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 3fky_1_K DATA FIRST_RESID 21 DATA SEQUENCE RGRIIAEYVW IDGTGNLRSK GRTLKKRITS IDQLPEWNFD GSSTNQAPGH DATA SEQUENCE XXDIYLKPVA YYPDPFRRGD NIVVLAACYN NDGTPNKFNH RHEAAKLFAA DATA SEQUENCE HKDEEIWFGL EQEYTLFDMY DDVYGWPKGG YPAPQGPYYC GVGAGKVYAR DATA SEQUENCE DMIEAHYRAC LYAGLEISGI NAEVMPSQWE FQVGPCTGID MGDQLWMARY DATA SEQUENCE FLHRVAEEFG IKISFHPKPL KGDWNGAGCH ANVSTKEMRQ PGGTKYIEQA DATA SEQUENCE IEKLSKRHAE HIKLYGSDND MRXXXXXXXX SMTAFSSGVA NRGSSIRIPR DATA SEQUENCE SVAKEGYGYF EDRRPASNID PYLVTGIMCE TVCGAIDNAD MTKEFE 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 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.306 176.300 0.010 0.000 0.893 21 R CA 0.000 56.107 56.100 0.012 0.000 0.921 21 R CB 0.000 30.305 30.300 0.009 0.000 0.687 22 G N 0.271 109.078 108.800 0.012 0.000 2.268 22 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.240 22 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.240 22 G C 0.279 175.185 174.900 0.009 0.000 1.010 22 G CA 0.323 45.429 45.100 0.009 0.000 0.618 22 G HN 0.371 nan 8.290 nan 0.000 0.516 23 R N -0.383 120.124 120.500 0.011 0.000 2.553 23 R HA 0.760 5.100 4.340 -0.001 0.000 0.263 23 R C -0.243 176.069 176.300 0.020 0.000 1.066 23 R CA -0.694 55.412 56.100 0.010 0.000 1.135 23 R CB 0.738 31.041 30.300 0.005 0.000 1.148 23 R HN 0.143 nan 8.270 nan 0.000 0.558 24 I N 1.565 122.147 120.570 0.020 0.000 2.608 24 I HA 0.384 4.554 4.170 -0.001 0.000 0.295 24 I C -0.418 175.727 176.117 0.046 0.000 1.049 24 I CA -0.987 60.335 61.300 0.038 0.000 1.063 24 I CB 1.974 39.992 38.000 0.031 0.000 1.248 24 I HN 0.477 nan 8.210 nan 0.000 0.424 25 I N 4.543 125.159 120.570 0.075 0.000 2.354 25 I HA 0.598 4.768 4.170 -0.001 0.000 0.292 25 I C 0.100 176.299 176.117 0.137 0.000 0.989 25 I CA -0.704 60.653 61.300 0.096 0.000 1.188 25 I CB 1.782 39.847 38.000 0.108 0.000 1.342 25 I HN 0.598 nan 8.210 nan 0.000 0.457 26 A N 4.864 127.777 122.820 0.156 0.000 2.273 26 A HA 0.556 4.875 4.320 -0.001 0.000 0.315 26 A C -0.520 177.271 177.584 0.346 0.000 1.256 26 A CA -0.487 51.687 52.037 0.228 0.000 0.851 26 A CB 0.902 20.042 19.000 0.234 0.000 1.172 26 A HN 0.692 nan 8.150 nan 0.000 0.508 27 E N 1.842 122.234 120.200 0.321 0.000 2.167 27 E HA 0.435 4.784 4.350 -0.001 0.000 0.284 27 E C -1.579 175.241 176.600 0.367 0.000 1.016 27 E CA -0.040 56.570 56.400 0.351 0.000 0.817 27 E CB 0.216 30.076 29.700 0.267 0.000 1.080 27 E HN 0.486 nan 8.360 nan 0.000 0.397 28 Y N 3.072 123.556 120.300 0.306 0.000 2.336 28 Y HA 0.337 4.886 4.550 -0.002 0.000 0.335 28 Y C -0.166 175.856 175.900 0.204 0.000 1.046 28 Y CA -0.631 57.667 58.100 0.330 0.000 1.198 28 Y CB 1.093 39.891 38.460 0.563 0.000 1.182 28 Y HN 0.237 nan 8.280 nan 0.000 0.502 29 V N 4.953 124.946 119.914 0.132 0.000 2.495 29 V HA 0.470 4.589 4.120 -0.001 0.000 0.298 29 V C -0.738 175.390 176.094 0.058 0.000 1.031 29 V CA -0.980 61.223 62.300 -0.162 0.000 0.871 29 V CB 0.856 32.370 31.823 -0.514 0.000 0.988 29 V HN 0.844 nan 8.190 nan 0.000 0.432 30 W N 4.330 125.478 121.300 -0.253 0.000 3.039 30 W HA 0.874 5.534 4.660 -0.001 0.000 0.354 30 W C -1.620 174.676 176.519 -0.371 0.000 1.206 30 W CA -1.235 55.947 57.345 -0.273 0.000 1.134 30 W CB 0.990 30.310 29.460 -0.234 0.000 1.493 30 W HN 0.356 nan 8.180 nan 0.000 0.591 31 I N 3.094 123.543 120.570 -0.201 0.000 2.392 31 I HA 0.230 4.399 4.170 -0.001 0.000 0.295 31 I C -0.078 175.914 176.117 -0.208 0.000 0.985 31 I CA -0.742 60.295 61.300 -0.438 0.000 1.221 31 I CB 1.028 38.618 38.000 -0.683 0.000 1.366 31 I HN 0.514 nan 8.210 nan 0.000 0.467 32 D N 4.147 124.347 120.400 -0.334 0.000 2.564 32 D HA 0.207 4.847 4.640 -0.001 0.000 0.273 32 D C 0.949 176.867 176.300 -0.637 0.000 1.192 32 D CA -0.687 53.127 54.000 -0.309 0.000 1.080 32 D CB 0.870 41.484 40.800 -0.310 0.000 1.160 32 D HN 0.564 nan 8.370 nan 0.000 0.607 33 G N -1.681 106.625 108.800 -0.825 0.000 3.088 33 G HA2 0.177 4.136 3.960 -0.001 0.000 0.212 33 G HA3 0.177 4.136 3.960 -0.001 0.000 0.212 33 G C 0.744 175.140 174.900 -0.839 0.000 1.173 33 G CA 0.865 44.955 45.100 -1.683 0.000 0.779 33 G HN 0.756 nan 8.290 nan 0.000 0.540 34 T N -3.526 110.743 114.554 -0.475 0.000 2.780 34 T HA 0.528 4.877 4.350 -0.001 0.000 0.263 34 T C 1.288 175.873 174.700 -0.192 0.000 0.993 34 T CA 0.211 62.167 62.100 -0.241 0.000 1.010 34 T CB 1.524 70.294 68.868 -0.163 0.000 1.642 34 T HN 0.057 nan 8.240 nan 0.000 0.587 35 G N 0.555 109.307 108.800 -0.080 0.000 3.591 35 G HA2 0.380 4.339 3.960 -0.001 0.000 0.282 35 G HA3 0.380 4.339 3.960 -0.001 0.000 0.282 35 G C -0.298 174.609 174.900 0.011 0.000 1.238 35 G CA -0.589 44.511 45.100 -0.000 0.000 0.993 35 G HN 0.662 nan 8.290 nan 0.000 0.542 36 N N -0.658 117.974 118.700 -0.114 0.000 2.453 36 N HA 0.611 5.351 4.740 -0.001 0.000 0.290 36 N C -0.652 174.694 175.510 -0.273 0.000 1.250 36 N CA -0.833 52.120 53.050 -0.162 0.000 0.815 36 N CB 1.662 40.009 38.487 -0.233 0.000 1.381 36 N HN -0.207 nan 8.380 nan 0.000 0.510 37 L N 1.002 122.055 121.223 -0.284 0.000 2.421 37 L HA 0.520 4.859 4.340 -0.001 0.000 0.263 37 L C 0.425 176.957 176.870 -0.564 0.000 1.122 37 L CA -0.087 54.522 54.840 -0.385 0.000 0.804 37 L CB 0.260 42.235 42.059 -0.139 0.000 1.150 37 L HN 0.498 nan 8.230 nan 0.000 0.457 38 R N 0.865 120.790 120.500 -0.958 0.000 2.837 38 R HA 0.731 5.071 4.340 -0.001 0.000 0.271 38 R C -0.797 174.686 176.300 -1.362 0.000 0.993 38 R CA -0.632 54.754 56.100 -1.191 0.000 0.931 38 R CB 2.242 31.577 30.300 -1.608 0.000 1.206 38 R HN 0.794 nan 8.270 nan 0.000 0.474 39 S N 0.088 115.257 115.700 -0.886 0.000 2.570 39 S HA 0.674 5.143 4.470 -0.001 0.000 0.270 39 S C -1.242 173.287 174.600 -0.120 0.000 1.149 39 S CA -0.986 56.930 58.200 -0.473 0.000 0.837 39 S CB 2.640 65.709 63.200 -0.219 0.000 1.124 39 S HN 0.633 nan 8.310 nan 0.000 0.465 40 K N 0.344 120.834 120.400 0.150 0.000 2.533 40 K HA 0.802 5.121 4.320 -0.001 0.000 0.272 40 K C -0.353 176.487 176.600 0.401 0.000 0.985 40 K CA -1.164 55.241 56.287 0.197 0.000 0.876 40 K CB 1.574 34.129 32.500 0.091 0.000 1.452 40 K HN 0.859 nan 8.250 nan 0.000 0.439 41 G N 0.880 109.907 108.800 0.378 0.000 2.453 41 G HA2 0.679 4.638 3.960 -0.001 0.000 0.323 41 G HA3 0.679 4.638 3.960 -0.001 0.000 0.323 41 G C -1.159 173.930 174.900 0.314 0.000 1.198 41 G CA -1.059 44.261 45.100 0.367 0.000 0.959 41 G HN 0.726 nan 8.290 nan 0.000 0.482 42 R N -0.276 120.291 120.500 0.112 0.000 2.725 42 R HA 0.646 4.985 4.340 -0.001 0.000 0.277 42 R C -0.910 175.350 176.300 -0.066 0.000 0.987 42 R CA -0.752 55.278 56.100 -0.117 0.000 0.901 42 R CB 1.252 31.157 30.300 -0.658 0.000 1.207 42 R HN 0.362 nan 8.270 nan 0.000 0.463 43 T N 3.154 117.669 114.554 -0.065 0.000 2.907 43 T HA 0.345 4.694 4.350 -0.001 0.000 0.298 43 T C 0.131 174.785 174.700 -0.076 0.000 1.017 43 T CA -0.325 61.752 62.100 -0.039 0.000 1.118 43 T CB 0.514 69.367 68.868 -0.024 0.000 0.948 43 T HN 0.283 nan 8.240 nan 0.000 0.531 44 L N 2.514 123.711 121.223 -0.045 0.000 2.341 44 L HA 0.464 4.803 4.340 -0.001 0.000 0.267 44 L C 1.200 178.050 176.870 -0.034 0.000 1.009 44 L CA -1.186 53.621 54.840 -0.054 0.000 0.819 44 L CB 1.833 43.866 42.059 -0.043 0.000 1.323 44 L HN 0.477 nan 8.230 nan 0.000 0.425 45 K N 1.056 121.433 120.400 -0.039 0.000 2.148 45 K HA -0.032 4.287 4.320 -0.001 0.000 0.204 45 K C 0.342 176.932 176.600 -0.017 0.000 1.050 45 K CA 1.089 57.359 56.287 -0.027 0.000 0.942 45 K CB 0.104 32.586 32.500 -0.030 0.000 0.724 45 K HN 0.508 nan 8.250 nan 0.000 0.446 46 K N 0.510 120.898 120.400 -0.019 0.000 2.508 46 K HA 0.192 4.512 4.320 -0.001 0.000 0.260 46 K C -0.766 175.827 176.600 -0.011 0.000 0.949 46 K CA -0.791 55.489 56.287 -0.013 0.000 0.834 46 K CB 2.193 34.684 32.500 -0.016 0.000 1.365 46 K HN -0.209 nan 8.250 nan 0.000 0.437 47 R N 3.046 123.547 120.500 0.001 0.000 2.583 47 R HA -0.001 4.338 4.340 -0.001 0.000 0.274 47 R C -0.261 176.034 176.300 -0.009 0.000 0.998 47 R CA 0.007 56.112 56.100 0.009 0.000 1.081 47 R CB 0.231 30.543 30.300 0.021 0.000 0.940 47 R HN 0.459 nan 8.270 nan 0.000 0.413 48 I N 4.410 124.969 120.570 -0.018 0.000 2.396 48 I HA 0.075 4.244 4.170 -0.001 0.000 0.292 48 I C 1.326 177.441 176.117 -0.003 0.000 0.999 48 I CA 0.091 61.341 61.300 -0.083 0.000 1.310 48 I CB 1.482 39.329 38.000 -0.254 0.000 1.404 48 I HN 0.815 nan 8.210 nan 0.000 0.496 49 T N -0.046 114.503 114.554 -0.008 0.000 3.016 49 T HA 0.205 4.554 4.350 -0.001 0.000 0.271 49 T C 0.379 175.141 174.700 0.103 0.000 0.968 49 T CA -0.182 61.962 62.100 0.072 0.000 0.891 49 T CB 0.174 69.064 68.868 0.038 0.000 1.149 49 T HN 0.609 nan 8.240 nan 0.000 0.524 50 S N 0.242 115.958 115.700 0.028 0.000 2.543 50 S HA 0.461 4.931 4.470 -0.001 0.000 0.274 50 S C 0.639 175.204 174.600 -0.059 0.000 1.149 50 S CA -0.955 57.288 58.200 0.071 0.000 0.866 50 S CB 0.552 63.778 63.200 0.045 0.000 1.111 50 S HN 0.149 nan 8.310 nan 0.000 0.457 51 I N 0.996 121.601 120.570 0.059 0.000 2.300 51 I HA -0.198 3.972 4.170 -0.001 0.000 0.252 51 I C 1.635 177.713 176.117 -0.065 0.000 1.119 51 I CA 1.412 62.698 61.300 -0.024 0.000 1.384 51 I CB -0.704 37.348 38.000 0.087 0.000 1.062 51 I HN 0.644 nan 8.210 nan 0.000 0.426 52 D N 1.141 121.521 120.400 -0.032 0.000 2.182 52 D HA -0.189 4.451 4.640 -0.001 0.000 0.201 52 D C 2.189 178.461 176.300 -0.048 0.000 0.986 52 D CA 1.250 55.233 54.000 -0.028 0.000 0.847 52 D CB -0.214 40.578 40.800 -0.014 0.000 0.942 52 D HN 0.576 nan 8.370 nan 0.000 0.467 53 Q N -0.174 119.578 119.800 -0.080 0.000 2.378 53 Q HA 0.073 4.412 4.340 -0.001 0.000 0.205 53 Q C 0.503 176.451 176.000 -0.087 0.000 0.954 53 Q CA 0.173 55.926 55.803 -0.084 0.000 0.901 53 Q CB 0.277 28.954 28.738 -0.101 0.000 0.981 53 Q HN 0.267 nan 8.270 nan 0.000 0.483 54 L N 3.625 124.785 121.223 -0.105 0.000 2.313 54 L HA 0.230 4.570 4.340 -0.001 0.000 0.282 54 L C -1.932 174.956 176.870 0.030 0.000 1.092 54 L CA -1.898 52.910 54.840 -0.054 0.000 0.831 54 L CB 0.175 42.165 42.059 -0.115 0.000 1.159 54 L HN -0.034 nan 8.230 nan 0.000 0.442 55 P HA 0.102 nan 4.420 nan 0.000 0.274 55 P C -0.335 177.056 177.300 0.152 0.000 1.231 55 P CA -0.415 62.713 63.100 0.047 0.000 0.790 55 P CB 0.895 32.561 31.700 -0.056 0.000 0.951 56 E N 0.190 120.468 120.200 0.129 0.000 2.428 56 E HA 0.114 4.464 4.350 -0.001 0.000 0.257 56 E C -0.713 176.045 176.600 0.263 0.000 1.197 56 E CA 0.400 56.927 56.400 0.212 0.000 0.974 56 E CB 0.330 30.128 29.700 0.164 0.000 0.976 56 E HN 0.430 nan 8.360 nan 0.000 0.463 57 W N 0.497 121.823 121.300 0.044 0.000 2.803 57 W HA 0.260 4.920 4.660 -0.001 0.000 0.424 57 W C -1.517 174.920 176.519 -0.137 0.000 1.092 57 W CA -0.394 56.884 57.345 -0.112 0.000 1.184 57 W CB 0.437 29.682 29.460 -0.359 0.000 1.470 57 W HN 0.696 nan 8.180 nan 0.000 0.598 58 N N 0.645 119.136 118.700 -0.349 0.000 3.116 58 N HA 0.602 5.341 4.740 -0.001 0.000 0.244 58 N C -1.517 173.589 175.510 -0.673 0.000 1.485 58 N CA -0.364 52.329 53.050 -0.595 0.000 0.884 58 N CB 2.561 40.575 38.487 -0.788 0.000 1.415 58 N HN 0.481 nan 8.380 nan 0.000 0.524 59 F N -2.173 117.344 119.950 -0.723 0.000 2.831 59 F HA 0.466 4.992 4.527 -0.001 0.000 0.318 59 F C -1.413 174.161 175.800 -0.377 0.000 1.174 59 F CA -1.077 56.580 58.000 -0.570 0.000 0.918 59 F CB 0.770 39.385 39.000 -0.641 0.000 1.364 59 F HN 0.291 nan 8.300 nan 0.000 0.475 60 D N 0.998 121.370 120.400 -0.047 0.000 2.422 60 D HA 0.258 4.897 4.640 -0.001 0.000 0.227 60 D C 1.275 177.582 176.300 0.011 0.000 1.190 60 D CA 0.291 54.232 54.000 -0.099 0.000 0.905 60 D CB 1.104 41.894 40.800 -0.017 0.000 1.034 60 D HN 0.872 nan 8.370 nan 0.000 0.507 61 G N 2.338 110.976 108.800 -0.270 0.000 2.501 61 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.220 