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_D 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 0.000 176.305 176.300 0.008 0.000 0.893 21 R CA 0.000 56.106 56.100 0.010 0.000 0.921 21 R CB 0.000 30.305 30.300 0.008 0.000 0.687 22 G N 0.219 109.025 108.800 0.010 0.000 2.258 22 G HA2 -0.312 3.648 3.960 0.001 0.000 0.233 22 G HA3 -0.312 3.648 3.960 0.001 0.000 0.233 22 G C 0.254 175.158 174.900 0.008 0.000 1.006 22 G CA 0.222 45.327 45.100 0.008 0.000 0.620 22 G HN 0.352 nan 8.290 nan 0.000 0.511 23 R N -0.326 120.179 120.500 0.009 0.000 2.549 23 R HA 0.760 5.100 4.340 0.001 0.000 0.259 23 R C -0.254 176.057 176.300 0.018 0.000 1.095 23 R CA -0.678 55.427 56.100 0.007 0.000 1.148 23 R CB 0.733 31.034 30.300 0.002 0.000 1.181 23 R HN 0.144 nan 8.270 nan 0.000 0.571 24 I N 1.522 122.102 120.570 0.017 0.000 2.569 24 I HA 0.380 4.551 4.170 0.001 0.000 0.296 24 I C -0.371 175.770 176.117 0.041 0.000 1.028 24 I CA -0.995 60.325 61.300 0.033 0.000 1.082 24 I CB 1.933 39.949 38.000 0.027 0.000 1.264 24 I HN 0.473 nan 8.210 nan 0.000 0.429 25 I N 4.525 125.137 120.570 0.070 0.000 2.354 25 I HA 0.588 4.759 4.170 0.001 0.000 0.292 25 I C 0.119 176.314 176.117 0.130 0.000 0.989 25 I CA -0.694 60.660 61.300 0.090 0.000 1.188 25 I CB 1.768 39.830 38.000 0.104 0.000 1.342 25 I HN 0.602 nan 8.210 nan 0.000 0.457 26 A N 4.908 127.816 122.820 0.148 0.000 2.273 26 A HA 0.534 4.854 4.320 0.001 0.000 0.315 26 A C -0.471 177.319 177.584 0.342 0.000 1.256 26 A CA -0.489 51.682 52.037 0.224 0.000 0.851 26 A CB 0.813 19.956 19.000 0.238 0.000 1.172 26 A HN 0.696 nan 8.150 nan 0.000 0.508 27 E N 1.872 122.262 120.200 0.316 0.000 2.194 27 E HA 0.406 4.757 4.350 0.001 0.000 0.284 27 E C -1.517 175.307 176.600 0.373 0.000 1.035 27 E CA 0.009 56.617 56.400 0.348 0.000 0.836 27 E CB 0.180 30.037 29.700 0.262 0.000 1.070 27 E HN 0.489 nan 8.360 nan 0.000 0.401 28 Y N 3.133 123.616 120.300 0.306 0.000 2.336 28 Y HA 0.317 4.868 4.550 0.001 0.000 0.335 28 Y C -0.148 175.878 175.900 0.210 0.000 1.046 28 Y CA -0.613 57.684 58.100 0.328 0.000 1.198 28 Y CB 1.025 39.816 38.460 0.551 0.000 1.182 28 Y HN 0.236 nan 8.280 nan 0.000 0.502 29 V N 4.983 124.973 119.914 0.126 0.000 2.495 29 V HA 0.479 4.600 4.120 0.001 0.000 0.298 29 V C -0.725 175.408 176.094 0.065 0.000 1.031 29 V CA -0.981 61.233 62.300 -0.144 0.000 0.871 29 V CB 0.905 32.425 31.823 -0.506 0.000 0.988 29 V HN 0.845 nan 8.190 nan 0.000 0.432 30 W N 4.282 125.434 121.300 -0.247 0.000 3.038 30 W HA 0.871 5.532 4.660 0.001 0.000 0.347 30 W C -1.726 174.572 176.519 -0.369 