0.443 148 S N -1.067 114.570 115.700 -0.105 0.000 2.549 148 S HA 0.152 4.614 4.470 -0.013 0.000 0.225 148 S C 0.839 175.378 174.600 -0.102 0.000 1.039 148 S CA -0.143 58.005 58.200 -0.086 0.000 0.942 148 S CB -0.210 62.971 63.200 -0.031 0.000 0.881 148 S HN 0.728 nan 8.310 nan 0.000 0.503 149 R N 1.392 121.811 120.500 -0.135 0.000 2.615 149 R HA 0.421 4.753 4.340 -0.013 0.000 0.270 149 R C -2.275 173.943 176.300 -0.136 0.000 1.081 149 R CA -1.307 54.733 56.100 -0.100 0.000 1.154 149 R CB -0.528 29.741 30.300 -0.051 0.000 1.063 149 R HN -0.082 nan 8.270 nan 0.000 0.519 150 P HA -0.170 nan 4.420 nan 0.000 0.218 150 P C -0.015 177.256 177.300 -0.048 0.000 1.148 150 P CA 1.395 64.469 63.100 -0.043 0.000 0.822 150 P CB -0.021 31.683 31.700 0.006 0.000 0.784 151 D N -1.778 118.592 120.400 -0.049 0.000 2.358 151 D HA 0.129 4.761 4.640 -0.013 0.000 0.224 151 D C 1.124 177.261 176.300 -0.272 0.000 1.123 151 D CA -0.093 53.890 54.000 -0.030 0.000 0.833 151 D CB -0.431 40.428 40.800 0.098 0.000 0.946 151 D HN 0.079 nan 8.370 nan 0.000 0.505 152 G N 0.212 108.670 108.800 -0.570 0.000 3.410 152 G HA2 0.253 4.205 3.960 -0.013 0.000 0.189 152 G HA3 0.253 4.205 3.960 -0.013 0.000 0.189 152 G C 1.040 175.383 174.900 -0.929 0.000 1.404 152 G CA -0.540 43.678 45.100 -1.469 0.000 0.898 152 G HN 0.134 nan 8.290 nan 0.000 0.650 153 L N 1.223 121.948 121.223 -0.831 0.000 2.079 153 L HA -0.074 4.258 4.340 -0.013 0.000 0.210 153 L C -0.075 176.659 176.870 -0.227 0.000 1.081 153 L CA 1.493 56.111 54.840 -0.371 0.000 0.752 153 L CB -1.164 40.702 42.059 -0.322 0.000 0.896 153 L HN 0.270 nan 8.230 nan 0.000 0.433 154 P HA -0.227 nan 4.420 nan 0.000 0.216 154 P C 1.480 178.720 177.300 -0.101 0.000 1.153 154 P CA 1.223 64.244 63.100 -0.133 0.000 0.858 154 P CB 0.074 31.703 31.700 -0.118 0.000 0.789 155 Q N -0.631 119.108 119.800 -0.103 0.000 2.119 155 Q HA -0.118 4.215 4.340 -0.013 0.000 0.201 155 Q C 1.904 177.909 176.000 0.008 0.000 0.972 155 Q CA 1.387 57.176 55.803 -0.023 0.000 0.847 155 Q CB -0.931 27.821 28.738 0.023 0.000 0.903 155 Q HN 0.075 nan 8.270 nan 0.000 0.433 156 I N 0.646 121.213 120.570 -0.006 0.000 2.286 156 I HA -0.213 3.950 4.170 -0.013 0.000 0.248 156 I C 2.072 178.093 176.117 -0.159 0.000 1.115 156 I CA 1.318 62.632 61.300 0.022 0.000 1.392 156 I CB -1.128 36.850 38.000 -0.037 0.000 1.065 156 I HN 0.246 nan 8.210 nan 0.000 0.418 157 K N 1.761 122.062 120.400 -0.166 0.000 2.062 157 K HA -0.177 4.135 4.320 -0.013 0.000 0.205 157 K C 2.119 178.657 176.600 -0.103 0.000 1.051 157 K CA 1.525 57.713 56.287 -0.165 0.000 0.941 157 K CB -0.292 32.142 32.500 -0.110 0.000 0.719 157 K HN 0.165 nan 8.250 nan 0.000 0.440 158 K N -0.281 120.075 120.400 -0.073 0.000 2.009 158 K HA -0.111 4.202 4.320 -0.013 0.000 0.210 158 K C 1.740 178.293 176.600 -0.079 0.000 1.049 158 K CA 1.826 58.079 56.287 -0.058 0.000 0.929 158 K CB -0.063 32.415 32.500 -0.038 0.000 0.714 158 K HN 0.044 nan 8.250 nan 0.000 0.440 159 V N -0.264 119.586 119.914 -0.106 0.000 2.374 159 V HA -0.130 3.982 4.120 -0.013 0.000 0.241 159 V C 1.736 177.658 176.094 -0.287 0.000 1.034 159 V CA 1.312 63.481 62.300 -0.218 0.000 1.037 159 V CB -0.423 31.227 31.823 -0.288 0.000 0.682 159 V HN 0.283 nan 8.190 nan 0.000 0.463 160 Y N 0.530 120.759 120.300 -0.118 0.000 2.517 160 Y HA 0.392 4.935 4.550 -0.012 0.000 0.281 160 Y C 2.064 177.902 175.900 -0.104 0.000 1.125 160 Y CA 0.694 58.725 58.100 -0.115 0.000 1.283 160 Y CB -0.003 38.306 38.460 -0.251 0.000 1.042 160 Y HN 0.342 nan 8.280 nan 0.000 0.547 161 G N 0.150 108.920 108.800 -0.050 0.000 2.176 161 G HA2 -0.307 3.645 3.960 -0.013 0.000 0.253 161 G HA3 -0.307 3.645 3.960 -0.013 0.000 0.253 161 G C 0.048 174.973 174.900 0.042 0.000 0.979 161 G CA 0.336 45.439 45.100 0.005 0.000 0.641 161 G HN 0.379 nan 8.290 nan 0.000 0.530 162 F N 0.459 120.416 119.950 0.011 0.000 2.598 162 F HA 0.935 5.456 4.527 -0.010 0.000 0.327 162 F C -0.126 175.602 175.800 -0.120 0.000 1.057 162 F CA -1.419 56.536 58.000 -0.076 0.000 0.957 162 F CB 1.322 40.239 39.000 -0.138 0.000 1.278 162 F HN 0.239 nan 8.300 nan 0.000 0.484 163 E N 0.885 121.163 120.200 0.131 0.000 2.410 163 E HA 0.459 4.802 4.350 -0.013 0.000 0.269 163 E C -1.921 174.691 176.600 0.019 0.000 0.937 163 E CA -0.654 55.788 56.400 0.069 0.000 0.793 163 E CB 2.110 31.849 29.700 0.066 0.000 1.314 163 E HN 0.599 nan 8.360 nan 0.000 0.447 164 F N 0.869 120.904 119.950 0.143 0.000 2.378 164 F HA 0.333 4.852 4.527 -0.014 0.000 