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 3gob_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATFVRNAWY VAALPEELSE KPLGRTILDT PLALYRQPDG VVAALLDICP DATA SEQUENCE HRFAPLSDGI LVNGHLQCPY HGLEFDGGGQ CVHNPHGNGA RPASLNVRSF DATA SEQUENCE PVVERDALIW IWPGDPALAD PGAIPDFGCR VDPAYRTVGG YGHVDCNYKL DATA SEQUENCE LVDNLMDLGH AQYVHRANAQ TDAFDRLERE VIVGDGEIQA LMKIPGGTPS DATA SEQUENCE VLMAKFLRGA NTPVDAWNDI RWNKVSAMLN FIAVAPEGTP KEQSIHSRGT DATA SEQUENCE HILTPETEAS CHYFFGSSRN FGIDDPEMDG VLRSWQAQAL VKEDKVVVEA DATA SEQUENCE IERRRAYVEA NGIRPAMLSC DEAAVRVSRE IEKLEQLEAA RL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.226 176.300 -0.124 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.066 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.044 0.000 1.302 2 A N 1.112 123.799 122.820 -0.222 0.000 2.169 2 A HA 0.391 4.709 4.320 -0.003 0.000 0.210 2 A C 0.697 177.981 177.584 -0.500 0.000 1.168 2 A CA 1.194 53.014 52.037 -0.362 0.000 0.813 2 A CB -0.041 18.666 19.000 -0.488 0.000 0.861 2 A HN 1.410 nan 8.150 nan 0.000 0.481 3 T N -2.445 111.853 114.554 -0.427 0.000 2.422 3 T HA -0.156 4.192 4.350 -0.003 0.000 0.524 3 T C -0.475 174.022 174.700 -0.338 0.000 0.835 3 T CA 0.635 62.570 62.100 -0.276 0.000 2.787 3 T CB -2.946 65.840 68.868 -0.136 0.000 1.749 3 T HN 0.521 nan 8.240 nan 0.000 0.524 4 F N 0.792 120.766 119.950 0.040 0.000 2.588 4 F HA 0.649 5.175 4.527 -0.002 0.000 0.314 4 F C 0.439 176.264 175.800 0.043 0.000 1.069 4 F CA -1.738 56.276 58.000 0.023 0.000 0.931 4 F CB 2.207 41.155 39.000 -0.086 0.000 1.260 4 F HN 0.339 nan 8.300 nan 0.000 0.465 5 V N 3.619 123.717 119.914 0.306 0.000 2.304 5 V HA 0.227 4.345 4.120 -0.003 0.000 0.262 5 V C 0.836 177.017 176.094 0.146 0.000 1.061 5 V CA -0.224 62.198 62.300 0.203 0.000 0.872 5 V CB 0.591 32.549 31.823 0.226 0.000 1.077 5 V HN 0.748 nan 8.190 nan 0.000 0.480 6 R N 2.182 122.710 120.500 0.047 0.000 2.148 6 R HA 0.031 4.369 4.340 -0.003 0.000 0.223 6 R C 0.313 176.417 176.300 -0.327 0.000 1.088 6 R CA 0.558 56.609 56.100 -0.081 0.000 0.985 6 R CB 0.076 30.353 30.300 -0.037 0.000 0.880 6 R HN 0.557 nan 8.270 nan 0.000 0.451 7 N N 1.276 119.795 118.700 -0.302 0.000 2.968 7 N HA 0.256 4.994 4.740 -0.003 0.000 0.271 7 N C -0.908 174.032 175.510 -0.951 0.000 1.174 7 N CA 0.208 52.899 53.050 -0.598 0.000 1.096 7 N CB 1.227 39.714 38.487 -0.001 0.000 1.403 7 N HN 0.201 nan 8.380 nan 0.000 0.522 8 A N 0.441 122.319 122.820 -1.569 0.000 2.567 8 A HA 0.471 4.789 4.320 -0.003 0.000 0.291 8 A C -1.808 175.279 177.584 -0.828 0.000 1.048 8 A CA -0.925 50.516 52.037 -0.993 0.000 0.661 8 A CB 0.598 19.312 19.000 -0.476 0.000 1.288 8 A HN 0.333 nan 8.150 nan 0.000 0.424 9 W N 0.193 121.362 121.300 -0.218 0.000 2.315 9 W HA 0.630 5.288 4.660 -0.003 0.000 0.316 9 W C -0.645 175.896 176.519 0.037 0.000 1.211 9 W CA 0.687 58.085 57.345 0.087 0.000 1.201 9 W CB 0.764 30.264 29.460 0.066 0.000 1.184 9 W HN 0.580 nan 8.180 nan 0.000 0.544 10 Y N 0.931 121.553 120.300 0.536 0.000 2.512 10 Y HA 0.466 5.014 4.550 -0.004 0.000 0.348 10 Y C -0.123 175.815 175.900 0.063 0.000 0.990 10 Y CA -1.446 56.826 58.100 0.286 0.000 1.033 10 Y CB 1.261 39.747 38.460 0.042 0.000 1.259 10 Y HN -0.072 nan 8.280 nan 0.000 0.461 11 V N 2.792 122.557 119.914 -0.249 0.000 2.488 11 V HA 0.274 4.393 4.120 -0.003 0.000 0.277 11 V C 0.572 176.331 176.094 -0.558 0.000 1.046 11 V CA 0.453 62.266 62.300 -0.811 0.000 0.986 11 V CB 0.812 31.835 31.823 -1.334 0.000 0.989 11 V HN 1.045 nan 8.190 nan 0.000 0.475 12 A N 4.142 126.687 122.820 -0.458 0.000 2.197 12 A HA 0.805 5.123 4.320 -0.003 0.000 0.210 12 A C 0.834 178.241 177.584 -0.294 0.000 1.180 12 A CA 0.766 52.639 52.037 -0.274 0.000 0.846 12 A CB 0.237 19.132 19.000 -0.176 0.000 0.884 12 A HN 1.296 nan 8.150 nan 0.000 0.487 13 A N -1.429 121.079 122.820 -0.520 0.000 2.544 13 A HA 0.579 4.898 4.320 -0.003 0.000 0.291 13 A C -1.495 175.856 177.584 -0.389 0.000 1.055 13 A CA -0.597 51.259 52.037 -0.302 0.000 0.651 13 A CB 0.019 18.907 19.000 -0.187 0.000 1.296 13 A HN 0.237 nan 8.150 nan 0.000 0.431 14 L N 0.776 121.900 121.223 -0.165 0.000 2.325 14 L HA 0.381 4.719 4.340 -0.003 0.000 0.279 14 L C -1.610 175.176 176.870 -0.139 0.000 1.054 14 L CA -2.028 52.712 54.840 -0.166 0.000 0.804 14 L CB 1.708 43.729 42.059 -0.063 0.000 1.200 14 L HN 0.513 nan 8.230 nan 0.000 0.436 15 P HA -0.243 nan 4.420 nan 0.000 0.216 15 P C 1.148 178.405 177.300 -0.072 0.000 1.154 15 P CA 1.233 64.274 63.100 -0.097 0.000 0.865 15 P CB 0.066 31.716 31.700 -0.083 0.000 0.789 16 E N 0.359 120.520 120.200 -0.066 0.000 2.333 16 E HA -0.216 4.132 4.350 -0.003 0.000 0.198 16 E C 1.349 177.919 176.600 -0.050 0.000 1.007 16 E CA 1.239 57.609 56.400 -0.050 0.000 0.845 16 E CB -0.883 28.790 29.700 -0.045 0.000 0.766 16 E HN 0.429 nan 8.360 nan 0.000 0.507 17 E N 0.534 120.695 120.200 -0.065 0.000 2.299 17 E HA 0.127 4.475 4.350 -0.003 0.000 0.193 17 E C 0.530 177.094 176.600 -0.059 0.000 0.998 17 E CA 0.071 56.428 56.400 -0.072 0.000 0.851 17 E CB 0.226 29.862 29.700 -0.107 0.000 0.795 17 E HN 0.251 nan 8.360 nan 0.000 0.492 18 L N 0.944 122.136 121.223 -0.051 0.000 2.343 18 L HA 0.320 4.658 4.340 -0.003 0.000 0.275 18 L C 0.371 177.239 176.870 -0.005 0.000 1.056 18 L CA -0.507 54.317 54.840 -0.026 0.000 0.804 18 L CB 1.431 43.467 42.059 -0.038 0.000 1.203 18 L HN 0.030 nan 8.230 nan 0.000 0.440 19 S N 0.047 115.763 115.700 0.026 0.000 2.873 19 S HA 0.241 4.709 4.470 -0.003 0.000 0.303 19 S C 0.253 174.902 174.600 0.082 0.000 1.222 19 S CA -0.877 57.345 58.200 0.036 0.000 0.923 19 S CB 1.272 64.482 63.200 0.018 0.000 1.286 19 S HN 0.596 nan 8.310 nan 0.000 0.571 20 E N 0.465 120.706 120.200 0.068 0.000 2.347 20 E HA 0.026 4.374 4.350 -0.003 0.000 0.196 20 E C 0.234 176.865 176.600 0.051 0.000 1.008 20 E CA 0.463 56.913 56.400 0.085 0.000 0.852 20 E CB 0.019 29.748 29.700 0.048 0.000 0.783 20 E HN 0.342 nan 8.360 nan 0.000 0.505 21 K N 2.328 122.749 120.400 0.035 0.000 2.267 21 K HA 0.172 4.490 4.320 -0.003 0.000 0.282 21 K C -2.618 173.999 176.600 0.029 0.000 1.078 21 K CA -2.280 54.014 56.287 0.011 0.000 0.903 21 K CB 0.825 33.327 32.500 0.002 0.000 1.111 21 K HN -0.263 nan 8.250 nan 0.000 0.475 22 P HA -0.113 nan 4.420 nan 0.000 0.266 22 P C -1.154 176.162 177.300 0.026 0.000 1.193 22 P CA -0.244 62.885 63.100 0.048 0.000 0.770 22 P CB 0.418 32.105 31.700 -0.022 0.000 0.836 23 L N 2.888 124.130 121.223 0.033 0.000 2.313 23 L HA 0.680 5.018 4.340 -0.003 0.000 0.283 23 L C 0.034 176.891 176.870 -0.022 0.000 1.013 23 L CA -0.201 54.629 54.840 -0.017 0.000 0.816 23 L CB 1.045 43.075 42.059 -0.049 0.000 1.236 23 L HN 0.418 nan 8.230 nan 0.000 0.419 24 G N 4.345 113.125 108.800 -0.034 0.000 2.319 24 G HA2 0.608 4.566 3.960 -0.003 0.000 0.308 24 G HA3 0.608 4.566 3.960 -0.003 0.000 0.308 24 G C -0.881 173.987 174.900 -0.054 0.000 1.117 24 G CA -0.513 44.566 45.100 -0.033 0.000 0.903 24 G HN 0.772 nan 8.290 nan 0.000 0.436 25 R N 1.141 121.601 120.500 -0.067 0.000 2.626 25 R HA 0.521 4.859 4.340 -0.003 0.000 0.274 25 R C -0.835 175.432 176.300 -0.055 0.000 1.031 25 R CA -0.485 55.572 56.100 -0.072 0.000 0.898 25 R CB 1.655 31.852 30.300 -0.171 0.000 1.222 25 R HN 0.443 nan 8.270 nan 0.000 0.455 26 T N 4.944 119.519 114.554 0.034 0.000 2.767 26 T HA 0.495 4.843 4.350 -0.003 0.000 0.288 26 T C -0.483 174.244 174.700 0.046 0.000 0.963 26 T CA -0.327 61.782 62.100 0.014 0.000 1.019 26 T CB 0.532 69.417 68.868 0.029 0.000 0.923 26 T HN 0.232 nan 8.240 nan 0.000 0.468 27 I N 4.620 125.115 120.570 -0.124 0.000 2.418 27 I HA 0.308 4.477 4.170 -0.003 0.000 0.287 27 I C 0.548 176.425 176.117 -0.401 0.000 1.008 27 I CA -0.936 60.227 61.300 -0.229 0.000 1.104 27 I CB 1.440 39.273 38.000 -0.278 0.000 1.264 27 I HN 0.738 nan 8.210 nan 0.000 0.438 28 L N 6.662 127.492 121.223 -0.655 0.000 3.739 28 L HA -0.263 4.075 4.340 -0.003 0.000 0.442 28 L C 0.054 176.669 176.870 -0.425 0.000 1.241 28 L CA 0.326 54.538 54.840 -1.047 0.000 0.819 28 L CB -1.603 39.911 42.059 -0.907 0.000 1.679 28 L HN 0.752 nan 8.230 nan 0.000 0.889 29 D N -1.488 118.786 120.400 -0.209 0.000 3.059 29 D HA -0.142 4.497 4.640 -0.003 0.000 0.220 29 D C 0.505 176.783 176.300 -0.036 0.000 1.169 29 D CA 1.823 55.818 54.000 -0.009 0.000 0.902 29 D CB -0.640 40.252 40.800 0.155 0.000 1.116 29 D HN 0.610 nan 8.370 nan 0.000 0.417 30 T N 1.669 116.159 114.554 -0.106 0.000 2.772 30 T HA 0.409 4.757 4.350 -0.003 0.000 0.288 30 T C -2.389 172.234 174.700 -0.128 0.000 0.994 30 T CA -1.182 60.859 62.100 -0.099 0.000 0.951 30 T CB 2.682 71.465 68.868 -0.141 0.000 0.933 30 T HN -0.086 nan 8.240 nan 0.000 0.447 31 P HA 0.338 nan 4.420 nan 0.000 0.282 31 P C -0.900 176.343 177.300 -0.095 0.000 1.274 31 P CA -0.362 62.697 63.100 -0.068 0.000 0.770 31 P CB 0.797 32.479 31.700 -0.030 0.000 0.867 32 L N 2.698 123.847 121.223 -0.124 0.000 2.333 32 L HA 0.748 5.086 4.340 -0.003 0.000 0.269 32 L C 0.372 177.214 176.870 -0.047 0.000 1.010 32 L CA -1.168 53.592 54.840 -0.134 0.000 0.818 32 L CB 2.118 44.029 42.059 -0.247 0.000 1.306 32 L HN 0.298 nan 8.230 nan 0.000 0.430 33 A N 3.748 126.578 122.820 0.018 0.000 2.267 33 A HA 0.746 5.064 4.320 -0.003 0.000 0.315 33 A C -0.817 176.860 177.584 0.154 0.000 1.297 33 A CA -0.374 51.712 52.037 0.082 0.000 0.865 33 A CB 0.310 19.373 19.000 0.105 0.000 1.165 33 A HN 0.606 nan 8.150 nan 0.000 0.513 34 L N 3.641 124.933 121.223 0.115 0.000 2.313 34 L HA 0.761 5.099 4.340 -0.003 0.000 0.283 34 L C -0.570 176.412 176.870 0.187 0.000 1.013 34 L CA -0.809 54.081 54.840 0.083 0.000 0.816 34 L CB 1.155 43.200 42.059 -0.024 0.000 1.236 34 L HN 0.839 nan 8.230 nan 0.000 0.419 35 Y N 0.757 121.057 120.300 -0.001 0.000 2.624 35 Y HA 0.597 5.144 4.550 -0.006 0.000 0.334 35 Y C -1.171 174.736 175.900 0.011 0.000 1.155 35 Y CA -1.395 56.707 58.100 0.003 0.000 1.046 35 Y CB 1.385 39.856 38.460 0.019 0.000 1.316 35 Y HN 0.478 nan 8.280 nan 0.000 0.457 36 R N 2.656 123.204 120.500 0.080 0.000 2.294 36 R HA 0.391 4.729 4.340 -0.003 0.000 0.319 36 R C -0.845 175.519 176.300 0.106 0.000 0.984 36 R CA -0.398 55.704 56.100 0.003 0.000 0.861 36 R CB 1.140 31.448 30.300 0.013 0.000 1.104 36 R HN 0.945 nan 8.270 nan 0.000 0.451 37 Q N 4.609 124.435 119.800 0.044 0.000 2.471 37 Q HA 0.128 4.466 4.340 -0.003 0.000 0.223 37 Q C -1.488 174.555 176.000 0.072 0.000 1.045 37 Q CA -1.698 54.179 55.803 0.124 0.000 0.956 37 Q CB 0.625 29.416 28.738 0.089 0.000 1.249 37 Q HN 0.499 nan 8.270 nan 0.000 0.549 38 P HA -0.197 nan 4.420 nan 0.000 0.219 38 P C 0.202 177.511 177.300 0.016 0.000 1.146 38 P CA 1.460 64.576 63.100 0.026 0.000 0.808 38 P CB 0.083 31.786 31.700 0.004 0.000 0.779 39 D N -1.309 119.102 120.400 0.018 0.000 2.349 39 D HA 0.071 4.710 4.640 -0.003 0.000 0.224 39 D C 1.498 177.802 176.300 0.006 0.000 1.029 39 D CA 0.616 54.623 54.000 0.011 0.000 0.879 39 D CB -0.948 39.860 40.800 0.014 0.000 0.906 39 D HN 0.279 nan 8.370 nan 0.000 0.528 40 G N -0.673 108.131 108.800 0.007 0.000 2.199 40 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.254 40 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.254 40 G C 0.173 175.065 174.900 -0.013 0.000 0.982 40 G CA 0.199 45.297 45.100 -0.002 0.000 0.632 40 G HN 0.398 nan 8.290 nan 0.000 0.529 41 V N 1.568 121.473 119.914 -0.015 0.000 2.530 41 V HA 0.485 4.603 4.120 -0.003 0.000 0.282 41 V C 1.180 177.229 176.094 -0.075 0.000 1.048 41 V CA -0.612 61.669 62.300 -0.032 0.000 0.997 41 V CB 1.677 33.489 31.823 -0.019 0.000 0.987 41 V HN 0.231 nan 8.190 nan 0.000 0.477 42 V N 4.583 124.446 119.914 -0.086 0.000 2.614 42 V HA 0.593 4.712 4.120 -0.003 0.000 0.291 42 V C 0.602 176.580 176.094 -0.194 0.000 1.049 42 V CA 0.146 62.359 62.300 -0.145 0.000 1.038 42 V CB 1.271 33.038 31.823 -0.094 0.000 0.980 42 V HN 1.063 nan 8.190 nan 0.000 0.481 43 A N 4.164 126.747 122.820 -0.395 0.000 2.374 43 A HA 0.942 5.260 4.320 -0.003 0.000 