0.000 1.219 30 W CA -1.215 55.968 57.345 -0.270 0.000 1.142 30 W CB 1.012 30.331 29.460 -0.234 0.000 1.484 30 W HN 0.361 nan 8.180 nan 0.000 0.586 31 I N 3.115 123.553 120.570 -0.220 0.000 2.412 31 I HA 0.230 4.400 4.170 0.001 0.000 0.296 31 I C -0.051 175.928 176.117 -0.230 0.000 0.987 31 I CA -0.757 60.269 61.300 -0.456 0.000 1.180 31 I CB 1.083 38.670 38.000 -0.688 0.000 1.340 31 I HN 0.520 nan 8.210 nan 0.000 0.455 32 D N 4.185 124.376 120.400 -0.348 0.000 2.567 32 D HA 0.203 4.843 4.640 0.001 0.000 0.275 32 D C 0.933 176.864 176.300 -0.614 0.000 1.195 32 D CA -0.658 53.156 54.000 -0.310 0.000 1.087 32 D CB 0.830 41.442 40.800 -0.312 0.000 1.165 32 D HN 0.564 nan 8.370 nan 0.000 0.609 33 G N -1.697 106.625 108.800 -0.797 0.000 3.233 33 G HA2 0.200 4.161 3.960 0.001 0.000 0.227 33 G HA3 0.200 4.161 3.960 0.001 0.000 0.227 33 G C 0.712 175.112 174.900 -0.834 0.000 1.175 33 G CA 0.774 44.877 45.100 -1.661 0.000 0.781 33 G HN 0.754 nan 8.290 nan 0.000 0.542 34 T N -3.520 110.749 114.554 -0.475 0.000 2.780 34 T HA 0.534 4.885 4.350 0.001 0.000 0.263 34 T C 1.230 175.814 174.700 -0.195 0.000 0.993 34 T CA 0.189 62.143 62.100 -0.244 0.000 1.010 34 T CB 1.555 70.325 68.868 -0.164 0.000 1.642 34 T HN 0.069 nan 8.240 nan 0.000 0.587 35 G N 0.595 109.345 108.800 -0.082 0.000 3.702 35 G HA2 0.402 4.363 3.960 0.001 0.000 0.288 35 G HA3 0.402 4.363 3.960 0.001 0.000 0.288 35 G C -0.358 174.548 174.900 0.011 0.000 1.193 35 G CA -0.597 44.502 45.100 -0.001 0.000 0.952 35 G HN 0.661 nan 8.290 nan 0.000 0.544 36 N N -0.672 117.958 118.700 -0.116 0.000 2.453 36 N HA 0.618 5.358 4.740 0.001 0.000 0.290 36 N C -0.754 174.585 175.510 -0.285 0.000 1.250 36 N CA -0.827 52.122 53.050 -0.168 0.000 0.815 36 N CB 1.693 40.039 38.487 -0.234 0.000 1.381 36 N HN -0.201 nan 8.380 nan 0.000 0.510 37 L N 1.058 122.103 121.223 -0.296 0.000 2.399 37 L HA 0.526 4.866 4.340 0.001 0.000 0.266 37 L C 0.351 176.886 176.870 -0.558 0.000 1.114 37 L CA -0.106 54.502 54.840 -0.386 0.000 0.804 37 L CB 0.331 42.313 42.059 -0.128 0.000 1.146 37 L HN 0.497 nan 8.230 nan 0.000 0.451 38 R N 0.983 120.916 120.500 -0.944 0.000 2.837 38 R HA 0.728 5.069 4.340 0.001 0.000 0.271 38 R C -0.825 174.667 176.300 -1.347 0.000 0.993 38 R CA -0.639 54.748 56.100 -1.188 0.000 0.931 38 R CB 2.258 31.576 30.300 -1.637 0.000 1.206 38 R HN 0.780 nan 8.270 nan 0.000 0.474 39 S N 0.236 115.425 115.700 -0.852 0.000 2.547 39 S HA 0.661 5.132 4.470 0.001 0.000 0.270 39 S C -1.215 173.336 174.600 -0.081 0.000 1.150 39 S CA -0.985 56.965 58.200 -0.418 0.000 0.850 39 S CB 