0.325 164 F C 2.082 177.935 175.800 0.087 0.000 1.097 164 F CA -0.672 57.409 58.000 0.134 0.000 1.079 164 F CB 1.288 40.377 39.000 0.148 0.000 1.240 164 F HN 0.512 nan 8.300 nan 0.000 0.519 165 K N 0.367 120.920 120.400 0.255 0.000 2.034 165 K HA -0.189 4.124 4.320 -0.013 0.000 0.214 165 K C 0.170 176.858 176.600 0.146 0.000 1.051 165 K CA 1.849 58.228 56.287 0.154 0.000 0.931 165 K CB 0.066 32.642 32.500 0.127 0.000 0.715 165 K HN 0.728 nan 8.250 nan 0.000 0.446 166 E N -0.696 119.611 120.200 0.177 0.000 2.366 166 E HA 0.272 4.614 4.350 -0.013 0.000 0.278 166 E C -1.907 174.777 176.600 0.140 0.000 0.923 166 E CA -0.771 55.704 56.400 0.125 0.000 0.761 166 E CB 2.298 32.048 29.700 0.083 0.000 1.231 166 E HN -0.084 nan 8.360 nan 0.000 0.443 167 V N 3.700 123.676 119.914 0.104 0.000 2.487 167 V HA 0.448 4.560 4.120 -0.013 0.000 0.298 167 V C -0.350 175.789 176.094 0.075 0.000 1.028 167 V CA -0.800 61.565 62.300 0.108 0.000 0.860 167 V CB 1.632 33.504 31.823 0.082 0.000 0.991 167 V HN 0.548 nan 8.190 nan 0.000 0.427 168 K N 3.565 124.003 120.400 0.063 0.000 2.203 168 K HA 0.684 4.997 4.320 -0.013 0.000 0.251 168 K C -0.944 175.676 176.600 0.032 0.000 0.944 168 K CA -0.785 55.518 56.287 0.028 0.000 0.829 168 K CB 2.562 35.056 32.500 -0.009 0.000 1.125 168 K HN 0.640 nan 8.250 nan 0.000 0.430 169 Q N 2.429 122.243 119.800 0.025 0.000 2.365 169 Q HA 0.575 4.907 4.340 -0.013 0.000 0.269 169 Q C -0.579 175.426 176.000 0.009 0.000 1.061 169 Q CA -0.648 55.172 55.803 0.030 0.000 0.816 169 Q CB 2.401 31.167 28.738 0.046 0.000 1.325 169 Q HN 0.557 nan 8.270 nan 0.000 0.446 170 M N -1.151 118.450 119.600 0.002 0.000 2.732 170 M HA 0.497 4.969 4.480 -0.013 0.000 0.272 170 M C -1.295 175.007 176.300 0.003 0.000 1.203 170 M CA -1.078 54.218 55.300 -0.006 0.000 0.841 170 M CB 1.730 34.307 32.600 -0.039 0.000 1.685 170 M HN 0.263 nan 8.290 nan 0.000 0.492 171 E N 1.442 121.654 120.200 0.020 0.000 2.481 171 E HA 0.083 4.426 4.350 -0.013 0.000 0.263 171 E C -1.958 174.635 176.600 -0.012 0.000 0.992 171 E CA -1.065 55.362 56.400 0.044 0.000 0.938 171 E CB 0.251 29.997 29.700 0.077 0.000 0.933 171 E HN 0.420 nan 8.360 nan 0.000 0.453 172 P HA -0.164 nan 4.420 nan 0.000 0.216 172 P C 1.424 178.611 177.300 -0.189 0.000 1.153 172 P CA 1.662 64.635 63.100 -0.212 0.000 0.858 172 P CB 0.101 31.615 31.700 -0.310 0.000 0.789 173 T N -1.569 112.984 114.554 -0.001 0.000 2.962 173 T HA -0.044 4.299 4.350 -0.013 0.000 0.270 173 T C 1.516 176.282 174.700 0.110 0.000 1.088 173 T CA 0.763 62.935 62.100 0.120 0.000 1.127 173 T CB -0.764 68.202 68.868 0.164 0.000 0.883 173 T HN -0.039 nan 8.240 nan 0.000 0.493 174 L N 0.153 121.382 121.223 0.010 0.000 2.395 174 L HA 0.137 4.470 4.340 -0.013 0.000 0.218 174 L C 2.576 179.385 176.870 -0.102 0.000 1.130 174 L CA 0.417 55.249 54.840 -0.013 0.000 0.826 174 L CB -0.401 41.648 42.059 -0.018 0.000 0.941 174 L HN 0.327 nan 8.230 nan 0.000 0.451 175 M N -1.236 118.204 119.600 -0.267 0.000 2.106 175 M HA -0.269 4.204 4.480 -0.013 0.000 0.259 175 M C 2.168 178.203 176.300 -0.442 0.000 1.068 175 M CA 2.141 57.161 55.300 -0.467 0.000 1.100 175 M CB -0.508 31.611 32.600 -0.803 0.000 1.351 175 M HN 0.177 nan 8.290 nan 0.000 0.404 176 Y N 0.290 120.554 120.300 -0.059 0.000 2.153 176 Y HA -0.148 4.395 4.550 -0.013 0.000 0.289 176 Y C 2.578 178.608 175.900 0.216 0.000 1.127 176 Y CA 0.954 59.086 58.100 0.054 0.000 1.131 176 Y CB -0.711 37.732 38.460 -0.028 0.000 0.995 176 Y HN 0.152 nan 8.280 nan 0.000 0.505 177 E N 0.351 120.735 120.200 0.306 0.000 2.070 177 E HA -0.264 4.078 4.350 -0.013 0.000 0.197 177 E C 2.435 179.032 176.600 -0.005 0.000 1.004 177 E CA 1.354 57.821 56.400 0.111 0.000 0.805 177 E CB -0.747 28.987 29.700 0.057 0.000 0.744 177 E HN 0.455 nan 8.360 nan 0.000 0.451 178 A N 1.401 124.198 122.820 -0.039 0.000 1.902 178 A HA -0.146 4.167 4.320 -0.013 0.000 0.217 178 A C 2.293 179.816 177.584 -0.102 0.000 1.181 178 A CA 1.322 53.308 52.037 -0.086 0.000 0.623 178 A CB -0.632 18.296 19.000 -0.120 0.000 0.818 178 A HN 0.292 nan 8.150 nan 0.000 0.443 179 I N -1.126 119.379 120.570 -0.108 0.000 2.439 179 I HA -0.163 4.000 4.170 -0.013 0.000 0.251 179 I C 2.383 178.467 176.117 -0.055 0.000 1.139 179 I CA 1.470 62.702 61.300 -0.113 0.000 1.438 179 I CB -0.210 37.695 38.000 -0.157 0.000 1.085 179 I HN 0.390 nan 8.210 nan 0.000 0.427 180 K N 1.231 121.625 120.400 -0.011 0.000 2.002 180 K HA -0.210 4.103 4.320 -0.013 0.000 0.209 180 K C 1.264 