0.317 43 A C -0.341 177.091 177.584 -0.254 0.000 1.094 43 A CA -0.358 51.459 52.037 -0.367 0.000 0.765 43 A CB 1.830 20.470 19.000 -0.600 0.000 1.268 43 A HN 1.362 nan 8.150 nan 0.000 0.438 44 A N 2.150 124.956 122.820 -0.024 0.000 2.410 44 A HA 0.647 4.966 4.320 -0.003 0.000 0.289 44 A C -0.883 176.847 177.584 0.243 0.000 1.200 44 A CA -0.257 51.832 52.037 0.086 0.000 0.751 44 A CB 0.187 19.247 19.000 0.099 0.000 1.161 44 A HN 0.755 nan 8.150 nan 0.000 0.459 45 L N 1.927 123.290 121.223 0.234 0.000 2.330 45 L HA 0.539 4.877 4.340 -0.003 0.000 0.271 45 L C -0.170 176.854 176.870 0.257 0.000 1.013 45 L CA -1.261 53.737 54.840 0.263 0.000 0.816 45 L CB 1.627 43.789 42.059 0.172 0.000 1.287 45 L HN 0.647 nan 8.230 nan 0.000 0.435 46 L N 1.543 122.967 121.223 0.335 0.000 2.513 46 L HA 0.017 4.356 4.340 -0.003 0.000 0.272 46 L C 0.493 177.416 176.870 0.088 0.000 1.187 46 L CA 0.474 55.481 54.840 0.278 0.000 0.895 46 L CB 0.041 42.246 42.059 0.244 0.000 1.147 46 L HN 0.488 nan 8.230 nan 0.000 0.483 47 D N 5.871 126.299 120.400 0.046 0.000 2.982 47 D HA 0.185 4.824 4.640 -0.003 0.000 0.238 47 D C -0.641 175.674 176.300 0.026 0.000 1.168 47 D CA 0.441 54.453 54.000 0.020 0.000 0.947 47 D CB -0.642 40.161 40.800 0.005 0.000 1.147 47 D HN 0.440 nan 8.370 nan 0.000 0.450 48 I N 0.841 121.429 120.570 0.029 0.000 2.560 48 I HA 0.083 4.251 4.170 -0.003 0.000 0.283 48 I C -0.268 175.912 176.117 0.104 0.000 1.115 48 I CA -0.937 60.407 61.300 0.073 0.000 1.066 48 I CB 1.652 39.662 38.000 0.017 0.000 1.221 48 I HN -0.008 nan 8.210 nan 0.000 0.450 49 C N 8.052 127.451 119.300 0.165 0.000 2.648 49 C HA 0.168 4.626 4.460 -0.003 0.000 0.419 49 C C -0.798 174.371 174.990 0.298 0.000 1.352 49 C CA -0.816 58.306 59.018 0.173 0.000 1.816 49 C CB 0.535 28.438 27.740 0.272 0.000 2.598 49 C HN 0.614 nan 8.230 nan 0.000 0.598 50 P HA -0.138 nan 4.420 nan 0.000 0.219 50 P C 1.329 178.781 177.300 0.253 0.000 1.146 50 P CA 1.454 64.726 63.100 0.286 0.000 0.808 50 P CB -0.229 31.624 31.700 0.255 0.000 0.779 51 H N 0.038 119.177 119.070 0.114 0.000 2.300 51 H HA 0.088 4.642 4.556 -0.003 0.000 0.302 51 H C 1.018 176.200 175.328 -0.243 0.000 1.049 51 H CA 1.225 57.250 56.048 -0.038 0.000 1.254 51 H CB 0.239 29.992 29.762 -0.014 0.000 1.396 51 H HN -0.107 nan 8.280 nan 0.000 0.518 52 R N -0.895 119.349 120.500 -0.426 0.000 2.596 52 R HA 0.114 4.453 4.340 -0.003 0.000 0.369 52 R C -0.490 175.601 176.300 -0.348 0.000 1.042 52 R CA 0.083 55.781 56.100 -0.669 0.000 1.120 52 R CB 0.643 30.598 30.300 -0.576 0.000 1.353 52 R HN 0.466 nan 8.270 nan 0.000 0.564 53 F N -1.264 118.743 119.950 0.095 0.000 2.884 53 F HA -0.289 4.236 4.527 -0.003 0.000 0.294 53 F C 0.738 176.599 175.800 0.102 0.000 0.723 53 F CA -0.042 58.011 58.000 0.087 0.000 1.294 53 F CB -1.756 37.277 39.000 0.055 0.000 1.551 53 F HN 0.153 nan 8.300 nan 0.000 0.363 54 A N 1.339 124.343 122.820 0.307 0.000 2.406 54 A HA 0.435 4.753 4.320 -0.003 0.000 0.243 54 A C -1.804 175.867 177.584 0.144 0.000 1.082 54 A CA -0.760 51.398 52.037 0.202 0.000 0.786 54 A CB -0.101 19.039 19.000 0.235 0.000 1.029 54 A HN 0.046 nan 8.150 nan 0.000 0.495 55 P HA 0.170 nan 4.420 nan 0.000 0.280 55 P C 0.457 177.785 177.300 0.046 0.000 1.300 55 P CA -0.047 63.082 63.100 0.048 0.000 0.785 55 P CB 0.642 32.353 31.700 0.019 0.000 0.874 56 L N 2.846 124.093 121.223 0.039 0.000 2.265 56 L HA -0.171 4.168 4.340 -0.003 0.000 0.215 56 L C 2.447 179.319 176.870 0.004 0.000 1.117 56 L CA 1.778 56.635 54.840 0.028 0.000 0.782 56 L CB -0.863 41.183 42.059 -0.022 0.000 0.914 56 L HN 0.393 nan 8.230 nan 0.000 0.441 57 S N -1.739 113.963 115.700 0.004 0.000 2.507 57 S HA -0.136 4.332 4.470 -0.003 0.000 0.235 57 S C 1.201 175.793 174.600 -0.013 0.000 0.988 57 S CA 0.911 59.108 58.200 -0.005 0.000 0.944 57 S CB -0.243 62.958 63.200 0.001 0.000 0.762 57 S HN 0.365 nan 8.310 nan 0.000 0.526 58 D N 1.508 121.904 120.400 -0.006 0.000 2.349 58 D HA 0.305 4.943 4.640 -0.003 0.000 0.214 58 D C 1.001 177.296 176.300 -0.007 0.000 1.063 58 D CA 0.259 54.252 54.000 -0.011 0.000 0.847 58 D CB 0.220 41.011 40.800 -0.014 0.000 0.933 58 D HN 0.527 nan 8.370 nan 0.000 0.513 59 G N 0.489 109.286 108.800 -0.005 0.000 2.532 59 G HA2 0.623 4.581 3.960 -0.003 0.000 0.291 59 G HA3 0.623 4.581 3.960 -0.003 0.000 0.291 59 G C 0.089 174.972 174.900 -0.027 0.000 1.349 59 G CA -0.555 44.546 45.100 0.001 0.000 1.038 59 G HN 0.171 nan 8.290 nan 0.000 0.518 60 I N -3.011 117.546 120.570 -0.021 0.000 3.002 60 I HA 0.646 4.814 4.170 -0.003 0.000 0.310 60 I C -1.192 174.898 176.117 -0.045 0.000 1.087 60 I CA -1.274 60.004 61.300 -0.036 0.000 1.017 60 I CB 2.000 39.992 38.000 -0.014 0.000 1.226 60 I HN 0.170 nan 8.210 nan 0.000 0.443 61 L N 3.356 124.546 121.223 -0.054 0.000 2.349 61 L HA 0.433 4.772 4.340 -0.003 0.000 0.275 61 L C -0.226 176.634 176.870 -0.016 0.000 1.115 61 L CA -0.045 54.768 54.840 -0.044 0.000 0.820 61 L CB 1.366 43.405 42.059 -0.034 0.000 1.135 61 L HN 0.396 nan 8.230 nan 0.000 0.445 62 V N 4.538 124.451 119.914 -0.000 0.000 2.380 62 V HA 0.365 4.484 4.120 -0.003 0.000 0.286 62 V C -0.140 175.913 176.094 -0.068 0.000 1.015 62 V CA -0.827 61.471 62.300 -0.003 0.000 0.834 62 V CB 1.119 32.970 31.823 0.047 0.000 1.009 62 V HN 0.850 nan 8.190 nan 0.000 0.428 63 N N 4.122 122.751 118.700 -0.118 0.000 2.740 63 N HA -0.208 4.531 4.740 -0.003 0.000 0.248 63 N C 1.191 176.421 175.510 -0.466 0.000 1.062 63 N CA 1.361 54.274 53.050 -0.228 0.000 0.704 63 N CB -0.978 37.390 38.487 -0.197 0.000 0.968 63 N HN 1.500 nan 8.380 nan 0.000 0.547 64 G N -1.215 107.427 108.800 -0.264 0.000 2.184 64 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.264 64 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.264 64 G C -0.180 174.649 174.900 -0.119 0.000 0.975 64 G CA 0.887 45.868 45.100 -0.198 0.000 0.642 64 G HN 0.790 nan 8.290 nan 0.000 0.536 65 H N -1.017 118.096 119.070 0.071 0.000 2.466 65 H HA 0.566 5.123 4.556 0.001 0.000 0.338 65 H C -0.064 175.287 175.328 0.039 0.000 1.091 65 H CA -1.225 54.876 56.048 0.088 0.000 1.207 65 H CB 2.002 31.805 29.762 0.068 0.000 1.466 65 H HN 0.165 nan 8.280 nan 0.000 0.493 66 L N 3.077 124.387 121.223 0.143 0.000 2.418 66 L HA 0.065 4.404 4.340 -0.003 0.000 0.274 66 L C 0.045 177.015 176.870 0.166 0.000 1.135 66 L CA 0.268 55.095 54.840 -0.022 0.000 0.870 66 L CB 0.510 42.431 42.059 -0.230 0.000 1.154 66 L HN 0.668 nan 8.230 nan 0.000 0.462 67 Q N 5.137 125.001 119.800 0.107 0.000 2.278 67 Q HA 0.232 4.570 4.340 -0.003 0.000 0.257 67 Q C -0.784 175.315 176.000 0.166 0.000 0.928 67 Q CA -0.699 55.189 55.803 0.142 0.000 0.932 67 Q CB 1.265 30.059 28.738 0.093 0.000 1.221 67 Q HN 0.869 nan 8.270 nan 0.000 0.434 68 C N 7.037 126.489 119.300 0.253 0.000 2.648 68 C HA 0.233 4.691 4.460 -0.003 0.000 0.415 68 C C -0.937 174.162 174.990 0.181 0.000 1.366 68 C CA -1.401 57.770 59.018 0.256 0.000 1.756 68 C CB 0.190 28.152 27.740 0.371 0.000 2.549 68 C HN 0.772 nan 8.230 nan 0.000 0.597 69 P HA -0.102 nan 4.420 nan 0.000 0.234 69 P C 0.942 178.313 177.300 0.118 0.000 1.167 69 P CA 1.412 64.566 63.100 0.090 0.000 0.763 69 P CB -0.057 31.666 31.700 0.038 0.000 0.835 70 Y N 0.547 120.837 120.300 -0.016 0.000 2.186 70 Y HA -0.054 4.494 4.550 -0.004 0.000 0.286 70 Y C 1.448 177.136 175.900 -0.353 0.000 1.109 70 Y CA 0.865 58.849 58.100 -0.193 0.000 1.099 70 Y CB 0.157 38.533 38.460 -0.140 0.000 1.030 70 Y HN 0.021 nan 8.280 nan 0.000 0.495 71 H N -1.226 117.983 119.070 0.231 0.000 2.662 71 H HA 0.291 4.846 4.556 -0.003 0.000 0.268 71 H C 0.915 176.371 175.328 0.214 0.000 1.152 71 H CA 0.418 56.559 56.048 0.155 0.000 1.072 71 H CB 0.939 30.683 29.762 -0.031 0.000 1.660 71 H HN 0.538 nan 8.280 nan 0.000 0.584 72 G N 0.968 109.893 108.800 0.210 0.000 2.148 72 G HA2 -0.302 3.657 3.960 -0.003 0.000 0.254 72 G HA3 -0.302 3.657 3.960 -0.003 0.000 0.254 72 G C 0.145 175.044 174.900 -0.002 0.000 0.981 72 G CA -0.055 45.102 45.100 0.094 0.000 0.670 72 G HN 0.317 nan 8.290 nan 0.000 0.528 73 L N 0.316 121.555 121.223 0.025 0.000 2.485 73 L HA 0.347 4.685 4.340 -0.003 0.000 0.275 73 L C 0.733 177.432 176.870 -0.285 0.000 1.207 73 L CA 0.418 55.141 54.840 -0.196 0.000 0.855 73 L CB 0.449 42.415 42.059 -0.155 0.000 1.114 73 L HN 0.287 nan 8.230 nan 0.000 0.485 74 E N 2.626 122.543 120.200 -0.471 0.000 2.199 74 E HA 0.551 4.899 4.350 -0.003 0.000 0.269 74 E C -1.455 174.779 176.600 -0.610 0.000 0.899 74 E CA -0.533 55.689 56.400 -0.296 0.000 0.772 74 E CB 1.939 31.634 29.700 -0.009 0.000 1.155 74 E HN 0.208 nan 8.360 nan 0.000 0.408 75 F N 1.050 121.038 119.950 0.063 0.000 2.577 75 F HA 0.264 4.789 4.527 -0.004 0.000 0.318 75 F C 0.248 176.106 175.800 0.096 0.000 1.065 75 F CA -1.120 56.914 58.000 0.057 0.000 0.929 75 F CB 1.323 40.382 39.000 0.098 0.000 1.237 75 F HN 0.388 nan 8.300 nan 0.000 0.468 76 D N -0.216 120.328 120.400 0.240 0.000 2.437 76 D HA 0.366 5.004 4.640 -0.003 0.000 0.259 76 D C 1.312 177.787 176.300 0.292 0.000 1.118 76 D CA -0.643 53.505 54.000 0.247 0.000 1.017 76 D CB 0.649 41.523 40.800 0.123 0.000 1.120 76 D HN 0.616 nan 8.370 nan 0.000 0.541 77 G N -1.157 107.793 108.800 0.249 0.000 2.479 77 G HA2 -0.076 3.882 3.960 -0.003 0.000 0.220 77 G HA3 -0.076 3.882 3.960 -0.003 0.000 0.220 77 G C 1.198 176.172 174.900 0.125 0.000 1.115 77 G CA 0.495 45.693 45.100 0.165 0.000 0.757 77 G HN 0.640 nan 8.290 nan 0.000 0.560 78 G N -0.967 107.907 108.800 0.123 0.000 3.042 78 G HA2 0.393 4.351 3.960 -0.003 0.000 0.212 78 G HA3 0.393 4.351 3.960 -0.003 0.000 0.212 78 G C 1.223 176.185 174.900 0.104 0.000 1.166 78 G CA 0.442 45.597 45.100 0.092 0.000 0.767 78 G HN 1.299 nan 8.290 nan 0.000 0.546 79 G N -0.696 108.200 108.800 0.161 0.000 2.176 79 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.253 79 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.253 79 G C 0.385 175.441 174.900 0.259 0.000 0.979 79 G CA 0.398 45.605 45.100 0.179 0.000 0.641 79 G HN 0.775 nan 8.290 nan 0.000 0.530 80 Q N 0.355 120.271 119.800 0.193 0.000 2.313 80 Q HA 0.400 4.738 4.340 -0.003 0.000 0.266 80 Q C 0.757 176.845 176.000 0.147 0.000 0.989 80 Q CA -0.143 55.748 55.803 0.147 0.000 0.890 80 Q CB 0.516 29.294 28.738 0.067 0.000 1.200 80 Q HN 0.592 nan 8.270 nan 0.000 0.396 81 C N 5.633 124.984 119.300 0.084 0.000 2.555 81 C HA 0.256 4.715 4.460 -0.003 0.000 0.385 81 C C 1.402 176.284 174.990 -0.179 0.000 1.296 81 C CA -0.220 58.685 59.018 -0.190 0.000 1.757 81 C CB -1.040 26.585 27.740 -0.192 0.000 2.445 81 C HN 0.800 nan 8.230 nan 0.000 0.571 82 V N 3.350 123.115 119.914 -0.249 0.000 3.621 82 V HA 0.357 4.475 4.120 -0.003 0.000 0.285 82 V C 0.626 176.658 176.094 -0.103 0.000 1.346 82 V CA 0.556 62.730 62.300 -0.210 0.000 1.104 82 V CB -1.180 30.401 31.823 -0.403 0.000 0.913 82 V HN 0.952 nan 8.190 nan 0.000 0.432 83 H N 0.965 119.875 119.070 -0.267 0.000 3.137 83 H HA 0.418 4.973 4.556 -0.002 0.000 0.336 83 H C -1.879 173.320 175.328 -0.215 0.000 1.055 83 H CA -0.457 55.471 56.048 -0.199 0.000 1.349 83 H CB 1.828 31.499 29.762 -0.151 0.000 1.939 83 H HN 0.311 nan 8.280 nan 0.000 0.487 84 N N 6.500 124.921 118.700 -0.465 0.000 2.573 84 N HA 0.194 4.932 4.740 -0.003 0.000 0.262 84 N C -2.234 172.907 175.510 -0.616 0.000 1.029 84 N CA -2.218 50.547 53.050 -0.475 0.000 0.882 84 N CB 1.921 40.272 38.487 -0.227 0.000 1.204 84 N HN 0.377 nan 8.380 nan 0.000 0.519 85 P HA 0.011 nan 4.420 nan 0.000 0.242 85 P C -0.644 176.279 177.300 -0.629 0.000 1.197 85 P CA 0.595 63.272 63.100 -0.705 0.000 0.765 85 P CB -0.005 31.285 31.700 -0.684 0.000 0.936 86 H N -0.294 118.664 119.070 -0.187 0.000 2.499 86 H HA 0.415 4.969 4.556 -0.002 0.000 0.340 86 H C 1.514 176.776 175.328 -0.109 0.000 1.148 86 H CA 0.297 56.263 56.048 -0.138 0.000 1.215 86 H CB 1.287 30.944 29.762 -0.176 0.000 1.529 86 H HN 0.088 nan 8.280 nan 0.000 0.510 87 G N 2.715 111.539 108.800 0.040 0.000 2.611 87 G HA2 -0.409 