61 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.220 61 G C 1.440 176.362 174.900 0.037 0.000 1.114 61 G CA 1.015 46.067 45.100 -0.079 0.000 0.757 61 G HN 0.538 nan 8.290 nan 0.000 0.559 62 S N -0.053 115.639 115.700 -0.013 0.000 2.461 62 S HA 0.035 4.505 4.470 -0.001 0.000 0.228 62 S C 2.122 176.735 174.600 0.021 0.000 1.005 62 S CA 1.249 59.446 58.200 -0.006 0.000 0.942 62 S CB -0.068 63.115 63.200 -0.029 0.000 0.776 62 S HN 0.142 nan 8.310 nan 0.000 0.514 63 S N 1.390 117.120 115.700 0.050 0.000 2.593 63 S HA 0.097 4.566 4.470 -0.001 0.000 0.217 63 S C 1.367 175.992 174.600 0.041 0.000 0.966 63 S CA 0.761 58.986 58.200 0.042 0.000 0.914 63 S CB 0.132 63.361 63.200 0.048 0.000 0.776 63 S HN 0.908 nan 8.310 nan 0.000 0.523 64 T N -1.469 113.132 114.554 0.078 0.000 3.170 64 T HA 0.272 4.621 4.350 -0.001 0.000 0.288 64 T C 0.229 174.912 174.700 -0.028 0.000 0.992 64 T CA -0.371 61.749 62.100 0.033 0.000 0.909 64 T CB -0.236 68.710 68.868 0.129 0.000 1.133 64 T HN 0.117 nan 8.240 nan 0.000 0.530 65 N N 1.664 120.360 118.700 -0.006 0.000 2.756 65 N HA -0.172 4.567 4.740 -0.001 0.000 0.248 65 N C 0.267 175.791 175.510 0.023 0.000 1.062 65 N CA 1.007 54.045 53.050 -0.020 0.000 0.696 65 N CB -1.383 37.052 38.487 -0.087 0.000 0.946 65 N HN 0.836 nan 8.380 nan 0.000 0.548 66 Q N -1.870 117.992 119.800 0.103 0.000 2.143 66 Q HA 0.474 4.813 4.340 -0.001 0.000 0.242 66 Q C 0.074 176.139 176.000 0.108 0.000 0.790 66 Q CA 0.560 56.493 55.803 0.217 0.000 0.954 66 Q CB 1.151 30.024 28.738 0.224 0.000 1.155 66 Q HN 0.442 nan 8.270 nan 0.000 0.474 67 A N 0.824 123.659 122.820 0.024 0.000 2.593 67 A HA 0.618 4.938 4.320 -0.001 0.000 0.290 67 A C -2.486 175.041 177.584 -0.094 0.000 1.126 67 A CA -1.063 50.936 52.037 -0.065 0.000 0.695 67 A CB 0.912 19.836 19.000 -0.127 0.000 1.290 67 A HN -0.129 nan 8.150 nan 0.000 0.414 68 P HA 0.264 nan 4.420 nan 0.000 0.252 68 P C 0.671 177.844 177.300 -0.212 0.000 1.211 68 P CA 1.140 64.093 63.100 -0.246 0.000 0.824 68 P CB 0.812 32.225 31.700 -0.478 0.000 1.077 69 G N 0.067 108.738 108.800 -0.214 0.000 2.151 69 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.156 69 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.156 69 G C -0.167 174.783 174.900 0.083 0.000 1.017 69 G CA -0.098 44.983 45.100 -0.032 0.000 0.686 69 G HN 0.679 nan 8.290 nan 0.000 0.503 74 I N 2.171 122.267 120.570 -0.791 0.000 2.607 74 I HA 0.487 4.656 4.170 -0.001 0.000 0.305 74 I C -0.427 175.159 176.117 -0.886 0.000 0.995 74 I CA -0.640 60.209 61.300 -0.751 0.000 1.148 74 I CB 1.154 38.661 38.000 -0.823 0.000 1.323 74 I HN 0.168 nan 8.210 nan 0.000 0.461 75 Y N 4.261 124.359 120.300 -0.337 0.000 2.457 75 Y HA 0.638 5.187 4.550 -0.001 0.000 0.333 75 Y C -0.475 175.403 175.900 -0.037 0.000 1.119 75 Y CA -0.674 57.328 58.100 -0.164 0.000 1.143 75 Y CB 1.187 39.610 38.460 -0.062 0.000 1.230 75 Y HN 0.208 nan 8.280 nan 0.000 0.469 76 L N 3.314 124.636 121.223 0.165 0.000 2.298 76 L HA 0.472 4.812 4.340 -0.001 0.000 0.284 76 L C -0.646 176.402 176.870 0.296 0.000 1.013 76 L CA -0.619 54.349 54.840 0.213 0.000 0.824 76 L CB 1.179 43.353 42.059 0.191 0.000 1.221 76 L HN 0.465 nan 8.230 nan 0.000 0.418 77 K N 4.781 125.349 120.400 0.279 0.000 2.292 77 K HA 0.369 4.689 4.320 -0.001 0.000 0.270 77 K C -2.418 174.293 176.600 0.186 0.000 1.062 77 K CA -1.774 54.632 56.287 0.198 0.000 0.916 77 K CB 1.198 33.746 32.500 0.081 0.000 1.166 77 K HN 0.158 nan 8.250 nan 0.000 0.458 78 P HA -0.124 nan 4.420 nan 0.000 0.261 78 P C -0.053 177.296 177.300 0.080 0.000 1.173 78 P CA 0.172 63.311 63.100 0.064 0.000 0.760 78 P CB 0.846 32.556 31.700 0.017 0.000 0.783 79 V N 2.156 122.123 119.914 0.088 0.000 3.251 79 V HA 0.434 4.554 4.120 -0.001 0.000 0.239 79 V C 0.483 176.635 176.094 0.097 0.000 1.332 79 V CA 1.235 63.602 62.300 0.112 0.000 1.224 79 V CB 0.493 32.405 31.823 0.148 0.000 1.004 79 V HN 0.667 nan 8.190 nan 0.000 0.464 80 A N -0.070 122.803 122.820 0.087 0.000 2.587 80 A HA 0.828 5.147 4.320 -0.001 0.000 0.293 80 A C -1.772 175.795 177.584 -0.029 0.000 1.087 80 A CA -0.416 51.614 52.037 -0.012 0.000 0.692 80 A CB 1.720 20.727 19.000 0.012 0.000 1.291 80 A HN 0.585 nan 8.150 nan 0.000 0.407 81 Y N -1.350 118.657 120.300 -0.489 0.000 2.571 81 Y HA 0.854 5.403 4.550 -0.002 0.000 0.341 81 Y C -1.674 173.842 175.900 -0.640 0.000 1.076 81 Y CA -1.573 56.306 58.100 -0.368 0.000 1.029 81 Y CB 0.831 39.192 38.460 -0.164 0.000 1.308 81 Y HN 0.692 nan 8.280 nan 0.000 0.461 82 Y N 0.433 120.763 120.300 0.049 0.000 2.644 82 Y HA 0.679 5.228 4.550 -0.002 0.000 0.338 82 Y C -2.738 173.255 175.900 0.156 0.000 1.119 82 Y CA -3.063 55.042 58.100 0.009 0.000 1.060 82 Y CB 1.896 40.426 38.460 0.117 0.000 1.294 82 Y HN 0.385 nan 8.280 nan 0.000 0.472 83 P HA -0.012 nan 4.420 nan 0.000 0.271 83 P C -0.740 176.813 177.300 0.422 0.000 1.216 83 P CA 0.052 63.313 63.100 0.268 0.000 0.771 83 P CB 0.571 32.274 31.700 0.005 0.000 0.864 84 D N 4.648 125.282 120.400 0.390 0.000 2.338 84 D HA 0.071 4.710 4.640 -0.001 0.000 0.255 84 D C -1.553 174.781 176.300 0.057 0.000 1.237 84 D CA -1.953 52.239 54.000 0.320 0.000 0.883 84 D CB 0.762 41.751 40.800 0.315 0.000 1.087 84 D HN 0.146 nan 8.370 nan 0.000 0.485 85 P HA -0.027 nan 4.420 nan 0.000 0.226 85 P C 0.779 177.525 177.300 -0.923 0.000 1.153 85 P CA 0.760 63.279 63.100 -0.967 0.000 0.777 85 P CB 0.093 30.982 31.700 -1.351 0.000 0.794 86 F N -0.484 119.333 119.950 -0.222 0.000 2.222 86 F HA 0.177 4.704 4.527 -0.000 0.000 0.285 86 F C 2.454 178.199 175.800 -0.091 0.000 1.068 86 F CA 0.652 58.566 58.000 -0.144 0.000 1.265 86 F CB -0.858 38.106 39.000 -0.060 0.000 1.087 86 F HN -0.338 nan 8.300 nan 0.000 0.511 87 R N 0.513 121.115 120.500 0.171 0.000 2.235 87 R HA 0.055 4.394 4.340 -0.001 0.000 0.213 87 R C 0.605 176.938 176.300 0.055 0.000 1.059 87 R CA 0.215 56.384 56.100 0.116 0.000 0.997 87 R CB -0.202 30.192 30.300 0.157 0.000 0.884 87 R HN 0.268 nan 8.270 nan 0.000 0.462 88 R N -1.489 119.013 120.500 0.003 0.000 3.596 88 R HA -0.293 4.046 4.340 -0.001 0.000 0.573 88 R C 0.890 177.265 176.300 0.125 0.000 0.241 88 R CA 1.040 57.153 56.100 0.023 0.000 1.773 88 R CB -1.511 28.729 30.300 -0.100 0.000 0.930 88 R HN 0.488 nan 8.270 nan 0.000 0.597 89 G N -0.086 108.797 108.800 0.140 0.000 2.564 89 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.273 89 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.273 89 G C -0.089 174.889 174.900 0.129 0.000 1.242 89 G CA 0.680 45.848 45.100 0.114 0.000 0.951 89 G HN 0.711 nan 8.290 nan 0.000 0.564 90 D N 1.887 122.345 120.400 0.098 0.000 2.325 90 D HA 0.117 4.757 4.640 -0.001 0.000 0.225 90 D C 0.908 177.277 176.300 0.115 0.000 1.096 90 D CA -0.038 54.019 54.000 0.095 0.000 0.844 90 D CB -0.268 40.572 40.800 0.066 0.000 0.925 90 D HN 0.295 nan 8.370 nan 0.000 0.513 91 N N 1.233 120.014 118.700 0.134 0.000 2.482 91 N HA 0.196 4.935 4.740 -0.001 0.000 0.260 91 N C 0.291 175.925 175.510 0.206 0.000 1.236 91 N CA 0.025 53.168 53.050 0.154 0.000 0.938 91 N CB 1.853 40.430 38.487 0.149 0.000 1.128 91 N HN 0.198 nan 8.380 nan 0.000 0.448 92 I N -1.495 119.207 120.570 0.220 0.000 2.865 92 I HA 0.446 4.615 4.170 -0.001 0.000 0.302 92 I C -1.440 174.853 176.117 0.293 0.000 1.140 92 I CA -0.794 60.671 61.300 0.275 0.000 1.021 92 I CB 2.125 40.288 38.000 0.271 0.000 1.233 92 I HN 0.026 nan 8.210 nan 0.000 0.427 93 V N 5.920 126.047 119.914 0.356 0.000 2.459 93 V HA 0.447 4.567 4.120 -0.001 0.000 0.295 93 V C -0.158 176.087 176.094 0.252 0.000 1.029 93 V CA -0.581 61.911 62.300 0.319 0.000 0.874 93 V CB 1.597 33.684 31.823 0.440 0.000 0.985 93 V HN 0.522 nan 8.190 nan 0.000 0.438 94 V N 5.949 125.903 119.914 0.067 0.000 2.378 94 V HA 0.354 4.474 4.120 -0.001 0.000 0.288 94 V C -0.267 175.787 176.094 -0.066 0.000 1.016 94 V CA -0.590 61.662 62.300 -0.079 0.000 0.840 94 V CB 1.570 33.061 31.823 -0.554 0.000 0.994 94 V HN 0.682 nan 8.190 nan 0.000 0.431 95 L N 5.827 127.089 121.223 0.066 0.000 2.369 95 L HA 0.701 5.040 4.340 -0.001 0.000 0.279 95 L C 0.396 177.317 176.870 0.085 0.000 1.108 95 L CA 0.345 55.239 54.840 0.090 0.000 0.852 95 L CB 0.455 42.630 42.059 0.193 0.000 1.169 95 L HN 0.745 nan 8.230 nan 0.000 0.452 96 A N 4.813 127.709 122.820 0.126 0.000 2.350 96 A HA 0.901 5.221 4.320 -0.001 0.000 0.324 96 A C -0.395 177.304 177.584 0.191 0.000 1.118 96 A CA -0.212 51.932 52.037 0.179 0.000 0.783 96 A CB 1.113 20.279 19.000 0.277 0.000 1.236 96 A HN 1.014 nan 8.150 nan 0.000 0.457 97 A N 0.601 123.539 122.820 0.197 0.000 2.304 97 A HA 0.552 4.872 4.320 -0.001 0.000 0.301 97 A C -0.180 177.502 177.584 0.163 0.000 1.132 97 A CA -0.319 51.810 52.037 0.152 0.000 0.819 97 A CB 0.207 19.326 19.000 0.198 0.000 1.094 97 A HN 0.966 nan 8.150 nan 0.000 0.492 98 C N 1.744 121.036 119.300 -0.013 0.000 2.265 98 C HA 0.565 5.024 4.460 -0.001 0.000 0.332 98 C C -0.640 174.219 174.990 -0.218 0.000 1.248 98 C CA -0.237 58.779 59.018 -0.004 0.000 1.727 98 C CB -1.859 25.914 27.740 0.054 0.000 2.348 98 C HN 0.681 nan 8.230 nan 0.000 0.519 99 Y N 2.723 123.030 120.300 0.013 0.000 2.364 99 Y HA 0.351 4.900 4.550 -0.001 0.000 0.340 99 Y C 0.787 176.690 175.900 0.004 0.000 0.975 99 Y CA -0.616 57.476 58.100 -0.013 0.000 1.089 99 Y CB 0.974 39.410 38.460 -0.041 0.000 1.192 99 Y HN 0.626 nan 8.280 nan 0.000 0.454 100 N N 2.269 121.019 118.700 0.084 0.000 2.288 100 N HA -0.058 4.681 4.740 -0.001 0.000 0.237 100 N C 0.794 176.346 175.510 0.071 0.000 1.311 100 N CA 0.043 53.127 53.050 0.056 0.000 0.909 100 N CB 0.472 38.962 38.487 0.005 0.000 1.167 100 N HN 0.747 nan 8.380 nan 0.000 0.476 101 N N 0.633 119.371 118.700 0.063 0.000 2.520 101 N HA -0.141 4.598 4.740 -0.001 0.000 0.185 101 N C -0.033 175.430 175.510 -0.079 0.000 1.068 101 N CA 0.769 53.799 53.050 -0.034 0.000 0.911 101 N CB -0.175 38.340 38.487 0.047 0.000 0.961 101 N HN 0.419 nan 8.380 nan 0.000 0.446 102 D N 0.668 121.047 120.400 -0.035 0.000 2.144 102 D HA -0.024 4.616 4.640 -0.001 0.000 0.200 102 D C 1.663 177.932 176.300 -0.052 0.000 0.978 102 D CA 1.848 55.826 54.000 -0.036 0.000 0.833 102 D CB -0.398 40.393 40.800 -0.015 0.000 0.961 102 D HN 0.536 nan 8.370 nan 0.000 0.470 103 G N -0.164 108.612 108.800 -0.040 0.000 2.218 103 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.216 103 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.216 103 G C 0.543 175.483 174.900 0.068 0.000 0.994 103 G CA 0.350 45.424 45.100 -0.044 0.000 0.637 103 G HN 0.498 nan 8.290 nan 0.000 0.505 104 T N 0.667 115.255 114.554 0.058 0.000 2.918 104 T HA 0.543 4.893 4.350 -0.001 0.000 0.302 104 T C -2.592 172.136 174.700 0.046 0.000 1.045 104 T CA -1.282 60.850 62.100 0.053 0.000 1.114 104 T CB 1.799 70.670 68.868 0.006 0.000 0.965 104 T HN 0.096 nan 8.240 nan 0.000 0.540 105 P HA 0.191 nan 4.420 nan 0.000 0.271 105 P C 0.157 177.327 177.300 -0.217 0.000 1.233 105 P CA -0.347 62.506 63.100 -0.412 0.000 0.764 105 P CB 0.181 31.671 31.700 -0.351 0.000 0.825 106 N N 3.107 121.676 118.700 -0.218 0.000 2.226 106 N HA -0.144 4.595 4.740 -0.001 0.000 0.232 106 N C 1.247 176.694 175.510 -0.106 0.000 1.255 106 N CA 0.613 53.605 53.050 -0.098 0.000 0.855 106 N CB 0.468 38.941 38.487 -0.023 0.000 1.095 106 N HN 0.213 nan 8.380 nan 0.000 0.444 107 K N 0.926 121.240 120.400 -0.144 0.000 2.097 107 K HA -0.233 4.086 4.320 -0.001 0.000 0.214 107 K C 0.811 177.151 176.600 -0.433 0.000 1.052 107 K CA 1.804 57.867 56.287 -0.372 0.000 0.932 107 K CB -0.325 31.728 32.500 -0.745 0.000 0.716 107 K HN 0.557 nan 8.250 nan 0.000 0.455 108 F N 0.122 119.999 119.950 -0.123 0.000 2.641 108 F HA 0.125 4.652 4.527 -0.001 0.000 0.302 108 F C 0.577 176.061 175.800 -0.527 0.000 1.098 108 F CA -0.653 57.148 58.000 -0.331 0.000 1.318 108 F CB 0.030 38.904 39.000 -0.209 0.000 1.035 108 F HN -0.089 nan 8.300 nan 0.000 0.551 109 N N 0.861 119.429 118.700 -0.221 0.000 2.437 109 N HA 0.019 4.758 4.740 -0.001 0.000 0.243 109 N C 0.208 175.673 175.510 -0.075 0.000 1.041 109 N CA 0.211 53.123 53.050 -0.231 0.000 0.940 109 N CB 0.100 38.405 38.487 -0.304 0.000 1.133 109 N HN 0.155 nan 8.380 nan 0.000 0.506 110 H N 2.167 121.238 119.070 0.001 0.000 2.755 110 H HA 0.166 4.722 4.556 -0.001 0.000 0.273 110 H C 1.468 176.757 175.328 -0.065 0.000 1.055 110 H CA -0.126 55.949 56.048 0.045 0.000 1.191 110 H CB 0.464 30.332 29.762 0.178 0.000 1.536 110 H HN 0.561 nan 8.280 nan 0.000 0.529 111 R N 0.312 120.646 120.500 -0.276 0.000 2.075 111 R HA -0.148 4.191 4.340 -0.001 0.000 0.232 111 R C 1.907 178.131 176.300 -0.126 0.000 1.126 111 R CA 1.337 57.052 56.100 -0.642 0.000 0.963 111 R CB -0.030 29.748 30.300 -0.869 0.000 0.858 111 R HN 0.265 nan 8.270 nan 0.000 0.435 112 H N 0.333 119.347 119.070 -0.093 0.000 2.293 112 H HA -0.128 4.427 4.556 -0.001 0.000 0.300 112 H C 1.895 177.250 175.328 0.046 0.000 1.082 112 H CA 2.233 58.297 56.048 0.027 0.000 1.308 112 H CB -0.071 29.726 29.762 0.057 0.000 1.375 112 H HN 0.256 nan 8.280 nan 0.000 0.495 113 E N 0.216 120.448 120.200 0.053 0.000 2.049 113 E HA -0.180 4.169 4.350 -0.001 0.000 0.198 113 E C 2.316 178.881 176.600 -0.059 0.000 1.007 113 E CA 1.583 57.979 56.400 -0.006 0.000 0.809 113 E CB -0.656 29.076 29.700 0.054 0.000 0.749 113 E HN 0.555 nan 8.360 nan 0.000 0.450 114 A N 0.778 123.593 122.820 -0.008 0.000 1.908 114 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 114 A C 2.469 179.996 177.584 -0.096 0.000 1.181 114 A CA 2.370 54.363 52.037 -0.074 0.000 0.627 114 A CB -1.206 17.894 19.000 0.166 0.000 0.818 114 A HN 0.406 nan 8.150 nan 0.000 0.445 115 A N -0.026 122.847 122.820 0.089 0.000 1.903 115 A HA -0.276 4.043 4.320 -0.001 0.000 0.219 115 A C 2.082 179.701 177.584 0.059 0.000 1.191 115 A CA 2.189 54.334 52.037 0.180 0.000 0.638 115 A CB -0.596 18.451 19.000 0.078 0.000 0.823 115 A HN 0.595 nan 8.150 nan 0.000 0.451 116 K N -0.700 119.645 120.400 -0.091 0.000 2.034 116 K HA -0.185 4.134 4.320 -0.001 0.000 0.214 116 K C 1.912 178.493 176.600 -0.031 0.000 1.051 116 K CA 1.801 58.039 56.287 -0.082 0.000 0.931 116 K CB -0.513 31.917 32.500 -0.116 0.000 0.715 116 K HN 0.464 nan 8.250 nan 0.000 0.446 117 L N -0.207 120.963 121.223 -0.089 0.000 2.042 117 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 117 L C 2.321 179.230 176.870 0.065 0.000 1.076 117 L CA 1.250 56.062 54.840 -0.048 0.000 0.749 117 L CB -0.353 41.588 42.059 -0.196 0.000 0.893 117 L HN 0.093 nan 8.230 nan 0.000 0.432 118 F N -0.399 119.667 119.950 0.192 0.000 2.186 118 F HA -0.166 4.360 4.527 -0.000 0.000 0.299 118 F C 2.511 178.403 175.800 0.154 0.000 1.090 118 F CA 0.936 59.060 58.000 0.206 0.000 1.307 118 F CB -1.177 37.946 39.000 0.205 0.000 1.019 118 F HN 0.022 nan 8.300 nan 0.000 0.489 119 A N 0.030 123.005 122.820 0.258 0.000 1.898 119 A HA 0.014 4.333 4.320 -0.001 0.000 0.216 119 A C 2.464 180.097 177.584 0.082 0.000 1.181 119 A CA 1.603 53.730 52.037 0.151 0.000 0.620 119 A CB -1.268 17.789 19.000 0.094 0.000 0.819 119 A HN 0.280 nan 8.150 nan 0.000 0.442 120 A N -0.830 122.006 122.820 0.025 0.000 1.865 120 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 120 A C 1.726 179.203 177.584 -0.179 0.000 1.191 120 A CA 1.467 53.426 52.037 -0.129 0.000 0.623 120 A CB -0.837 18.012 19.000 -0.252 0.000 0.826 120 A HN 0.665 nan 8.150 nan 0.000 0.444 121 H N -0.633 118.494 119.070 0.095 0.000 2.568 121 H HA 0.182 4.737 4.556 -0.001 0.000 0.302 121 H C 1.075 176.473 175.328 0.118 0.000 1.065 121 H CA 0.145 56.252 56.048 0.099 0.000 1.140 121 H CB 0.083 29.913 29.762 0.112 0.000 1.474 121 H HN 0.560 nan 8.280 nan 0.000 0.545 122 K N 0.595 121.101 120.400 0.177 0.000 2.097 122 K HA -0.205 4.114 4.320 -0.001 0.000 0.214 122 K C 1.265 177.937 176.600 0.119 0.000 1.052 122 K CA 1.948 58.325 56.287 0.149 0.000 0.932 122 K CB 0.165 32.727 32.500 0.102 0.000 0.716 122 K HN 0.253 nan 8.250 nan 0.000 0.455 123 D N 0.360 120.815 120.400 0.091 0.000 2.178 123 D HA -0.144 4.495 4.640 -0.001 0.000 0.201 123 D C 1.660 177.984 176.300 0.041 0.000 0.980 123 D CA 1.144 55.177 54.000 0.056 0.000 0.842 123 D CB -0.082 40.742 40.800 0.039 0.000 0.948 123 D HN 0.272 nan 8.370 nan 0.000 0.472 124 E N 0.398 120.643 120.200 0.074 0.000 2.274 124 E HA -0.049 4.300 4.350 -0.001 0.000 0.194 124 E C -0.268 176.312 176.600 -0.032 0.000 0.996 124 E CA 0.198 56.609 56.400 0.019 0.000 0.840 124 E CB 0.045 29.776 29.700 0.052 0.000 0.772 124 E HN 0.249 nan 8.360 nan 0.000 0.491 125 E N 0.350 120.569 120.200 0.032 0.000 2.240 125 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 125 E C -0.714 175.850 176.600 -0.060 0.000 1.385 125 E CA 0.136 56.552 56.400 0.025 0.000 0.686 125 E CB -1.834 27.832 29.700 -0.057 0.000 1.125 125 E HN 0.383 nan 8.360 nan 0.000 0.359 126 I N -0.632 119.952 120.570 0.023 0.000 2.648 126 I HA 0.141 4.310 4.170 -0.001 0.000 0.284 126 I C 0.640 176.734 176.117 -0.038 0.000 1.153 126 I CA 0.217 61.438 61.300 -0.133 0.000 1.426 126 I CB 0.205 38.106 38.000 -0.166 0.000 1.381 126 I HN 0.059 nan 8.210 nan 0.000 0.571 127 W N 5.544 126.543 121.300 -0.502 0.000 2.666 127 W HA 0.599 5.260 4.660 0.000 0.000 0.334 127 W C -0.793 175.336 176.519 -0.651 0.000 1.051 127 W CA -1.039 56.048 57.345 -0.429 0.000 1.224 127 W CB 1.081 30.418 29.460 -0.206 0.000 1.405 127 W HN 0.180 nan 8.180 nan 0.000 0.513 128 F N 0.915 120.933 119.950 0.114 0.000 2.561 128 F HA 0.778 5.304 4.527 -0.001 0.000 0.321 128 F C 0.715 176.481 175.800 -0.057 0.000 1.065 128 F CA -1.430 56.578 58.000 0.013 0.000 0.934 128 F CB 2.137 41.139 39.000 0.002 0.000 1.215 128 F HN 0.314 nan 8.300 nan 0.000 0.471 129 G N 2.736 111.604 108.800 0.113 0.000 2.737 129 G HA2 0.615 4.574 3.960 -0.001 0.000 0.290 129 G HA3 0.615 4.574 3.960 -0.001 0.000 0.290 129 G C -1.592 173.305 174.900 -0.005 0.000 1.482 129 G CA -0.592 44.508 45.100 -0.000 0.000 1.017 129 G HN 0.521 nan 8.290 nan 0.000 0.529 130 L N 1.498 122.699 121.223 -0.037 0.000 2.325 130 L HA 0.484 4.824 4.340 -0.001 0.000 0.279 130 L C -0.012 176.786 176.870 -0.120 0.000 1.054 130 L CA -0.712 54.078 54.840 -0.084 0.000 0.804 130 L CB 1.929 43.899 42.059 -0.148 0.000 1.200 130 L HN 0.514 nan 8.230 nan 0.000 0.436 131 E N 2.559 122.689 120.200 -0.117 0.000 2.070 131 E HA 0.177 4.526 4.350 -0.001 0.000 0.261 131 E C -0.832 175.620 176.600 -0.247 0.000 0.926 131 E CA -0.548 55.752 56.400 -0.167 0.000 0.760 131 E CB 1.437 31.065 29.700 -0.119 0.000 1.133 131 E HN 0.314 nan 8.360 nan 0.000 0.420 132 Q N 3.117 122.660 119.800 -0.430 0.000 2.323 132 Q HA 0.063 4.403 4.340 -0.001 0.000 0.257 132 Q C -0.809 175.060 176.000 -0.218 0.000 1.022 132 Q CA 0.291 55.830 55.803 -0.441 0.000 0.919 132 Q CB 0.468 28.647 28.738 -0.931 0.000 1.220 132 Q HN 0.335 nan 8.270 nan 0.000 0.427 133 E N 3.609 123.772 120.200 -0.061 0.000 2.231 133 E HA 0.417 4.767 4.350 -0.001 0.000 0.277 133 E C -1.033 175.636 176.600 0.115 0.000 0.999 133 E CA -0.693 55.700 56.400 -0.011 0.000 0.827 133 E CB 1.039 30.695 29.700 -0.073 0.000 1.101 133 E HN 0.653 nan 8.360 nan 0.000 0.393 134 Y N -1.872 118.372 120.300 -0.093 0.000 2.655 134 Y HA 0.681 5.230 4.550 -0.001 0.000 0.336 134 Y C -0.789 175.050 175.900 -0.103 0.000 1.154 134 Y CA -1.173 56.790 58.100 -0.228 0.000 1.055 134 Y CB 1.478 39.630 38.460 -0.513 0.000 1.295 134 Y HN 0.185 nan 8.280 nan 0.000 0.465 135 T N 2.637 117.184 114.554 -0.011 0.000 2.886 135 T HA 0.519 4.868 4.350 -0.001 0.000 0.292 135 T C -0.766 173.987 174.700 0.089 0.000 1.012 135 T CA -0.741 61.350 62.100 -0.015 0.000 0.982 135 T CB 1.326 70.211 68.868 0.028 0.000 1.018 135 T HN 0.617 nan 8.240 nan 0.000 0.451 136 L N 2.724 123.925 121.223 -0.038 0.000 2.375 136 L HA 0.662 5.001 4.340 -0.001 0.000 0.271 136 L C -0.855 175.904 176.870 -0.185 0.000 1.107 136 L CA -0.529 54.295 54.840 -0.025 0.000 0.806 136 L CB 0.509 42.541 42.059 -0.045 0.000 1.146 136 L HN 0.579 nan 8.230 nan 0.000 0.447 137 F N -0.532 119.381 119.950 -0.062 0.000 2.601 137 F HA 0.267 4.793 4.527 -0.001 0.000 0.309 137 F C 0.171 176.019 175.800 0.080 0.000 1.089 137 F CA -0.987 56.990 58.000 -0.039 0.000 0.940 137 F CB 1.676 40.618 39.000 -0.096 0.000 1.273 137 F HN 0.399 nan 8.300 nan 0.000 0.450 138 D N 1.410 121.963 120.400 0.254 0.000 2.383 138 D HA -0.007 4.632 4.640 -0.001 0.000 0.233 138 D C 1.203 177.576 176.300 0.121 0.000 1.233 138 D CA 0.358 54.488 54.000 0.218 0.000 0.881 138 D CB 0.541 41.460 40.800 0.198 0.000 1.212 138 D HN 0.364 nan 8.370 nan 0.000 0.467 139 M N 0.837 120.425 119.600 -0.020 0.000 2.539 139 M HA -0.142 4.338 4.480 -0.001 0.000 0.261 139 M C 0.561 176.654 176.300 -0.345 0.000 1.069 139 M CA 1.152 56.308 55.300 -0.239 0.000 1.081 139 M CB -0.507 31.833 32.600 -0.434 0.000 1.412 139 M HN 0.420 nan 8.290 nan 0.000 0.482 140 Y N -0.374 119.952 120.300 0.043 0.000 2.607 140 Y HA 0.149 4.699 4.550 -0.001 0.000 0.266 140 Y C 0.300 176.218 175.900 0.030 0.000 1.178 140 Y CA -0.944 57.169 58.100 0.020 0.000 1.226 140 Y CB -0.116 38.346 38.460 0.003 0.000 1.144 140 Y HN 0.254 nan 8.280 nan 0.000 0.528 141 D N 0.538 121.033 120.400 0.159 0.000 2.945 141 D HA -0.176 4.463 4.640 -0.001 0.000 0.225 141 D C -1.076 175.391 176.300 0.279 0.000 1.158 141 D CA 1.068 55.161 54.000 0.156 0.000 0.805 141 D CB -0.758 40.052 40.800 0.017 0.000 1.098 141 D HN 0.379 nan 8.370 nan 0.000 0.426 142 D N -0.385 120.155 120.400 0.233 0.000 2.198 142 D HA 0.341 4.980 4.640 -0.001 0.000 0.247 142 D C 0.728 176.862 176.300 -0.278 0.000 1.010 142 D CA -0.646 53.371 54.000 0.030 0.000 0.880 142 D CB 1.707 42.476 40.800 -0.050 0.000 1.209 142 D HN -0.209 nan 8.370 nan 0.000 0.451 143 V N 1.991 121.411 119.914 -0.823 0.000 2.644 143 V HA -0.198 3.921 4.120 -0.001 0.000 0.305 143 V C 0.233 175.791 176.094 -0.893 0.000 1.053 143 V CA 0.338 61.745 62.300 -1.488 0.000 1.186 143 V CB -0.559 29.942 31.823 -2.204 0.000 0.895 143 V HN 0.447 nan 8.190 nan 0.000 0.490 144 Y N 4.605 124.422 120.300 -0.806 0.000 2.677 144 Y HA 0.390 4.940 4.550 -0.001 0.000 0.335 144 Y C 1.303 176.979 175.900 -0.373 0.000 1.162 144 Y CA 1.217 59.079 58.100 -0.397 0.000 1.483 144 Y CB 0.199 38.521 38.460 -0.231 0.000 1.209 144 Y HN 0.968 nan 8.280 nan 0.000 0.528 145 G N 3.556 111.882 108.800 -0.790 0.000 2.176 145 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.253 145 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.253 145 G C -0.260 174.435 174.900 -0.341 0.000 0.979 145 G CA -0.122 44.621 45.100 -0.593 0.000 0.641 145 G HN 0.601 nan 8.290 nan 0.000 0.530 146 W N 1.653 122.582 121.300 -0.618 0.000 2.190 146 W HA 0.563 5.222 4.660 -0.001 0.000 0.330 146 W C -1.515 174.811 176.519 -0.321 0.000 1.299 146 W CA -2.119 54.930 57.345 -0.494 0.000 1.215 146 W CB -0.420 28.720 29.460 -0.533 0.000 1.147 146 W HN -0.025 nan 8.180 nan 0.000 0.563 147 P HA -0.156 nan 4.420 nan 0.000 0.264 147 P C -0.440 176.814 177.300 -0.077 0.000 1.156 147 P CA 0.673 63.731 63.100 -0.070 0.000 0.756 147 P CB 0.294 31.948 31.700 -0.077 0.000 0.764 148 K N 2.698 123.057 120.400 -0.069 0.000 2.363 148 K HA 0.290 4.610 4.320 -0.001 0.000 0.289 148 K C 1.372 177.925 176.600 -0.079 0.000 1.063 148 K CA 0.280 56.520 56.287 -0.078 0.000 0.967 148 K CB -0.445 32.014 32.500 -0.069 0.000 0.987 148 K HN 0.790 nan 8.250 nan 0.000 0.473 149 G N 2.401 111.141 108.800 -0.100 0.000 2.245 149 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.264 149 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.264 