177.800 176.600 -0.107 0.000 1.048 180 K CA 2.081 58.324 56.287 -0.073 0.000 0.930 180 K CB -0.260 32.075 32.500 -0.273 0.000 0.714 180 K HN 0.454 nan 8.250 nan 0.000 0.438 181 N N 0.772 119.406 118.700 -0.110 0.000 2.501 181 N HA -0.003 4.729 4.740 -0.013 0.000 0.195 181 N C -0.504 174.959 175.510 -0.077 0.000 1.213 181 N CA 0.051 53.043 53.050 -0.096 0.000 0.864 181 N CB 0.289 38.721 38.487 -0.092 0.000 0.999 181 N HN 0.172 nan 8.380 nan 0.000 0.454 182 K N -0.842 119.510 120.400 -0.081 0.000 3.472 182 K HA -0.310 4.003 4.320 -0.013 0.000 0.315 182 K C 0.557 177.106 176.600 -0.085 0.000 1.320 182 K CA 0.916 57.153 56.287 -0.084 0.000 0.962 182 K CB -1.423 31.041 32.500 -0.061 0.000 1.251 182 K HN 0.486 nan 8.250 nan 0.000 0.443 183 Q N 0.569 120.320 119.800 -0.083 0.000 2.224 183 Q HA -0.053 4.279 4.340 -0.013 0.000 0.203 183 Q C 1.208 177.150 176.000 -0.096 0.000 0.970 183 Q CA 1.475 57.232 55.803 -0.077 0.000 0.865 183 Q CB 0.154 28.851 28.738 -0.069 0.000 0.922 183 Q HN 0.483 nan 8.270 nan 0.000 0.445 184 V N -3.806 116.030 119.914 -0.131 0.000 3.102 184 V HA 0.332 4.444 4.120 -0.013 0.000 0.312 184 V C -0.742 175.225 176.094 -0.212 0.000 1.135 184 V CA -0.901 61.297 62.300 -0.171 0.000 1.022 184 V CB 2.253 33.945 31.823 -0.218 0.000 1.056 184 V HN -0.100 nan 8.190 nan 0.000 0.436 185 D N 0.548 120.795 120.400 -0.255 0.000 2.454 185 D HA 0.285 4.918 4.640 -0.013 0.000 0.214 185 D C 0.197 176.276 176.300 -0.368 0.000 1.088 185 D CA 0.667 54.464 54.000 -0.339 0.000 0.855 185 D CB 1.655 42.219 40.800 -0.394 0.000 1.025 185 D HN 0.456 nan 8.370 nan 0.000 0.502 186 V N 1.987 121.671 119.914 -0.384 0.000 2.888 186 V HA 0.513 4.626 4.120 -0.013 0.000 0.309 186 V C -0.393 175.189 176.094 -0.853 0.000 1.114 186 V CA -1.105 60.915 62.300 -0.467 0.000 0.940 186 V CB 2.740 34.391 31.823 -0.287 0.000 1.021 186 V HN 0.057 nan 8.190 nan 0.000 0.426 187 I N 0.808 120.915 120.570 -0.773 0.000 2.865 187 I HA 0.721 4.883 4.170 -0.013 0.000 0.302 187 I C -2.847 172.836 176.117 -0.724 0.000 1.140 187 I CA -2.581 58.171 61.300 -0.913 0.000 1.021 187 I CB 3.130 40.746 38.000 -0.641 0.000 1.233 187 I HN 0.416 nan 8.210 nan 0.000 0.427 188 P HA 0.255 nan 4.420 nan 0.000 0.241 188 P C -0.054 177.137 177.300 -0.182 0.000 1.780 188 P CA 0.052 62.794 63.100 -0.596 0.000 1.111 188 P CB 0.451 31.365 31.700 -1.310 0.000 1.852 189 A N 4.122 126.865 122.820 -0.128 0.000 2.483 189 A HA 0.211 4.523 4.320 -0.013 0.000 0.238 189 A C -0.343 177.379 177.584 0.231 0.000 1.070 189 A CA 0.086 52.150 52.037 0.046 0.000 0.770 189 A CB -0.284 18.767 19.000 0.086 0.000 1.008 189 A HN 0.353 nan 8.150 nan 0.000 0.497 190 Y N 1.427 121.703 120.300 -0.039 0.000 2.404 190 Y HA 0.231 4.774 4.550 -0.011 0.000 0.344 190 Y C 2.027 177.864 175.900 -0.105 0.000 0.995 190 Y CA -0.308 57.679 58.100 -0.188 0.000 1.201 190 Y CB 0.500 38.794 38.460 -0.278 0.000 1.151 190 Y HN 0.840 nan 8.280 nan 0.000 0.517 191 T N -2.931 111.634 114.554 0.020 0.000 3.025 191 T HA -0.135 4.208 4.350 -0.013 0.000 0.270 191 T C 1.207 175.920 174.700 0.022 0.000 1.126 191 T CA 1.319 63.435 62.100 0.026 0.000 1.105 191 T CB -0.480 68.405 68.868 0.029 0.000 0.884 191 T HN 0.646 nan 8.240 nan 0.000 0.522 192 T N -1.535 113.039 114.554 0.032 0.000 3.188 192 T HA 0.182 4.524 4.350 -0.013 0.000 0.250 192 T C 0.093 174.764 174.700 -0.049 0.000 1.077 192 T CA -0.527 61.572 62.100 -0.001 0.000 0.967 192 T CB -0.045 68.828 68.868 0.008 0.000 1.006 192 T HN 0.238 nan 8.240 nan 0.000 0.552 193 D N 2.061 122.411 120.400 -0.083 0.000 2.392 193 D HA 0.225 4.857 4.640 -0.013 0.000 0.228 193 D C 1.078 177.225 176.300 -0.254 0.000 1.074 193 D CA -0.166 53.692 54.000 -0.236 0.000 0.838 193 D CB 1.837 42.358 40.800 -0.466 0.000 1.067 193 D HN 0.318 nan 8.370 nan 0.000 0.511 194 S N 3.261 118.847 115.700 -0.191 0.000 2.603 194 S HA -0.057 4.405 4.470 -0.013 0.000 0.229 194 S C 1.458 175.909 174.600 -0.247 0.000 0.972 194 S CA 0.163 58.278 58.200 -0.142 0.000 0.935 194 S CB -0.021 63.163 63.200 -0.027 0.000 0.769 194 S HN 0.439 nan 8.310 nan 0.000 0.536 195 R N 0.593 120.798 120.500 -0.491 0.000 2.285 195 R HA 0.066 4.399 4.340 -0.013 0.000 0.213 195 R C 1.627 177.595 176.300 -0.553 0.000 1.068 195 R CA 0.817 56.436 56.100 -0.802 0.000 1.004 195 R CB -0.546 29.029 30.300 -1.207 0.000 0.873 195 R HN 0.370 nan 8.270 nan 0.000 0.467 196 V N 0.980 120.717 119.914 -0.295 0.000 2.427 196 V HA -0.215 3.898 4.120 -0.013 0.000 0.248 196 V C 1.378 177.448 