3.549 3.960 -0.003 0.000 0.301 87 G HA3 -0.409 3.549 3.960 -0.003 0.000 0.301 87 G C 0.972 175.864 174.900 -0.014 0.000 1.233 87 G CA 0.534 45.636 45.100 0.003 0.000 0.993 87 G HN 0.807 nan 8.290 nan 0.000 0.553 88 N N 2.752 121.442 118.700 -0.017 0.000 2.515 88 N HA 0.234 4.973 4.740 -0.003 0.000 0.191 88 N C 1.661 177.157 175.510 -0.023 0.000 1.182 88 N CA 1.576 54.616 53.050 -0.017 0.000 0.879 88 N CB -0.244 38.234 38.487 -0.015 0.000 0.984 88 N HN 2.411 nan 8.380 nan 0.000 0.453 89 G N -0.267 108.511 108.800 -0.038 0.000 2.179 89 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.257 89 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.257 89 G C 0.292 175.165 174.900 -0.045 0.000 1.010 89 G CA 0.285 45.353 45.100 -0.054 0.000 0.736 89 G HN 0.846 nan 8.290 nan 0.000 0.513 90 A N -0.262 122.535 122.820 -0.040 0.000 2.462 90 A HA 0.657 4.975 4.320 -0.003 0.000 0.243 90 A C 0.916 178.474 177.584 -0.044 0.000 1.076 90 A CA 0.278 52.295 52.037 -0.033 0.000 0.773 90 A CB 0.264 19.248 19.000 -0.026 0.000 1.010 90 A HN 0.569 nan 8.150 nan 0.000 0.493 91 R N 2.566 123.045 120.500 -0.035 0.000 2.564 91 R HA 0.275 4.614 4.340 -0.003 0.000 0.282 91 R C -2.570 173.720 176.300 -0.017 0.000 1.573 91 R CA -1.289 54.788 56.100 -0.038 0.000 1.588 91 R CB 0.781 31.052 30.300 -0.048 0.000 1.154 91 R HN 0.661 nan 8.270 nan 0.000 0.606 92 P HA 0.068 nan 4.420 nan 0.000 0.272 92 P C 0.540 177.851 177.300 0.019 0.000 1.230 92 P CA -0.132 62.971 63.100 0.004 0.000 0.788 92 P CB 1.098 32.800 31.700 0.004 0.000 0.949 93 A N 2.201 125.035 122.820 0.023 0.000 2.032 93 A HA -0.194 4.124 4.320 -0.003 0.000 0.221 93 A C 2.157 179.772 177.584 0.052 0.000 1.165 93 A CA 2.143 54.200 52.037 0.034 0.000 0.645 93 A CB -1.586 17.430 19.000 0.027 0.000 0.807 93 A HN 0.699 nan 8.150 nan 0.000 0.453 94 S N -0.310 115.419 115.700 0.049 0.000 2.500 94 S HA -0.014 4.454 4.470 -0.003 0.000 0.239 94 S C 1.433 176.092 174.600 0.099 0.000 0.989 94 S CA 1.252 59.492 58.200 0.067 0.000 0.951 94 S CB -0.540 62.693 63.200 0.055 0.000 0.759 94 S HN 0.504 nan 8.310 nan 0.000 0.523 95 L N 0.817 122.100 121.223 0.101 0.000 2.567 95 L HA 0.199 4.537 4.340 -0.003 0.000 0.225 95 L C 0.275 177.308 176.870 0.272 0.000 1.119 95 L CA -0.185 54.750 54.840 0.157 0.000 0.871 95 L CB -0.481 41.624 42.059 0.077 0.000 1.036 95 L HN 0.258 nan 8.230 nan 0.000 0.459 96 N N 0.564 119.385 118.700 0.202 0.000 2.525 96 N HA 0.135 4.873 4.740 -0.003 0.000 0.271 96 N C -0.418 175.208 175.510 0.192 0.000 1.194 96 N CA 0.067 53.260 53.050 0.238 0.000 0.964 96 N CB 2.567 41.135 38.487 0.134 0.000 1.126 96 N HN -0.185 nan 8.380 nan 0.000 0.452 97 V N 1.292 121.290 119.914 0.141 0.000 2.732 97 V HA 0.306 4.424 4.120 -0.003 0.000 0.310 97 V C 0.349 176.435 176.094 -0.013 0.000 1.053 97 V CA -1.017 61.266 62.300 -0.028 0.000 0.957 97 V CB 1.634 33.259 31.823 -0.329 0.000 1.018 97 V HN 0.668 nan 8.190 nan 0.000 0.452 98 R N 3.353 123.831 120.500 -0.036 0.000 2.522 98 R HA 0.286 4.624 4.340 -0.003 0.000 0.284 98 R C -0.255 175.981 176.300 -0.107 0.000 1.032 98 R CA 0.386 56.417 56.100 -0.114 0.000 1.049 98 R CB 0.526 30.712 30.300 -0.190 0.000 0.956 98 R HN 0.784 nan 8.270 nan 0.000 0.422 99 S N 3.738 119.346 115.700 -0.155 0.000 2.482 99 S HA 0.537 5.006 4.470 -0.003 0.000 0.303 99 S C -1.189 173.311 174.600 -0.166 0.000 1.091 99 S CA -0.723 57.460 58.200 -0.028 0.000 1.057 99 S CB 0.574 63.794 63.200 0.033 0.000 1.031 99 S HN 0.430 nan 8.310 nan 0.000 0.485 100 F N 3.502 123.485 119.950 0.054 0.000 2.422 100 F HA 0.488 5.013 4.527 -0.004 0.000 0.333 100 F C -1.990 173.873 175.800 0.104 0.000 1.095 100 F CA -2.161 55.885 58.000 0.077 0.000 1.038 100 F CB 0.804 39.850 39.000 0.077 0.000 1.156 100 F HN 0.373 nan 8.300 nan 0.000 0.483 101 P HA 0.146 nan 4.420 nan 0.000 0.267 101 P C -1.090 176.465 177.300 0.425 0.000 1.205 101 P CA 0.088 63.347 63.100 0.266 0.000 0.765 101 P CB 0.946 32.736 31.700 0.149 0.000 0.828 102 V N 4.828 124.963 119.914 0.368 0.000 2.808 102 V HA 0.571 4.690 4.120 -0.003 0.000 0.308 102 V C -1.332 174.903 176.094 0.236 0.000 1.099 102 V CA -0.713 61.795 62.300 0.347 0.000 0.920 102 V CB 2.504 34.439 31.823 0.188 0.000 1.014 102 V HN 0.159 nan 8.190 nan 0.000 0.425 103 V N 5.589 125.620 119.914 0.194 0.000 2.623 103 V HA 0.493 4.611 4.120 -0.003 0.000 0.304 103 V C -0.376 175.763 176.094 0.075 0.000 1.054 103 V CA -0.577 61.746 62.300 0.039 0.000 0.882 103 V CB 1.826 33.531 31.823 -0.197 0.000 1.002 103 V HN 0.986 nan 8.190 nan 0.000 0.424 104 E N 5.381 125.599 120.200 0.029 0.000 2.115 104 E HA 0.629 4.977 4.350 -0.003 0.000 0.282 104 E C -0.405 176.212 176.600 0.029 0.000 0.987 104 E CA -0.536 55.875 56.400 0.018 0.000 0.797 104 E CB 0.927 30.616 29.700 -0.018 0.000 1.086 104 E HN 0.647 nan 8.360 nan 0.000 0.397 105 R N 3.766 124.318 120.500 0.088 0.000 2.604 105 R HA 0.142 4.480 4.340 -0.003 0.000 0.270 105 R C -1.140 175.230 176.300 0.118 0.000 1.052 105 R CA -0.368 55.778 56.100 0.076 0.000 0.902 105 R CB 1.012 31.331 30.300 0.031 0.000 1.233 105 R HN 0.575 nan 8.270 nan 0.000 0.455 106 D N 2.505 122.949 120.400 0.072 0.000 2.751 106 D HA -0.237 4.401 4.640 -0.003 0.000 0.233 106 D C 0.040 176.351 176.300 0.019 0.000 1.149 106 D CA 1.525 55.573 54.000 0.079 0.000 0.682 106 D CB -1.139 39.772 40.800 0.184 0.000 1.068 106 D HN 1.025 nan 8.370 nan 0.000 0.429 107 A N -1.273 121.536 122.820 -0.019 0.000 2.791 107 A HA -0.176 4.142 4.320 -0.003 0.000 0.292 107 A C 0.158 177.654 177.584 -0.146 0.000 1.487 107 A CA 1.395 53.392 52.037 -0.066 0.000 0.760 107 A CB -1.633 17.336 19.000 -0.051 0.000 1.031 107 A HN 0.513 nan 8.150 nan 0.000 0.503 108 L N -0.856 120.257 121.223 -0.184 0.000 2.434 108 L HA 0.629 4.968 4.340 -0.003 0.000 0.260 108 L C -0.371 176.271 176.870 -0.380 0.000 0.983 108 L CA -1.124 53.469 54.840 -0.413 0.000 0.820 108 L CB 1.929 43.592 42.059 -0.660 0.000 1.361 108 L HN 0.199 nan 8.230 nan 0.000 0.410 109 I N 1.172 121.446 120.570 -0.494 0.000 2.330 109 I HA 0.221 4.390 4.170 -0.003 0.000 0.286 109 I C -0.806 175.110 176.117 -0.334 0.000 1.025 109 I CA -0.450 60.672 61.300 -0.298 0.000 1.197 109 I CB 0.614 38.471 38.000 -0.238 0.000 1.358 109 I HN 0.490 nan 8.210 nan 0.000 0.467 110 W N 7.149 128.400 121.300 -0.081 0.000 2.376 110 W HA 0.623 5.280 4.660 -0.005 0.000 0.322 110 W C 0.119 176.817 176.519 0.297 0.000 1.160 110 W CA -0.268 57.113 57.345 0.060 0.000 1.218 110 W CB 1.257 30.692 29.460 -0.040 0.000 1.205 110 W HN 0.211 nan 8.180 nan 0.000 0.559 111 I N 2.497 123.467 120.570 0.667 0.000 2.686 111 I HA 0.234 4.402 4.170 -0.003 0.000 0.295 111 I C -1.119 175.288 176.117 0.483 0.000 1.114 111 I CA -1.107 60.517 61.300 0.540 0.000 1.038 111 I CB 2.347 40.471 38.000 0.207 0.000 1.238 111 I HN 0.419 nan 8.210 nan 0.000 0.420 112 W N 8.383 129.702 121.300 0.032 0.000 2.282 112 W HA 0.372 5.030 4.660 -0.004 0.000 0.322 112 W C -2.251 174.294 176.519 0.042 0.000 1.011 112 W CA -1.989 55.191 57.345 -0.276 0.000 1.392 112 W CB 1.671 30.619 29.460 -0.854 0.000 1.215 112 W HN 0.336 nan 8.180 nan 0.000 0.394 113 P HA 0.065 nan 4.420 nan 0.000 0.245 113 P C 0.814 178.173 177.300 0.099 0.000 1.206 113 P CA 0.582 63.751 63.100 0.115 0.000 0.781 113 P CB 0.939 32.557 31.700 -0.138 0.000 0.994 114 G N 0.175 108.885 108.800 -0.150 0.000 2.773 114 G HA2 0.070 4.028 3.960 -0.003 0.000 0.186 114 G HA3 0.070 4.028 3.960 -0.003 0.000 0.186 114 G C -0.649 174.428 174.900 0.294 0.000 1.411 114 G CA -0.223 44.883 45.100 0.011 0.000 1.054 114 G HN -0.014 nan 8.290 nan 0.000 0.579 115 D N 1.436 122.035 120.400 0.333 0.000 2.426 115 D HA 0.052 4.690 4.640 -0.003 0.000 0.261 115 D C -0.824 175.627 176.300 0.251 0.000 1.245 115 D CA -1.352 52.796 54.000 0.246 0.000 0.917 115 D CB 1.469 42.382 40.800 0.188 0.000 1.123 115 D HN -0.027 nan 8.370 nan 0.000 0.508 116 P HA -0.141 nan 4.420 nan 0.000 0.220 116 P C 0.927 178.106 177.300 -0.201 0.000 1.148 116 P CA 0.733 63.780 63.100 -0.089 0.000 0.803 116 P CB 0.203 31.859 31.700 -0.075 0.000 0.782 117 A N -0.308 122.443 122.820 -0.116 0.000 2.119 117 A HA 0.004 4.322 4.320 -0.003 0.000 0.217 117 A C 2.148 179.625 177.584 -0.179 0.000 1.153 117 A CA 0.760 52.724 52.037 -0.121 0.000 0.692 117 A CB -1.154 17.810 19.000 -0.059 0.000 0.799 117 A HN 0.193 nan 8.150 nan 0.000 0.458 118 L N -1.294 119.792 121.223 -0.228 0.000 2.607 118 L HA 0.204 4.542 4.340 -0.003 0.000 0.228 118 L C 2.267 178.659 176.870 -0.797 0.000 1.123 118 L CA 0.155 54.830 54.840 -0.274 0.000 0.890 118 L CB -0.491 41.582 42.059 0.023 0.000 1.103 118 L HN 0.390 nan 8.230 nan 0.000 0.468 119 A N 0.872 122.915 122.820 -1.296 0.000 3.071 119 A HA -0.218 4.100 4.320 -0.003 0.000 0.173 119 A C 0.577 177.686 177.584 -0.790 0.000 0.902 119 A CA 1.514 52.427 52.037 -1.873 0.000 1.098 119 A CB -0.420 17.894 19.000 -1.144 0.000 0.802 119 A HN 0.517 nan 8.150 nan 0.000 0.562 120 D N -3.312 116.975 120.400 -0.189 0.000 3.716 120 D HA -0.077 4.561 4.640 -0.003 0.000 0.220 120 D C -1.818 174.649 176.300 0.279 0.000 1.213 120 D CA 0.584 54.612 54.000 0.047 0.000 0.781 120 D CB -0.745 40.038 40.800 -0.029 0.000 0.506 120 D HN 0.151 nan 8.370 nan 0.000 0.222 121 P HA -0.068 nan 4.420 nan 0.000 0.226 121 P C 1.402 178.529 177.300 -0.288 0.000 1.146 121 P CA 1.404 64.360 63.100 -0.239 0.000 0.773 121 P CB 0.027 31.606 31.700 -0.203 0.000 0.772 122 G N 0.164 108.895 108.800 -0.116 0.000 2.572 122 G HA2 0.004 3.962 3.960 -0.003 0.000 0.216 122 G HA3 0.004 3.962 3.960 -0.003 0.000 0.216 122 G C 1.570 176.401 174.900 -0.115 0.000 1.133 122 G CA 0.576 45.604 45.100 -0.121 0.000 0.791 122 G HN 0.377 nan 8.290 nan 0.000 0.538 123 A N 0.125 122.925 122.820 -0.033 0.000 2.218 123 A HA 0.411 4.730 4.320 -0.003 0.000 0.209 123 A C 1.032 178.549 177.584 -0.111 0.000 1.168 123 A CA -0.368 51.686 52.037 0.027 0.000 0.804 123 A CB -0.129 19.015 19.000 0.240 0.000 0.834 123 A HN 0.314 nan 8.150 nan 0.000 0.482 124 I N 1.785 122.085 120.570 -0.449 0.000 2.741 124 I HA 0.031 4.200 4.170 -0.003 0.000 0.288 124 I C -1.987 173.771 176.117 -0.598 0.000 1.192 124 I CA -1.373 59.413 61.300 -0.857 0.000 1.426 124 I CB 0.427 37.638 38.000 -1.315 0.000 1.367 124 I HN 0.106 nan 8.210 nan 0.000 0.563 125 P HA -0.077 nan 4.420 nan 0.000 0.267 125 P C -0.750 176.512 177.300 -0.062 0.000 1.201 125 P CA -0.009 62.975 63.100 -0.193 0.000 0.775 125 P CB 0.365 32.126 31.700 0.102 0.000 0.854 126 D N 1.463 121.809 120.400 -0.089 0.000 2.347 126 D HA 0.183 4.821 4.640 -0.003 0.000 0.235 126 D C -0.947 175.265 176.300 -0.146 0.000 1.149 126 D CA -0.112 53.838 54.000 -0.083 0.000 0.850 126 D CB -0.362 40.354 40.800 -0.141 0.000 1.061 126 D HN 0.128 nan 8.370 nan 0.000 0.487 127 F N 2.023 121.971 119.950 -0.004 0.000 2.881 127 F HA 0.328 4.853 4.527 -0.003 0.000 0.343 127 F C 1.888 177.674 175.800 -0.024 0.000 1.233 127 F CA -0.683 57.328 58.000 0.019 0.000 1.262 127 F CB 1.024 40.086 39.000 0.104 0.000 0.980 127 F HN 0.543 nan 8.300 nan 0.000 0.506 128 G N 0.243 109.067 108.800 0.040 0.000 2.507 128 G HA2 -0.376 3.583 3.960 -0.003 0.000 0.221 128 G HA3 -0.376 3.583 3.960 -0.003 0.000 0.221 128 G C 1.867 176.742 174.900 -0.042 0.000 1.119 128 G CA 1.419 46.519 45.100 0.000 0.000 0.751 128 G HN 0.637 nan 8.290 nan 0.000 0.574 129 C N -0.003 119.217 119.300 -0.133 0.000 2.409 129 C HA 0.099 4.557 4.460 -0.003 0.000 0.284 129 C C 2.632 177.514 174.990 -0.180 0.000 1.354 129 C CA 0.608 59.426 59.018 -0.333 0.000 1.787 129 C CB -1.154 26.229 27.740 -0.595 0.000 1.900 129 C HN 0.453 nan 8.230 nan 0.000 0.520 130 R N 1.236 121.716 120.500 -0.034 0.000 2.189 130 R HA 0.008 4.347 4.340 -0.003 0.000 0.223 130 R C 1.736 178.045 176.300 0.015 0.000 1.092 130 R CA 1.670 57.777 56.100 0.012 0.000 0.989 130 R CB -0.136 30.197 30.300 0.055 0.000 0.876 130 R HN 0.735 nan 8.270 nan 0.000 0.457 131 V N -3.063 116.861 119.914 0.017 0.000 3.253 131 V