2.602 65.699 63.200 -0.172 0.000 1.118 39 S HN 0.626 nan 8.310 nan 0.000 0.461 40 K N 0.485 120.993 120.400 0.179 0.000 2.509 40 K HA 0.816 5.137 4.320 0.001 0.000 0.266 40 K C -0.336 176.506 176.600 0.403 0.000 0.987 40 K CA -1.188 55.229 56.287 0.216 0.000 0.868 40 K CB 1.628 34.194 32.500 0.111 0.000 1.421 40 K HN 0.850 nan 8.250 nan 0.000 0.444 41 G N 0.837 109.862 108.800 0.376 0.000 2.448 41 G HA2 0.666 4.627 3.960 0.001 0.000 0.324 41 G HA3 0.666 4.627 3.960 0.001 0.000 0.324 41 G C -1.191 173.883 174.900 0.291 0.000 1.203 41 G CA -1.063 44.250 45.100 0.355 0.000 0.954 41 G HN 0.716 nan 8.290 nan 0.000 0.480 42 R N -0.149 120.406 120.500 0.092 0.000 2.673 42 R HA 0.625 4.965 4.340 0.001 0.000 0.281 42 R C -0.904 175.349 176.300 -0.079 0.000 0.991 42 R CA -0.731 55.287 56.100 -0.136 0.000 0.896 42 R CB 1.260 31.155 30.300 -0.676 0.000 1.201 42 R HN 0.357 nan 8.270 nan 0.000 0.457 43 T N 3.518 118.029 114.554 -0.072 0.000 2.919 43 T HA 0.311 4.662 4.350 0.001 0.000 0.302 43 T C 0.155 174.807 174.700 -0.080 0.000 1.031 43 T CA -0.233 61.840 62.100 -0.045 0.000 1.127 43 T CB 0.456 69.307 68.868 -0.029 0.000 0.952 43 T HN 0.296 nan 8.240 nan 0.000 0.540 44 L N 2.635 123.829 121.223 -0.049 0.000 2.354 44 L HA 0.463 4.803 4.340 0.001 0.000 0.269 44 L C 1.228 178.076 176.870 -0.037 0.000 1.005 44 L CA -1.202 53.604 54.840 -0.058 0.000 0.819 44 L CB 1.764 43.794 42.059 -0.048 0.000 1.311 44 L HN 0.462 nan 8.230 nan 0.000 0.423 45 K N 1.094 121.469 120.400 -0.041 0.000 2.148 45 K HA -0.045 4.276 4.320 0.001 0.000 0.204 45 K C 0.353 176.941 176.600 -0.020 0.000 1.050 45 K CA 1.151 57.421 56.287 -0.029 0.000 0.942 45 K CB 0.068 32.549 32.500 -0.032 0.000 0.724 45 K HN 0.521 nan 8.250 nan 0.000 0.446 46 K N 0.459 120.846 120.400 -0.022 0.000 2.532 46 K HA 0.189 4.509 4.320 0.001 0.000 0.265 46 K C -0.782 175.810 176.600 -0.013 0.000 0.948 46 K CA -0.782 55.497 56.287 -0.015 0.000 0.842 46 K CB 2.165 34.654 32.500 -0.018 0.000 1.392 46 K HN -0.205 nan 8.250 nan 0.000 0.436 47 R N 3.035 123.534 120.500 -0.002 0.000 2.566 47 R HA -0.008 4.332 4.340 0.001 0.000 0.273 47 R C -0.277 176.015 176.300 -0.014 0.000 0.981 47 R CA 0.040 56.143 56.100 0.005 0.000 1.091 47 R CB 0.225 30.536 30.300 0.018 0.000 0.924 47 R HN 0.454 nan 8.270 nan 0.000 0.411 48 I N 4.273 124.828 120.570 -0.025 0.000 2.396 48 I HA 0.083 4.254 4.170 0.001 0.000 0.292 48 I C 1.320 177.426 176.117 -0.018 0.000 0.999 48 I CA 0.038 61.284 61.300 -0.091 0.000 1.310 48 I CB 1.553 39.396 38.000 -0.263 0.000 1.404 48 I HN 0.817 nan 8.210 nan 0.000 0.496 