176.094 -0.040 0.000 1.051 196 V CA 1.840 64.094 62.300 -0.077 0.000 1.048 196 V CB -0.255 31.554 31.823 -0.023 0.000 0.666 196 V HN 0.231 nan 8.190 nan 0.000 0.456 197 D N -0.226 120.133 120.400 -0.068 0.000 2.162 197 D HA 0.005 4.638 4.640 -0.013 0.000 0.205 197 D C 2.220 178.527 176.300 0.012 0.000 0.964 197 D CA 0.772 54.761 54.000 -0.018 0.000 0.847 197 D CB -0.165 40.619 40.800 -0.026 0.000 0.988 197 D HN 0.251 nan 8.370 nan 0.000 0.480 198 L N -0.033 121.174 121.223 -0.027 0.000 2.012 198 L HA -0.152 4.181 4.340 -0.013 0.000 0.210 198 L C 1.621 178.668 176.870 0.296 0.000 1.073 198 L CA 1.030 55.918 54.840 0.081 0.000 0.748 198 L CB -0.405 41.645 42.059 -0.015 0.000 0.891 198 L HN 0.036 nan 8.230 nan 0.000 0.431 199 F N 0.019 119.979 119.950 0.017 0.000 2.692 199 F HA 0.131 4.651 4.527 -0.012 0.000 0.303 199 F C 0.997 176.809 175.800 0.020 0.000 1.114 199 F CA -0.733 57.278 58.000 0.018 0.000 1.361 199 F CB -1.817 37.199 39.000 0.027 0.000 1.063 199 F HN 0.197 nan 8.300 nan 0.000 0.550 200 N N 1.386 120.199 118.700 0.188 0.000 2.671 200 N HA -0.225 4.508 4.740 -0.013 0.000 0.261 200 N C -1.127 174.448 175.510 0.108 0.000 1.053 200 N CA 0.248 53.367 53.050 0.114 0.000 0.732 200 N CB -1.162 37.379 38.487 0.091 0.000 0.887 200 N HN 0.302 nan 8.380 nan 0.000 0.546 201 L N -0.019 121.265 121.223 0.101 0.000 2.334 201 L HA 0.463 4.796 4.340 -0.013 0.000 0.272 201 L C 0.776 177.685 176.870 0.065 0.000 1.020 201 L CA -0.889 54.000 54.840 0.082 0.000 0.812 201 L CB 1.680 43.788 42.059 0.083 0.000 1.264 201 L HN 0.164 nan 8.230 nan 0.000 0.439 202 K N 2.898 123.338 120.400 0.066 0.000 2.367 202 K HA 0.455 4.767 4.320 -0.013 0.000 0.263 202 K C -0.710 175.926 176.600 0.060 0.000 1.000 202 K CA -0.564 55.761 56.287 0.062 0.000 0.891 202 K CB 1.014 33.556 32.500 0.071 0.000 1.117 202 K HN 0.524 nan 8.250 nan 0.000 0.443 203 I N 5.759 126.361 120.570 0.052 0.000 2.598 203 I HA -0.031 4.132 4.170 -0.013 0.000 0.284 203 I C 0.252 176.409 176.117 0.068 0.000 1.140 203 I CA -0.013 61.319 61.300 0.054 0.000 1.420 203 I CB 0.441 38.472 38.000 0.051 0.000 1.387 203 I HN 0.468 nan 8.210 nan 0.000 0.553 204 L N 6.332 127.602 121.223 0.078 0.000 2.399 204 L HA 0.278 4.611 4.340 -0.013 0.000 0.266 204 L C 0.590 177.521 176.870 0.102 0.000 1.114 204 L CA -0.514 54.382 54.840 0.093 0.000 0.804 204 L CB 0.755 42.877 42.059 0.105 0.000 1.146 204 L HN 0.582 nan 8.230 nan 0.000 0.451 205 E N 1.372 121.637 120.200 0.109 0.000 2.376 205 E HA -0.092 4.251 4.350 -0.013 0.000 0.266 205 E C -0.614 176.087 176.600 0.169 0.000 1.009 205 E CA -0.466 56.010 56.400 0.127 0.000 0.902 205 E CB 0.715 30.487 29.700 0.120 0.000 0.972 205 E HN 0.427 nan 8.360 nan 0.000 0.439 206 D N 4.295 124.813 120.400 0.197 0.000 2.619 206 D HA -0.045 4.588 4.640 -0.013 0.000 0.224 206 D C 0.451 176.941 176.300 0.317 0.000 1.133 206 D CA -0.181 53.994 54.000 0.291 0.000 1.017 206 D CB 0.077 41.039 40.800 0.270 0.000 1.077 206 D HN 0.561 nan 8.370 nan 0.000 0.503 207 D N 1.329 121.938 120.400 0.349 0.000 2.269 207 D HA -0.156 4.476 4.640 -0.013 0.000 0.208 207 D C 0.728 177.151 176.300 0.205 0.000 0.963 207 D CA 0.498 54.652 54.000 0.256 0.000 0.864 207 D CB 0.205 41.148 40.800 0.237 0.000 0.936 207 D HN 0.327 nan 8.370 nan 0.000 0.505 208 K N -0.136 120.384 120.400 0.201 0.000 2.372 208 K HA 0.236 4.548 4.320 -0.013 0.000 0.200 208 K C 0.764 177.379 176.600 0.025 0.000 1.022 208 K CA 0.315 56.594 56.287 -0.014 0.000 1.125 208 K CB 0.862 33.164 32.500 -0.329 0.000 0.855 208 K HN 0.206 nan 8.250 nan 0.000 0.524 209 G N 1.687 110.588 108.800 0.168 0.000 2.272 209 G HA2 -0.332 3.621 3.960 -0.013 0.000 0.280 209 G HA3 -0.332 3.621 3.960 -0.013 0.000 0.280 209 G C 0.802 175.913 174.900 0.351 0.000 1.067 209 G CA 0.326 45.580 45.100 0.256 0.000 0.902 209 G HN 0.372 nan 8.290 nan 0.000 0.500 210 A N -0.867 122.135 122.820 0.304 0.000 1.877 210 A HA 0.345 4.658 4.320 -0.013 0.000 0.216 210 A C 1.498 179.331 177.584 0.415 0.000 1.186 210 A CA 1.303 53.543 52.037 0.338 0.000 0.620 210 A CB -0.027 19.197 19.000 0.374 0.000 0.822 210 A HN 0.884 nan 8.150 nan 0.000 0.443 211 L N 1.019 122.391 121.223 0.249 0.000 2.307 211 L HA 0.343 4.675 4.340 -0.013 0.000 0.282 211 L C -2.190 174.339 176.870 -0.568 0.000 1.051 211 L CA -2.259 52.593 54.840 0.019 0.000 0.804 211 L CB 1.253 43.457 42.059 0.242 0.000 1.197 211 L HN 0.163 nan 8.230 nan 0.000 0.431 212 P HA 0.287 nan 4.420 nan 0.000 0.277 212 P C -2.756 174.005 