HA 0.180 4.299 4.120 -0.003 0.000 0.320 131 V C -0.112 176.004 176.094 0.037 0.000 1.442 131 V CA -0.624 61.690 62.300 0.023 0.000 1.097 131 V CB 0.452 32.285 31.823 0.017 0.000 1.008 131 V HN -0.088 nan 8.190 nan 0.000 0.463 132 D N 3.516 123.948 120.400 0.053 0.000 2.339 132 D HA 0.239 4.878 4.640 -0.003 0.000 0.256 132 D C -1.045 175.338 176.300 0.138 0.000 1.214 132 D CA -1.753 52.310 54.000 0.105 0.000 0.877 132 D CB 2.198 43.095 40.800 0.162 0.000 1.111 132 D HN 0.215 nan 8.370 nan 0.000 0.478 133 P HA -0.126 nan 4.420 nan 0.000 0.223 133 P C 0.749 178.083 177.300 0.057 0.000 1.144 133 P CA 0.586 63.723 63.100 0.062 0.000 0.783 133 P CB 0.223 31.945 31.700 0.038 0.000 0.771 134 A N -2.220 120.654 122.820 0.090 0.000 2.208 134 A HA 0.063 4.381 4.320 -0.003 0.000 0.209 134 A C 0.417 177.919 177.584 -0.136 0.000 1.161 134 A CA 0.393 52.422 52.037 -0.014 0.000 0.782 134 A CB -0.614 18.376 19.000 -0.016 0.000 0.816 134 A HN 0.119 nan 8.150 nan 0.000 0.477 135 Y N -1.521 118.758 120.300 -0.036 0.000 2.562 135 Y HA 0.656 5.203 4.550 -0.004 0.000 0.343 135 Y C 0.203 176.061 175.900 -0.071 0.000 1.025 135 Y CA -1.262 56.799 58.100 -0.065 0.000 1.082 135 Y CB 1.275 39.717 38.460 -0.030 0.000 1.264 135 Y HN 0.104 nan 8.280 nan 0.000 0.478 136 R N 0.801 121.330 120.500 0.050 0.000 2.393 136 R HA 0.554 4.893 4.340 -0.003 0.000 0.315 136 R C -1.586 174.717 176.300 0.005 0.000 0.952 136 R CA -0.411 55.685 56.100 -0.008 0.000 0.842 136 R CB 0.818 31.067 30.300 -0.085 0.000 1.163 136 R HN 0.662 nan 8.270 nan 0.000 0.450 137 T N 4.550 119.113 114.554 0.016 0.000 2.797 137 T HA 0.575 4.923 4.350 -0.003 0.000 0.279 137 T C -0.809 173.891 174.700 -0.000 0.000 0.991 137 T CA -0.483 61.625 62.100 0.013 0.000 0.979 137 T CB 1.187 70.064 68.868 0.015 0.000 0.943 137 T HN 0.489 nan 8.240 nan 0.000 0.444 138 V N 0.244 120.161 119.914 0.006 0.000 2.925 138 V HA 1.105 5.223 4.120 -0.003 0.000 0.311 138 V C -0.083 176.019 176.094 0.012 0.000 1.104 138 V CA -0.511 61.795 62.300 0.009 0.000 0.954 138 V CB 1.615 33.455 31.823 0.028 0.000 1.022 138 V HN 1.123 nan 8.190 nan 0.000 0.427 139 G N 0.490 109.273 108.800 -0.029 0.000 2.427 139 G HA2 0.902 4.860 3.960 -0.003 0.000 0.306 139 G HA3 0.902 4.860 3.960 -0.003 0.000 0.306 139 G C -0.432 174.274 174.900 -0.324 0.000 1.280 139 G CA 0.268 45.291 45.100 -0.127 0.000 0.837 139 G HN 1.910 nan 8.290 nan 0.000 0.482 140 G N -2.063 106.170 108.800 -0.944 0.000 2.490 140 G HA2 0.621 4.579 3.960 -0.003 0.000 0.308 140 G HA3 0.621 4.579 3.960 -0.003 0.000 0.308 140 G C -2.260 172.028 174.900 -1.020 0.000 1.286 140 G CA -0.235 44.383 45.100 -0.804 0.000 0.825 140 G HN 1.479 nan 8.290 nan 0.000 0.479 141 Y N -0.070 119.908 120.300 -0.537 0.000 2.485 141 Y HA 0.728 5.277 4.550 -0.002 0.000 0.345 141 Y C 0.063 175.929 175.900 -0.056 0.000 0.998 141 Y CA -0.245 57.644 58.100 -0.351 0.000 1.059 141 Y CB 2.323 40.641 38.460 -0.236 0.000 1.234 141 Y HN 0.979 nan 8.280 nan 0.000 0.461 142 G N 2.792 110.949 108.800 -1.073 0.000 2.719 142 G HA2 0.392 4.350 3.960 -0.003 0.000 0.298 142 G HA3 0.392 4.350 3.960 -0.003 0.000 0.298 142 G C -2.479 171.914 174.900 -0.844 0.000 1.411 142 G CA -0.825 43.876 45.100 -0.664 0.000 0.991 142 G HN 0.886 nan 8.290 nan 0.000 0.509 143 H N 0.335 119.125 119.070 -0.466 0.000 2.457 143 H HA 0.718 5.272 4.556 -0.003 0.000 0.335 143 H C -0.868 174.407 175.328 -0.090 0.000 1.115 143 H CA -0.464 55.462 56.048 -0.203 0.000 1.219 143 H CB 1.798 31.569 29.762 0.015 0.000 1.471 143 H HN 0.339 nan 8.280 nan 0.000 0.491 144 V N 4.719 124.273 119.914 -0.599 0.000 2.638 144 V HA 0.118 4.236 4.120 -0.003 0.000 0.306 144 V C -0.354 175.504 176.094 -0.393 0.000 1.052 144 V CA -0.986 61.116 62.300 -0.330 0.000 0.885 144 V CB 1.965 33.703 31.823 -0.142 0.000 0.999 144 V HN 0.877 nan 8.190 nan 0.000 0.424 145 D N 3.619 123.913 120.400 -0.177 0.000 2.801 145 D HA 0.275 4.913 4.640 -0.003 0.000 0.232 145 D C -0.076 176.190 176.300 -0.056 0.000 1.128 145 D CA 0.342 54.290 54.000 -0.088 0.000 1.003 145 D CB 0.469 41.273 40.800 0.006 0.000 1.110 145 D HN 0.768 nan 8.370 nan 0.000 0.477 146 C N -0.371 118.886 119.300 -0.071 0.000 3.173 146 C HA 0.459 4.917 4.460 -0.003 0.000 0.310 146 C C 0.051 175.042 174.990 0.001 0.000 1.306 146 C CA -1.305 57.694 59.018 -0.032 0.000 1.426 146 C CB 1.688 29.404 27.740 -0.040 0.000 1.800 146 C HN 0.327 nan 8.230 nan 0.000 0.470 147 N N 0.964 119.681 118.700 0.029 0.000 2.458 147 N HA 0.000 4.738 4.740 -0.003 0.000 0.258 147 N C 0.985 176.556 175.510 0.101 0.000 1.219 147 N CA 0.503 53.614 53.050 0.102 0.000 0.902 147 N CB 0.585 39.105 38.487 0.055 0.000 1.076 147 N HN 1.004 nan 8.380 nan 0.000 0.455 148 Y N 3.127 123.447 120.300 0.032 0.000 2.315 148 Y HA -0.107 4.441 4.550 -0.002 0.000 0.288 148 Y C 1.632 177.551 175.900 0.032 0.000 1.154 148 Y CA 1.021 59.138 58.100 0.028 0.000 1.229 148 Y CB -0.074 38.437 38.460 0.086 0.000 0.980 148 Y HN 0.464 nan 8.280 nan 0.000 0.540 149 K N 0.882 120.891 120.400 -0.652 0.000 2.211 149 K HA -0.066 4.253 4.320 -0.003 0.000 0.203 149 K C 1.879 178.332 176.600 -0.246 0.000 1.050 149 K CA 1.371 57.329 56.287 -0.548 0.000 0.945 149 K CB -0.178 32.018 32.500 -0.506 0.000 0.732 149 K HN 0.450 nan 8.250 nan 0.000 0.451 150 L N 0.570 121.694 121.223 -0.166 0.000 2.093 150 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 150 L C 2.195 178.995 176.870 -0.117 0.000 1.085 150 L CA 0.955 55.723 54.840 -0.120 0.000 0.755 150 L CB -0.276 41.730 42.059 -0.088 0.000 0.904 150 L HN 0.186 nan 8.230 nan 0.000 0.435 151 L N -1.172 119.985 121.223 -0.109 0.000 2.240 151 L HA -0.110 4.228 4.340 -0.003 0.000 0.211 151 L C 2.414 179.226 176.870 -0.096 0.000 1.106 151 L CA 0.307 55.073 54.840 -0.124 0.000 0.793 151 L CB -0.089 41.861 42.059 -0.182 0.000 0.927 151 L HN 0.046 nan 8.230 nan 0.000 0.446 152 V N -0.272 119.601 119.914 -0.069 0.000 2.307 152 V HA -0.284 3.834 4.120 -0.003 0.000 0.245 152 V C 2.093 178.158 176.094 -0.048 0.000 1.045 152 V CA 1.821 64.114 62.300 -0.012 0.000 1.024 152 V CB -0.444 31.370 31.823 -0.014 0.000 0.651 152 V HN 0.423 nan 8.190 nan 0.000 0.449 153 D N 0.132 120.476 120.400 -0.094 0.000 2.116 153 D HA -0.211 4.428 4.640 -0.003 0.000 0.193 153 D C 2.115 178.371 176.300 -0.073 0.000 0.998 153 D CA 1.536 55.482 54.000 -0.090 0.000 0.836 153 D CB -0.552 40.185 40.800 -0.105 0.000 0.951 153 D HN 0.434 nan 8.370 nan 0.000 0.449 154 N N 0.802 119.437 118.700 -0.108 0.000 2.043 154 N HA -0.149 4.589 4.740 -0.003 0.000 0.193 154 N C 2.111 177.624 175.510 0.005 0.000 1.037 154 N CA 0.933 53.888 53.050 -0.158 0.000 0.851 154 N CB -0.286 38.092 38.487 -0.182 0.000 1.027 154 N HN 0.184 nan 8.380 nan 0.000 0.422 155 L N 0.362 121.596 121.223 0.019 0.000 2.191 155 L HA -0.080 4.258 4.340 -0.003 0.000 0.212 155 L C 2.207 179.128 176.870 0.084 0.000 1.103 155 L CA 0.645 55.516 54.840 0.052 0.000 0.769 155 L CB -0.230 41.854 42.059 0.042 0.000 0.908 155 L HN 0.222 nan 8.230 nan 0.000 0.438 156 M N -0.931 118.710 119.600 0.068 0.000 2.618 156 M HA 0.048 4.526 4.480 -0.003 0.000 0.240 156 M C 0.422 176.773 176.300 0.085 0.000 1.123 156 M CA 0.637 55.979 55.300 0.069 0.000 1.060 156 M CB -0.846 31.759 32.600 0.009 0.000 1.535 156 M HN 0.152 nan 8.290 nan 0.000 0.507 157 D N 0.226 120.698 120.400 0.120 0.000 2.278 157 D HA 0.251 4.889 4.640 -0.003 0.000 0.245 157 D C 0.347 176.780 176.300 0.220 0.000 1.052 157 D CA -0.252 53.852 54.000 0.172 0.000 0.834 157 D CB 2.212 43.111 40.800 0.165 0.000 1.194 157 D HN 0.120 nan 8.370 nan 0.000 0.481 158 L N 2.852 124.170 121.223 0.159 0.000 2.463 158 L HA 0.209 4.548 4.340 -0.003 0.000 0.219 158 L C 2.438 179.272 176.870 -0.060 0.000 1.088 158 L CA 0.360 55.198 54.840 -0.002 0.000 0.849 158 L CB 0.196 42.328 42.059 0.122 0.000 1.012 158 L HN 0.558 nan 8.230 nan 0.000 0.468 159 G N 0.103 109.021 108.800 0.196 0.000 2.443 159 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.219 159 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.219 159 G C 1.403 176.437 174.900 0.224 0.000 1.131 159 G CA 0.744 45.997 45.100 0.255 0.000 0.775 159 G HN 0.578 nan 8.290 nan 0.000 0.547 160 H N -0.272 118.861 119.070 0.105 0.000 2.551 160 H HA 0.394 4.949 4.556 -0.003 0.000 0.266 160 H C 2.330 177.668 175.328 0.016 0.000 0.977 160 H CA 0.740 56.857 56.048 0.115 0.000 1.163 160 H CB -0.544 29.232 29.762 0.023 0.000 1.381 160 H HN 0.238 nan 8.280 nan 0.000 0.581 161 A N 1.635 124.130 122.820 -0.542 0.000 1.903 161 A HA -0.303 4.015 4.320 -0.003 0.000 0.219 161 A C 2.482 179.911 177.584 -0.258 0.000 1.191 161 A CA 2.136 53.943 52.037 -0.384 0.000 0.638 161 A CB -0.909 17.829 19.000 -0.437 0.000 0.823 161 A HN 0.566 nan 8.150 nan 0.000 0.451 162 Q N -2.008 117.589 119.800 -0.338 0.000 2.124 162 Q HA -0.206 4.133 4.340 -0.003 0.000 0.202 162 Q C 1.751 177.438 176.000 -0.522 0.000 0.977 162 Q CA 2.062 57.579 55.803 -0.477 0.000 0.850 162 Q CB -0.145 28.169 28.738 -0.708 0.000 0.901 162 Q HN 0.860 nan 8.270 nan 0.000 0.429 163 Y N -1.938 118.335 120.300 -0.043 0.000 2.396 163 Y HA 0.009 4.557 4.550 -0.003 0.000 0.292 163 Y C 2.113 177.978 175.900 -0.057 0.000 1.128 163 Y CA 0.290 58.372 58.100 -0.030 0.000 1.194 163 Y CB 0.140 38.595 38.460 -0.008 0.000 1.124 163 Y HN -0.103 nan 8.280 nan 0.000 0.543 164 V N -0.522 119.402 119.914 0.015 0.000 2.446 164 V HA -0.170 3.948 4.120 -0.003 0.000 0.244 164 V C 1.089 177.048 176.094 -0.225 0.000 1.039 164 V CA 1.538 63.753 62.300 -0.140 0.000 1.045 164 V CB -0.411 31.274 31.823 -0.229 0.000 0.681 164 V HN 0.465 nan 8.190 nan 0.000 0.459 165 H N -0.544 118.536 119.070 0.016 0.000 2.524 165 H HA 0.352 4.907 4.556 -0.003 0.000 0.299 165 H C 1.640 176.948 175.328 -0.034 0.000 1.074 165 H CA -0.224 55.821 56.048 -0.005 0.000 1.115 165 H CB -0.111 29.614 29.762 -0.062 0.000 1.522 165 H HN 0.307 nan 8.280 nan 0.000 0.543 166 R N 0.822 121.333 120.500 0.019 0.000 2.418 166 R HA -0.387 3.951 4.340 -0.003 0.000 0.161 166 R C 1.724 178.000 176.300 -0.041 0.000 0.790 166 R CA 3.219 59.308 56.100 -0.018 0.000 0.202 166 R CB -0.604 29.710 30.300 0.023 0.000 0.596 166 R HN 0.447 nan 8.270 nan 0.000 0.227 167 A N -1.817 121.000 122.820 -0.005 0.000 2.011 167 A HA 0.048 4.366 4.320 -0.003 0.000 0.204 167 A C 1.576 179.118 177.584 -0.071 0.000 1.520 167 A CA 0.714 52.730 52.037 -0.034 0.000 0.819 167 A CB -0.463 18.532 19.000 -0.008 0.000 1.087 167 A HN 0.482 nan 8.150 nan 0.000 0.526 168 N N 0.840 119.498 118.700 -0.070 0.000 2.111 168 N HA -0.211 4.527 4.740 -0.003 0.000 0.197 168 N C 1.296 176.670 175.510 -0.227 0.000 1.011 168 N CA 2.516 55.426 53.050 -0.234 0.000 0.880 168 N CB -0.204 38.104 38.487 -0.298 0.000 1.031 168 N HN 0.426 nan 8.380 nan 0.000 0.444 169 A N -0.974 121.765 122.820 -0.135 0.000 2.343 169 A HA 0.151 4.470 4.320 -0.003 0.000 0.223 169 A C 0.861 178.350 177.584 -0.160 0.000 1.214 169 A CA -0.279 51.664 52.037 -0.156 0.000 0.900 169 A CB -0.155 18.762 19.000 -0.137 0.000 0.942 169 A HN 0.478 nan 8.150 nan 0.000 0.507 170 Q N 0.222 119.943 119.800 -0.132 0.000 2.432 170 Q HA 0.342 4.680 4.340 -0.003 0.000 0.264 170 Q C -1.077 174.856 176.000 -0.111 0.000 1.035 170 Q CA 0.800 56.520 55.803 -0.139 0.000 0.908 170 Q CB 0.373 29.040 28.738 -0.118 0.000 1.280 170 Q HN 0.206 nan 8.270 nan 0.000 0.455 171 T N 2.906 117.414 114.554 -0.077 0.000 4.307 171 T HA -0.000 4.348 4.350 -0.003 0.000 0.339 171 T C -0.470 174.255 174.700 0.041 0.000 0.801 171 T CA -0.533 61.555 62.100 -0.021 0.000 0.962 171 T CB 0.405 69.269 68.868 -0.007 0.000 1.110 171 T HN 0.829 nan 8.240 nan 0.000 0.466 172 D N 1.592 121.998 120.400 0.010 0.000 2.384 172 D HA -0.044 4.594 4.640 -0.003 0.000 0.222 172 D C 1.397 177.713 176.300 0.027 0.000 0.976 172 D CA 0.401 54.412 54.000 0.018 0.000 0.915 172 D CB 0.168 40.965 40.800 -0.006 0.000 0.896 172 D HN 0.555 nan 8.370 nan 0.000 0.523 173 A N -0.548 122.292 122.820 0.034 