149 G C 0.505 175.329 174.900 -0.126 0.000 0.985 149 G CA 0.226 45.269 45.100 -0.096 0.000 0.625 149 G HN 0.858 nan 8.290 nan 0.000 0.536 150 G N -1.386 107.325 108.800 -0.149 0.000 3.135 150 G HA2 0.705 4.664 3.960 -0.001 0.000 0.159 150 G HA3 0.705 4.664 3.960 -0.001 0.000 0.159 150 G C -0.961 173.704 174.900 -0.393 0.000 1.244 150 G CA -0.785 44.224 45.100 -0.153 0.000 0.965 150 G HN 0.459 nan 8.290 nan 0.000 0.599 151 Y N 0.228 120.495 120.300 -0.055 0.000 2.534 151 Y HA 0.483 5.032 4.550 -0.001 0.000 0.345 151 Y C -1.911 173.798 175.900 -0.318 0.000 1.031 151 Y CA -1.535 56.427 58.100 -0.231 0.000 1.022 151 Y CB 2.259 40.699 38.460 -0.033 0.000 1.292 151 Y HN 0.357 nan 8.280 nan 0.000 0.459 152 P HA 0.234 nan 4.420 nan 0.000 0.275 152 P C -0.388 176.932 177.300 0.033 0.000 1.270 152 P CA -0.319 62.612 63.100 -0.282 0.000 0.791 152 P CB 0.514 31.837 31.700 -0.628 0.000 1.089 153 A N 0.560 123.476 122.820 0.161 0.000 2.455 153 A HA 0.312 4.631 4.320 -0.001 0.000 0.244 153 A C -1.969 175.776 177.584 0.269 0.000 1.099 153 A CA -0.614 51.526 52.037 0.172 0.000 0.786 153 A CB -1.940 17.129 19.000 0.115 0.000 1.051 153 A HN 0.435 nan 8.150 nan 0.000 0.508 154 P HA 0.199 nan 4.420 nan 0.000 0.274 154 P C -0.457 176.942 177.300 0.165 0.000 1.237 154 P CA -0.308 62.801 63.100 0.015 0.000 0.793 154 P CB 0.337 31.973 31.700 -0.108 0.000 0.977 155 Q N 0.030 119.895 119.800 0.108 0.000 2.479 155 Q HA 0.296 4.636 4.340 -0.001 0.000 0.267 155 Q C 1.098 177.148 176.000 0.083 0.000 1.071 155 Q CA 1.392 57.360 55.803 0.276 0.000 0.935 155 Q CB -0.101 28.735 28.738 0.162 0.000 1.295 155 Q HN 0.825 nan 8.270 nan 0.000 0.476 156 G N 1.024 109.863 108.800 0.066 0.000 3.898 156 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.196 156 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.196 156 G C -1.704 173.127 174.900 -0.115 0.000 1.322 156 G CA 0.062 45.134 45.100 -0.046 0.000 0.942 156 G HN 0.637 nan 8.290 nan 0.000 0.400 157 P HA 0.290 nan 4.420 nan 0.000 0.255 157 P C 0.533 177.596 177.300 -0.394 0.000 1.248 157 P CA 0.524 63.391 63.100 -0.389 0.000 0.807 157 P CB -0.024 31.359 31.700 -0.527 0.000 1.150 158 Y N -1.242 119.075 120.300 0.028 0.000 2.389 158 Y HA 0.091 4.640 4.550 -0.001 0.000 0.292 158 Y C 1.387 177.260 175.900 -0.046 0.000 1.117 158 Y CA -0.655 57.436 58.100 -0.015 0.000 1.195 158 Y CB -1.286 37.191 38.460 0.028 0.000 1.076 158 Y HN -0.168 nan 8.280 nan 0.000 0.548 159 Y N 1.152 121.478 120.300 0.043 0.000 2.745 159 Y HA 0.043 4.593 4.550 -0.000 0.000 0.335 159 Y C 0.794 176.664 175.900 -0.051 0.000 1.212 159 Y CA -0.599 57.485 58.100 -0.026 0.000 1.535 159 Y CB -0.104 38.351 38.460 -0.008 0.000 1.220 159 Y HN 0.372 nan 8.280 nan 0.000 0.531 160 C N 4.321 123.275 119.300 -0.577 0.000 4.356 160 C HA -0.199 4.260 4.460 -0.001 0.000 0.296 160 C C 1.311 176.175 174.990 -0.209 0.000 1.424 160 C CA 0.483 59.222 59.018 -0.464 0.000 2.000 160 C CB -2.408 24.961 27.740 -0.617 0.000 1.262 160 C HN 1.297 nan 8.230 nan 0.000 0.789 161 G N -0.470 108.233 108.800 -0.162 0.000 2.636 161 G HA2 0.468 4.427 3.960 -0.001 0.000 0.246 161 G HA3 0.468 4.427 3.960 -0.001 0.000 0.246 161 G C -0.469 174.394 174.900 -0.061 0.000 1.216 161 G CA 0.631 45.675 45.100 -0.092 0.000 0.854 161 G HN 1.630 nan 8.290 nan 0.000 0.572 162 V N 0.051 119.939 119.914 -0.044 0.000 2.852 162 V HA 0.849 4.969 4.120 -0.001 0.000 0.300 162 V C -0.108 175.970 176.094 -0.027 0.000 1.205 162 V CA 0.890 63.179 62.300 -0.019 0.000 0.940 162 V CB 1.351 33.171 31.823 -0.004 0.000 1.047 162 V HN 2.556 nan 8.190 nan 0.000 0.429 163 G N 3.816 112.605 108.800 -0.019 0.000 2.465 163 G HA2 0.505 4.465 3.960 -0.001 0.000 0.681 163 G HA3 0.505 4.465 3.960 -0.001 0.000 0.681 163 G C 0.468 175.344 174.900 -0.040 0.000 1.340 163 G CA 0.037 45.121 45.100 -0.027 0.000 0.884 163 G HN 2.127 nan 8.290 nan 0.000 0.650 164 A N 0.127 122.928 122.820 -0.032 0.000 1.903 164 A HA 0.149 4.468 4.320 -0.001 0.000 0.219 164 A C 2.681 180.209 177.584 -0.094 0.000 1.191 164 A CA 3.050 55.063 52.037 -0.039 0.000 0.638 164 A CB -0.795 18.197 19.000 -0.013 0.000 0.823 164 A HN 2.353 nan 8.150 nan 0.000 0.451 165 G N -1.618 107.133 108.800 -0.081 0.000 2.880 165 G HA2 0.034 3.994 3.960 -0.001 0.000 0.209 165 G HA3 0.034 3.994 3.960 -0.001 0.000 0.209 165 G C 1.320 176.124 174.900 -0.160 0.000 1.157 165 G CA 0.454 45.493 45.100 -0.102 0.000 0.779 165 G HN 0.447 nan 8.290 nan 0.000 0.539 166 K N -0.221 120.102 120.400 -0.129 0.000 2.400 166 K HA 0.257 4.576 4.320 -0.001 0.000 0.194 166 K C -0.189 176.392 176.600 -0.032 0.000 1.033 166 K CA 0.136 56.402 56.287 -0.035 0.000 1.021 166 K CB 0.993 33.447 32.500 -0.077 0.000 0.808 166 K HN 0.206 nan 8.250 nan 0.000 0.505 167 V N 0.589 120.342 119.914 -0.269 0.000 3.048 167 V HA 0.319 4.439 4.120 -0.001 0.000 0.303 167 V C -1.978 173.948 176.094 -0.279 0.000 1.214 167 V CA -0.979 61.202 62.300 -0.197 0.000 0.984 167 V CB 2.048 33.855 31.823 -0.027 0.000 1.054 167 V HN 0.042 nan 8.190 nan 0.000 0.430 168 Y N 2.915 123.389 120.300 0.290 0.000 2.350 168 Y HA 0.656 5.205 4.550 -0.001 0.000 0.338 168 Y C 0.609 176.792 175.900 0.471 0.000 0.961 168 Y CA -0.070 58.256 58.100 0.378 0.000 1.100 168 Y CB 2.019 40.689 38.460 0.349 0.000 1.179 168 Y HN 1.048 nan 8.280 nan 0.000 0.454 169 A N 2.172 125.255 122.820 0.440 0.000 2.930 169 A HA -0.279 4.040 4.320 -0.001 0.000 0.273 169 A C 1.922 179.451 177.584 -0.091 0.000 1.435 169 A CA 1.120 53.227 52.037 0.117 0.000 0.780 169 A CB -1.820 17.081 19.000 -0.166 0.000 1.034 169 A HN 0.950 nan 8.150 nan 0.000 0.562 170 R N 0.370 120.907 120.500 0.061 0.000 2.117 170 R HA -0.259 4.080 4.340 -0.001 0.000 0.243 170 R C 1.951 178.112 176.300 -0.231 0.000 1.143 170 R CA 2.334 58.366 56.100 -0.114 0.000 0.968 170 R CB -0.369 30.003 30.300 0.120 0.000 0.863 170 R HN 0.861 nan 8.270 nan 0.000 0.444 171 D N 0.294 120.614 120.400 -0.134 0.000 2.123 171 D HA -0.270 4.370 4.640 -0.001 0.000 0.196 171 D C 1.911 178.004 176.300 -0.344 0.000 0.992 171 D CA 1.092 55.024 54.000 -0.112 0.000 0.833 171 D CB -0.599 40.252 40.800 0.086 0.000 0.954 171 D HN 0.232 nan 8.370 nan 0.000 0.455 172 M N 0.129 119.252 119.600 -0.794 0.000 2.086 172 M HA -0.115 4.365 4.480 -0.001 0.000 0.261 172 M C 2.042 177.975 176.300 -0.610 0.000 1.067 172 M CA 0.914 55.484 55.300 -1.218 0.000 1.116 172 M CB -0.377 31.338 32.600 -1.475 0.000 1.348 172 M HN -0.057 nan 8.290 nan 0.000 0.407 173 I N 1.359 121.557 120.570 -0.620 0.000 2.208 173 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 173 I C 2.424 178.372 176.117 -0.282 0.000 1.097 173 I CA 1.464 62.416 61.300 -0.579 0.000 1.363 173 I CB -0.766 36.519 38.000 -1.191 0.000 1.051 173 I HN 0.328 nan 8.210 nan 0.000 0.413 174 E N 0.192 120.252 120.200 -0.235 0.000 2.072 174 E HA -0.171 4.179 4.350 -0.001 0.000 0.191 174 E C 2.357 178.927 176.600 -0.049 0.000 0.985 174 E CA 1.360 57.720 56.400 -0.066 0.000 0.801 174 E CB -0.428 29.237 29.700 -0.059 0.000 0.750 174 E HN 0.496 nan 8.360 nan 0.000 0.452 175 A N 1.562 124.330 122.820 -0.086 0.000 1.908 175 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 175 A C 2.137 179.672 177.584 -0.083 0.000 1.181 175 A CA 1.919 53.922 52.037 -0.057 0.000 0.627 175 A CB -0.928 18.093 19.000 0.036 0.000 0.818 175 A HN 0.399 nan 8.150 nan 0.000 0.445 176 H N -2.320 116.647 119.070 -0.173 0.000 2.321 176 H HA -0.197 4.358 4.556 -0.000 0.000 0.300 176 H C 1.993 177.242 175.328 -0.133 0.000 1.087 176 H CA 1.986 57.919 56.048 -0.192 0.000 1.319 176 H CB -0.485 29.114 29.762 -0.271 0.000 1.379 176 H HN 0.667 nan 8.280 nan 0.000 0.501 177 Y N 1.266 121.391 120.300 -0.291 0.000 2.069 177 Y HA -0.348 4.203 4.550 0.001 0.000 0.278 177 Y C 2.915 178.653 175.900 -0.270 0.000 1.175 177 Y CA 1.443 59.377 58.100 -0.276 0.000 1.134 177 Y CB -0.008 38.374 38.460 -0.131 0.000 0.965 177 Y HN 0.193 nan 8.280 nan 0.000 0.498 178 R N 0.321 120.759 120.500 -0.103 0.000 2.096 178 R HA -0.223 4.117 4.340 -0.001 0.000 0.240 178 R C 2.482 178.637 176.300 -0.243 0.000 1.139 178 R CA 1.557 57.538 56.100 -0.198 0.000 0.952 178 R CB -1.069 29.116 30.300 -0.192 0.000 0.854 178 R HN 0.496 nan 8.270 nan 0.000 0.436 179 A N -0.045 122.548 122.820 -0.379 0.000 1.873 179 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 179 A C 2.441 179.723 177.584 -0.502 0.000 1.193 179 A CA 1.888 53.543 52.037 -0.637 0.000 0.629 179 A CB -1.190 17.254 19.000 -0.926 0.000 0.826 179 A HN 0.509 nan 8.150 nan 0.000 0.447 180 C N -0.869 118.218 119.300 -0.355 0.000 2.413 180 C HA -0.072 4.388 4.460 -0.001 0.000 0.276 180 C C 2.667 177.638 174.990 -0.031 0.000 1.248 180 C CA 1.032 59.986 59.018 -0.106 0.000 1.742 180 C CB -1.618 25.991 27.740 -0.218 0.000 2.017 180 C HN 0.627 nan 8.230 nan 0.000 0.481 181 L N -0.617 120.582 121.223 -0.041 0.000 2.012 181 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 181 L C 2.525 179.389 176.870 -0.010 0.000 1.073 181 L CA 1.988 56.816 54.840 -0.021 0.000 0.748 181 L CB -0.850 41.165 42.059 -0.073 0.000 0.891 181 L HN 0.397 nan 8.230 nan 0.000 0.431 182 Y N 0.645 120.847 120.300 -0.163 0.000 2.207 182 Y HA -0.292 4.255 4.550 -0.006 0.000 0.287 182 Y C 2.400 178.250 175.900 -0.083 0.000 1.156 182 Y CA 1.464 59.475 58.100 -0.148 0.000 1.182 182 Y CB -0.123 38.199 38.460 -0.230 0.000 0.979 182 Y HN 0.122 nan 8.280 nan 0.000 0.521 183 A N -0.392 122.491 122.820 0.105 0.000 2.168 183 A HA 0.206 4.525 4.320 -0.001 0.000 0.215 183 A C 1.939 179.608 177.584 0.142 0.000 1.152 183 A CA 1.074 53.219 52.037 0.181 0.000 0.716 183 A CB -1.314 17.907 19.000 0.369 0.000 0.794 183 A HN 1.010 nan 8.150 nan 0.000 0.465 184 G N -1.362 107.469 108.800 0.051 0.000 2.136 184 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.242 184 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.242 184 G C 0.132 175.076 174.900 0.073 0.000 0.989 184 G CA 0.212 45.337 45.100 0.041 0.000 0.682 184 G HN 0.428 nan 8.290 nan 0.000 0.522 185 L N -0.334 120.920 121.223 0.053 0.000 2.483 185 L HA 0.283 4.622 4.340 -0.001 0.000 0.275 185 L C 1.207 178.090 176.870 0.022 0.000 1.220 185 L CA -0.060 54.790 54.840 0.016 0.000 0.833 185 L CB 0.431 42.468 42.059 -0.036 0.000 1.102 185 L HN 0.101 nan 8.230 nan 0.000 0.490 186 E N 2.340 122.548 120.200 0.014 0.000 2.261 186 E HA 0.166 4.516 4.350 -0.001 0.000 0.308 186 E C -0.296 176.318 176.600 0.024 0.000 1.400 186 E CA 0.017 56.418 56.400 0.003 0.000 1.542 186 E CB -0.283 29.397 29.700 -0.034 0.000 1.369 186 E HN 0.320 nan 8.360 nan 0.000 0.493 187 I N 1.404 122.005 120.570 0.051 0.000 2.347 187 I HA 0.012 4.182 4.170 -0.001 0.000 0.294 187 I C 1.170 177.342 176.117 0.092 0.000 1.090 187 I CA 0.237 61.581 61.300 0.075 0.000 1.314 187 I CB 0.605 38.636 38.000 0.052 0.000 1.423 187 I HN 0.300 nan 8.210 nan 0.000 0.503 188 S N 5.329 121.062 115.700 0.055 0.000 2.446 188 S HA 0.346 4.816 4.470 -0.001 0.000 0.225 188 S C 0.733 175.369 174.600 0.060 0.000 1.016 188 S CA 0.396 58.627 58.200 0.051 0.000 0.943 188 S CB 0.068 63.278 63.200 0.016 0.000 0.786 188 S HN 0.884 nan 8.310 nan 0.000 0.508 189 G N -0.216 108.570 108.800 -0.024 0.000 2.328 189 G HA2 0.512 4.471 3.960 -0.001 0.000 0.295 189 G HA3 0.512 4.471 3.960 -0.001 0.000 0.295 189 G C -2.031 172.749 174.900 -0.200 0.000 1.413 189 G CA -0.601 44.449 45.100 -0.084 0.000 0.817 189 G HN 0.401 nan 8.290 nan 0.000 0.546 190 I N 0.697 121.164 120.570 -0.172 0.000 2.969 190 I HA 0.706 4.875 4.170 -0.001 0.000 0.307 190 I C -1.303 174.859 176.117 0.075 0.000 1.149 190 I CA -0.999 60.262 61.300 -0.064 0.000 1.008 190 I CB 2.470 40.334 38.000 -0.227 0.000 1.232 190 I HN 0.909 nan 8.210 nan 0.000 0.435 191 N N 4.682 123.481 