177.300 -0.898 0.000 1.271 212 P CA -1.909 60.121 63.100 -1.783 0.000 0.795 212 P CB 0.129 30.581 31.700 -2.080 0.000 1.101 213 P HA 0.162 nan 4.420 nan 0.000 0.278 213 P C -1.121 175.900 177.300 -0.465 0.000 1.238 213 P CA 0.064 62.981 63.100 -0.305 0.000 0.794 213 P CB 0.173 31.795 31.700 -0.131 0.000 0.955 214 Y N 0.748 120.999 120.300 -0.082 0.000 2.836 214 Y HA 0.196 4.740 4.550 -0.011 0.000 0.359 214 Y C 0.531 176.465 175.900 0.055 0.000 1.060 214 Y CA -0.466 57.615 58.100 -0.031 0.000 1.161 214 Y CB 0.223 38.582 38.460 -0.168 0.000 1.225 214 Y HN 0.178 nan 8.280 nan 0.000 0.621 215 D N 2.048 122.502 120.400 0.089 0.000 2.348 215 D HA 0.281 4.913 4.640 -0.013 0.000 0.253 215 D C 0.097 176.343 176.300 -0.090 0.000 1.161 215 D CA 0.038 54.039 54.000 0.001 0.000 0.876 215 D CB 1.696 42.490 40.800 -0.010 0.000 1.160 215 D HN 0.478 nan 8.370 nan 0.000 0.459 216 A N 3.524 126.121 122.820 -0.372 0.000 2.409 216 A HA 0.467 4.779 4.320 -0.013 0.000 0.267 216 A C 0.345 177.646 177.584 -0.471 0.000 1.127 216 A CA -0.278 51.349 52.037 -0.684 0.000 0.795 216 A CB -0.145 18.044 19.000 -1.352 0.000 1.061 216 A HN 0.607 nan 8.150 nan 0.000 0.502 217 I N -0.029 120.286 120.570 -0.425 0.000 2.730 217 I HA 0.594 4.756 4.170 -0.013 0.000 0.298 217 I C -0.739 175.208 176.117 -0.284 0.000 1.089 217 I CA -1.036 60.114 61.300 -0.249 0.000 1.041 217 I CB 2.017 39.931 38.000 -0.143 0.000 1.235 217 I HN 0.419 nan 8.210 nan 0.000 0.423 218 I N 5.835 126.290 120.570 -0.192 0.000 2.352 218 I HA 0.360 4.523 4.170 -0.013 0.000 0.290 218 I C 0.009 176.009 176.117 -0.195 0.000 1.036 218 I CA -0.486 60.698 61.300 -0.194 0.000 1.336 218 I CB 0.964 38.894 38.000 -0.117 0.000 1.407 218 I HN 0.523 nan 8.210 nan 0.000 0.497 219 I N 4.793 125.199 120.570 -0.274 0.000 2.562 219 I HA 0.788 4.951 4.170 -0.013 0.000 0.301 219 I C -0.847 175.177 176.117 -0.154 0.000 1.003 219 I CA -0.812 60.359 61.300 -0.214 0.000 1.127 219 I CB 2.033 39.894 38.000 -0.233 0.000 1.304 219 I HN 0.166 nan 8.210 nan 0.000 0.446 220 V N 4.618 124.477 119.914 -0.091 0.000 2.841 220 V HA 0.339 4.451 4.120 -0.013 0.000 0.310 220 V C -0.223 175.841 176.094 -0.050 0.000 1.090 220 V CA -0.771 61.491 62.300 -0.063 0.000 0.930 220 V CB 1.945 33.729 31.823 -0.064 0.000 1.014 220 V HN 1.012 nan 8.190 nan 0.000 0.425 221 N N 2.283 120.955 118.700 -0.045 0.000 2.467 221 N HA 0.172 4.905 4.740 -0.013 0.000 0.262 221 N C 1.242 176.729 175.510 -0.039 0.000 1.234 221 N CA 0.065 53.084 53.050 -0.051 0.000 0.952 221 N CB 1.625 40.074 38.487 -0.062 0.000 1.158 221 N HN 0.718 nan 8.380 nan 0.000 0.463 222 G N 1.285 110.064 108.800 -0.035 0.000 2.469 222 G HA2 -0.341 3.611 3.960 -0.013 0.000 0.220 222 G HA3 -0.341 3.611 3.960 -0.013 0.000 0.220 222 G C 1.159 176.048 174.900 -0.019 0.000 1.136 222 G CA 0.995 46.080 45.100 -0.025 0.000 0.759 222 G HN 0.782 nan 8.290 nan 0.000 0.562 223 N N -0.553 118.136 118.700 -0.019 0.000 2.251 223 N HA -0.020 4.712 4.740 -0.013 0.000 0.181 223 N C 2.261 177.766 175.510 -0.008 0.000 1.019 223 N CA 1.250 54.293 53.050 -0.011 0.000 0.862 223 N CB -0.045 38.436 38.487 -0.010 0.000 0.992 223 N HN 0.172 nan 8.380 nan 0.000 0.429 224 T N 0.309 114.853 114.554 -0.016 0.000 2.833 224 T HA -0.090 4.253 4.350 -0.013 0.000 0.269 224 T C 1.876 176.561 174.700 -0.025 0.000 1.054 224 T CA 1.135 63.222 62.100 -0.021 0.000 1.135 224 T CB -0.247 68.600 68.868 -0.035 0.000 0.869 224 T HN 0.299 nan 8.240 nan 0.000 0.466 225 A N 1.206 124.011 122.820 -0.025 0.000 2.168 225 A HA 0.033 4.345 4.320 -0.013 0.000 0.215 225 A C 2.118 179.696 177.584 -0.011 0.000 1.152 225 A CA 0.939 52.962 52.037 -0.024 0.000 0.716 225 A CB -0.309 18.675 19.000 -0.026 0.000 0.794 225 A HN 0.422 nan 8.150 nan 0.000 0.465 226 K N 0.147 120.545 120.400 -0.003 0.000 2.366 226 K HA -0.043 4.269 4.320 -0.013 0.000 0.198 226 K C 0.112 176.722 176.600 0.016 0.000 1.044 226 K CA 0.490 56.780 56.287 0.005 0.000 0.973 226 K CB 0.082 32.585 32.500 0.006 0.000 0.767 226 K HN 0.327 nan 8.250 nan 0.000 0.475 227 D N 1.343 121.756 120.400 0.021 0.000 2.359 227 D HA -0.022 4.610 4.640 -0.013 0.000 0.250 227 D C 0.284 176.607 176.300 0.037 0.000 1.264 227 D CA 0.282 54.309 54.000 0.046 0.000 0.911 227 D CB 0.895 41.737 40.800 0.070 0.000 1.056 227 D HN 0.033 nan 8.370 nan 0.000 0.499 228 E N 2.700 122.925 120.200 0.042 0.000 2.216 228 E HA -0.094 4.248 4.350 -0.013 0.000 0.192 228 E C 1.642 178.270 176.600 0.046 0.000 0.988 228 E CA 0.555 56.974 56.400 