0.000 2.370 173 A HA 0.219 4.537 4.320 -0.003 0.000 0.238 173 A C 1.175 178.799 177.584 0.067 0.000 1.289 173 A CA -0.456 51.593 52.037 0.019 0.000 0.885 173 A CB -0.782 18.216 19.000 -0.004 0.000 0.961 173 A HN 0.253 nan 8.150 nan 0.000 0.499 174 F N 0.133 120.051 119.950 -0.053 0.000 2.383 174 F HA 0.161 4.686 4.527 -0.003 0.000 0.287 174 F C 1.042 176.824 175.800 -0.031 0.000 1.069 174 F CA 0.737 58.710 58.000 -0.045 0.000 1.402 174 F CB 0.098 39.068 39.000 -0.051 0.000 1.116 174 F HN 0.351 nan 8.300 nan 0.000 0.549 175 D N 1.316 121.568 120.400 -0.246 0.000 3.793 175 D HA -0.326 4.312 4.640 -0.003 0.000 0.154 175 D C 0.102 176.035 176.300 -0.612 0.000 0.841 175 D CA 1.957 55.770 54.000 -0.311 0.000 0.960 175 D CB -0.458 40.227 40.800 -0.192 0.000 0.443 175 D HN 0.319 nan 8.370 nan 0.000 0.401 176 R N 0.120 120.361 120.500 -0.431 0.000 3.190 176 R HA 0.307 4.645 4.340 -0.003 0.000 0.244 176 R C -1.538 174.627 176.300 -0.225 0.000 1.788 176 R CA -0.334 55.543 56.100 -0.372 0.000 1.160 176 R CB -0.654 29.520 30.300 -0.211 0.000 1.494 176 R HN 0.251 nan 8.270 nan 0.000 0.499 177 L N 3.830 124.922 121.223 -0.219 0.000 2.556 177 L HA 0.399 4.738 4.340 -0.003 0.000 0.243 177 L C -0.360 176.467 176.870 -0.072 0.000 1.331 177 L CA -0.321 54.446 54.840 -0.122 0.000 0.927 177 L CB 0.744 42.735 42.059 -0.113 0.000 1.219 177 L HN 0.514 nan 8.230 nan 0.000 0.490 178 E N 0.215 120.383 120.200 -0.052 0.000 7.199 178 E HA -0.212 4.136 4.350 -0.003 0.000 0.263 178 E C -0.193 176.412 176.600 0.009 0.000 1.009 178 E CA 0.326 56.716 56.400 -0.016 0.000 1.473 178 E CB -0.226 29.471 29.700 -0.005 0.000 0.927 178 E HN 0.502 nan 8.360 nan 0.000 0.276 179 R N 2.926 123.440 120.500 0.023 0.000 2.310 179 R HA 0.223 4.562 4.340 -0.003 0.000 0.324 179 R C -0.626 175.707 176.300 0.054 0.000 0.955 179 R CA -0.515 55.619 56.100 0.056 0.000 0.830 179 R CB 1.179 31.524 30.300 0.074 0.000 1.154 179 R HN 0.488 nan 8.270 nan 0.000 0.458 180 E N 3.819 124.057 120.200 0.064 0.000 2.194 180 E HA 0.166 4.514 4.350 -0.003 0.000 0.284 180 E C -1.130 175.505 176.600 0.059 0.000 1.035 180 E CA -0.451 55.981 56.400 0.055 0.000 0.836 180 E CB 1.265 30.999 29.700 0.057 0.000 1.070 180 E HN 0.286 nan 8.360 nan 0.000 0.401 181 V N 7.228 127.170 119.914 0.048 0.000 2.334 181 V HA 0.315 4.433 4.120 -0.003 0.000 0.281 181 V C -0.017 176.103 176.094 0.044 0.000 1.016 181 V CA -0.543 61.786 62.300 0.049 0.000 0.832 181 V CB 1.033 32.878 31.823 0.037 0.000 0.999 181 V HN 0.613 nan 8.190 nan 0.000 0.439 182 I N 5.398 125.999 120.570 0.052 0.000 2.321 182 I HA 0.411 4.579 4.170 -0.003 0.000 0.291 182 I C -0.328 175.827 176.117 0.063 0.000 0.998 182 I CA -0.707 60.622 61.300 0.048 0.000 1.227 182 I CB 1.835 39.860 38.000 0.041 0.000 1.368 182 I HN 0.249 nan 8.210 nan 0.000 0.466 183 V N 6.116 126.064 119.914 0.057 0.000 2.370 183 V HA 0.580 4.698 4.120 -0.003 0.000 0.279 183 V C 0.722 176.862 176.094 0.077 0.000 1.029 183 V CA -0.191 62.154 62.300 0.075 0.000 0.870 183 V CB 1.021 32.877 31.823 0.056 0.000 0.984 183 V HN 0.958 nan 8.190 nan 0.000 0.451 184 G N 2.661 111.524 108.800 0.104 0.000 3.008 184 G HA2 0.335 4.293 3.960 -0.003 0.000 0.181 184 G HA3 0.335 4.293 3.960 -0.003 0.000 0.181 184 G C -0.973 173.987 174.900 0.100 0.000 1.309 184 G CA -0.276 44.874 45.100 0.083 0.000 1.009 184 G HN 0.538 nan 8.290 nan 0.000 0.584 185 D N -0.096 120.350 120.400 0.077 0.000 2.443 185 D HA 0.434 5.072 4.640 -0.003 0.000 0.221 185 D C 1.131 177.476 176.300 0.075 0.000 1.097 185 D CA 0.612 54.659 54.000 0.078 0.000 0.865 185 D CB 0.344 41.174 40.800 0.050 0.000 1.034 185 D HN 0.938 nan 8.370 nan 0.000 0.511 186 G N 3.769 112.646 108.800 0.129 0.000 2.162 186 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.260 186 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.260 186 G C 0.306 175.162 174.900 -0.074 0.000 0.976 186 G CA 0.594 45.725 45.100 0.052 0.000 0.655 186 G HN 0.568 nan 8.290 nan 0.000 0.533 187 E N -0.615 119.649 120.200 0.107 0.000 2.321 187 E HA 0.694 5.043 4.350 -0.003 0.000 0.278 187 E C -0.869 175.911 176.600 0.299 0.000 0.902 187 E CA -0.998 55.468 56.400 0.110 0.000 0.758 187 E CB 1.551 31.257 29.700 0.010 0.000 1.213 187 E HN 0.250 nan 8.360 nan 0.000 0.426 188 I N 2.845 123.674 120.570 0.432 0.000 2.686 188 I HA 0.316 4.484 4.170 -0.003 0.000 0.295 188 I C -0.750 175.509 176.117 0.237 0.000 1.114 188 I CA -0.722 60.772 61.300 0.324 0.000 1.038 188 I CB 2.258 40.450 38.000 0.321 0.000 1.238 188 I HN 0.457 nan 8.210 nan 0.000 0.420 189 Q N 4.037 123.923 119.800 0.144 0.000 2.356 189 Q HA 0.724 5.062 4.340 -0.003 0.000 0.270 189 Q C -1.103 174.955 176.000 0.098 0.000 1.058 189 Q CA -0.890 54.981 55.803 0.113 0.000 0.802 189 Q CB 3.106 31.883 28.738 0.064 0.000 1.303 189 Q HN 0.743 nan 8.270 nan 0.000 0.444 190 A N 3.944 126.829 122.820 0.109 0.000 2.293 190 A HA 0.582 4.900 4.320 -0.003 0.000 0.312 190 A C -0.738 176.918 177.584 0.120 0.000 1.309 190 A CA -0.524 51.576 52.037 0.106 0.000 0.839 190 A CB 0.291 19.358 19.000 0.111 0.000 1.155 190 A HN 0.662 nan 8.150 nan 0.000 0.501 191 L N 2.346 123.635 121.223 0.111 0.000 2.309 191 L HA 0.747 5.086 4.340 -0.003 0.000 0.282 191 L C -0.242 176.723 176.870 0.159 0.000 1.036 191 L CA -0.505 54.417 54.840 0.137 0.000 0.806 191 L CB 1.688 43.812 42.059 0.107 0.000 1.220 191 L HN 0.757 nan 8.230 nan 0.000 0.429 192 M N 4.442 124.172 119.600 0.217 0.000 2.206 192 M HA 0.344 4.822 4.480 -0.003 0.000 0.272 192 M C -1.308 175.135 176.300 0.238 0.000 1.012 192 M CA -0.358 55.062 55.300 0.199 0.000 0.986 192 M CB 1.683 34.406 32.600 0.204 0.000 1.740 192 M HN 0.409 nan 8.290 nan 0.000 0.472 193 K N 5.246 125.736 120.400 0.151 0.000 2.244 193 K HA 0.693 5.012 4.320 -0.003 0.000 0.260 193 K C -1.500 175.035 176.600 -0.109 0.000 0.951 193 K CA -0.481 55.797 56.287 -0.014 0.000 0.826 193 K CB 1.092 33.602 32.500 0.017 0.000 1.108 193 K HN 0.842 nan 8.250 nan 0.000 0.433 194 I N 7.161 127.607 120.570 -0.206 0.000 2.460 194 I HA 0.210 4.378 4.170 -0.003 0.000 0.277 194 I C -1.928 174.059 176.117 -0.217 0.000 1.057 194 I CA -2.452 58.759 61.300 -0.149 0.000 1.179 194 I CB 1.434 39.392 38.000 -0.070 0.000 1.329 194 I HN 0.490 nan 8.210 nan 0.000 0.478 195 P HA -0.196 nan 4.420 nan 0.000 0.218 195 P C 1.070 178.282 177.300 -0.147 0.000 1.152 195 P CA 0.948 63.942 63.100 -0.176 0.000 0.857 195 P CB 0.098 31.732 31.700 -0.110 0.000 0.787 196 G N -0.618 108.114 108.800 -0.113 0.000 2.630 196 G HA2 0.349 4.307 3.960 -0.003 0.000 0.236 196 G HA3 0.349 4.307 3.960 -0.003 0.000 0.236 196 G C 0.208 175.048 174.900 -0.101 0.000 1.248 196 G CA 0.104 45.151 45.100 -0.088 0.000 0.844 196 G HN 0.263 nan 8.290 nan 0.000 0.588 197 G N -0.572 108.180 108.800 -0.080 0.000 2.415 197 G HA2 0.502 4.461 3.960 -0.003 0.000 0.317 197 G HA3 0.502 4.461 3.960 -0.003 0.000 0.317 197 G C -0.326 174.536 174.900 -0.063 0.000 1.152 197 G CA -0.315 44.737 45.100 -0.079 0.000 0.956 197 G HN 0.608 nan 8.290 nan 0.000 0.458 198 T N 4.664 119.179 114.554 -0.066 0.000 3.477 198 T HA 0.280 4.629 4.350 -0.003 0.000 0.277 198 T C -2.288 172.373 174.700 -0.066 0.000 1.090 198 T CA -0.551 61.514 62.100 -0.058 0.000 1.635 198 T CB 1.292 70.131 68.868 -0.049 0.000 0.817 198 T HN 0.559 nan 8.240 nan 0.000 0.609 199 P HA 0.333 nan 4.420 nan 0.000 0.275 199 P C 0.352 177.597 177.300 -0.091 0.000 1.228 199 P CA -0.296 62.756 63.100 -0.079 0.000 0.786 199 P CB 0.880 32.535 31.700 -0.074 0.000 0.927 200 S N 0.950 116.584 115.700 -0.110 0.000 2.572 200 S HA 0.004 4.472 4.470 -0.003 0.000 0.267 200 S C 1.491 176.029 174.600 -0.104 0.000 1.361 200 S CA -0.525 57.601 58.200 -0.123 0.000 1.009 200 S CB -0.044 63.074 63.200 -0.136 0.000 0.888 200 S HN 0.242 nan 8.310 nan 0.000 0.553 201 V N 1.879 121.734 119.914 -0.099 0.000 2.469 201 V HA -0.169 3.949 4.120 -0.003 0.000 0.251 201 V C 2.245 178.330 176.094 -0.015 0.000 1.064 201 V CA 1.862 64.128 62.300 -0.055 0.000 1.066 201 V CB -1.160 30.634 31.823 -0.048 0.000 0.667 201 V HN 0.790 nan 8.190 nan 0.000 0.461 202 L N -1.384 119.835 121.223 -0.007 0.000 2.095 202 L HA -0.097 4.241 4.340 -0.003 0.000 0.204 202 L C 2.461 179.331 176.870 -0.001 0.000 1.080 202 L CA 1.488 56.381 54.840 0.089 0.000 0.759 202 L CB -0.346 41.827 42.059 0.190 0.000 0.914 202 L HN 0.285 nan 8.230 nan 0.000 0.439 203 M N -0.798 118.634 119.600 -0.281 0.000 2.349 203 M HA -0.070 4.409 4.480 -0.003 0.000 0.266 203 M C 2.472 178.716 176.300 -0.093 0.000 1.076 203 M CA 1.247 56.260 55.300 -0.477 0.000 1.126 203 M CB -0.396 31.869 32.600 -0.558 0.000 1.392 203 M HN 0.267 nan 8.290 nan 0.000 0.440 204 A N 0.716 123.501 122.820 -0.060 0.000 1.908 204 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 204 A C 2.050 179.624 177.584 -0.016 0.000 1.181 204 A CA 1.830 53.848 52.037 -0.033 0.000 0.627 204 A CB -0.559 18.415 19.000 -0.044 0.000 0.818 204 A HN 0.302 nan 8.150 nan 0.000 0.445 205 K N -1.224 119.165 120.400 -0.019 0.000 2.585 205 K HA -0.020 4.298 4.320 -0.003 0.000 0.194 205 K C 0.257 176.616 176.600 -0.401 0.000 1.037 205 K CA 0.986 57.163 56.287 -0.184 0.000 0.964 205 K CB -0.569 31.792 32.500 -0.232 0.000 0.787 205 K HN 0.499 nan 8.250 nan 0.000 0.488 206 F N -1.684 118.208 119.950 -0.098 0.000 2.784 206 F HA 0.230 4.755 4.527 -0.003 0.000 0.323 206 F C 1.212 176.979 175.800 -0.055 0.000 1.085 206 F CA -0.363 57.595 58.000 -0.070 0.000 1.196 206 F CB 0.031 38.972 39.000 -0.097 0.000 1.053 206 F HN -0.161 nan 8.300 nan 0.000 0.578 207 L N -0.042 121.231 121.223 0.084 0.000 2.043 207 L HA -0.280 4.059 4.340 -0.003 0.000 0.212 207 L C 2.357 179.248 176.870 0.035 0.000 1.075 207 L CA 1.718 56.588 54.840 0.049 0.000 0.752 207 L CB -0.510 41.559 42.059 0.016 0.000 0.891 207 L HN 0.211 nan 8.230 nan 0.000 0.432 208 R N -0.927 119.576 120.500 0.005 0.000 3.691 208 R HA -0.394 3.945 4.340 -0.003 0.000 0.495 208 R C 1.314 177.618 176.300 0.007 0.000 0.244 208 R CA 2.282 58.378 56.100 -0.005 0.000 1.515 208 R CB -1.659 28.639 30.300 -0.004 0.000 0.879 208 R HN 0.500 nan 8.270 nan 0.000 0.595 209 G N -0.686 108.124 108.800 0.017 0.000 3.099 209 G HA2 -0.200 3.759 3.960 -0.003 0.000 0.331 209 G HA3 -0.200 3.759 3.960 -0.003 0.000 0.331 209 G C 0.487 175.393 174.900 0.011 0.000 1.216 209 G CA 2.180 47.292 45.100 0.020 0.000 0.977 209 G HN 1.903 nan 8.290 nan 0.000 0.600 210 A N -0.607 122.217 122.820 0.007 0.000 2.904 210 A HA 0.557 4.876 4.320 -0.003 0.000 0.213 210 A C 0.163 177.748 177.584 0.001 0.000 1.506 210 A CA 1.082 53.120 52.037 0.003 0.000 1.486 210 A CB -0.820 18.184 19.000 0.006 0.000 1.093 210 A HN 1.937 nan 8.150 nan 0.000 0.805 211 N N 0.111 118.810 118.700 -0.002 0.000 2.385 211 N HA -0.109 4.630 4.740 -0.003 0.000 0.290 211 N C -0.630 174.879 175.510 -0.001 0.000 1.440 211 N CA 1.304 54.352 53.050 -0.004 0.000 0.633 211 N CB -0.341 38.142 38.487 -0.006 0.000 0.927 211 N HN 0.507 nan 8.380 nan 0.000 0.496 212 T N 1.474 116.027 114.554 -0.001 0.000 2.982 212 T HA 0.430 4.778 4.350 -0.003 0.000 0.321 212 T C -2.390 172.308 174.700 -0.004 0.000 1.229 212 T CA -0.810 61.291 62.100 0.001 0.000 1.044 212 T CB 2.421 71.295 68.868 0.011 0.000 1.184 212 T HN 0.196 nan 8.240 nan 0.000 0.477 213 P HA 0.398 nan 4.420 nan 0.000 0.270 213 P C -0.882 176.405 177.300 -0.022 0.000 1.227 213 P CA -0.343 62.745 63.100 -0.019 0.000 0.788 213 P CB 0.515 32.203 31.700 -0.021 0.000 0.926 214 V N -2.435 117.454 119.914 -0.043 0.000 2.971 214 V HA 0.567 4.686 4.120 -0.003 0.000 0.309 214 V C -0.895 175.124 176.094 -0.125 0.000 1.130 214 V CA -0.921 61.344 62.300 -0.059 0.000 0.964 214 V CB 2.102 33.900 31.823 -0.042 0.000 1.029 214 V HN 0.364 nan 8.190 nan 0.000 0.427 215 D N 1.396 121.672 120.400 -0.207 0.000 2.385 215 D HA 0.907 5.546 4.640 -0.003 0.000 0.254 215 D C -0.059 175.924 176.300 -0.528 0.000 1.053 215 D CA 0.261 54.020 54.000 -0.403 0.000 0.992 215 D CB 1.881 42.336 