118.700 0.164 0.000 2.745 191 N HA 0.460 5.199 4.740 -0.001 0.000 0.256 191 N C -1.743 173.847 175.510 0.133 0.000 1.268 191 N CA -0.723 52.395 53.050 0.113 0.000 0.887 191 N CB 1.881 40.344 38.487 -0.041 0.000 1.575 191 N HN 0.603 nan 8.380 nan 0.000 0.496 192 A N 1.208 123.943 122.820 -0.141 0.000 2.409 192 A HA 0.333 4.652 4.320 -0.001 0.000 0.262 192 A C 0.402 177.731 177.584 -0.425 0.000 1.113 192 A CA -0.229 51.391 52.037 -0.697 0.000 0.790 192 A CB 0.320 18.743 19.000 -0.963 0.000 1.046 192 A HN 0.670 nan 8.150 nan 0.000 0.496 193 E N 1.207 121.180 120.200 -0.378 0.000 2.602 193 E HA 0.241 4.590 4.350 -0.001 0.000 0.255 193 E C 1.470 178.100 176.600 0.049 0.000 1.268 193 E CA -0.482 55.868 56.400 -0.084 0.000 1.007 193 E CB 0.841 30.487 29.700 -0.090 0.000 1.208 193 E HN 0.306 nan 8.360 nan 0.000 0.584 194 V N 0.560 120.570 119.914 0.160 0.000 2.323 194 V HA -0.120 3.999 4.120 -0.001 0.000 0.244 194 V C 1.593 177.833 176.094 0.244 0.000 1.041 194 V CA 1.209 63.638 62.300 0.215 0.000 1.025 194 V CB -0.215 31.685 31.823 0.129 0.000 0.656 194 V HN 0.560 nan 8.190 nan 0.000 0.451 195 M N 2.036 121.748 119.600 0.188 0.000 2.228 195 M HA 0.246 4.726 4.480 -0.001 0.000 0.351 195 M C -2.463 173.855 176.300 0.031 0.000 1.233 195 M CA -1.546 53.895 55.300 0.234 0.000 1.129 195 M CB 1.198 33.949 32.600 0.252 0.000 1.604 195 M HN -0.011 nan 8.290 nan 0.000 0.457 196 P HA 0.035 nan 4.420 nan 0.000 0.266 196 P C -0.388 176.963 177.300 0.085 0.000 1.195 196 P CA 0.474 63.423 63.100 -0.251 0.000 0.768 196 P CB 0.480 31.778 31.700 -0.669 0.000 0.838 197 S N -0.337 115.452 115.700 0.149 0.000 3.587 197 S HA -0.278 4.191 4.470 -0.001 0.000 0.337 197 S C 0.036 174.572 174.600 -0.106 0.000 1.119 197 S CA 0.768 59.015 58.200 0.079 0.000 0.976 197 S CB -2.590 60.586 63.200 -0.040 0.000 0.922 197 S HN 0.784 nan 8.310 nan 0.000 0.503 198 Q N -0.365 119.284 119.800 -0.252 0.000 2.340 198 Q HA 0.671 5.010 4.340 -0.001 0.000 0.268 198 Q C -1.215 174.491 176.000 -0.491 0.000 1.031 198 Q CA -0.826 54.810 55.803 -0.278 0.000 0.804 198 Q CB 1.071 29.710 28.738 -0.166 0.000 1.286 198 Q HN 0.482 nan 8.270 nan 0.000 0.448 199 W N 1.259 122.192 121.300 -0.612 0.000 2.967 199 W HA 0.537 5.197 4.660 0.001 0.000 0.342 199 W C -0.587 175.557 176.519 -0.624 0.000 1.162 199 W CA -0.544 56.430 57.345 -0.619 0.000 1.085 199 W CB 1.572 30.609 29.460 -0.705 0.000 1.460 199 W HN 0.551 nan 8.180 nan 0.000 0.584 200 E N 1.101 121.325 120.200 0.041 0.000 2.331 200 E HA 0.493 4.842 4.350 -0.001 0.000 0.275 200 E C -1.792 174.981 176.600 0.288 0.000 0.895 200 E CA -0.778 55.671 56.400 0.083 0.000 0.753 200 E CB 1.830 31.522 29.700 -0.015 0.000 1.216 200 E HN 0.287 nan 8.360 nan 0.000 0.434 201 F N 0.653 120.729 119.950 0.209 0.000 2.563 201 F HA 0.597 5.124 4.527 0.001 0.000 0.316 201 F C -1.123 174.692 175.800 0.024 0.000 1.076 201 F CA -0.882 57.162 58.000 0.073 0.000 0.921 201 F CB 1.305 40.360 39.000 0.091 0.000 1.209 201 F HN 0.205 nan 8.300 nan 0.000 0.462 202 Q N 2.195 122.047 119.800 0.087 0.000 2.312 202 Q HA 0.718 5.057 4.340 -0.001 0.000 0.263 202 Q C -1.324 174.732 176.000 0.093 0.000 0.995 202 Q CA -1.010 54.792 55.803 -0.001 0.000 0.853 202 Q CB 2.700 31.427 28.738 -0.018 0.000 1.300 202 Q HN 0.658 nan 8.270 nan 0.000 0.448 203 V N 1.615 121.559 119.914 0.050 0.000 2.444 203 V HA 0.971 5.091 4.120 -0.001 0.000 0.294 203 V C 0.170 176.262 176.094 -0.004 0.000 1.022 203 V CA -0.246 62.091 62.300 0.061 0.000 0.850 203 V CB 1.234 33.117 31.823 0.100 0.000 0.992 203 V HN 0.893 nan 8.190 nan 0.000 0.426 204 G N 5.755 114.541 108.800 -0.024 0.000 2.321 204 G HA2 0.487 4.446 3.960 -0.001 0.000 0.298 204 G HA3 0.487 4.446 3.960 -0.001 0.000 0.298 204 G C -3.603 171.234 174.900 -0.104 0.000 1.385 204 G CA -0.739 44.320 45.100 -0.067 0.000 0.856 204 G HN 0.501 nan 8.290 nan 0.000 0.584 205 P HA 0.652 nan 4.420 nan 0.000 0.288 205 P C -0.554 176.552 177.300 -0.323 0.000 1.267 205 P CA -0.505 62.452 63.100 -0.238 0.000 0.815 205 P CB 1.400 32.889 31.700 -0.353 0.000 0.989 206 C N 0.946 120.120 119.300 -0.211 0.000 2.667 206 C HA 0.628 5.087 4.460 -0.001 0.000 0.323 206 C C 0.028 174.918 174.990 -0.167 0.000 1.214 206 C CA -0.210 58.698 59.018 -0.182 0.000 1.721 206 C CB 1.711 29.423 27.740 -0.046 0.000 2.275 206 C HN 0.506 nan 8.230 nan 0.000 0.491 207 T N 1.694 116.160 114.554 -0.146 0.000 2.767 207 T HA 0.556 4.906 4.350 -0.001 0.000 0.284 207 T C 0.954 175.603 174.700 -0.085 0.000 0.973 207 T CA 0.774 62.850 62.100 -0.040 0.000 0.996 207 T CB 1.095 69.975 68.868 0.021 0.000 0.927 207 T HN 1.388 nan 8.240 nan 0.000 0.456 208 G N 3.600 112.292 108.800 -0.181 0.000 2.672 208 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.332 208 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.332 208 G C 1.047 175.343 174.900 -1.008 0.000 1.213 208 G CA 0.451 44.956 45.100 -0.992 0.000 0.980 208 G HN 0.605 nan 8.290 nan 0.000 0.548 209 I N 2.245 122.485 120.570 -0.549 0.000 2.493 209 I HA -0.043 4.126 4.170 -0.001 0.000 0.254 209 I C 2.386 178.559 176.117 0.093 0.000 1.160 209 I CA 2.062 63.342 61.300 -0.033 0.000 1.445 209 I CB -1.224 36.884 38.000 0.180 0.000 1.086 209 I HN 0.379 nan 8.210 nan 0.000 0.433 210 D N 0.170 120.583 120.400 0.022 0.000 2.133 210 D HA -0.257 4.383 4.640 -0.001 0.000 0.195 210 D C 2.042 178.380 176.300 0.063 0.000 0.997 210 D CA 1.148 55.187 54.000 0.066 0.000 0.840 210 D CB -0.124 40.688 40.800 0.019 0.000 0.947 210 D HN 0.164 nan 8.370 nan 0.000 0.452 211 M N 0.774 120.389 119.600 0.026 0.000 2.082 211 M HA -0.108 4.371 4.480 -0.001 0.000 0.258 211 M C 2.088 178.352 176.300 -0.061 0.000 1.071 211 M CA 2.196 57.494 55.300 -0.004 0.000 1.103 211 M CB -1.067 31.536 32.600 0.005 0.000 1.307 211 M HN 0.035 nan 8.290 nan 0.000 0.409 212 G N -0.557 108.215 108.800 -0.048 0.000 2.491 212 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.218 212 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.218 212 G C 1.250 176.118 174.900 -0.052 0.000 1.180 212 G CA 1.359 46.302 45.100 -0.261 0.000 0.774 212 G HN 0.509 nan 8.290 nan 0.000 0.562 213 D N 0.381 120.938 120.400 0.263 0.000 2.106 213 D HA -0.109 4.531 4.640 -0.001 0.000 0.191 213 D C 2.725 179.139 176.300 0.191 0.000 0.997 213 D CA 1.162 55.360 54.000 0.330 0.000 0.834 213 D CB -0.417 40.581 40.800 0.329 0.000 0.956 213 D HN 0.410 nan 8.370 nan 0.000 0.448 214 Q N -0.395 119.469 119.800 0.107 0.000 2.084 214 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 214 Q C 2.285 178.262 176.000 -0.038 0.000 0.978 214 Q CA 0.575 56.383 55.803 0.008 0.000 0.844 214 Q CB -0.218 28.532 28.738 0.020 0.000 0.898 214 Q HN 0.204 nan 8.270 nan 0.000 0.426 215 L N -0.299 120.883 121.223 -0.067 0.000 2.046 215 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 215 L C 1.752 178.534 176.870 -0.148 0.000 1.077 215 L CA 1.777 56.541 54.840 -0.126 0.000 0.747 215 L CB -0.693 41.183 42.059 -0.305 0.000 0.896 215 L HN 0.250 nan 8.230 nan 0.000 0.432 216 W N -1.309 119.907 121.300 -0.141 0.000 2.363 216 W HA -0.236 4.423 4.660 -0.002 0.000 0.296 216 W C 2.488 178.935 176.519 -0.120 0.000 1.212 216 W CA 0.663 57.928 57.345 -0.133 0.000 1.260 216 W CB -0.153 29.230 29.460 -0.129 0.000 1.131 216 W HN 0.107 nan 8.180 nan 0.000 0.530 217 M N -0.184 119.433 119.600 0.028 0.000 2.099 217 M HA -0.122 4.358 4.480 -0.001 0.000 0.262 217 M C 2.324 178.368 176.300 -0.427 0.000 1.067 217 M CA 1.863 56.984 55.300 -0.297 0.000 1.124 217 M CB -1.788 30.447 32.600 -0.609 0.000 1.353 217 M HN 0.079 nan 8.290 nan 0.000 0.410 218 A N 0.213 122.900 122.820 -0.222 0.000 1.917 218 A HA -0.223 4.097 4.320 -0.001 0.000 0.219 218 A C 2.281 179.935 177.584 0.117 0.000 1.182 218 A CA 1.904 53.907 52.037 -0.057 0.000 0.633 218 A CB -0.679 18.342 19.000 0.036 0.000 0.819 218 A HN 0.488 nan 8.150 nan 0.000 0.448 219 R N -2.256 118.330 120.500 0.143 0.000 2.081 219 R HA -0.153 4.186 4.340 -0.001 0.000 0.235 219 R C 2.201 178.670 176.300 0.282 0.000 1.131 219 R CA 1.698 57.919 56.100 0.201 0.000 0.960 219 R CB -0.602 29.749 30.300 0.085 0.000 0.856 219 R HN 0.747 nan 8.270 nan 0.000 0.436 220 Y N 0.675 121.050 120.300 0.125 0.000 2.081 220 Y HA -0.306 4.242 4.550 -0.002 0.000 0.280 220 Y C 1.859 177.921 175.900 0.270 0.000 1.163 220 Y CA 1.572 59.745 58.100 0.122 0.000 1.135 220 Y CB -0.224 38.212 38.460 -0.040 0.000 0.970 220 Y HN -0.097 nan 8.280 nan 0.000 0.498 221 F N -0.262 119.750 119.950 0.104 0.000 2.126 221 F HA -0.233 4.295 4.527 0.002 0.000 0.299 221 F C 2.235 178.120 175.800 0.142 0.000 1.096 221 F CA 1.135 59.228 58.000 0.155 0.000 1.255 221 F CB -1.481 37.602 39.000 0.138 0.000 0.997 221 F HN 0.235 nan 8.300 nan 0.000 0.479 222 L N -0.155 121.189 121.223 0.202 0.000 1.976 222 L HA -0.234 4.106 4.340 -0.001 0.000 0.209 222 L C 2.688 179.429 176.870 -0.215 0.000 1.071 222 L CA 2.032 56.697 54.840 -0.291 0.000 0.746 222 L CB -1.271 40.338 42.059 -0.750 0.000 0.890 222 L HN 0.135 nan 8.230 nan 0.000 0.432 223 H N -0.662 118.335 119.070 -0.122 0.000 2.321 223 H HA -0.222 4.333 4.556 -0.001 0.000 0.295 223 H C 2.418 177.628 175.328 -0.197 0.000 1.102 223 H CA 2.133 58.105 56.048 -0.126 0.000 1.266 223 H CB -0.083 29.633 29.762 -0.077 0.000 1.363 223 H HN 0.190 nan 8.280 nan 0.000 0.492 224 R N 1.032 121.423 120.500 -0.182 0.000 2.075 224 R HA -0.074 4.265 4.340 -0.001 0.000 0.232 224 R C 2.459 178.528 176.300 -0.385 0.000 1.126 224 R CA 1.275 57.095 56.100 -0.466 0.000 0.963 224 R CB -1.064 28.634 30.300 -1.003 0.000 0.858 224 R HN 0.176 nan 8.270 nan 0.000 0.435 225 V N 0.448 120.313 119.914 -0.081 0.000 2.453 225 V HA -0.029 4.090 4.120 -0.001 0.000 0.247 225 V C 1.987 178.172 176.094 0.151 0.000 1.048 225 V CA 1.824 64.233 62.300 0.182 0.000 1.049 225 V CB -0.438 31.607 31.823 0.370 0.000 0.672 225 V HN 0.481 nan 8.190 nan 0.000 0.457 226 A N -0.780 122.047 122.820 0.011 0.000 2.019 226 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 226 A C 1.983 179.613 177.584 0.077 0.000 1.164 226 A CA 1.757 53.797 52.037 0.004 0.000 0.644 226 A CB -0.539 18.378 19.000 -0.138 0.000 0.805 226 A HN 0.685 nan 8.150 nan 0.000 0.449 227 E N -0.066 120.133 120.200 -0.002 0.000 2.114 227 E HA -0.258 4.092 4.350 -0.001 0.000 0.199 227 E C 1.761 178.356 176.600 -0.008 0.000 1.008 227 E CA 1.644 58.025 56.400 -0.031 0.000 0.810 227 E CB -0.241 29.396 29.700 -0.105 0.000 0.739 227 E HN 0.762 nan 8.360 nan 0.000 0.456 228 E N -0.629 119.580 120.200 0.015 0.000 2.401 228 E HA -0.133 4.217 4.350 -0.001 0.000 0.199 228 E C 0.919 177.373 176.600 -0.245 0.000 1.023 228 E CA 0.584 56.920 56.400 -0.107 0.000 0.859 228 E CB 0.013 29.631 29.700 -0.137 0.000 0.780 228 E HN 0.304 nan 8.360 nan 0.000 0.523 229 F N -0.608 119.301 119.950 -0.068 0.000 2.654 229 F HA 0.291 4.817 4.527 -0.002 0.000 0.303 229 F C 1.366 177.143 175.800 -0.038 0.000 1.099 229 F CA -0.110 57.857 58.000 -0.056 0.000 1.270 229 F CB 1.103 40.043 39.000 -0.101 0.000 1.024 229 F HN -0.050 nan 8.300 nan 0.000 0.548 230 G N 1.987 110.841 108.800 0.089 0.000 2.283 230 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.280 230 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.280 230 G C 0.008 174.945 174.900 0.060 0.000 1.029 230 G CA 0.103 45.234 45.100 0.052 0.000 0.840 230 G HN 0.405 nan 8.290 nan 0.000 0.505 231 I N -0.051 120.530 120.570 0.019 0.000 2.377 231 I HA 0.320 4.490 4.170 -0.001 0.000 0.293 231 I C 0.583 176.681 176.117 -0.031 0.000 0.987 231 I CA -0.749 60.515 61.300 -0.059 0.000 1.185 231 I CB 1.449 39.279 38.000 -0.283 0.000 1.341 231 I HN -0.058 nan 8.210 nan 0.000 0.455 232 K N 6.227 126.640 120.400 0.023 0.000 2.174 232 K HA 0.547 4.866 4.320 -0.001 0.000 0.275 232 