0.033 0.000 0.834 228 E CB 0.312 30.029 29.700 0.028 0.000 0.772 228 E HN 0.391 nan 8.360 nan 0.000 0.479 229 K N 0.429 120.878 120.400 0.082 0.000 2.001 229 K HA -0.148 4.164 4.320 -0.013 0.000 0.208 229 K C 2.082 178.748 176.600 0.111 0.000 1.048 229 K CA 0.973 57.331 56.287 0.118 0.000 0.932 229 K CB -0.173 32.434 32.500 0.179 0.000 0.715 229 K HN 0.142 nan 8.250 nan 0.000 0.437 230 L N 2.006 123.281 121.223 0.087 0.000 2.042 230 L HA -0.193 4.140 4.340 -0.013 0.000 0.210 230 L C 1.966 178.775 176.870 -0.101 0.000 1.076 230 L CA 1.639 56.387 54.840 -0.152 0.000 0.749 230 L CB -0.931 40.946 42.059 -0.304 0.000 0.893 230 L HN 0.218 nan 8.230 nan 0.000 0.432 231 I N 0.285 120.828 120.570 -0.044 0.000 2.286 231 I HA -0.216 3.946 4.170 -0.013 0.000 0.248 231 I C 2.748 178.858 176.117 -0.013 0.000 1.115 231 I CA 1.585 62.866 61.300 -0.032 0.000 1.392 231 I CB -1.478 36.512 38.000 -0.016 0.000 1.065 231 I HN 0.527 nan 8.210 nan 0.000 0.418 232 S N 0.362 116.066 115.700 0.008 0.000 2.423 232 S HA -0.069 4.393 4.470 -0.013 0.000 0.231 232 S C 2.059 176.670 174.600 0.019 0.000 1.014 232 S CA 0.822 59.033 58.200 0.018 0.000 0.965 232 S CB -0.806 62.411 63.200 0.029 0.000 0.785 232 S HN 0.212 nan 8.310 nan 0.000 0.495 233 V N 1.651 121.577 119.914 0.019 0.000 2.307 233 V HA -0.084 4.028 4.120 -0.013 0.000 0.245 233 V C 2.540 178.635 176.094 0.002 0.000 1.045 233 V CA 1.390 63.702 62.300 0.020 0.000 1.024 233 V CB -0.870 30.969 31.823 0.026 0.000 0.651 233 V HN 0.366 nan 8.190 nan 0.000 0.449 234 L N 0.036 121.245 121.223 -0.023 0.000 2.079 234 L HA -0.182 4.150 4.340 -0.013 0.000 0.210 234 L C 2.317 179.187 176.870 -0.000 0.000 1.081 234 L CA 1.785 56.612 54.840 -0.021 0.000 0.752 234 L CB -1.027 41.006 42.059 -0.043 0.000 0.896 234 L HN 0.309 nan 8.230 nan 0.000 0.433 235 K N -0.748 119.655 120.400 0.004 0.000 2.362 235 K HA -0.064 4.249 4.320 -0.013 0.000 0.200 235 K C 1.997 178.610 176.600 0.021 0.000 1.046 235 K CA 0.491 56.786 56.287 0.012 0.000 0.952 235 K CB -0.183 32.325 32.500 0.012 0.000 0.753 235 K HN 0.300 nan 8.250 nan 0.000 0.466 236 L N 0.708 121.946 121.223 0.025 0.000 2.263 236 L HA -0.196 4.137 4.340 -0.013 0.000 0.216 236 L C 1.821 178.720 176.870 0.048 0.000 1.111 236 L CA 1.100 55.959 54.840 0.032 0.000 0.773 236 L CB -0.302 41.776 42.059 0.032 0.000 0.906 236 L HN 0.201 nan 8.230 nan 0.000 0.439 237 L N -1.010 120.246 121.223 0.055 0.000 2.592 237 L HA 0.061 4.393 4.340 -0.013 0.000 0.227 237 L C 0.889 177.801 176.870 0.071 0.000 1.127 237 L CA -0.362 54.528 54.840 0.084 0.000 0.884 237 L CB -0.135 41.975 42.059 0.086 0.000 1.065 237 L HN 0.096 nan 8.230 nan 0.000 0.457 238 E N 1.424 121.650 120.200 0.043 0.000 2.480 238 E HA -0.141 4.201 4.350 -0.013 0.000 0.258 238 E C 0.060 176.682 176.600 0.036 0.000 0.984 238 E CA 0.295 56.712 56.400 0.028 0.000 0.930 238 E CB 0.082 29.792 29.700 0.015 0.000 0.936 238 E HN 0.126 nan 8.360 nan 0.000 0.466 239 D N 2.848 123.267 120.400 0.033 0.000 2.811 239 D HA -0.252 4.380 4.640 -0.013 0.000 0.231 239 D C 0.623 176.971 176.300 0.080 0.000 1.157 239 D CA 1.057 55.082 54.000 0.042 0.000 0.716 239 D CB -0.542 40.266 40.800 0.013 0.000 1.077 239 D HN 0.638 nan 8.370 nan 0.000 0.428 240 R N -0.288 120.283 120.500 0.118 0.000 2.237 240 R HA 0.198 4.530 4.340 -0.013 0.000 0.195 240 R C 0.536 176.976 176.300 0.233 0.000 0.956 240 R CA 0.352 56.553 56.100 0.169 0.000 1.029 240 R CB 0.512 30.929 30.300 0.195 0.000 0.972 240 R HN 0.067 nan 8.270 nan 0.000 0.493 241 I N 2.636 123.326 120.570 0.200 0.000 2.437 241 I HA 0.123 4.286 4.170 -0.013 0.000 0.279 241 I C -0.747 175.481 176.117 0.186 0.000 1.028 241 I CA -1.002 60.383 61.300 0.142 0.000 1.142 241 I CB 1.397 39.407 38.000 0.018 0.000 1.266 241 I HN 0.081 nan 8.210 nan 0.000 0.461 242 D N 2.791 123.266 120.400 0.125 0.000 2.398 242 D HA 0.085 4.717 4.640 -0.013 0.000 0.247 242 D C 1.067 177.426 176.300 0.098 0.000 1.227 242 D CA -0.395 53.682 54.000 0.129 0.000 0.980 242 D CB 0.556 41.407 40.800 0.086 0.000 1.106 242 D HN 0.353 nan 8.370 nan 0.000 0.493 243 T N -0.509 114.121 114.554 0.127 0.000 2.759 243 T HA -0.170 4.172 4.350 -0.013 0.000 0.269 243 T C 1.241 175.934 174.700 -0.012 0.000 1.042 243 T CA 1.495 63.652 62.100 0.095 0.000 1.140 243 T CB -0.288 68.650 68.868 0.117 0.000 0.864 243 T HN 0.460 nan 8.240 nan 0.000 0.455 244 D N 0.404 120.802 120.400 -0.003 0.000 2.117 244 D HA -0.076 4.557 4.640 -0.013 0.000 0.198 244 D C 2.189 178.454 