40.800 -0.574 0.000 1.145 215 D HN 1.211 nan 8.370 nan 0.000 0.523 216 A N 0.321 122.759 122.820 -0.638 0.000 2.515 216 A HA 0.734 5.052 4.320 -0.003 0.000 0.296 216 A C -1.703 175.564 177.584 -0.528 0.000 1.094 216 A CA -0.795 50.985 52.037 -0.428 0.000 0.718 216 A CB 1.475 20.369 19.000 -0.175 0.000 1.307 216 A HN 0.461 nan 8.150 nan 0.000 0.408 217 W N 1.070 122.402 121.300 0.054 0.000 3.022 217 W HA 0.458 5.117 4.660 -0.002 0.000 0.335 217 W C -0.747 175.824 176.519 0.087 0.000 1.133 217 W CA -0.658 56.758 57.345 0.117 0.000 1.219 217 W CB 2.184 31.799 29.460 0.258 0.000 1.409 217 W HN 0.749 nan 8.180 nan 0.000 0.507 218 N N 2.602 121.514 118.700 0.353 0.000 2.648 218 N HA 0.129 4.867 4.740 -0.003 0.000 0.261 218 N C -1.372 174.303 175.510 0.276 0.000 1.138 218 N CA 0.032 53.228 53.050 0.244 0.000 0.804 218 N CB 0.716 39.298 38.487 0.159 0.000 1.237 218 N HN 0.293 nan 8.380 nan 0.000 0.532 219 D N 1.844 122.442 120.400 0.330 0.000 2.340 219 D HA 0.545 5.184 4.640 -0.003 0.000 0.243 219 D C -0.165 176.274 176.300 0.232 0.000 0.988 219 D CA -0.315 53.848 54.000 0.271 0.000 0.959 219 D CB 2.618 43.571 40.800 0.254 0.000 1.226 219 D HN 0.427 nan 8.370 nan 0.000 0.509 220 I N -0.160 120.519 120.570 0.182 0.000 2.722 220 I HA 0.273 4.441 4.170 -0.003 0.000 0.292 220 I C -1.494 174.720 176.117 0.162 0.000 1.267 220 I CA -0.679 60.729 61.300 0.180 0.000 1.036 220 I CB 2.180 40.288 38.000 0.181 0.000 1.281 220 I HN 0.122 nan 8.210 nan 0.000 0.423 221 R N 6.066 126.658 120.500 0.154 0.000 2.445 221 R HA 0.374 4.712 4.340 -0.003 0.000 0.308 221 R C -2.192 174.244 176.300 0.225 0.000 0.961 221 R CA -0.551 55.631 56.100 0.138 0.000 0.862 221 R CB 1.532 31.845 30.300 0.021 0.000 1.144 221 R HN 0.679 nan 8.270 nan 0.000 0.447 222 W N 5.723 127.068 121.300 0.075 0.000 2.587 222 W HA 0.447 5.105 4.660 -0.002 0.000 0.324 222 W C -1.387 175.188 176.519 0.094 0.000 1.040 222 W CA -0.588 56.821 57.345 0.107 0.000 1.222 222 W CB 1.360 30.878 29.460 0.097 0.000 1.381 222 W HN 0.462 nan 8.180 nan 0.000 0.483 223 N N 4.404 122.570 118.700 -0.890 0.000 2.319 223 N HA 0.179 4.917 4.740 -0.003 0.000 0.305 223 N C -1.134 173.475 175.510 -1.502 0.000 1.103 223 N CA -0.912 51.560 53.050 -0.963 0.000 0.815 223 N CB 2.004 40.272 38.487 -0.365 0.000 1.288 223 N HN 0.552 nan 8.380 nan 0.000 0.493 224 K N 1.591 121.299 120.400 -1.153 0.000 2.378 224 K HA -0.184 4.135 4.320 -0.003 0.000 0.250 224 K C 0.296 176.706 176.600 -0.317 0.000 1.125 224 K CA 0.506 56.416 56.287 -0.628 0.000 1.192 224 K CB -0.309 32.053 32.500 -0.230 0.000 0.751 224 K HN 0.443 nan 8.250 nan 0.000 0.502 225 V N 1.049 121.044 119.914 0.135 0.000 0.662 225 V HA -0.377 3.741 4.120 -0.003 0.000 0.092 225 V C 0.103 176.566 176.094 0.615 0.000 1.191 225 V CA 1.683 64.210 62.300 0.378 0.000 3.191 225 V CB -1.497 30.353 31.823 0.044 0.000 0.406 225 V HN 1.070 nan 8.190 nan 0.000 0.393 226 S N 0.094 116.014 115.700 0.366 0.000 2.686 226 S HA 0.805 5.273 4.470 -0.003 0.000 0.223 226 S C -0.527 174.280 174.600 0.345 0.000 0.885 226 S CA 0.487 58.985 58.200 0.496 0.000 1.115 226 S CB 1.061 64.630 63.200 0.615 0.000 1.459 226 S HN 2.118 nan 8.310 nan 0.000 0.444 227 A N 1.991 124.936 122.820 0.209 0.000 2.291 227 A HA 0.881 5.199 4.320 -0.003 0.000 0.311 227 A C -0.495 177.308 177.584 0.366 0.000 1.224 227 A CA -0.481 51.746 52.037 0.316 0.000 0.821 227 A CB 0.778 20.015 19.000 0.394 0.000 1.172 227 A HN 0.590 nan 8.150 nan 0.000 0.494 228 M N 1.832 121.730 119.600 0.496 0.000 2.602 228 M HA 0.628 5.106 4.480 -0.003 0.000 0.312 228 M C -1.213 175.394 176.300 0.512 0.000 1.181 228 M CA -0.763 54.808 55.300 0.452 0.000 0.910 228 M CB 2.463 35.318 32.600 0.426 0.000 1.723 228 M HN 0.554 nan 8.290 nan 0.000 0.459 229 L N 3.495 124.897 121.223 0.299 0.000 2.441 229 L HA 0.560 4.898 4.340 -0.003 0.000 0.270 229 L C -1.040 175.964 176.870 0.224 0.000 0.973 229 L CA -0.305 54.672 54.840 0.229 0.000 0.842 229 L CB 1.189 43.156 42.059 -0.153 0.000 1.239 229 L HN 0.837 nan 8.230 nan 0.000 0.406 230 N N 3.507 122.393 118.700 0.310 0.000 2.478 230 N HA 0.516 5.254 4.740 -0.003 0.000 0.275 230 N C -1.358 174.346 175.510 0.322 0.000 1.221 230 N CA -0.425 52.795 53.050 0.283 0.000 0.979 230 N CB 1.003 39.649 38.487 0.266 0.000 1.202 230 N HN 0.426 nan 8.380 nan 0.000 0.564 231 F N 0.282 120.305 119.950 0.122 0.000 2.659 231 F HA 0.492 5.017 4.527 -0.003 0.000 0.342 231 F C -1.645 174.246 175.800 0.152 0.000 1.168 231 F CA -1.135 56.926 58.000 0.103 0.000 1.003 231 F CB 0.752 39.757 39.000 0.009 0.000 1.267 231 F HN 0.317 nan 8.300 nan 0.000 0.463 232 I N 5.864 126.306 120.570 -0.213 0.000 2.328 232 I HA 0.684 4.852 4.170 -0.003 0.000 0.287 232 I C -0.018 175.920 176.117 -0.298 0.000 1.012 232 I CA -0.438 60.775 61.300 -0.144 0.000 1.195 232 I CB 0.486 38.481 38.000 -0.009 0.000 1.350 232 I HN 0.688 nan 8.210 nan 0.000 0.464 233 A N 5.803 128.484 122.820 -0.231 0.000 2.569 233 A HA 0.912 5.230 4.320 -0.003 0.000 0.290 233 A C -1.408 176.300 177.584 0.207 0.000 1.136 233 A CA -0.673 51.322 52.037 -0.071 0.000 0.710 233 A CB 2.597 21.412 19.000 -0.309 0.000 1.303 233 A HN 0.422 nan 8.150 nan 0.000 0.413 234 V N -0.873 119.183 119.914 0.236 0.000 3.048 234 V HA 0.878 4.996 4.120 -0.003 0.000 0.303 234 V C -0.901 175.339 176.094 0.243 0.000 1.214 234 V CA 0.469 62.868 62.300 0.165 0.000 0.984 234 V CB 1.848 33.677 31.823 0.011 0.000 1.054 234 V HN 2.525 nan 8.190 nan 0.000 0.430 235 A N 6.704 129.642 122.820 0.197 0.000 2.597 235 A HA 0.952 5.270 4.320 -0.003 0.000 0.292 235 A C -3.336 174.311 177.584 0.106 0.000 1.057 235 A CA -1.030 51.134 52.037 0.211 0.000 0.674 235 A CB 2.211 21.448 19.000 0.395 0.000 1.278 235 A HN 0.626 nan 8.150 nan 0.000 0.416 236 P HA 0.351 nan 4.420 nan 0.000 0.279 236 P C 0.401 177.737 177.300 0.059 0.000 1.276 236 P CA 0.649 63.780 63.100 0.051 0.000 0.801 236 P CB 0.587 32.314 31.700 0.045 0.000 1.127 237 E N -0.121 120.099 120.200 0.034 0.000 3.599 237 E HA -0.307 4.042 4.350 -0.003 0.000 0.411 237 E C 1.034 177.665 176.600 0.052 0.000 1.613 237 E CA 1.570 57.991 56.400 0.034 0.000 1.723 237 E CB -2.278 27.444 29.700 0.036 0.000 1.589 237 E HN 0.514 nan 8.360 nan 0.000 0.417 238 G N 1.556 110.394 108.800 0.063 0.000 3.211 238 G HA2 0.118 4.076 3.960 -0.003 0.000 0.235 238 G HA3 0.118 4.076 3.960 -0.003 0.000 0.235 238 G C 0.371 175.352 174.900 0.136 0.000 1.032 238 G CA 0.389 45.538 45.100 0.081 0.000 1.819 238 G HN 0.816 nan 8.290 nan 0.000 0.590 239 T N 0.689 115.346 114.554 0.172 0.000 2.328 239 T HA -0.047 4.301 4.350 -0.003 0.000 0.214 239 T C -0.318 174.648 174.700 0.444 0.000 1.138 239 T CA -0.199 62.111 62.100 0.350 0.000 2.037 239 T CB 0.635 69.689 68.868 0.310 0.000 1.069 239 T HN 0.358 nan 8.240 nan 0.000 0.439 240 P HA -0.017 nan 4.420 nan 0.000 0.202 240 P C 0.883 178.174 177.300 -0.016 0.000 1.189 240 P CA 1.369 64.546 63.100 0.129 0.000 0.921 240 P CB 0.176 31.919 31.700 0.071 0.000 0.756 241 K N -3.483 116.796 120.400 -0.203 0.000 1.177 241 K HA -0.024 4.294 4.320 -0.003 0.000 0.088 241 K C 1.445 177.852 176.600 -0.321 0.000 2.490 241 K CA 0.186 56.057 56.287 -0.693 0.000 1.035 241 K CB -0.982 31.028 32.500 -0.816 0.000 2.775 241 K HN -0.203 nan 8.250 nan 0.000 0.323 242 E N 1.064 121.157 120.200 -0.178 0.000 2.478 242 E HA 0.061 4.409 4.350 -0.003 0.000 0.194 242 E C 0.439 177.101 176.600 0.103 0.000 1.045 242 E CA 0.659 57.025 56.400 -0.057 0.000 0.868 242 E CB 0.662 30.315 29.700 -0.079 0.000 0.885 242 E HN 0.309 nan 8.360 nan 0.000 0.505 243 Q N 0.145 120.000 119.800 0.091 0.000 2.172 243 Q HA 0.136 4.474 4.340 -0.003 0.000 0.217 243 Q C 0.487 176.585 176.000 0.163 0.000 0.832 243 Q CA -0.104 55.770 55.803 0.119 0.000 1.010 243 Q CB 0.681 29.467 28.738 0.081 0.000 1.133 243 Q HN 0.096 nan 8.270 nan 0.000 0.489 244 S N -0.697 115.149 115.700 0.243 0.000 2.707 244 S HA 0.584 5.052 4.470 -0.003 0.000 0.276 244 S C 0.403 175.171 174.600 0.279 0.000 1.179 244 S CA -0.723 57.649 58.200 0.287 0.000 0.992 244 S CB 1.181 64.604 63.200 0.372 0.000 1.030 244 S HN 0.187 nan 8.310 nan 0.000 0.554 245 I N 3.391 124.057 120.570 0.161 0.000 2.337 245 I HA 0.337 4.505 4.170 -0.003 0.000 0.291 245 I C 0.479 176.630 176.117 0.056 0.000 1.046 245 I CA -0.209 61.090 61.300 -0.001 0.000 1.324 245 I CB -0.129 37.773 38.000 -0.164 0.000 1.409 245 I HN 0.746 nan 8.210 nan 0.000 0.494 246 H N 3.155 122.288 119.070 0.106 0.000 2.960 246 H HA 0.570 5.124 4.556 -0.003 0.000 0.323 246 H C -1.666 173.796 175.328 0.222 0.000 1.326 246 H CA -1.005 55.065 56.048 0.037 0.000 1.124 246 H CB 1.847 31.436 29.762 -0.287 0.000 1.853 246 H HN 0.370 nan 8.280 nan 0.000 0.536 247 S N 0.494 116.365 115.700 0.284 0.000 2.594 247 S HA 0.462 4.930 4.470 -0.003 0.000 0.296 247 S C -1.013 173.746 174.600 0.265 0.000 1.124 247 S CA -0.842 57.511 58.200 0.255 0.000 1.011 247 S CB 0.951 64.274 63.200 0.205 0.000 1.016 247 S HN 0.596 nan 8.310 nan 0.000 0.485 248 R N 2.699 123.380 120.500 0.302 0.000 2.229 248 R HA 0.469 4.807 4.340 -0.003 0.000 0.332 248 R C 0.398 176.819 176.300 0.201 0.000 0.989 248 R CA -0.481 55.774 56.100 0.259 0.000 0.842 248 R CB 1.380 31.785 30.300 0.175 0.000 1.119 248 R HN 0.641 nan 8.270 nan 0.000 0.456 249 G N 1.912 110.861 108.800 0.247 0.000 2.319 249 G HA2 0.161 4.119 3.960 -0.003 0.000 0.308 249 G HA3 0.161 4.119 3.960 -0.003 0.000 0.308 249 G C -0.218 174.828 174.900 0.243 0.000 1.117 249 G CA -0.274 44.966 45.100 0.233 0.000 0.903 249 G HN 0.368 nan 8.290 nan 0.000 0.436 250 T N 3.255 117.871 114.554 0.103 0.000 2.761 250 T HA 0.285 4.633 4.350 -0.003 0.000 0.296 250 T C -0.376 174.296 174.700 -0.046 0.000 0.934 250 T CA 0.211 62.437 62.100 0.210 0.000 1.091 250 T CB 0.205 69.147 68.868 0.123 0.000 0.896 250 T HN 0.504 nan 8.240 nan 0.000 0.515 251 H N 3.756 123.087 119.070 0.435 0.000 2.974 251 H HA 0.354 4.909 4.556 -0.002 0.000 0.285 251 H C -0.646 174.934 175.328 0.420 0.000 1.227 251 H CA -0.329 56.025 56.048 0.509 0.000 1.569 251 H CB 0.645 30.680 29.762 0.455 0.000 1.648 251 H HN 0.473 nan 8.280 nan 0.000 0.521 252 I N 4.041 124.894 120.570 0.471 0.000 2.433 252 I HA 0.297 4.465 4.170 -0.003 0.000 0.292 252 I C -0.294 176.078 176.117 0.426 0.000 1.001 252 I CA -0.659 60.850 61.300 0.348 0.000 1.119 252 I CB 2.314 40.367 38.000 0.089 0.000 1.289 252 I HN 0.173 nan 8.210 nan 0.000 0.438 253 L N 5.285 126.713 121.223 0.343 0.000 2.334 253 L HA 0.652 4.990 4.340 -0.003 0.000 0.276 253 L C -0.435 176.657 176.870 0.370 0.000 1.014 253 L CA -0.396 54.634 54.840 0.317 0.000 0.815 253 L CB 2.095 44.297 42.059 0.238 0.000 1.268 253 L HN 0.508 nan 8.230 nan 0.000 0.428 254 T N 2.295 117.050 114.554 0.334 0.000 2.949 254 T HA 0.349 4.697 4.350 -0.003 0.000 0.300 254 T C -2.662 172.039 174.700 0.001 0.000 0.988 254 T CA -1.263 60.971 62.100 0.224 0.000 0.993 254 T CB 1.996 71.079 68.868 0.359 0.000 0.984 254 T HN 0.208 nan 8.240 nan 0.000 0.442 255 P HA 0.130 nan 4.420 nan 0.000 0.266 255 P C 0.555 177.646 177.300 -0.349 0.000 1.195 255 P CA 0.138 63.000 63.100 -0.397 0.000 0.768 255 P CB 1.140 32.375 31.700 -0.776 0.000 0.838 256 E N 1.651 121.703 120.200 -0.247 0.000 2.192 256 E HA 0.024 4.372 4.350 -0.003 0.000 0.196 256 E C 0.320 176.866 176.600 -0.090 0.000 0.922 256 E CA 0.661 56.949 56.400 -0.187 0.000 0.924 256 E CB 0.415 29.950 29.700 -0.275 0.000 0.911 256 E HN 0.568 nan 8.360 nan 0.000 0.478 257 T N -1.960 112.612 114.554 0.029 0.000 2.724 257 T HA 0.246 4.594 4.350 -0.003 0.000 0.274 257 T C 0.715 175.611 174.700 0.325 0.000 0.984 257 T CA -0.411 61.798 62.100 0.181 0.000 1.024 257 T CB 1.243 70.178 68.868 0.113 0.000 1.320 257 T HN -0.013 nan 8.240 nan 0.000 0.555 258 E N 0.424 120.786 120.200 0.270 0.000 2.204 258 E HA 0.089 4.437 4.350 -0.003 0.000 0.195 258 E C 1.408 178.087 176.600 0.130 0.000 0.990 258 E CA 1.455 57.950 56.400 0.158 0.000 0.821 258 E CB -0.607 29.092 