K C -0.768 175.842 176.600 0.016 0.000 1.015 232 K CA -0.502 55.802 56.287 0.029 0.000 0.933 232 K CB 1.583 34.106 32.500 0.039 0.000 1.025 232 K HN 0.429 nan 8.250 nan 0.000 0.463 233 I N 1.282 121.822 120.570 -0.050 0.000 2.359 233 I HA 0.065 4.234 4.170 -0.001 0.000 0.294 233 I C -0.011 175.999 176.117 -0.178 0.000 0.987 233 I CA -0.103 61.081 61.300 -0.193 0.000 1.225 233 I CB 1.841 39.526 38.000 -0.524 0.000 1.366 233 I HN 0.436 nan 8.210 nan 0.000 0.466 234 S N 5.687 121.287 115.700 -0.166 0.000 2.530 234 S HA 0.457 4.927 4.470 -0.001 0.000 0.322 234 S C 0.042 174.545 174.600 -0.162 0.000 1.085 234 S CA -0.462 57.673 58.200 -0.108 0.000 1.096 234 S CB 0.309 63.469 63.200 -0.066 0.000 0.988 234 S HN 0.438 nan 8.310 nan 0.000 0.466 235 F N 3.057 123.059 119.950 0.086 0.000 2.660 235 F HA 0.256 4.782 4.527 -0.002 0.000 0.302 235 F C 1.440 177.284 175.800 0.073 0.000 1.103 235 F CA -0.403 57.640 58.000 0.072 0.000 1.340 235 F CB -0.088 38.927 39.000 0.026 0.000 1.048 235 F HN 0.639 nan 8.300 nan 0.000 0.551 236 H N 2.781 121.930 119.070 0.131 0.000 3.001 236 H HA 0.005 4.560 4.556 -0.001 0.000 0.334 236 H C -1.714 173.672 175.328 0.097 0.000 1.034 236 H CA -0.922 55.182 56.048 0.092 0.000 1.420 236 H CB 1.464 31.246 29.762 0.034 0.000 1.405 236 H HN -0.009 nan 8.280 nan 0.000 0.593 237 P HA -0.026 nan 4.420 nan 0.000 0.225 237 P C -0.228 177.190 177.300 0.197 0.000 1.156 237 P CA 1.189 64.308 63.100 0.031 0.000 0.787 237 P CB 0.413 32.072 31.700 -0.069 0.000 0.802 238 K N -0.913 119.777 120.400 0.484 0.000 2.950 238 K HA 0.266 4.585 4.320 -0.001 0.000 0.199 238 K C -2.399 174.378 176.600 0.296 0.000 1.144 238 K CA -1.893 54.617 56.287 0.372 0.000 0.983 238 K CB 0.299 32.975 32.500 0.293 0.000 1.187 238 K HN -0.197 nan 8.250 nan 0.000 0.595 239 P HA -0.084 nan 4.420 nan 0.000 0.217 239 P C -0.384 176.923 177.300 0.011 0.000 1.151 239 P CA 0.626 63.757 63.100 0.051 0.000 0.828 239 P CB 0.474 32.269 31.700 0.160 0.000 0.788 240 L N -0.115 121.147 121.223 0.065 0.000 2.356 240 L HA 0.305 4.644 4.340 -0.001 0.000 0.277 240 L C 0.162 177.177 176.870 0.241 0.000 0.996 240 L CA -0.979 53.920 54.840 0.098 0.000 0.822 240 L CB 2.088 44.133 42.059 -0.022 0.000 1.256 240 L HN -0.129 nan 8.230 nan 0.000 0.413 241 K N 2.510 123.041 120.400 0.219 0.000 2.319 241 K HA 0.585 4.904 4.320 -0.001 0.000 0.265 241 K C 0.466 177.240 176.600 0.290 0.000 1.000 241 K CA 0.195 56.610 56.287 0.213 0.000 0.943 241 K CB 1.022 33.615 32.500 0.156 0.000 0.950 241 K HN 0.827 nan 8.250 nan 0.000 0.485 242 G N 1.689 110.608 108.800 0.198 0.000 2.358 242 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.198 242 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.198 242 G C -0.520 174.411 174.900 0.052 0.000 1.220 242 G CA -0.271 44.902 45.100 0.122 0.000 1.187 242 G HN 0.558 nan 8.290 nan 0.000 0.544 243 D N 0.244 120.576 120.400 -0.114 0.000 2.350 243 D HA 0.183 4.822 4.640 -0.001 0.000 0.213 243 D C 0.546 176.768 176.300 -0.130 0.000 1.031 243 D CA -0.093 53.811 54.000 -0.160 0.000 0.861 243 D CB -0.027 40.615 40.800 -0.264 0.000 0.926 243 D HN 0.370 nan 8.370 nan 0.000 0.520 244 W N 2.184 123.534 121.300 0.083 0.000 2.295 244 W HA 0.057 4.716 4.660 -0.001 0.000 0.335 244 W C 0.996 177.570 176.519 0.092 0.000 1.351 244 W CA -0.787 56.628 57.345 0.115 0.000 1.273 244 W CB -0.057 29.518 29.460 0.193 0.000 1.214 244 W HN -0.226 nan 8.180 nan 0.000 0.563 245 N N 1.776 120.661 118.700 0.309 0.000 2.345 245 N HA 0.078 4.817 4.740 -0.001 0.000 0.243 245 N C 0.652 176.270 175.510 0.180 0.000 1.246 245 N CA 0.640 53.802 53.050 0.187 0.000 0.863 245 N CB 0.431 39.002 38.487 0.141 0.000 1.096 245 N HN 0.550 nan 8.380 nan 0.000 0.446 246 G N -0.656 108.229 108.800 0.141 0.000 2.535 246 G HA2 0.579 4.539 3.960 -0.001 0.000 0.282 246 G HA3 0.579 4.539 3.960 -0.001 0.000 0.282 246 G C -1.079 173.885 174.900 0.106 0.000 1.350 246 G CA -0.231 44.952 45.100 0.138 0.000 1.039 246 G HN 0.645 nan 8.290 nan 0.000 0.509 247 A N -0.798 122.083 122.820 0.102 0.000 2.357 247 A HA 0.779 5.098 4.320 -0.001 0.000 0.295 247 A C 0.218 177.842 177.584 0.066 0.000 1.121 247 A CA 0.109 52.187 52.037 0.069 0.000 0.742 247 A CB 1.211 20.260 19.000 0.081 0.000 1.181 247 A HN 1.354 nan 8.150 nan 0.000 0.454 248 G N -0.728 108.094 108.800 0.037 0.000 2.597 248 G HA2 0.494 4.453 3.960 -0.001 0.000 0.317 248 G HA3 0.494 4.453 3.960 -0.001 0.000 0.317 248 G C -0.545 174.357 174.900 0.005 0.000 1.230 248 G CA -0.304 44.835 45.100 0.066 0.000 0.996 248 G HN 1.258 nan 8.290 nan 0.000 0.490 249 C N 1.142 120.461 119.300 0.033 0.000 3.401 249 C HA 0.428 4.887 4.460 -0.001 0.000 0.204 249 C C 0.339 175.346 174.990 0.029 0.000 1.522 249 C CA -0.754 58.236 59.018 -0.045 0.000 1.409 249 C CB -2.206 25.462 27.740 -0.120 0.000 1.967 249 C HN 0.775 nan 8.230 nan 0.000 0.496 250 H N 2.258 121.285 119.070 -0.071 0.000 3.216 250 H HA 0.109 4.664 4.556 -0.001 0.000 0.283 250 H C 0.875 176.171 175.328 -0.052 0.000 0.921 250 H CA 0.512 56.537 56.048 -0.038 0.000 1.419 250 H CB 0.663 30.428 29.762 0.005 0.000 1.460 250 H HN 0.778 nan 8.280 nan 0.000 0.553 251 A N 5.497 128.343 122.820 0.042 0.000 2.269 251 A HA 0.125 4.444 4.320 -0.001 0.000 0.302 251 A C 0.210 177.839 177.584 0.074 0.000 1.266 251 A CA -0.855 51.200 52.037 0.030 0.000 0.894 251 A CB 0.242 19.227 19.000 -0.024 0.000 1.147 251 A HN 0.725 nan 8.150 nan 0.000 0.537 252 N N 1.478 120.212 118.700 0.057 0.000 2.455 252 N HA 0.482 5.222 4.740 -0.001 0.000 0.280 252 N C -0.843 174.633 175.510 -0.056 0.000 1.055 252 N CA -0.025 53.020 53.050 -0.010 0.000 0.961 252 N CB 1.896 40.318 38.487 -0.109 0.000 1.121 252 N HN 0.338 nan 8.380 nan 0.000 0.476 253 V N 0.675 120.384 119.914 -0.341 0.000 2.823 253 V HA 0.677 4.796 4.120 -0.001 0.000 0.312 253 V C -0.199 175.676 176.094 -0.365 0.000 1.072 253 V CA -0.751 61.286 62.300 -0.439 0.000 0.937 253 V CB 1.872 33.334 31.823 -0.602 0.000 1.013 253 V HN 0.849 nan 8.190 nan 0.000 0.430 254 S N 1.514 117.104 115.700 -0.184 0.000 2.542 254 S HA 0.735 5.204 4.470 -0.001 0.000 0.276 254 S C -0.687 173.827 174.600 -0.144 0.000 1.148 254 S CA -0.253 57.918 58.200 -0.047 0.000 0.886 254 S CB 2.059 65.287 63.200 0.046 0.000 1.109 254 S HN 1.129 nan 8.310 nan 0.000 0.458 255 T N -0.238 114.256 114.554 -0.100 0.000 2.949 255 T HA 0.520 4.869 4.350 -0.001 0.000 0.287 255 T C 1.008 175.551 174.700 -0.262 0.000 1.034 255 T CA -0.894 61.099 62.100 -0.179 0.000 1.018 255 T CB 1.587 70.405 68.868 -0.084 0.000 1.135 255 T HN 0.777 nan 8.240 nan 0.000 0.532 256 K N 0.566 120.782 120.400 -0.306 0.000 2.089 256 K HA -0.231 4.089 4.320 -0.001 0.000 0.210 256 K C 1.980 178.439 176.600 -0.234 0.000 1.048 256 K CA 2.196 58.293 56.287 -0.316 0.000 0.926 256 K CB -0.226 32.129 32.500 -0.242 0.000 0.714 256 K HN 0.797 nan 8.250 nan 0.000 0.448 257 E N 0.243 120.296 120.200 -0.245 0.000 2.058 257 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 257 E C 2.056 178.604 176.600 -0.086 0.000 0.997 257 E CA 1.657 57.872 56.400 -0.308 0.000 0.801 257 E CB -0.254 28.994 29.700 -0.754 0.000 0.746 257 E HN 0.383 nan 8.360 nan 0.000 0.450 258 M N 0.561 120.159 119.600 -0.002 0.000 2.279 258 M HA -0.082 4.397 4.480 -0.001 0.000 0.264 258 M C 2.096 178.487 176.300 0.151 0.000 1.062 258 M CA 1.329 56.719 55.300 0.150 0.000 1.099 258 M CB -0.235 32.469 32.600 0.173 0.000 1.394 258 M HN 0.029 nan 8.290 nan 0.000 0.426 259 R N 0.001 120.523 120.500 0.037 0.000 2.200 259 R HA 0.076 4.415 4.340 -0.001 0.000 0.208 259 R C 0.384 176.705 176.300 0.035 0.000 1.033 259 R CA 0.408 56.553 56.100 0.074 0.000 1.000 259 R CB 0.027 30.251 30.300 -0.128 0.000 0.906 259 R HN 0.494 nan 8.270 nan 0.000 0.462 260 Q N 0.919 120.675 119.800 -0.073 0.000 2.230 260 Q HA 0.258 4.597 4.340 -0.001 0.000 0.248 260 Q C -2.435 173.440 176.000 -0.208 0.000 0.915 260 Q CA -2.471 53.211 55.803 -0.203 0.000 0.900 260 Q CB 0.978 29.632 28.738 -0.139 0.000 1.229 260 Q HN -0.141 nan 8.270 nan 0.000 0.439 261 P HA -0.140 nan 4.420 nan 0.000 0.266 261 P C 0.333 177.638 177.300 0.009 0.000 1.180 261 P CA 1.376 64.318 63.100 -0.264 0.000 0.765 261 P CB 0.260 31.821 31.700 -0.231 0.000 0.806 262 G N 1.695 110.560 108.800 0.109 0.000 2.147 262 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.244 262 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.244 262 G C 1.139 176.131 174.900 0.154 0.000 1.005 262 G CA 0.224 45.387 45.100 0.105 0.000 0.713 262 G HN 0.781 nan 8.290 nan 0.000 0.515 263 G N -0.258 108.677 108.800 0.225 0.000 2.394 263 G HA2 0.025 3.985 3.960 -0.001 0.000 0.215 263 G HA3 0.025 3.985 3.960 -0.001 0.000 0.215 263 G C 1.623 176.640 174.900 0.195 0.000 1.165 263 G CA 2.017 47.287 45.100 0.283 0.000 0.784 263 G HN 0.765 nan 8.290 nan 0.000 0.535 264 T N 0.636 115.261 114.554 0.118 0.000 2.996 264 T HA -0.080 4.269 4.350 -0.001 0.000 0.271 264 T C 2.012 176.707 174.700 -0.007 0.000 1.126 264 T CA 1.341 63.474 62.100 0.055 0.000 1.103 264 T CB -0.061 68.820 68.868 0.023 0.000 0.870 264 T HN 0.460 nan 8.240 nan 0.000 0.528 265 K N 0.680 121.037 120.400 -0.072 0.000 1.969 265 K HA -0.171 4.148 4.320 -0.001 0.000 0.216 265 K C 1.791 178.237 176.600 -0.257 0.000 1.048 265 K CA 1.691 57.828 56.287 -0.248 0.000 0.948 265 K CB -0.327 31.880 32.500 -0.488 0.000 0.726 265 K HN 0.368 nan 8.250 nan 0.000 0.442 266 Y N 0.974 121.289 120.300 0.026 0.000 2.293 266 Y HA -0.083 4.466 4.550 -0.001 0.000 0.291 266 Y C 2.164 178.085 175.900 0.034 0.000 1.137 266 Y CA 0.836 58.952 58.100 0.028 0.000 1.202 266 Y CB -0.263 38.219 38.460 0.037 0.000 0.990 266 Y HN 0.087 nan 8.280 nan 0.000 0.537 267 I N 0.207 120.888 120.570 0.186 0.000 2.127 267 I HA -0.314 3.856 4.170 -0.001 0.000 0.241 267 I C 2.172 178.274 176.117 -0.026 0.000 1.075 267 I CA 1.698 63.074 61.300 0.128 0.000 1.334 267 I CB -0.359 37.734 38.000 0.156 0.000 1.040 267 I HN 0.262 nan 8.210 nan 0.000 0.405 268 E N 0.265 120.448 120.200 -0.030 0.000 2.110 268 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 268 E C 2.250 178.807 176.600 -0.072 0.000 0.988 268 E CA 1.056 57.418 56.400 -0.063 0.000 0.804 268 E CB -0.017 29.649 29.700 -0.057 0.000 0.745 268 E HN 0.515 nan 8.360 nan 0.000 0.458 269 Q N 0.053 119.823 119.800 -0.049 0.000 2.061 269 Q HA -0.194 4.146 4.340 -0.001 0.000 0.204 269 Q C 2.329 178.305 176.000 -0.041 0.000 0.984 269 Q CA 1.382 57.166 55.803 -0.032 0.000 0.846 269 Q CB -0.237 28.511 28.738 0.017 0.000 0.902 269 Q HN 0.256 nan 8.270 nan 0.000 0.421 270 A N 1.180 123.979 122.820 -0.036 0.000 1.883 270 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 270 A C 2.073 179.543 177.584 -0.190 0.000 1.186 270 A CA 1.383 53.374 52.037 -0.075 0.000 0.624 270 A CB -0.799 18.178 19.000 -0.039 0.000 0.822 270 A HN 0.328 nan 8.150 nan 0.000 0.444 271 I N -0.748 119.651 120.570 -0.284 0.000 2.264 271 I HA -0.278 3.892 4.170 -0.001 0.000 0.248 271 I C 2.582 178.635 176.117 -0.108 0.000 1.111 271 I CA 1.832 63.003 61.300 -0.215 0.000 1.382 271 I CB -0.289 37.610 38.000 -0.169 0.000 1.060 271 I HN 0.527 nan 8.210 nan 0.000 0.418 272 E N 1.234 121.361 120.200 -0.120 0.000 2.046 272 E HA -0.200 4.149 4.350 -0.001 0.000 0.190 272 E C 2.159 178.648 176.600 -0.186 0.000 0.982 272 E CA 0.905 57.219 56.400 -0.143 0.000 0.800 272 E CB 0.165 29.805 29.700 -0.100 0.000 0.756 272 E HN 0.415 nan 8.360 nan 0.000 0.449 273 K N 0.507 120.825 120.400 -0.136 0.000 2.044 273 K HA -0.184 4.135 4.320 -0.001 0.000 0.210 273 K C 2.323 178.800 176.600 -0.204 0.000 1.049 273 K CA 1.243 57.452 56.287 -0.131 0.000 0.927 273 K CB -0.339 32.121 32.500 -0.065 0.000 0.713 273 K HN 0.208 nan 8.250 nan 0.000 0.443 274 L N 1.683 122.784 121.223 -0.204 