176.300 -0.058 0.000 0.982 244 D CA 1.211 55.195 54.000 -0.027 0.000 0.828 244 D CB -0.005 40.789 40.800 -0.009 0.000 0.967 244 D HN 0.310 nan 8.370 nan 0.000 0.464 245 T N 0.932 115.454 114.554 -0.055 0.000 2.746 245 T HA -0.192 4.151 4.350 -0.013 0.000 0.267 245 T C 1.837 176.413 174.700 -0.208 0.000 1.039 245 T CA 1.011 63.060 62.100 -0.086 0.000 1.142 245 T CB -0.122 68.723 68.868 -0.039 0.000 0.866 245 T HN 0.045 nan 8.240 nan 0.000 0.444 246 M N 1.022 120.439 119.600 -0.306 0.000 2.086 246 M HA 0.017 4.490 4.480 -0.013 0.000 0.261 246 M C 2.191 178.323 176.300 -0.279 0.000 1.067 246 M CA 1.481 56.494 55.300 -0.477 0.000 1.116 246 M CB -0.274 31.754 32.600 -0.954 0.000 1.348 246 M HN -0.014 nan 8.290 nan 0.000 0.407 247 R N -0.589 119.802 120.500 -0.182 0.000 2.096 247 R HA -0.165 4.167 4.340 -0.013 0.000 0.240 247 R C 2.124 178.392 176.300 -0.053 0.000 1.139 247 R CA 1.747 57.787 56.100 -0.099 0.000 0.952 247 R CB -0.857 29.398 30.300 -0.075 0.000 0.854 247 R HN 0.527 nan 8.270 nan 0.000 0.436 248 A N 0.964 123.744 122.820 -0.067 0.000 1.930 248 A HA -0.100 4.213 4.320 -0.013 0.000 0.217 248 A C 2.222 179.823 177.584 0.029 0.000 1.175 248 A CA 1.003 53.023 52.037 -0.030 0.000 0.627 248 A CB -0.431 18.539 19.000 -0.050 0.000 0.815 248 A HN 0.182 nan 8.150 nan 0.000 0.443 249 L N -0.439 120.756 121.223 -0.048 0.000 2.056 249 L HA -0.181 4.151 4.340 -0.013 0.000 0.207 249 L C 2.324 179.199 176.870 0.008 0.000 1.078 249 L CA 1.158 55.970 54.840 -0.047 0.000 0.749 249 L CB -0.643 41.302 42.059 -0.191 0.000 0.901 249 L HN 0.352 nan 8.230 nan 0.000 0.433 250 N N -0.346 118.340 118.700 -0.024 0.000 2.120 250 N HA -0.255 4.478 4.740 -0.013 0.000 0.188 250 N C 1.709 177.267 175.510 0.081 0.000 1.024 250 N CA 1.310 54.372 53.050 0.021 0.000 0.852 250 N CB -0.518 37.950 38.487 -0.032 0.000 1.003 250 N HN 0.314 nan 8.380 nan 0.000 0.424 251 Y N 2.092 122.361 120.300 -0.051 0.000 2.114 251 Y HA -0.288 4.254 4.550 -0.013 0.000 0.282 251 Y C 2.252 178.144 175.900 -0.013 0.000 1.165 251 Y CA 1.917 59.984 58.100 -0.056 0.000 1.148 251 Y CB -0.247 38.173 38.460 -0.068 0.000 0.972 251 Y HN 0.194 nan 8.280 nan 0.000 0.504 252 Q N -1.562 118.337 119.800 0.166 0.000 2.135 252 Q HA -0.276 4.057 4.340 -0.013 0.000 0.204 252 Q C 1.991 178.008 176.000 0.029 0.000 0.981 252 Q CA 2.031 57.891 55.803 0.095 0.000 0.856 252 Q CB -0.578 28.238 28.738 0.130 0.000 0.902 252 Q HN 0.705 nan 8.270 nan 0.000 0.425 253 Y N 1.668 121.938 120.300 -0.050 0.000 2.176 253 Y HA -0.145 4.398 4.550 -0.012 0.000 0.291 253 Y C 1.745 177.605 175.900 -0.066 0.000 1.122 253 Y CA 1.546 59.626 58.100 -0.033 0.000 1.128 253 Y CB 0.097 38.564 38.460 0.012 0.000 1.005 253 Y HN 0.024 nan 8.280 nan 0.000 0.509 254 D N -0.722 119.635 120.400 -0.073 0.000 2.144 254 D HA -0.104 4.529 4.640 -0.013 0.000 0.207 254 D C 2.295 178.444 176.300 -0.252 0.000 0.970 254 D CA 1.581 55.484 54.000 -0.162 0.000 0.853 254 D CB -0.298 40.456 40.800 -0.076 0.000 1.007 254 D HN 0.297 nan 8.370 nan 0.000 0.469 255 V N 1.705 121.400 119.914 -0.366 0.000 2.231 255 V HA -0.155 3.958 4.120 -0.013 0.000 0.240 255 V C 2.064 177.955 176.094 -0.338 0.000 1.039 255 V CA 1.512 63.549 62.300 -0.439 0.000 0.998 255 V CB -0.524 30.754 31.823 -0.908 0.000 0.639 255 V HN 0.112 nan 8.190 nan 0.000 0.451 256 E N 0.049 120.033 120.200 -0.360 0.000 2.516 256 E HA -0.063 4.279 4.350 -0.013 0.000 0.199 256 E C 0.241 176.756 176.600 -0.142 0.000 1.069 256 E CA -0.046 56.246 56.400 -0.179 0.000 0.876 256 E CB -0.027 29.623 29.700 -0.083 0.000 0.843 256 E HN 0.396 nan 8.360 nan 0.000 0.530 257 K N 0.756 121.035 120.400 -0.202 0.000 3.016 257 K HA -0.203 4.109 4.320 -0.013 0.000 0.262 257 K C -0.489 176.011 176.600 -0.166 0.000 1.043 257 K CA 0.772 56.919 56.287 -0.234 0.000 0.761 257 K CB -1.503 30.887 32.500 -0.183 0.000 1.230 257 K HN 0.163 nan 8.250 nan 0.000 0.485 258 K N 1.518 121.858 120.400 -0.100 0.000 2.326 258 K HA 0.052 4.365 4.320 -0.013 0.000 0.275 258 K C 0.353 176.973 176.600 0.033 0.000 1.018 258 K CA -0.369 55.909 56.287 -0.015 0.000 0.962 258 K CB 0.545 33.068 32.500 0.038 0.000 0.953 258 K HN 0.068 nan 8.250 nan 0.000 0.475 259 D N 1.674 122.108 120.400 0.056 0.000 2.443 259 D HA -0.039 4.593 4.640 -0.013 0.000 0.239 259 D C 0.723 177.146 176.300 0.205 0.000 1.136 259 D CA 0.216 54.285 54.000 0.116 0.000 0.879 259 D CB 1.336 42.172 40.800 0.061 0.000 1.195 259 D HN 0.575 nan 8.370 nan 0.000 0.443 260 A N 5.322 128.304 122.820 