29.700 -0.002 0.000 0.750 258 E HN 0.767 nan 8.360 nan 0.000 0.477 259 A N -0.217 122.661 122.820 0.096 0.000 2.594 259 A HA 0.464 4.782 4.320 -0.003 0.000 0.287 259 A C -0.176 177.426 177.584 0.029 0.000 1.227 259 A CA 0.192 52.263 52.037 0.057 0.000 0.952 259 A CB 0.032 19.054 19.000 0.037 0.000 1.161 259 A HN 0.171 nan 8.150 nan 0.000 0.524 260 S N -1.117 114.596 115.700 0.022 0.000 2.547 260 S HA 0.720 5.188 4.470 -0.003 0.000 0.270 260 S C -0.601 173.909 174.600 -0.150 0.000 1.150 260 S CA -0.255 57.890 58.200 -0.092 0.000 0.850 260 S CB 1.165 64.341 63.200 -0.039 0.000 1.118 260 S HN 1.412 nan 8.310 nan 0.000 0.461 261 C N 0.156 119.262 119.300 -0.324 0.000 3.318 261 C HA 0.795 5.253 4.460 -0.003 0.000 0.322 261 C C -1.144 173.603 174.990 -0.406 0.000 1.398 261 C CA -0.768 58.076 59.018 -0.290 0.000 1.339 261 C CB 0.645 28.356 27.740 -0.048 0.000 1.668 261 C HN 1.033 nan 8.230 nan 0.000 0.462 262 H N 0.119 119.189 119.070 0.001 0.000 2.463 262 H HA 0.440 4.995 4.556 -0.002 0.000 0.332 262 H C -1.539 173.729 175.328 -0.100 0.000 1.127 262 H CA 0.055 56.082 56.048 -0.035 0.000 1.238 262 H CB 1.557 31.411 29.762 0.154 0.000 1.478 262 H HN 0.845 nan 8.280 nan 0.000 0.499 263 Y N 3.144 123.204 120.300 -0.401 0.000 2.326 263 Y HA 0.260 4.809 4.550 -0.003 0.000 0.329 263 Y C -1.430 174.255 175.900 -0.358 0.000 0.973 263 Y CA -0.995 56.983 58.100 -0.203 0.000 1.162 263 Y CB 0.732 39.149 38.460 -0.071 0.000 1.147 263 Y HN 0.406 nan 8.280 nan 0.000 0.456 264 F N 7.709 127.910 119.950 0.417 0.000 2.388 264 F HA 0.389 4.914 4.527 -0.003 0.000 0.358 264 F C -0.591 175.250 175.800 0.069 0.000 1.122 264 F CA -0.924 57.116 58.000 0.066 0.000 1.056 264 F CB 0.673 39.651 39.000 -0.037 0.000 1.155 264 F HN 0.335 nan 8.300 nan 0.000 0.461 265 F N 0.434 120.363 119.950 -0.034 0.000 2.593 265 F HA 1.049 5.575 4.527 -0.001 0.000 0.320 265 F C -0.234 175.487 175.800 -0.131 0.000 1.060 265 F CA -1.574 56.320 58.000 -0.176 0.000 0.940 265 F CB 1.743 40.505 39.000 -0.397 0.000 1.268 265 F HN 0.625 nan 8.300 nan 0.000 0.475 266 G N -0.153 108.670 108.800 0.039 0.000 2.523 266 G HA2 0.482 4.441 3.960 -0.003 0.000 0.291 266 G HA3 0.482 4.441 3.960 -0.003 0.000 0.291 266 G C -2.209 172.723 174.900 0.053 0.000 1.450 266 G CA -0.763 44.357 45.100 0.033 0.000 0.790 266 G HN 0.899 nan 8.290 nan 0.000 0.496 267 S N -0.659 115.083 115.700 0.070 0.000 2.594 267 S HA 0.707 5.175 4.470 -0.003 0.000 0.296 267 S C -0.528 174.106 174.600 0.056 0.000 1.124 267 S CA -0.426 57.821 58.200 0.078 0.000 1.011 267 S CB 1.437 64.689 63.200 0.087 0.000 1.016 267 S HN 0.795 nan 8.310 nan 0.000 0.485 268 S N 4.740 120.488 115.700 0.081 0.000 2.528 268 S HA 0.417 4.885 4.470 -0.003 0.000 0.303 268 S C 0.051 174.780 174.600 0.216 0.000 1.123 268 S CA -0.743 57.519 58.200 0.103 0.000 1.138 268 S CB 0.418 63.620 63.200 0.003 0.000 0.984 268 S HN 0.668 nan 8.310 nan 0.000 0.474 269 R N 1.791 122.303 120.500 0.020 0.000 2.615 269 R HA 0.219 4.557 4.340 -0.003 0.000 0.270 269 R C 0.683 176.788 176.300 -0.324 0.000 1.081 269 R CA -0.288 55.635 56.100 -0.296 0.000 1.154 269 R CB 0.274 30.138 30.300 -0.727 0.000 1.063 269 R HN 0.474 nan 8.270 nan 0.000 0.519 270 N N 0.554 118.920 118.700 -0.557 0.000 2.159 270 N HA 0.069 4.808 4.740 -0.003 0.000 0.217 270 N C -1.237 174.029 175.510 -0.407 0.000 1.223 270 N CA -0.178 52.474 53.050 -0.663 0.000 0.896 270 N CB 0.550 38.512 38.487 -0.876 0.000 1.064 270 N HN 0.405 nan 8.380 nan 0.000 0.518 271 F N -3.196 116.469 119.950 -0.475 0.000 2.613 271 F HA 0.678 5.204 4.527 -0.002 0.000 0.314 271 F C 1.008 176.491 175.800 -0.529 0.000 1.075 271 F CA -0.935 56.663 58.000 -0.671 0.000 0.945 271 F CB 0.940 39.202 39.000 -1.231 0.000 1.310 271 F HN -0.108 nan 8.300 nan 0.000 0.467 272 G N 1.795 110.493 108.800 -0.171 0.000 2.341 272 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.292 272 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.292 272 G C 0.648 175.534 174.900 -0.023 0.000 1.021 272 G CA 0.759 45.969 45.100 0.184 0.000 0.905 272 G HN 0.856 nan 8.290 nan 0.000 0.508 273 I N -0.495 120.027 120.570 -0.080 0.000 2.423 273 I HA -0.104 4.064 4.170 -0.003 0.000 0.254 273 I C 1.372 177.474 176.117 -0.025 0.000 1.151 273 I CA 1.483 62.729 61.300 -0.090 0.000 1.421 273 I CB -0.081 37.867 38.000 -0.087 0.000 1.079 273 I HN 0.157 nan 8.210 nan 0.000 0.431 274 D N 0.468 120.880 120.400 0.021 0.000 2.491 274 D HA 0.043 4.681 4.640 -0.003 0.000 0.228 274 D C 0.027 176.354 176.300 0.046 0.000 1.183 274 D CA 0.299 54.316 54.000 0.030 0.000 0.827 274 D CB 0.055 40.876 40.800 0.035 0.000 0.989 274 D HN 0.167 nan 8.370 nan 0.000 0.494 275 D N 1.013 121.445 120.400 0.052 0.000 2.479 275 D HA 0.155 4.793 4.640 -0.003 0.000 0.247 275 D C -1.764 174.564 176.300 0.047 0.000 1.119 275 D CA -2.143 51.898 54.000 0.068 0.000 0.922 275 D CB 1.830 42.701 40.800 0.120 0.000 1.014 275 D HN -0.120 nan 8.370 nan 0.000 0.510 276 P HA -0.124 nan 4.420 nan 0.000 0.218 276 P C 1.162 178.484 177.300 0.037 0.000 1.148 276 P CA 0.784 63.900 63.100 0.028 0.000 0.822 276 P CB 0.508 32.221 31.700 0.023 0.000 0.784 277 E N -0.906 119.323 120.200 0.047 0.000 2.106 277 E HA -0.173 4.176 4.350 -0.003 0.000 0.192 277 E C 1.916 178.561 176.600 0.074 0.000 0.984 277 E CA 0.859 57.292 56.400 0.055 0.000 0.806 277 E CB -0.389 29.346 29.700 0.058 0.000 0.750 277 E HN 0.128 nan 8.360 nan 0.000 0.458 278 M N 0.695 120.347 119.600 0.087 0.000 2.296 278 M HA -0.158 4.320 4.480 -0.003 0.000 0.265 278 M C 1.073 177.424 176.300 0.085 0.000 1.064 278 M CA 1.376 56.743 55.300 0.111 0.000 1.109 278 M CB 0.160 32.837 32.600 0.127 0.000 1.396 278 M HN -0.007 nan 8.290 nan 0.000 0.430 279 D N 0.100 120.531 120.400 0.052 0.000 2.092 279 D HA -0.123 4.515 4.640 -0.003 0.000 0.193 279 D C 1.917 178.252 176.300 0.058 0.000 0.994 279 D CA 1.787 55.811 54.000 0.040 0.000 0.828 279 D CB -0.748 40.065 40.800 0.023 0.000 0.963 279 D HN 0.547 nan 8.370 nan 0.000 0.450 280 G N 0.554 109.386 108.800 0.053 0.000 2.418 280 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.217 280 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.217 280 G C 1.879 176.813 174.900 0.056 0.000 1.158 280 G CA 0.852 45.979 45.100 0.045 0.000 0.771 280 G HN 0.242 nan 8.290 nan 0.000 0.545 281 V N 0.854 120.824 119.914 0.094 0.000 2.295 281 V HA -0.114 4.004 4.120 -0.003 0.000 0.246 281 V C 2.907 179.163 176.094 0.271 0.000 1.049 281 V CA 1.431 63.825 62.300 0.155 0.000 1.024 281 V CB -0.415 31.552 31.823 0.240 0.000 0.648 281 V HN 0.336 nan 8.190 nan 0.000 0.447 282 L N -0.431 120.936 121.223 0.240 0.000 2.093 282 L HA -0.162 4.177 4.340 -0.003 0.000 0.208 282 L C 2.741 179.736 176.870 0.208 0.000 1.085 282 L CA 1.740 56.730 54.840 0.251 0.000 0.755 282 L CB -0.556 41.596 42.059 0.155 0.000 0.904 282 L HN 0.269 nan 8.230 nan 0.000 0.435 283 R N 0.125 120.715 120.500 0.150 0.000 2.092 283 R HA -0.160 4.178 4.340 -0.003 0.000 0.231 283 R C 2.581 178.943 176.300 0.104 0.000 1.119 283 R CA 1.639 57.834 56.100 0.159 0.000 0.970 283 R CB -0.097 30.282 30.300 0.132 0.000 0.864 283 R HN 0.434 nan 8.270 nan 0.000 0.440 284 S N -0.835 114.881 115.700 0.026 0.000 2.383 284 S HA -0.142 4.327 4.470 -0.003 0.000 0.227 284 S C 1.721 176.217 174.600 -0.172 0.000 1.026 284 S CA 0.725 58.858 58.200 -0.112 0.000 0.981 284 S CB -0.600 62.469 63.200 -0.220 0.000 0.818 284 S HN 0.554 nan 8.310 nan 0.000 0.472 285 W N 2.079 123.370 121.300 -0.014 0.000 2.402 285 W HA 0.104 4.762 4.660 -0.003 0.000 0.286 285 W C 2.976 179.439 176.519 -0.094 0.000 1.221 285 W CA 0.700 58.023 57.345 -0.036 0.000 1.257 285 W CB -0.174 29.277 29.460 -0.014 0.000 1.120 285 W HN 0.385 nan 8.180 nan 0.000 0.551 286 Q N -0.242 119.610 119.800 0.086 0.000 2.083 286 Q HA -0.123 4.216 4.340 -0.003 0.000 0.198 286 Q C 2.456 178.191 176.000 -0.443 0.000 0.969 286 Q CA 1.459 57.171 55.803 -0.151 0.000 0.838 286 Q CB -0.584 28.065 28.738 -0.149 0.000 0.900 286 Q HN 0.286 nan 8.270 nan 0.000 0.436 287 A N 1.048 123.645 122.820 -0.373 0.000 1.933 287 A HA -0.279 4.039 4.320 -0.003 0.000 0.218 287 A C 2.047 179.500 177.584 -0.218 0.000 1.175 287 A CA 1.820 53.639 52.037 -0.363 0.000 0.628 287 A CB -0.515 18.419 19.000 -0.111 0.000 0.814 287 A HN 0.285 nan 8.150 nan 0.000 0.444 288 Q N 0.103 119.822 119.800 -0.136 0.000 2.046 288 Q HA -0.008 4.330 4.340 -0.003 0.000 0.200 288 Q C 1.994 178.001 176.000 0.012 0.000 0.975 288 Q CA 2.339 58.103 55.803 -0.065 0.000 0.836 288 Q CB -0.709 27.981 28.738 -0.081 0.000 0.896 288 Q HN 0.515 nan 8.270 nan 0.000 0.428 289 A N 0.239 123.072 122.820 0.022 0.000 1.978 289 A HA -0.109 4.209 4.320 -0.003 0.000 0.220 289 A C 1.938 179.585 177.584 0.105 0.000 1.170 289 A CA 1.589 53.674 52.037 0.080 0.000 0.636 289 A CB -0.748 18.198 19.000 -0.091 0.000 0.810 289 A HN 0.501 nan 8.150 nan 0.000 0.448 290 L N -0.477 120.709 121.223 -0.061 0.000 2.056 290 L HA 0.034 4.372 4.340 -0.003 0.000 0.202 290 L C 2.311 179.183 176.870 0.003 0.000 1.086 290 L CA 2.028 56.848 54.840 -0.033 0.000 0.758 290 L CB -1.032 40.835 42.059 -0.319 0.000 0.912 290 L HN 0.086 nan 8.230 nan 0.000 0.446 291 V N 0.559 120.439 119.914 -0.057 0.000 2.287 291 V HA -0.222 3.896 4.120 -0.003 0.000 0.248 291 V C 2.552 178.649 176.094 0.005 0.000 1.053 291 V CA 1.996 64.284 62.300 -0.021 0.000 1.027 291 V CB -0.912 30.890 31.823 -0.036 0.000 0.646 291 V HN 0.445 nan 8.190 nan 0.000 0.447 292 K N -0.633 119.772 120.400 0.008 0.000 2.400 292 K HA 0.113 4.432 4.320 -0.003 0.000 0.194 292 K C 1.505 178.132 176.600 0.046 0.000 1.033 292 K CA 0.536 56.835 56.287 0.021 0.000 1.021 292 K CB 0.446 32.954 32.500 0.014 0.000 0.808 292 K HN 0.626 nan 8.250 nan 0.000 0.505 293 E N -0.127 120.118 120.200 0.075 0.000 3.249 293 E HA 0.022 4.370 4.350 -0.003 0.000 0.184 293 E C 0.997 177.639 176.600 0.069 0.000 1.163 293 E CA -0.249 56.202 56.400 0.085 0.000 1.353 293 E CB 0.204 30.002 29.700 0.164 0.000 1.466 293 E HN -0.051 nan 8.360 nan 0.000 0.502 294 D N 1.638 122.122 120.400 0.140 0.000 2.144 294 D HA -0.163 4.475 4.640 -0.003 0.000 0.199 294 D C 1.761 178.091 176.300 0.050 0.000 0.984 294 D CA 1.118 55.181 54.000 0.104 0.000 0.834 294 D CB -0.010 40.912 40.800 0.203 0.000 0.955 294 D HN 0.014 nan 8.370 nan 0.000 0.465 295 K N 0.900 121.337 120.400 0.061 0.000 2.032 295 K HA -0.131 4.188 4.320 -0.003 0.000 0.209 295 K C 2.042 178.648 176.600 0.010 0.000 1.048 295 K CA 0.977 57.283 56.287 0.032 0.000 0.927 295 K CB -0.021 32.498 32.500 0.031 0.000 0.712 295 K HN -0.084 nan 8.250 nan 0.000 0.441 296 V N 0.817 120.739 119.914 0.012 0.000 2.332 296 V HA -0.247 3.872 4.120 -0.003 0.000 0.248 296 V C 2.357 178.445 176.094 -0.010 0.000 1.055 296 V CA 1.671 63.972 62.300 0.002 0.000 1.038 296 V CB -0.254 31.572 31.823 0.006 0.000 0.651 296 V HN 0.187 nan 8.190 nan 0.000 0.450 297 V N 0.612 120.516 119.914 -0.017 0.000 2.244 297 V HA -0.192 3.927 4.120 -0.003 0.000 0.244 297 V C 2.560 178.628 176.094 -0.043 0.000 1.042 297 V CA 2.099 64.378 62.300 -0.036 0.000 1.006 297 V CB -0.602 31.188 31.823 -0.056 0.000 0.641 297 V HN 0.542 nan 8.190 nan 0.000 0.446 298 V N -1.157 118.729 119.914 -0.046 0.000 2.490 298 V HA -0.219 3.899 4.120 -0.003 0.000 0.250 298 V C 2.103 178.176 176.094 -0.036 0.000 1.061 298 V CA 2.041 64.311 62.300 -0.050 0.000 1.064 298 V CB -0.972 30.817 31.823 -0.056 0.000 0.670 298 V HN 0.626 nan 8.190 nan 0.000 0.461 299 E N 1.265 121.449 120.200 -0.026 0.000 2.152 299 E HA -0.029 4.320 4.350 -0.003 0.000 0.192 299 E C 2.377 178.967 176.600 -0.016 0.000 0.983 299 E CA 1.187 57.575 56.400 -0.019 0.000 0.818 299 E CB -0.289 29.404 29.700 -0.010 0.000 0.758 299 E HN 0.731 nan 8.360 nan 0.000 0.467 300 A N 1.284 124.092 122.820 -0.020 0.000 1.929 300 A HA -0.110 4.208 4.320 -0.003 0.000 0.216 300 A C 2.146 179.715 177.584 -0.024 0.000 1.176 300 A CA 0.760 52.785 52.037 -0.021 0.000 0.628 300 A