49 T N -0.165 114.378 114.554 -0.018 0.000 3.058 49 T HA 0.212 4.562 4.350 0.001 0.000 0.278 49 T C 0.359 175.117 174.700 0.096 0.000 0.974 49 T CA -0.185 61.954 62.100 0.064 0.000 0.893 49 T CB 0.141 69.030 68.868 0.035 0.000 1.138 49 T HN 0.611 nan 8.240 nan 0.000 0.529 50 S N 0.259 115.971 115.700 0.019 0.000 2.543 50 S HA 0.464 4.935 4.470 0.001 0.000 0.274 50 S C 0.656 175.224 174.600 -0.054 0.000 1.149 50 S CA -0.967 57.275 58.200 0.069 0.000 0.866 50 S CB 0.550 63.776 63.200 0.043 0.000 1.111 50 S HN 0.151 nan 8.310 nan 0.000 0.457 51 I N 0.881 121.491 120.570 0.065 0.000 2.300 51 I HA -0.194 3.976 4.170 0.001 0.000 0.252 51 I C 1.601 177.682 176.117 -0.059 0.000 1.119 51 I CA 1.397 62.687 61.300 -0.017 0.000 1.384 51 I CB -0.706 37.349 38.000 0.091 0.000 1.062 51 I HN 0.634 nan 8.210 nan 0.000 0.426 52 D N 1.117 121.500 120.400 -0.028 0.000 2.221 52 D HA -0.185 4.455 4.640 0.001 0.000 0.204 52 D C 2.179 178.452 176.300 -0.045 0.000 0.982 52 D CA 1.227 55.212 54.000 -0.026 0.000 0.857 52 D CB -0.191 40.601 40.800 -0.013 0.000 0.934 52 D HN 0.579 nan 8.370 nan 0.000 0.475 53 Q N -0.255 119.499 119.800 -0.077 0.000 2.389 53 Q HA 0.098 4.439 4.340 0.001 0.000 0.204 53 Q C 0.476 176.426 176.000 -0.084 0.000 0.944 53 Q CA 0.128 55.883 55.803 -0.081 0.000 0.908 53 Q CB 0.355 29.033 28.738 -0.099 0.000 1.002 53 Q HN 0.256 nan 8.270 nan 0.000 0.493 54 L N 3.618 124.781 121.223 -0.099 0.000 2.313 54 L HA 0.235 4.575 4.340 0.001 0.000 0.282 54 L C -1.947 174.944 176.870 0.035 0.000 1.092 54 L CA -1.891 52.922 54.840 -0.045 0.000 0.831 54 L CB 0.176 42.175 42.059 -0.099 0.000 1.159 54 L HN -0.036 nan 8.230 nan 0.000 0.442 55 P HA 0.107 nan 4.420 nan 0.000 0.274 55 P C -0.341 177.050 177.300 0.152 0.000 1.231 55 P CA -0.436 62.692 63.100 0.048 0.000 0.790 55 P CB 0.877 32.542 31.700 -0.058 0.000 0.951 56 E N 0.176 120.453 120.200 0.128 0.000 2.428 56 E HA 0.100 4.450 4.350 0.001 0.000 0.257 56 E C -0.725 176.033 176.600 0.264 0.000 1.197 56 E CA 0.429 56.954 56.400 0.209 0.000 0.974 56 E CB 0.331 30.126 29.700 0.159 0.000 0.976 56 E HN 0.427 nan 8.360 nan 0.000 0.463 57 W N 0.666 121.991 121.300 0.042 0.000 2.871 57 W HA 0.269 4.929 4.660 0.001 0.000 0.416 57 W C -1.480 174.957 176.519 -0.136 0.000 1.108 57 W CA -0.407 56.871 57.345 -0.112 0.000 1.179 57 W CB 0.466 29.716 29.460 -0.350 0.000 1.479 57 W HN 0.696 nan 8.180 nan 0.000 0.598 58 N N 0.614 119.091 118.700 -0.371 0.000 3.116 58 N HA 0.601 5.342 4.740 0.001 0.000 0.244 58 N C -1.514 173.589 175.510 -0.678 0.000 1.485 58 N CA -0.378 52.309 53.050 -0.605 0.000 0.884 58 N CB 2.587 40.594 38.487 -0.800 0.000 1.415 58 N HN 0.474 nan 8.380 nan 0.000 0.524 59 F N -2.173 117.346 119.950 -0.720 0.000 2.831 59 F HA 0.463 4.991 4.527 0.001 0.000 0.318 59 F C -1.437 174.138 175.800 -0.375 0.000 1.174 59 F CA -1.077 56.582 58.000 -0.568 0.000 0.918 59 F CB 0.750 39.367 39.000 -0.638 0.000 1.364 59 F HN 0.289 nan 8.300 nan 0.000 0.475 60 D N 0.974 121.344 120.400 -0.050 0.000 2.422 60 D HA 0.257 4.898 4.640 0.001 0.000 0.227 60 D C 1.281 177.584 176.300 0.005 0.000 1.190 60 D CA 0.283 54.221 54.000 -0.103 0.000 0.905 60 D CB 1.118 41.907 40.800 -0.018 0.000 1.034 60 D HN 0.871 nan 8.370 nan 0.000 0.507 61 G N 2.366 111.000 108.800 -0.277 0.000 2.501 61 G HA2 -0.266 3.694 3.960 0.001 0.000 0.220 61 G HA3 -0.266 3.694 3.960 0.001 0.000 0.220 61 G C 1.432 176.355 174.900 0.038 0.000 1.114 61 G CA 1.046 46.097 45.100 -0.081 0.000 0.757 61 G HN 0.540 nan 8.290 nan 0.000 0.559 62 S N -0.122 115.570 115.700 -0.013 0.000 2.461 62 S HA 0.049 4.519 4.470 0.001 0.000 0.228 62 S C 2.093 176.706 174.600 0.022 0.000 1.005 62 S CA 1.223 59.419 58.200 -0.006 0.000 0.942 62 S CB -0.047 63.135 63.200 -0.030 0.000 0.776 62 S HN 0.137 nan 8.310 nan 0.000 0.514 63 S N 1.362 117.093 115.700 0.052 0.000 2.593 63 S HA 0.106 4.576 4.470 0.001 0.000 0.217 63 S C 1.347 175.972 174.600 0.043 0.000 0.966 63 S CA 0.723 58.949 58.200 0.044 0.000 0.914 63 S CB 0.169 63.399 63.200 0.050 0.000 0.776 63 S HN 0.908 nan 8.310 nan 0.000 0.523 64 T N -1.594 113.007 114.554 0.078 0.000 3.209 64 T HA 0.267 4.617 4.350 0.001 0.000 0.295 64 T C 0.238 174.921 174.700 -0.029 0.000 0.977 64 T CA -0.335 61.784 62.100 0.033 0.000 0.922 64 T CB -0.211 68.734 68.868 0.128 0.000 1.152 64 T HN 0.118 nan 8.240 nan 0.000 0.527 65 N N 1.642 120.339 118.700 -0.006 0.000 2.780 65 N HA -0.169 4.571 4.740 0.001 0.000 0.247 65 N C 0.274 175.798 175.510 0.022 0.000 1.076 65 N CA 1.018 54.056 53.050 -0.020 0.000 0.688 65 N CB -1.391 37.043 38.487 -0.088 0.000 0.957 65 N HN 0.834 nan 8.380 nan 0.000 0.551 66 Q N -1.835 118.027 119.800 0.103 0.000 2.143 66 Q HA 0.472 4.812 4.340 0.001 0.000 0.242 66 Q C 0.112 176.180 176.000 0.113 0.000 0.790 66 Q CA 0.577 56.511 55.803 0.218 0.000 0.954 66 Q CB 1.142 30.018 28.738 0.231 0.000 1.155 66 Q HN 0.440 nan 8.270 nan 0.000 0.474 67 A N 0.841 123.677 122.820 0.026 0.000 2.569 67 A HA 0.613 4.934 4.320 0.001 0.000 0.290 67 A C -2.464 175.062 177.584 -0.096 0.000 1.136 67 A CA -1.100 50.899 52.037 -0.063 0.000 0.710 67 A CB 0.934 19.860 19.000 -0.124 0.000 1.303 67 A HN -0.136 nan 