0.270 0.000 1.877 260 A HA -0.198 4.114 4.320 -0.013 0.000 0.216 260 A C 2.222 179.863 177.584 0.094 0.000 1.186 260 A CA 1.631 53.770 52.037 0.169 0.000 0.620 260 A CB -0.362 18.681 19.000 0.072 0.000 0.822 260 A HN 0.766 nan 8.150 nan 0.000 0.443 261 R N -0.224 120.323 120.500 0.078 0.000 2.091 261 R HA -0.180 4.153 4.340 -0.013 0.000 0.238 261 R C 2.085 178.426 176.300 0.068 0.000 1.136 261 R CA 1.853 57.989 56.100 0.061 0.000 0.959 261 R CB -0.263 30.066 30.300 0.047 0.000 0.856 261 R HN 0.720 nan 8.270 nan 0.000 0.437 262 E N -0.036 120.207 120.200 0.072 0.000 2.110 262 E HA -0.193 4.149 4.350 -0.013 0.000 0.193 262 E C 2.026 178.676 176.600 0.083 0.000 0.988 262 E CA 1.344 57.785 56.400 0.068 0.000 0.804 262 E CB -0.077 29.660 29.700 0.061 0.000 0.745 262 E HN 0.414 nan 8.360 nan 0.000 0.458 263 I N 1.009 121.636 120.570 0.094 0.000 2.252 263 I HA -0.240 3.922 4.170 -0.013 0.000 0.245 263 I C 2.510 178.696 176.117 0.115 0.000 1.102 263 I CA 0.897 62.258 61.300 0.100 0.000 1.385 263 I CB -0.207 37.852 38.000 0.097 0.000 1.064 263 I HN 0.073 nan 8.210 nan 0.000 0.414 264 A N 0.323 123.201 122.820 0.097 0.000 1.873 264 A HA -0.238 4.074 4.320 -0.013 0.000 0.215 264 A C 2.292 179.972 177.584 0.161 0.000 1.186 264 A CA 1.765 53.874 52.037 0.120 0.000 0.616 264 A CB -0.593 18.453 19.000 0.077 0.000 0.823 264 A HN 0.387 nan 8.150 nan 0.000 0.442 265 M N -0.544 119.123 119.600 0.111 0.000 2.117 265 M HA -0.084 4.389 4.480 -0.013 0.000 0.262 265 M C 2.188 178.540 176.300 0.087 0.000 1.065 265 M CA 2.203 57.556 55.300 0.087 0.000 1.114 265 M CB -0.321 32.317 32.600 0.063 0.000 1.361 265 M HN 0.278 nan 8.290 nan 0.000 0.408 266 S N -0.838 114.924 115.700 0.102 0.000 2.406 266 S HA -0.060 4.402 4.470 -0.013 0.000 0.228 266 S C 1.621 176.290 174.600 0.116 0.000 1.020 266 S CA 0.855 59.109 58.200 0.090 0.000 0.965 266 S CB -0.534 62.721 63.200 0.091 0.000 0.798 266 S HN 0.625 nan 8.310 nan 0.000 0.488 267 F N 2.125 122.086 119.950 0.018 0.000 2.113 267 F HA 0.035 4.554 4.527 -0.012 0.000 0.297 267 F C 1.714 177.522 175.800 0.014 0.000 1.103 267 F CA 1.321 59.330 58.000 0.013 0.000 1.248 267 F CB -0.375 38.631 39.000 0.011 0.000 0.999 267 F HN 0.140 nan 8.300 nan 0.000 0.475 268 L N 0.096 121.344 121.223 0.042 0.000 2.093 268 L HA -0.209 4.123 4.340 -0.013 0.000 0.208 268 L C 2.520 179.327 176.870 -0.105 0.000 1.085 268 L CA 1.269 56.075 54.840 -0.057 0.000 0.755 268 L CB -0.663 41.433 42.059 0.061 0.000 0.904 268 L HN 0.053 nan 8.230 nan 0.000 0.435 269 K N -0.125 120.242 120.400 -0.055 0.000 2.026 269 K HA -0.230 4.082 4.320 -0.013 0.000 0.208 269 K C 1.975 178.520 176.600 -0.091 0.000 1.048 269 K CA 1.245 57.501 56.287 -0.051 0.000 0.929 269 K CB -0.257 32.233 32.500 -0.018 0.000 0.713 269 K HN 0.298 nan 8.250 nan 0.000 0.439 270 E N 0.946 121.072 120.200 -0.123 0.000 2.204 270 E HA -0.198 4.144 4.350 -0.013 0.000 0.195 270 E C 1.583 178.054 176.600 -0.214 0.000 0.990 270 E CA 1.058 57.371 56.400 -0.146 0.000 0.821 270 E CB 0.287 29.909 29.700 -0.129 0.000 0.750 270 E HN 0.239 nan 8.360 nan 0.000 0.477 271 Q N -1.107 118.500 119.800 -0.323 0.000 2.392 271 Q HA 0.069 4.402 4.340 -0.013 0.000 0.203 271 Q C 1.151 177.050 176.000 -0.169 0.000 0.917 271 Q CA 0.792 56.405 55.803 -0.316 0.000 0.939 271 Q CB 1.135 29.563 28.738 -0.517 0.000 1.063 271 Q HN 0.466 nan 8.270 nan 0.000 0.516 272 G N 0.869 109.593 108.800 -0.127 0.000 2.141 272 G HA2 -0.255 3.697 3.960 -0.013 0.000 0.242 272 G HA3 -0.255 3.697 3.960 -0.013 0.000 0.242 272 G C 0.721 175.588 174.900 -0.056 0.000 0.982 272 G CA 0.418 45.474 45.100 -0.074 0.000 0.662 272 G HN 0.380 nan 8.290 nan 0.000 0.527 273 L N -0.267 120.916 121.223 -0.067 0.000 2.446 273 L HA 0.363 4.696 4.340 -0.013 0.000 0.219 273 L C 1.423 178.286 176.870 -0.012 0.000 1.116 273 L CA 1.067 55.886 54.840 -0.034 0.000 0.844 273 L CB 0.114 42.153 42.059 -0.032 0.000 0.970 273 L HN 0.511 nan 8.230 nan 0.000 0.457 274 V N -4.953 114.951 119.914 -0.016 0.000 3.160 274 V HA 0.516 4.629 4.120 -0.013 0.000 0.310 274 V C -0.096 175.995 176.094 -0.005 0.000 1.181 274 V CA -1.227 61.073 62.300 -0.000 0.000 1.047 274 V CB 1.923 33.753 31.823 0.012 0.000 1.068 274 V HN 0.158 nan 8.190 nan 0.000 0.441 275 K N 0.000 120.402 120.400 0.003 0.000 2.780 275 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 275 K CA 0.000 56.288 56.287 0.001 0.000 0.838 275 K CB 0.000 32.500 32.500 0.001 0.000 1.064 275 K HN 0.000 nan 8.250 nan 0.000 0.543