CB -0.422 18.564 19.000 -0.024 0.000 0.816 300 A HN 0.105 nan 8.150 nan 0.000 0.444 301 I N -0.653 119.900 120.570 -0.029 0.000 2.252 301 I HA -0.217 3.951 4.170 -0.003 0.000 0.245 301 I C 2.514 178.619 176.117 -0.019 0.000 1.102 301 I CA 1.690 62.973 61.300 -0.029 0.000 1.385 301 I CB -0.247 37.728 38.000 -0.041 0.000 1.064 301 I HN 0.361 nan 8.210 nan 0.000 0.414 302 E N 1.528 121.716 120.200 -0.019 0.000 2.118 302 E HA -0.209 4.139 4.350 -0.003 0.000 0.195 302 E C 2.163 178.763 176.600 0.000 0.000 0.992 302 E CA 1.415 57.809 56.400 -0.010 0.000 0.804 302 E CB -0.084 29.610 29.700 -0.010 0.000 0.741 302 E HN 0.263 nan 8.360 nan 0.000 0.458 303 R N -0.457 120.042 120.500 -0.002 0.000 2.285 303 R HA 0.028 4.366 4.340 -0.003 0.000 0.213 303 R C 1.640 177.947 176.300 0.012 0.000 1.068 303 R CA 0.868 56.971 56.100 0.004 0.000 1.004 303 R CB -0.012 30.287 30.300 -0.002 0.000 0.873 303 R HN 0.066 nan 8.270 nan 0.000 0.467 304 R N -0.534 119.973 120.500 0.012 0.000 2.397 304 R HA 0.129 4.468 4.340 -0.003 0.000 0.241 304 R C 1.833 178.171 176.300 0.064 0.000 0.914 304 R CA -0.158 55.961 56.100 0.032 0.000 1.071 304 R CB 0.216 30.517 30.300 0.002 0.000 1.116 304 R HN 0.054 nan 8.270 nan 0.000 0.524 305 R N 1.163 121.686 120.500 0.037 0.000 2.091 305 R HA -0.134 4.204 4.340 -0.003 0.000 0.238 305 R C 1.926 178.250 176.300 0.039 0.000 1.136 305 R CA 1.764 57.882 56.100 0.030 0.000 0.959 305 R CB -0.179 30.127 30.300 0.009 0.000 0.856 305 R HN 0.205 nan 8.270 nan 0.000 0.437 306 A N 0.157 123.005 122.820 0.046 0.000 1.892 306 A HA -0.257 4.061 4.320 -0.003 0.000 0.218 306 A C 2.063 179.674 177.584 0.046 0.000 1.188 306 A CA 1.604 53.663 52.037 0.037 0.000 0.631 306 A CB -1.019 18.006 19.000 0.042 0.000 0.822 306 A HN 0.637 nan 8.150 nan 0.000 0.447 307 Y N 0.916 121.207 120.300 -0.015 0.000 2.145 307 Y HA -0.205 4.343 4.550 -0.003 0.000 0.286 307 Y C 2.581 178.471 175.900 -0.017 0.000 1.145 307 Y CA 2.457 60.548 58.100 -0.015 0.000 1.148 307 Y CB -0.281 38.170 38.460 -0.015 0.000 0.981 307 Y HN 0.216 nan 8.280 nan 0.000 0.507 308 V N -1.513 118.501 119.914 0.167 0.000 2.332 308 V HA -0.260 3.858 4.120 -0.003 0.000 0.248 308 V C 1.784 177.857 176.094 -0.035 0.000 1.055 308 V CA 2.293 64.639 62.300 0.078 0.000 1.038 308 V CB -0.887 30.981 31.823 0.075 0.000 0.651 308 V HN 0.481 nan 8.190 nan 0.000 0.450 309 E N 1.187 121.365 120.200 -0.037 0.000 2.072 309 E HA -0.006 4.342 4.350 -0.003 0.000 0.190 309 E C 2.464 179.009 176.600 -0.092 0.000 0.982 309 E CA 1.156 57.523 56.400 -0.054 0.000 0.803 309 E CB -0.437 29.242 29.700 -0.036 0.000 0.755 309 E HN 0.696 nan 8.360 nan 0.000 0.453 310 A N 1.797 124.540 122.820 -0.128 0.000 1.948 310 A HA -0.152 4.167 4.320 -0.003 0.000 0.220 310 A C 1.272 178.737 177.584 -0.198 0.000 1.177 310 A CA 1.112 53.054 52.037 -0.159 0.000 0.636 310 A CB -0.316 18.567 19.000 -0.195 0.000 0.815 310 A HN 0.146 nan 8.150 nan 0.000 0.449 311 N N -1.525 117.009 118.700 -0.277 0.000 2.478 311 N HA 0.382 5.121 4.740 -0.003 0.000 0.275 311 N C 0.296 175.729 175.510 -0.129 0.000 1.221 311 N CA 0.404 53.312 53.050 -0.237 0.000 0.979 311 N CB 0.887 39.157 38.487 -0.361 0.000 1.202 311 N HN 0.147 nan 8.380 nan 0.000 0.564 312 G N 0.621 109.371 108.800 -0.084 0.000 4.178 312 G HA2 0.312 4.271 3.960 -0.003 0.000 0.287 312 G HA3 0.312 4.271 3.960 -0.003 0.000 0.287 312 G C 0.250 175.131 174.900 -0.032 0.000 1.293 312 G CA -0.253 44.816 45.100 -0.052 0.000 1.393 312 G HN 0.418 nan 8.290 nan 0.000 0.623 313 I N 0.825 121.380 120.570 -0.024 0.000 2.416 313 I HA 0.304 4.472 4.170 -0.003 0.000 0.288 313 I C 0.442 176.558 176.117 -0.003 0.000 1.051 313 I CA -0.260 61.041 61.300 0.002 0.000 1.375 313 I CB 0.905 38.928 38.000 0.040 0.000 1.407 313 I HN 0.099 nan 8.210 nan 0.000 0.516 314 R N 6.407 126.905 120.500 -0.004 0.000 2.778 314 R HA 0.551 4.889 4.340 -0.003 0.000 0.277 314 R C -2.301 173.993 176.300 -0.009 0.000 0.977 314 R CA -1.676 54.417 56.100 -0.011 0.000 0.950 314 R CB 1.095 31.386 30.300 -0.014 0.000 1.165 314 R HN 0.465 nan 8.270 nan 0.000 0.474 315 P HA 0.168 nan 4.420 nan 0.000 0.275 315 P C -1.279 176.012 177.300 -0.016 0.000 1.228 315 P CA -0.448 62.642 63.100 -0.017 0.000 0.786 315 P CB 1.103 32.788 31.700 -0.025 0.000 0.927 316 A N 4.526 127.338 122.820 -0.015 0.000 2.280 316 A HA 0.474 4.792 4.320 -0.003 0.000 0.320 316 A C 0.475 178.052 177.584 -0.013 0.000 1.366 316 A CA -0.725 51.304 52.037 -0.013 0.000 0.938 316 A CB -0.024 18.970 19.000 -0.011 0.000 1.157 316 A HN 0.427 nan 8.150 nan 0.000 0.536 317 M N 2.379 121.972 119.600 -0.012 0.000 2.243 317 M HA 0.346 4.824 4.480 -0.003 0.000 0.341 317 M C -0.041 176.257 176.300 -0.004 0.000 1.130 317 M CA 0.416 55.711 55.300 -0.009 0.000 1.162 317 M CB 0.056 32.649 32.600 -0.012 0.000 1.497 317 M HN 0.540 nan 8.290 nan 0.000 0.456 318 L N 0.539 121.764 121.223 0.003 0.000 2.299 318 L HA 0.421 4.759 4.340 -0.003 0.000 0.268 318 L C 1.527 178.406 176.870 0.014 0.000 1.012 318 L CA -0.506 54.340 54.840 0.010 0.000 0.816 318 L CB 1.256 43.326 42.059 0.018 0.000 1.355 318 L HN 0.860 nan 8.230 nan 0.000 0.457 319 S N -0.897 114.812 115.700 0.016 0.000 2.399 319 S HA -0.168 4.300 4.470 -0.003 0.000 0.231 319 S C 1.570 176.186 174.600 0.027 0.000 1.022 319 S CA 1.059 59.268 58.200 0.015 0.000 0.983 319 S CB -0.928 62.277 63.200 0.010 0.000 0.803 319 S HN 0.815 nan 8.310 nan 0.000 0.480 320 C N 0.540 119.867 119.300 0.044 0.000 2.546 320 C HA 0.348 4.806 4.460 -0.003 0.000 0.275 320 C C 1.217 176.246 174.990 0.064 0.000 1.393 320 C CA -0.571 58.489 59.018 0.070 0.000 1.703 320 C CB -1.345 26.463 27.740 0.114 0.000 1.710 320 C HN 0.364 nan 8.230 nan 0.000 0.581 321 D N 1.021 121.443 120.400 0.037 0.000 2.349 321 D HA -0.016 4.622 4.640 -0.003 0.000 0.214 321 D C 1.942 178.245 176.300 0.004 0.000 1.063 321 D CA 0.257 54.268 54.000 0.019 0.000 0.847 321 D CB -0.148 40.654 40.800 0.004 0.000 0.933 321 D HN 0.689 nan 8.370 nan 0.000 0.513 322 E N 1.442 121.648 120.200 0.011 0.000 2.048 322 E HA -0.255 4.094 4.350 -0.003 0.000 0.202 322 E C 1.970 178.563 176.600 -0.012 0.000 1.021 322 E CA 1.394 57.795 56.400 0.001 0.000 0.825 322 E CB 0.150 29.857 29.700 0.011 0.000 0.756 322 E HN 0.168 nan 8.360 nan 0.000 0.454 323 A N 1.146 123.968 122.820 0.003 0.000 1.865 323 A HA -0.199 4.119 4.320 -0.003 0.000 0.217 323 A C 2.421 179.968 177.584 -0.062 0.000 1.191 323 A CA 2.425 54.455 52.037 -0.011 0.000 0.623 323 A CB -1.016 18.001 19.000 0.029 0.000 0.826 323 A HN 0.448 nan 8.150 nan 0.000 0.444 324 A N -0.717 122.074 122.820 -0.049 0.000 1.883 324 A HA -0.046 4.272 4.320 -0.003 0.000 0.217 324 A C 2.254 179.767 177.584 -0.119 0.000 1.186 324 A CA 1.963 53.948 52.037 -0.088 0.000 0.624 324 A CB -1.063 17.905 19.000 -0.053 0.000 0.822 324 A HN 0.458 nan 8.150 nan 0.000 0.444 325 V N -0.105 119.758 119.914 -0.084 0.000 2.343 325 V HA -0.288 3.830 4.120 -0.003 0.000 0.247 325 V C 2.660 178.688 176.094 -0.110 0.000 1.051 325 V CA 2.345 64.595 62.300 -0.084 0.000 1.036 325 V CB -0.818 30.973 31.823 -0.052 0.000 0.654 325 V HN 0.534 nan 8.190 nan 0.000 0.451 326 R N -0.627 119.806 120.500 -0.113 0.000 2.075 326 R HA -0.098 4.240 4.340 -0.003 0.000 0.232 326 R C 2.259 178.413 176.300 -0.242 0.000 1.126 326 R CA 1.288 57.311 56.100 -0.130 0.000 0.963 326 R CB -0.521 29.726 30.300 -0.089 0.000 0.858 326 R HN 0.386 nan 8.270 nan 0.000 0.435 327 V N 0.274 119.971 119.914 -0.362 0.000 2.343 327 V HA -0.263 3.855 4.120 -0.003 0.000 0.247 327 V C 2.386 178.175 176.094 -0.507 0.000 1.051 327 V CA 2.076 63.949 62.300 -0.712 0.000 1.036 327 V CB -0.393 30.925 31.823 -0.841 0.000 0.654 327 V HN 0.369 nan 8.190 nan 0.000 0.451 328 S N -0.439 115.079 115.700 -0.303 0.000 2.383 328 S HA -0.230 4.238 4.470 -0.003 0.000 0.229 328 S C 2.156 176.673 174.600 -0.138 0.000 1.030 328 S CA 1.696 59.779 58.200 -0.195 0.000 1.002 328 S CB -0.233 62.880 63.200 -0.145 0.000 0.829 328 S HN 0.587 nan 8.310 nan 0.000 0.467 329 R N 0.312 120.734 120.500 -0.130 0.000 2.090 329 R HA 0.046 4.385 4.340 -0.003 0.000 0.228 329 R C 2.345 178.613 176.300 -0.055 0.000 1.110 329 R CA 1.224 57.279 56.100 -0.075 0.000 0.973 329 R CB -0.197 30.066 30.300 -0.062 0.000 0.869 329 R HN 0.391 nan 8.270 nan 0.000 0.440 330 E N 0.943 121.081 120.200 -0.102 0.000 2.072 330 E HA -0.132 4.216 4.350 -0.003 0.000 0.191 330 E C 2.038 178.680 176.600 0.070 0.000 0.985 330 E CA 1.004 57.395 56.400 -0.016 0.000 0.801 330 E CB -0.114 29.546 29.700 -0.067 0.000 0.750 330 E HN 0.367 nan 8.360 nan 0.000 0.452 331 I N 1.079 121.665 120.570 0.027 0.000 2.286 331 I HA -0.251 3.918 4.170 -0.003 0.000 0.248 331 I C 2.624 178.807 176.117 0.109 0.000 1.115 331 I CA 1.123 62.509 61.300 0.142 0.000 1.392 331 I CB -0.224 37.846 38.000 0.118 0.000 1.065 331 I HN 0.150 nan 8.210 nan 0.000 0.418 332 E N 1.653 121.879 120.200 0.044 0.000 2.058 332 E HA -0.267 4.082 4.350 -0.003 0.000 0.194 332 E C 2.149 178.780 176.600 0.052 0.000 0.997 332 E CA 1.445 57.868 56.400 0.037 0.000 0.801 332 E CB 0.088 29.791 29.700 0.004 0.000 0.746 332 E HN 0.399 nan 8.360 nan 0.000 0.450 333 K N 0.298 120.729 120.400 0.053 0.000 2.044 333 K HA -0.171 4.147 4.320 -0.003 0.000 0.210 333 K C 2.351 178.998 176.600 0.079 0.000 1.049 333 K CA 1.577 57.899 56.287 0.059 0.000 0.927 333 K CB -0.281 32.256 32.500 0.062 0.000 0.713 333 K HN 0.222 nan 8.250 nan 0.000 0.443 334 L N 1.186 122.474 121.223 0.108 0.000 2.079 334 L HA -0.226 4.112 4.340 -0.003 0.000 0.210 334 L C 2.283 179.217 176.870 0.106 0.000 1.081 334 L CA 1.391 56.303 54.840 0.120 0.000 0.752 334 L CB -0.460 41.697 42.059 0.165 0.000 0.896 334 L HN 0.272 nan 8.230 nan 0.000 0.433 335 E N -0.295 119.968 120.200 0.105 0.000 2.047 335 E HA -0.235 4.114 4.350 -0.003 0.000 0.191 335 E C 2.230 178.867 176.600 0.063 0.000 0.987 335 E CA 1.085 57.539 56.400 0.090 0.000 0.799 335 E CB -0.121 29.629 29.700 0.083 0.000 0.752 335 E HN 0.582 nan 8.360 nan 0.000 0.449 336 Q N 0.721 120.553 119.800 0.053 0.000 2.050 336 Q HA -0.139 4.199 4.340 -0.003 0.000 0.202 336 Q C 2.454 178.480 176.000 0.044 0.000 0.980 336 Q CA 1.090 56.917 55.803 0.040 0.000 0.840 336 Q CB -0.224 28.535 28.738 0.034 0.000 0.898 336 Q HN 0.289 nan 8.270 nan 0.000 0.424 337 L N 0.629 121.884 121.223 0.053 0.000 2.042 337 L HA -0.239 4.099 4.340 -0.003 0.000 0.210 337 L C 2.470 179.373 176.870 0.054 0.000 1.076 337 L CA 1.409 56.281 54.840 0.053 0.000 0.749 337 L CB -0.433 41.664 42.059 0.063 0.000 0.893 337 L HN 0.322 nan 8.230 nan 0.000 0.432 338 E N -0.051 120.185 120.200 0.060 0.000 2.072 338 E HA -0.189 4.159 4.350 -0.003 0.000 0.191 338 E C 2.259 178.888 176.600 0.049 0.000 0.985 338 E CA 0.970 57.405 56.400 0.059 0.000 0.801 338 E CB 0.008 29.748 29.700 0.065 0.000 0.750 338 E HN 0.457 nan 8.360 nan 0.000 0.452 339 A N 1.006 123.852 122.820 0.043 0.000 1.972 339 A HA -0.116 4.202 4.320 -0.003 0.000 0.219 339 A C 2.303 179.904 177.584 0.029 0.000 1.169 339 A CA 1.654 53.710 52.037 0.032 0.000 0.635 339 A CB -0.566 18.450 19.000 0.025 0.000 0.810 339 A HN 0.370 nan 8.150 nan 0.000 0.446 340 A N -0.182 122.657 122.820 0.031 0.000 1.898 340 A HA -0.120 4.198 4.320 -0.003 0.000 0.216 340 A C 2.211 179.812 177.584 0.029 0.000 1.181 340 A CA 1.654 53.708 52.037 0.028 0.000 0.620 340 A CB -0.479 18.538 19.000 0.029 0.000 0.819 340 A HN 0.572 nan 8.150 nan 0.000 0.442 341 R N -1.227 119.295 120.500 0.036 0.000 2.083 341 R HA 0.029 4.367 4.340 -0.003 0.000 0.237 341 R C 0.062 176.382 176.300 0.033 0.000 1.137 341 R CA 1.505 57.628 56.100 0.038 0.000 0.951 341 R CB -0.157 30.172 30.300 0.048 0.000 0.851 341 R HN 0.477 nan 8.270 nan 0.000 0.434 342 L N 0.000 121.243 121.223 0.034 0.000 2.949 342 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 342 L CA 0.000 54.858 54.840 0.030 0.000 0.813 342 L CB 0.000 42.079 42.059 0.033 0.000 0.961 342 L HN 0.000 nan 8.230 nan 0.000 0.502