8.150 nan 0.000 0.413 68 P HA 0.256 nan 4.420 nan 0.000 0.245 68 P C 0.686 177.847 177.300 -0.232 0.000 1.199 68 P CA 1.186 64.130 63.100 -0.260 0.000 0.807 68 P CB 0.743 32.137 31.700 -0.511 0.000 1.002 69 G N -0.060 108.600 108.800 -0.234 0.000 2.155 69 G HA2 -0.068 3.892 3.960 0.001 0.000 0.135 69 G HA3 -0.068 3.892 3.960 0.001 0.000 0.135 69 G C -0.180 174.762 174.900 0.070 0.000 1.023 69 G CA -0.112 44.964 45.100 -0.041 0.000 0.688 69 G HN 0.673 nan 8.290 nan 0.000 0.499 74 I N 2.198 122.293 120.570 -0.792 0.000 2.707 74 I HA 0.490 4.661 4.170 0.001 0.000 0.309 74 I C -0.449 175.153 176.117 -0.859 0.000 1.001 74 I CA -0.635 60.229 61.300 -0.727 0.000 1.129 74 I CB 1.163 38.678 38.000 -0.809 0.000 1.308 74 I HN 0.175 nan 8.210 nan 0.000 0.466 75 Y N 4.187 124.293 120.300 -0.323 0.000 2.387 75 Y HA 0.625 5.175 4.550 0.001 0.000 0.330 75 Y C -0.473 175.412 175.900 -0.026 0.000 1.133 75 Y CA -0.661 57.345 58.100 -0.157 0.000 1.152 75 Y CB 1.150 39.572 38.460 -0.063 0.000 1.215 75 Y HN 0.203 nan 8.280 nan 0.000 0.466 76 L N 3.457 124.778 121.223 0.164 0.000 2.294 76 L HA 0.463 4.803 4.340 0.001 0.000 0.283 76 L C -0.617 176.425 176.870 0.287 0.000 1.015 76 L CA -0.588 54.377 54.840 0.209 0.000 0.831 76 L CB 1.080 43.251 42.059 0.186 0.000 1.217 76 L HN 0.467 nan 8.230 nan 0.000 0.420 77 K N 4.856 125.416 120.400 0.267 0.000 2.281 77 K HA 0.371 4.692 4.320 0.001 0.000 0.272 77 K C -2.417 174.288 176.600 0.175 0.000 1.048 77 K CA -1.763 54.633 56.287 0.183 0.000 0.898 77 K CB 1.212 33.743 32.500 0.051 0.000 1.128 77 K HN 0.154 nan 8.250 nan 0.000 0.460 78 P HA -0.101 nan 4.420 nan 0.000 0.264 78 P C -0.066 177.278 177.300 0.074 0.000 1.183 78 P CA 0.101 63.235 63.100 0.056 0.000 0.763 78 P CB 0.916 32.621 31.700 0.008 0.000 0.807 79 V N 1.951 121.914 119.914 0.080 0.000 3.251 79 V HA 0.440 4.561 4.120 0.001 0.000 0.239 79 V C 0.438 176.586 176.094 0.091 0.000 1.332 79 V CA 1.181 63.545 62.300 0.107 0.000 1.224 79 V CB 0.511 32.422 31.823 0.148 0.000 1.004 79 V HN 0.670 nan 8.190 nan 0.000 0.464 80 A N -0.057 122.808 122.820 0.075 0.000 2.587 80 A HA 0.832 5.152 4.320 0.001 0.000 0.293 80 A C -1.761 175.783 177.584 -0.068 0.000 1.087 80 A CA -0.409 51.606 52.037 -0.036 0.000 0.692 80 A CB 1.726 20.721 19.000 -0.008 0.000 1.291 80 A HN 0.610 nan 8.150 nan 0.000 0.407 81 Y N -1.365 118.614 120.300 -0.535 0.000 2.571 81 Y HA 0.854 5.404 4.550 0.001 0.000 0.341 81 Y C -1.696 173.814 175.900 -0.651 0.000 1.076 81 Y CA -1.555 56.307 58.100 -0.397 0.000 1.029 81 Y CB 0.841 39.197 38.460 -0.174 0.000 1.308 81 Y