0.000 2.079 274 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 274 L C 2.808 179.350 176.870 -0.547 0.000 1.081 274 L CA 1.580 56.267 54.840 -0.255 0.000 0.752 274 L CB -0.659 41.396 42.059 -0.007 0.000 0.896 274 L HN 0.341 nan 8.230 nan 0.000 0.433 275 S N -0.703 114.484 115.700 -0.856 0.000 2.423 275 S HA -0.192 4.277 4.470 -0.001 0.000 0.231 275 S C 1.907 176.072 174.600 -0.725 0.000 1.014 275 S CA 0.939 58.237 58.200 -1.502 0.000 0.965 275 S CB -0.145 62.415 63.200 -1.066 0.000 0.785 275 S HN 0.271 nan 8.310 nan 0.000 0.495 276 K N 0.719 120.859 120.400 -0.433 0.000 2.296 276 K HA 0.247 4.566 4.320 -0.001 0.000 0.200 276 K C 1.650 178.122 176.600 -0.214 0.000 1.048 276 K CA 0.528 56.657 56.287 -0.263 0.000 0.966 276 K CB 0.060 32.450 32.500 -0.184 0.000 0.754 276 K HN 0.287 nan 8.250 nan 0.000 0.466 277 R N -0.873 119.466 120.500 -0.269 0.000 2.696 277 R HA 0.092 4.432 4.340 -0.001 0.000 0.355 277 R C 0.656 176.810 176.300 -0.244 0.000 1.138 277 R CA -0.037 55.926 56.100 -0.229 0.000 1.059 277 R CB 0.072 30.233 30.300 -0.233 0.000 1.380 277 R HN 0.239 nan 8.270 nan 0.000 0.578 278 H N 0.664 119.582 119.070 -0.254 0.000 2.319 278 H HA -0.113 4.443 4.556 -0.001 0.000 0.299 278 H C 1.907 177.197 175.328 -0.065 0.000 1.092 278 H CA 2.352 58.345 56.048 -0.092 0.000 1.302 278 H CB 0.298 30.095 29.762 0.058 0.000 1.373 278 H HN 0.296 nan 8.280 nan 0.000 0.497 279 A N 0.377 123.172 122.820 -0.041 0.000 1.902 279 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 279 A C 2.242 179.743 177.584 -0.137 0.000 1.181 279 A CA 1.790 53.777 52.037 -0.083 0.000 0.623 279 A CB -0.405 18.589 19.000 -0.010 0.000 0.818 279 A HN 0.591 nan 8.150 nan 0.000 0.443 280 E N -0.685 119.451 120.200 -0.107 0.000 2.106 280 E HA -0.133 4.216 4.350 -0.001 0.000 0.192 280 E C 1.861 178.401 176.600 -0.100 0.000 0.984 280 E CA 1.303 57.647 56.400 -0.093 0.000 0.806 280 E CB -0.345 29.333 29.700 -0.037 0.000 0.750 280 E HN 0.807 nan 8.360 nan 0.000 0.458 281 H N -0.181 118.678 119.070 -0.351 0.000 2.276 281 H HA -0.061 4.494 4.556 -0.001 0.000 0.301 281 H C 2.001 176.876 175.328 -0.754 0.000 1.073 281 H CA 0.983 56.661 56.048 -0.616 0.000 1.311 281 H CB 0.049 29.343 29.762 -0.780 0.000 1.379 281 H HN 0.091 nan 8.280 nan 0.000 0.494 282 I N 1.442 121.698 120.570 -0.523 0.000 2.236 282 I HA -0.323 3.846 4.170 -0.001 0.000 0.249 282 I C 2.445 178.499 176.117 -0.105 0.000 1.102 282 I CA 1.439 62.560 61.300 -0.299 0.000 1.365 282 I CB -0.769 37.051 38.000 -0.300 0.000 1.051 282 I HN 0.263 nan 8.210 nan 0.000 0.420 283 K N 0.662 120.974 120.400 -0.146 0.000 2.097 283 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 283 K C 1.822 178.377 176.600 -0.075 0.000 1.049 283 K CA 0.875 57.088 56.287 -0.123 0.000 0.933 283 K CB 0.169 32.532 32.500 -0.228 0.000 0.717 283 K HN 0.219 nan 8.250 nan 0.000 0.442 284 L N -0.805 120.377 121.223 -0.069 0.000 2.077 284 L HA -0.059 4.281 4.340 -0.001 0.000 0.225 284 L C 1.032 178.093 176.870 0.319 0.000 1.117 284 L CA 0.877 55.827 54.840 0.184 0.000 2.064 284 L CB -1.086 41.071 42.059 0.163 0.000 1.738 284 L HN 0.290 nan 8.230 nan 0.000 0.927 285 Y N 0.461 120.790 120.300 0.048 0.000 4.808 285 Y HA -0.278 4.272 4.550 -0.001 0.000 0.212 285 Y C 0.880 176.810 175.900 0.050 0.000 1.003 285 Y CA 0.356 58.479 58.100 0.038 0.000 1.871 285 Y CB -1.439 37.036 38.460 0.025 0.000 1.610 285 Y HN 0.704 nan 8.280 nan 0.000 0.556 286 G N -0.166 108.752 108.800 0.197 0.000 2.906 286 G HA2 0.126 4.085 3.960 -0.001 0.000 0.686 286 G HA3 0.126 4.085 3.960 -0.001 0.000 0.686 286 G C -0.389 174.572 174.900 0.103 0.000 1.170 286 G CA -0.588 44.582 45.100 0.118 0.000 0.775 286 G HN 0.788 nan 8.290 nan 0.000 0.630 287 S N 0.656 116.400 115.700 0.072 0.000 2.617 287 S HA 0.526 4.995 4.470 -0.001 0.000 0.269 287 S C 0.670 175.267 174.600 -0.006 0.000 1.292 287 S CA 0.353 58.587 58.200 0.056 0.000 1.010 287 S CB 1.268 64.506 63.200 0.062 0.000 0.944 287 S HN 1.994 nan 8.310 nan 0.000 0.536 288 D N -0.378 120.034 120.400 0.020 0.000 2.764 288 D HA -0.228 4.412 4.640 -0.001 0.000 0.225 288 D C 0.385 176.688 176.300 0.004 0.000 1.190 288 D CA 0.867 54.879 54.000 0.020 0.000 0.612 288 D CB -1.683 39.141 40.800 0.040 0.000 1.024 288 D HN 0.539 nan 8.370 nan 0.000 0.411 289 N N 0.743 119.462 118.700 0.032 0.000 2.453 289 N HA -0.122 4.617 4.740 -0.001 0.000 0.183 289 N C 1.017 176.572 175.510 0.076 0.000 1.041 289 N CA 1.340 54.424 53.050 0.056 0.000 0.900 289 N CB -0.040 38.500 38.487 0.087 0.000 0.961 289 N HN 0.567 nan 8.380 nan 0.000 0.443 290 D N -0.215 120.230 120.400 0.075 0.000 2.263 290 D HA -0.195 4.445 4.640 -0.001 0.000 0.208 290 D C 1.339 177.690 176.300 0.086 0.000 0.971 290 D CA 0.974 55.022 54.000 0.080 0.000 0.867 290 D CB -0.672 40.173 40.800 0.075 0.000 0.929 290 D HN 0.487 nan 8.370 nan 0.000 0.492 291 M N -1.148 118.509 119.600 0.095 0.000 2.608 291 M HA 0.317 4.796 4.480 -0.001 0.000 0.224 291 M C 0.726 177.096 176.300 0.115 0.000 1.204 291 M CA -0.182 55.186 55.300 0.114 0.000 0.984 291 M CB -0.012 32.678 32.600 0.150 0.000 1.691 291 M HN -0.106 nan 8.290 nan 0.000 0.469 302 M N 2.667 122.345 119.600 0.129 0.000 2.319 302 M HA 0.006 4.486 4.480 -0.001 0.000 0.265 302 M C 1.883 178.349 176.300 0.276 0.000 1.068 302 M CA 2.049 57.457 55.300 0.180 0.000 1.118 302 M CB -1.281 31.391 32.600 0.121 0.000 1.395 302 M HN 0.918 nan 8.290 nan 0.000 0.435 303 T N -2.954 111.711 114.554 0.185 0.000 3.000 303 T HA 0.400 4.749 4.350 -0.001 0.000 0.248 303 T C 0.807 175.525 174.700 0.029 0.000 1.034 303 T CA 0.110 62.303 62.100 0.155 0.000 1.060 303 T CB 0.013 68.931 68.868 0.082 0.000 0.983 303 T HN 0.200 nan 8.240 nan 0.000 0.482 304 A N 1.382 124.183 122.820 -0.031 0.000 2.331 304 A HA 0.653 4.972 4.320 -0.001 0.000 0.283 304 A C -0.933 176.458 177.584 -0.322 0.000 1.142 304 A CA -0.697 51.262 52.037 -0.129 0.000 0.812 304 A CB 0.068 19.034 19.000 -0.056 0.000 1.074 304 A HN 0.546 nan 8.150 nan 0.000 0.497 305 F N 2.965 122.622 119.950 -0.488 0.000 2.444 305 F HA 0.586 5.113 4.527 -0.001 0.000 0.342 305 F C 0.372 176.064 175.800 -0.180 0.000 1.121 305 F CA 0.166 57.911 58.000 -0.425 0.000 0.997 305 F CB 1.551 40.272 39.000 -0.466 0.000 1.130 305 F HN 0.704 nan 8.300 nan 0.000 0.454 306 S N 3.547 118.998 115.700 -0.416 0.000 2.618 306 S HA 0.882 5.351 4.470 -0.001 0.000 0.277 306 S C -1.054 173.343 174.600 -0.339 0.000 1.138 306 S CA -0.331 57.757 58.200 -0.187 0.000 0.844 306 S CB 1.666 64.800 63.200 -0.111 0.000 1.127 306 S HN 1.009 nan 8.310 nan 0.000 0.474 307 S N -0.177 115.460 115.700 -0.106 0.000 2.556 307 S HA 0.973 5.443 4.470 -0.001 0.000 0.271 307 S C -0.264 174.315 174.600 -0.036 0.000 1.135 307 S CA -0.384 57.765 58.200 -0.085 0.000 0.858 307 S CB 1.133 64.333 63.200 0.001 0.000 1.114 307 S HN 2.197 nan 8.310 nan 0.000 0.468 308 G N 0.310 109.091 108.800 -0.032 0.000 2.519 308 G HA2 0.487 4.446 3.960 -0.001 0.000 0.292 308 G HA3 0.487 4.446 3.960 -0.001 0.000 0.292 308 G C -1.362 173.528 174.900 -0.017 0.000 1.507 308 G CA -0.511 44.576 45.100 -0.021 0.000 0.806 308 G HN 1.039 nan 8.290 nan 0.000 0.523 309 V N 1.182 121.087 119.914 -0.016 0.000 2.843 309 V HA 0.411 4.530 4.120 -0.001 0.000 0.305 309 V C 1.520 177.606 176.094 -0.013 0.000 1.065 309 V CA 0.890 63.180 62.300 -0.017 0.000 1.116 309 V CB 1.071 32.881 31.823 -0.021 0.000 0.968 309 V HN 2.526 nan 8.190 nan 0.000 0.487 310 A N 3.828 126.642 122.820 -0.010 0.000 1.999 310 A HA -0.202 4.118 4.320 -0.001 0.000 0.261 310 A C 0.345 177.927 177.584 -0.003 0.000 1.316 310 A CA 0.985 53.021 52.037 -0.002 0.000 0.752 310 A CB -1.401 17.596 19.000 -0.004 0.000 1.166 310 A HN 0.858 nan 8.150 nan 0.000 0.311 311 N N -0.046 118.653 118.700 -0.002 0.000 2.653 311 N HA 0.260 4.999 4.740 -0.001 0.000 0.261 311 N C 0.607 176.112 175.510 -0.009 0.000 1.216 311 N CA -0.551 52.492 53.050 -0.010 0.000 0.784 311 N CB 0.786 39.260 38.487 -0.022 0.000 1.327 311 N HN 0.502 nan 8.380 nan 0.000 0.539 312 R N 0.172 120.673 120.500 0.001 0.000 2.328 312 R HA 0.119 4.458 4.340 -0.001 0.000 0.200 312 R C 1.362 177.661 176.300 -0.002 0.000 0.983 312 R CA 0.647 56.754 56.100 0.012 0.000 1.062 312 R CB 0.303 30.620 30.300 0.028 0.000 0.956 312 R HN 0.373 nan 8.270 nan 0.000 0.479 313 G N 0.022 108.812 108.800 -0.018 0.000 2.833 313 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.210 313 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.210 313 G C 0.429 175.301 174.900 -0.047 0.000 1.139 313 G CA -0.198 44.887 45.100 -0.024 0.000 0.771 313 G HN 0.224 nan 8.290 nan 0.000 0.535 314 S N 0.241 115.901 115.700 -0.066 0.000 2.655 314 S HA 0.413 4.882 4.470 -0.001 0.000 0.265 314 S C 1.279 175.787 174.600 -0.153 0.000 1.240 314 S CA -0.070 58.060 58.200 -0.115 0.000 0.986 314 S CB 1.711 64.841 63.200 -0.116 0.000 0.985 314 S HN 0.001 nan 8.310 nan 0.000 0.562 315 S N -0.117 115.416 115.700 -0.278 0.000 2.371 315 S HA 0.162 4.631 4.470 -0.001 0.000 0.224 315 S C 0.639 175.103 174.600 -0.228 0.000 1.029 315 S CA 0.630 58.645 58.200 -0.307 0.000 0.978 315 S CB -0.273 62.536 63.200 -0.651 0.000 0.833 315 S HN 0.556 nan 8.310 nan 0.000 0.466 316 I N 1.453 121.862 120.570 -0.269 0.000 2.465 316 I HA 0.452 4.621 4.170 -0.001 0.000 0.291 316 I C -0.107 176.000 176.117 -0.018 0.000 1.014 316 I CA -0.439 60.833 61.300 -0.046 0.000 1.093 316 I CB 1.682 39.689 38.000 0.011 0.000 1.267 316 I HN 0.091 nan 8.210 nan 0.000 0.431 317 R N 6.787 127.322 120.500 0.058 0.000 2.480 317 R HA 0.635 4.974 4.340 -0.001 0.000 0.306 317 R C -1.390 174.957 176.300 0.078 0.000 0.958 317 R CA -0.567 55.557 56.100 0.041 0.000 0.861 317 R CB 1.606 31.922 30.300 0.027 0.000 1.171 317 R HN 0.596 nan 8.270 nan 0.000 0.445 318 I N 6.519 127.108 120.570 0.033 0.000 2.304 318 I HA 0.282 4.452 4.170 -0.001 0.000 0.291 318 I C -2.005 174.083 176.117 -0.049 0.000 1.018 318 I CA -2.538 58.760 61.300 -0.004 0.000 1.260 318 I CB 1.564 39.557 38.000 -0.012 0.000 1.390 318 I HN 0.397 nan 8.210 nan 0.000 0.475 319 P HA 0.006 nan 4.420 nan 0.000 0.262 319 P C 0.680 177.928 177.300 -0.086 0.000 1.182 319 P CA 0.027 63.072 63.100 -0.092 0.000 0.761 319 P CB 0.538 32.125 31.700 -0.188 0.000 0.795 320 R N 2.519 122.994 120.500 -0.041 0.000 2.103 320 R HA -0.175 4.164 4.340 -0.001 0.000 0.242 320 R C 1.789 178.056 176.300 -0.055 0.000 1.142 320 R CA 2.395 58.472 56.100 -0.038 0.000 0.960 320 R CB -0.552 29.738 30.300 -0.017 0.000 0.858 320 R HN 0.497 nan 8.270 nan 0.000 0.439 321 S N 0.174 115.842 115.700 -0.053 0.000 2.369 321 S HA -0.195 4.274 4.470 -0.001 0.000 0.225 321 S C 2.076 176.599 174.600 -0.129 0.000 1.043 321 S CA 1.790 59.950 58.200 -0.066 0.000 1.074 321 S CB -0.741 62.441 63.200 -0.030 0.000 0.962 321 S HN 0.159 nan 8.310 nan 0.000 0.433 322 V N 2.507 122.309 119.914 -0.188 0.000 2.255 322 V HA -0.267 3.853 4.120 -0.001 0.000 0.247 322 V C 2.846 178.836 176.094 -0.172 0.000 1.051 322 V CA 1.872 64.024 62.300 -0.246 0.000 1.018 322 V CB -1.489 30.134 31.823 -0.334 0.000 0.641 322 V HN 0.604 nan 8.190 nan 0.000 0.445 323 A N 0.181 122.930 122.820 -0.118 0.000 1.873 323 A HA -0.312 4.008 4.320 -0.001 0.000 0.218 323 A C 2.471 180.018 177.584 -0.061 0.000 1.193 323 A CA 3.295 55.290 52.037 -0.071 0.000 0.629 323 A CB -0.957 18.012 19.000 -0.051 0.000 0.826 323 A HN 0.562 nan 8.150 nan 0.000 0.447 324 K N -0.251 120.110 120.400 -0.064 0.000 2.152 324 K HA -0.125 4.195 4.320 -0.001 0.000 0.206 324 K C 1.707 178.276 176.600 -0.052 0.000 1.048 324 K CA 1.870 58.130 56.287 -0.046 0.000 0.933 324 K CB -0.652 31.826 32.500 -0.037 0.000 0.721 324 K HN 0.764 nan 8.250 nan 0.000 0.447 325 E N -2.093 118.038 120.200 -0.114 0.000 2.452 325 E HA 0.186 4.535 4.350 -0.001 0.000 0.197 325 E C 1.073 177.621 176.600 -0.088 0.000 1.022 325 E CA 0.319 56.625 56.400 -0.156 0.000 0.890 325 E CB 0.463 29.941 29.700 -0.370 0.000 0.918 325 E HN 0.665 nan 8.360 nan 0.000 0.496 326 G N 1.215 109.983 108.800 -0.053 0.000 2.176 326 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.253 326 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.253 326 G C -0.152 174.871 174.900 0.206 0.000 0.979 326 G CA 0.863 46.017 45.100 0.091 0.000 0.641 326 G HN 0.322 nan 8.290 nan 0.000 0.530 327 Y N -3.360 116.955 120.300 0.025 0.000 2.656 327 Y HA 0.730 5.279 4.550 -0.001 0.000 0.334 327 Y C 0.664 176.586 175.900 0.037 0.000 1.179 327 Y CA -0.536 57.589 58.100 0.043 0.000 1.050 327 Y CB 0.843 39.333 38.460 0.050 0.000 1.308 327 Y HN 1.526 nan 8.280 nan 0.000 0.456 328 G N 0.686 109.581 108.800 0.158 0.000 2.272 328 G HA2 0.283 4.242 3.960 -0.001 0.000 0.068 328 G HA3 0.283 4.242 3.960 -0.001 0.000 0.068 328 G C -1.688 173.332 174.900 0.201 0.000 1.073 328 G CA 0.025 45.194 45.100 0.115 0.000 1.154 328 G HN 1.544 nan 8.290 nan 0.000 0.429 329 Y N -0.603 119.753 120.300 0.094 0.000 2.689 329 Y HA 0.846 5.396 4.550 -0.000 0.000 0.333 329 Y C -0.687 175.309 175.900 0.159 0.000 1.190 329 Y CA -1.891 56.255 58.100 0.076 0.000 1.063 329 Y CB 0.933 39.390 38.460 -0.005 0.000 1.294 329 Y HN 1.161 nan 8.280 nan 0.000 0.466 330 F N -0.850 119.244 119.950 0.240 0.000 2.579 330 F HA 0.736 5.263 4.527 -0.000 0.000 0.324 330 F C -0.778 175.207 175.800 0.307 0.000 1.058 330 F CA -1.350 56.742 58.000 0.152 0.000 0.944 330 F CB 2.119 41.187 39.000 0.113 0.000 1.245 330 F HN 0.677 nan 8.300 nan 0.000 0.477 331 E N 1.617 122.037 120.200 0.367 0.000 2.114 331 E HA 0.117 4.466 4.350 -0.001 0.000 0.266 331 E C -1.577 175.171 176.600 0.247 0.000 0.896 331 E CA -0.694 55.858 56.400 0.253 0.000 0.750 331 E CB 0.774 30.604 29.700 0.216 0.000 1.121 331 E HN 0.674 nan 8.360 nan 0.000 0.413 332 D N 4.352 124.899 120.400 0.245 0.000 2.352 332 D HA 0.059 4.698 4.640 -0.001 0.000 0.245 332 D C 0.459 176.759 176.300 0.000 0.000 1.224 332 D CA -0.095 54.042 54.000 0.229 0.000 0.879 332 D CB 0.621 41.651 40.800 0.382 0.000 1.057 332 D HN 0.499 nan 8.370 nan 0.000 0.491 333 R N 3.161 123.576 120.500 -0.142 0.000 2.310 333 R HA 0.137 4.476 4.340 -0.001 0.000 0.202 333 R C 1.447 177.648 176.300 -0.164 0.000 0.933 333 R CA -0.034 55.772 56.100 -0.489 0.000 1.054 333 R CB 0.484 30.456 30.300 -0.547 0.000 0.985 333 R HN 0.312 nan 8.270 nan 0.000 0.489 334 R N 0.936 121.465 120.500 0.048 0.000 2.093 334 R HA 0.053 4.392 4.340 -0.001 0.000 0.224 334 R C -1.586 174.808 176.300 0.157 0.000 1.101 334 R CA 0.132 56.353 56.100 0.201 0.000 0.979 334 R CB -1.185 29.380 30.300 0.441 0.000 0.877 334 R HN 0.154 nan 8.270 nan 0.000 0.441 335 P HA 0.034 nan 4.420 nan 0.000 0.268 335 P C -0.879 176.381 177.300 -0.065 0.000 1.205 335 P CA 0.256 63.151 63.100 -0.341 0.000 0.771 335 P CB 1.054 32.363 31.700 -0.652 0.000 0.858 336 A N 2.317 125.126 122.820 -0.018 0.000 2.287 336 A HA 0.282 4.601 4.320 -0.001 0.000 0.273 336 A C 1.929 179.511 177.584 -0.003 0.000 1.091 336 A CA 0.158 52.208 52.037 0.021 0.000 0.817 336 A CB -0.108 18.912 19.000 0.033 0.000 1.069 336 A HN 0.499 nan 8.150 nan 0.000 0.492 337 S N 0.545 116.268 115.700 0.038 0.000 2.402 337 S HA -0.204 4.266 4.470 -0.001 0.000 0.233 337 S C 1.359 176.002 174.600 0.072 0.000 1.030 337 S CA 2.041 60.289 58.200 0.081 0.000 1.003 337 S CB -0.659 62.634 63.200 0.155 0.000 0.813 337 S HN 0.909 nan 8.310 nan 0.000 0.477 338 N N 0.832 119.555 118.700 0.040 0.000 2.362 338 N HA 0.090 4.830 4.740 -0.001 0.000 0.204 338 N C 0.122 175.587 175.510 -0.074 0.000 1.166 338 N CA -0.270 52.777 53.050 -0.006 0.000 0.831 338 N CB -0.725 37.784 38.487 0.037 0.000 1.008 338 N HN 0.349 nan 8.380 nan 0.000 0.472 339 I N 1.418 121.926 120.570 -0.105 0.000 2.836 339 I HA 0.058 4.228 4.170 -0.001 0.000 0.285 339 I C -0.032 175.994 176.117 -0.151 0.000 1.174 339 I CA -1.016 60.231 61.300 -0.089 0.000 1.405 339 I CB 0.455 38.372 38.000 -0.138 0.000 1.385 339 I HN 0.084 nan 8.210 nan 0.000 0.594 340 D N 8.687 129.092 120.400 0.008 0.000 2.339 340 D HA 0.229 4.868 4.640 -0.001 0.000 0.241 340 D C -1.738 174.552 176.300 -0.016 0.000 1.183 340 D CA -2.174 51.878 54.000 0.087 0.000 0.859 340 D CB 1.375 42.419 40.800 0.408 0.000 1.067 340 D HN 0.294 nan 8.370 nan 0.000 0.484 341 P HA -0.228 nan 4.420 nan 0.000 0.217 341 P C 0.989 178.230 177.300 -0.098 0.000 1.148 341 P CA 1.153 64.067 63.100 -0.310 0.000 0.834 341 P CB 0.090 31.466 31.700 -0.540 0.000 0.783 342 Y N -0.012 120.409 120.300 0.201 0.000 2.128 342 Y HA -0.144 4.405 4.550 -0.001 0.000 0.284 342 Y C 2.806 178.822 175.900 0.194 0.000 1.154 342 Y CA 0.710 58.964 58.100 0.257 0.000 1.149 342 Y CB -1.691 36.975 38.460 0.343 0.000 0.976 342 Y HN -0.148 nan 8.280 nan 0.000 0.505 343 L N -1.455 119.981 121.223 0.355 0.000 2.027 343 L HA -0.192 4.147 4.340 -0.001 0.000 0.206 343 L C 2.359 179.303 176.870 0.123 0.000 1.074 343 L CA 0.975 55.956 54.840 0.235 0.000 0.745 343 L CB -0.883 41.349 42.059 0.289 0.000 0.898 343 L HN 0.081 nan 8.230 nan 0.000 0.433 344 V N 0.160 120.111 119.914 0.062 0.000 2.237 344 V HA -0.292 3.827 4.120 -0.001 0.000 0.245 344 V C 2.784 178.839 176.094 -0.066 0.000 1.046 344 V CA 2.506 64.797 62.300 -0.016 0.000 1.007 344 V CB -0.801 30.910 31.823 -0.188 0.000 0.638 344 V HN 0.678 nan 8.190 nan 0.000 0.445 345 T N -1.745 112.697 114.554 -0.187 0.000 2.833 345 T HA -0.079 4.271 4.350 -0.001 0.000 0.269 345 T C 1.921 176.675 174.700 0.090 0.000 1.054 345 T CA 1.451 63.306 62.100 -0.408 0.000 1.135 345 T CB -0.832 67.556 68.868 -0.800 0.000 0.869 345 T HN 0.482 nan 8.240 nan 0.000 0.466 346 G N 1.489 110.343 108.800 0.090 0.000 2.511 346 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.216 346 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.216 346 G C 1.481 176.347 174.900 -0.057 0.000 1.218 346 G CA 0.724 45.776 45.100 -0.080 0.000 0.788 346 G HN 0.537 nan 8.290 nan 0.000 0.560 347 I N 0.125 120.680 120.570 -0.026 0.000 2.493 347 I HA -0.087 4.082 4.170 -0.001 0.000 0.254 347 I C 2.621 178.759 176.117 0.036 0.000 1.160 347 I CA 1.194 62.463 61.300 -0.051 0.000 1.445 347 I CB 0.036 37.920 38.000 -0.192 0.000 1.086 347 I HN 0.291 nan 8.210 nan 0.000 0.433 348 M N 0.134 119.798 119.600 0.106 0.000 2.086 348 M HA -0.269 4.211 4.480 -0.001 0.000 0.261 348 M C 2.524 179.031 176.300 0.344 0.000 1.067 348 M CA 2.153 57.659 55.300 0.344 0.000 1.116 348 M CB -0.789 32.088 32.600 0.462 0.000 1.348 348 M HN 0.458 nan 8.290 nan 0.000 0.407 349 C N 0.571 120.057 119.300 0.309 0.000 2.432 349 C HA -0.169 4.290 4.460 -0.001 0.000 0.277 349 C C 2.664 177.659 174.990 0.008 0.000 1.249 349 C CA 1.798 60.928 59.018 0.186 0.000 1.725 349 C CB -1.324 26.511 27.740 0.160 0.000 2.028 349 C HN 0.802 nan 8.230 nan 0.000 0.477 350 E N 0.142 120.355 120.200 0.021 0.000 2.070 350 E HA -0.287 4.062 4.350 -0.001 0.000 0.197 350 E C 2.007 178.638 176.600 0.052 0.000 1.004 350 E CA 2.460 58.876 56.400 0.027 0.000 0.805 350 E CB -0.371 29.349 29.700 0.033 0.000 0.744 350 E HN 0.792 nan 8.360 nan 0.000 0.451 351 T N -2.293 112.336 114.554 0.125 0.000 3.051 351 T HA 0.098 4.447 4.350 -0.001 0.000 0.255 351 T C 1.795 176.543 174.700 0.080 0.000 1.085 351 T CA 0.626 62.791 62.100 0.109 0.000 1.109 351 T CB 0.303 69.261 68.868 0.149 0.000 0.921 351 T HN 0.068 nan 8.240 nan 0.000 0.488 352 V N 0.418 120.402 119.914 0.116 0.000 2.500 352 V HA 0.032 4.152 4.120 -0.001 0.000 0.243 352 V C 2.765 178.871 176.094 0.019 0.000 1.039 352 V CA 1.212 63.578 62.300 0.109 0.000 1.053 352 V CB -0.299 31.662 31.823 0.230 0.000 0.695 352 V HN 0.642 nan 8.190 nan 0.000 0.463 353 C N -0.424 118.812 119.300 -0.108 0.000 2.611 353 C HA 0.623 5.082 4.460 -0.001 0.000 0.282 353 C C 1.182 176.015 174.990 -0.263 0.000 1.321 353 C CA 0.290 59.116 59.018 -0.320 0.000 1.747 353 C CB -0.494 26.776 27.740 -0.784 0.000 2.124 353 C HN 0.751 nan 8.230 nan 0.000 0.531 354 G N 0.154 108.865 108.800 -0.148 0.000 2.653 354 G HA2 0.457 4.416 3.960 -0.001 0.000 0.656 354 G HA3 0.457 4.416 3.960 -0.001 0.000 0.656 354 G C -0.565 174.448 174.900 0.189 0.000 1.419 354 G CA -0.424 44.728 45.100 0.087 0.000 0.862 354 G HN 0.611 nan 8.290 nan 0.000 0.639 355 A N 0.992 123.884 122.820 0.120 0.000 2.387 355 A HA 0.815 5.134 4.320 -0.001 0.000 0.251 355 A C 0.559 178.208 177.584 0.108 0.000 1.113 355 A CA 0.339 52.436 52.037 0.100 0.000 0.794 355 A CB 0.271 19.303 19.000 0.053 0.000 1.069 355 A HN 1.397 nan 8.150 nan 0.000 0.506 356 I N -0.566 120.043 120.570 0.065 0.000 2.722 356 I HA 0.225 4.394 4.170 -0.001 0.000 0.295 356 I C 0.217 176.346 176.117 0.020 0.000 1.161 356 I CA -0.609 60.712 61.300 0.035 0.000 1.032 356 I CB 2.356 40.368 38.000 0.020 0.000 1.244 356 I HN 0.894 nan 8.210 nan 0.000 0.421 357 D N 2.700 123.107 120.400 0.012 0.000 2.317 357 D HA -0.146 4.493 4.640 -0.001 0.000 0.211 357 D C 1.095 177.400 176.300 0.009 0.000 0.966 357 D CA 0.830 54.836 54.000 0.010 0.000 0.876 357 D CB -0.039 40.765 40.800 0.008 0.000 0.927 357 D HN 0.557 nan 8.370 nan 0.000 0.519 358 N N 1.169 119.873 118.700 0.006 0.000 2.409 358 N HA -0.018 4.721 4.740 -0.001 0.000 0.179 358 N C -0.309 175.206 175.510 0.008 0.000 1.032 358 N CA 0.687 53.741 53.050 0.007 0.000 0.898 358 N CB 0.336 38.822 38.487 -0.002 0.000 0.971 358 N HN 0.270 nan 8.380 nan 0.000 0.441 359 A N -0.835 121.988 122.820 0.006 0.000 2.589 359 A HA 0.448 4.767 4.320 -0.001 0.000 0.296 359 A C -1.994 175.593 177.584 0.004 0.000 1.062 359 A CA -0.766 51.273 52.037 0.003 0.000 0.686 359 A CB 1.246 20.237 19.000 -0.014 0.000 1.282 359 A HN 0.157 nan 8.150 nan 0.000 0.404 360 D N 2.658 123.059 120.400 0.002 0.000 2.469 360 D HA 0.391 5.030 4.640 -0.001 0.000 0.251 360 D C 0.859 177.152 176.300 -0.012 0.000 1.173 360 D CA -0.531 53.467 54.000 -0.004 0.000 0.882 360 D CB 0.891 41.688 40.800 -0.004 0.000 1.129 360 D HN 0.261 nan 8.370 nan 0.000 0.549 361 M N 1.513 121.102 119.600 -0.019 0.000 2.065 361 M HA -0.137 4.342 4.480 -0.001 0.000 0.259 361 M C 2.151 178.422 176.300 -0.048 0.000 1.069 361 M CA 1.516 56.801 55.300 -0.026 0.000 1.110 361 M CB -1.513 31.068 32.600 -0.031 0.000 1.328 361 M HN 0.559 nan 8.290 nan 0.000 0.405 362 T N -0.223 114.282 114.554 -0.082 0.000 2.833 362 T HA -0.152 4.197 4.350 -0.001 0.000 0.269 362 T C 1.863 176.476 174.700 -0.145 0.000 1.054 362 T CA 1.413 63.409 62.100 -0.173 0.000 1.135 362 T CB 0.036 68.806 68.868 -0.162 0.000 0.869 362 T HN 0.376 nan 8.240 nan 0.000 0.466 363 K N 0.467 120.832 120.400 -0.057 0.000 2.097 363 K HA -0.024 4.295 4.320 -0.001 0.000 0.205 363 K C 1.164 177.791 176.600 0.045 0.000 1.050 363 K CA 0.857 57.139 56.287 -0.010 0.000 0.938 363 K CB -0.189 32.309 32.500 -0.002 0.000 0.718 363 K HN 0.371 nan 8.250 nan 0.000 0.442 364 E N 0.773 120.991 120.200 0.030 0.000 1.943 364 E HA -0.110 4.239 4.350 -0.001 0.000 0.254 364 E C -1.335 175.338 176.600 0.122 0.000 1.239 364 E CA 0.507 56.913 56.400 0.009 0.000 1.027 364 E CB -0.533 29.138 29.700 -0.049 0.000 1.087 364 E HN 0.032 nan 8.360 nan 0.000 0.437 365 F N 2.727 122.573 119.950 -0.174 0.000 3.457 365 F HA 0.110 4.637 4.527 -0.001 0.000 0.429 365 F C -0.676 175.071 175.800 -0.089 0.000 1.029 365 F CA -0.573 57.347 58.000 -0.133 0.000 1.385 365 F CB 0.287 39.234 39.000 -0.087 0.000 2.701 365 F HN 0.380 nan 8.300 nan 0.000 0.714 366 E N 0.000 120.158 120.200 -0.070 0.000 2.725 366 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 366 E CA 0.000 56.345 56.400 -0.091 0.000 0.976 366 E CB 0.000 29.660 29.700 -0.066 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440