HN 0.700 nan 8.280 nan 0.000 0.461 82 Y N 0.287 120.626 120.300 0.066 0.000 2.655 82 Y HA 0.666 5.216 4.550 0.001 0.000 0.336 82 Y C -2.754 173.244 175.900 0.163 0.000 1.154 82 Y CA -3.039 55.070 58.100 0.016 0.000 1.055 82 Y CB 1.861 40.391 38.460 0.116 0.000 1.295 82 Y HN 0.384 nan 8.280 nan 0.000 0.465 83 P HA -0.020 nan 4.420 nan 0.000 0.268 83 P C -0.706 176.849 177.300 0.425 0.000 1.204 83 P CA 0.117 63.377 63.100 0.268 0.000 0.768 83 P CB 0.553 32.243 31.700 -0.016 0.000 0.842 84 D N 4.892 125.529 120.400 0.395 0.000 2.336 84 D HA 0.073 4.713 4.640 0.001 0.000 0.249 84 D C -1.533 174.810 176.300 0.073 0.000 1.213 84 D CA -2.024 52.172 54.000 0.328 0.000 0.870 84 D CB 0.737 41.728 40.800 0.319 0.000 1.076 84 D HN 0.145 nan 8.370 nan 0.000 0.483 85 P HA -0.038 nan 4.420 nan 0.000 0.226 85 P C 0.750 177.513 177.300 -0.895 0.000 1.153 85 P CA 0.798 63.326 63.100 -0.954 0.000 0.777 85 P CB 0.073 30.974 31.700 -1.331 0.000 0.794 86 F N -0.599 119.224 119.950 -0.212 0.000 2.315 86 F HA 0.198 4.726 4.527 0.001 0.000 0.284 86 F C 2.487 178.237 175.800 -0.083 0.000 1.049 86 F CA 0.527 58.446 58.000 -0.136 0.000 1.323 86 F CB -0.810 38.158 39.000 -0.052 0.000 1.113 86 F HN -0.340 nan 8.300 nan 0.000 0.544 87 R N 0.508 121.114 120.500 0.177 0.000 2.189 87 R HA 0.043 4.384 4.340 0.001 0.000 0.218 87 R C 0.616 176.947 176.300 0.053 0.000 1.074 87 R CA 0.309 56.479 56.100 0.116 0.000 0.991 87 R CB -0.220 30.174 30.300 0.156 0.000 0.883 87 R HN 0.260 nan 8.270 nan 0.000 0.457 88 R N -1.652 118.850 120.500 0.003 0.000 3.596 88 R HA -0.286 4.055 4.340 0.001 0.000 0.573 88 R C 0.853 177.229 176.300 0.127 0.000 0.241 88 R CA 0.994 57.107 56.100 0.022 0.000 1.773 88 R CB -1.519 28.722 30.300 -0.098 0.000 0.930 88 R HN 0.501 nan 8.270 nan 0.000 0.597 89 G N -0.086 108.799 108.800 0.142 0.000 2.564 89 G HA2 -0.322 3.639 3.960 0.001 0.000 0.273 89 G HA3 -0.322 3.639 3.960 0.001 0.000 0.273 89 G C -0.112 174.866 174.900 0.130 0.000 1.242 89 G CA 0.654 45.823 45.100 0.115 0.000 0.951 89 G HN 0.712 nan 8.290 nan 0.000 0.564 90 D N 1.905 122.364 120.400 0.097 0.000 2.325 90 D HA 0.112 4.753 4.640 0.001 0.000 0.234 90 D C 0.922 177.290 176.300 0.114 0.000 1.122 90 D CA 0.003 54.059 54.000 0.094 0.000 0.850 90 D CB -0.290 40.549 40.800 0.065 0.000 0.921 90 D HN 0.295 nan 8.370 nan 0.000 0.513 91 N N 1.181 119.962 118.700 0.134 0.000 2.503 91 N HA 0.234 4.974 4.740 0.001 0.000 0.267 91 N C 0.276 175.908 175.510 0.204 0.000 1.214 91 N CA -0.035 53.106 53.050 0.152 0.000 0.959 91 N CB 1.916 40.492 38.487 0.147 0.000 1.142 91 N HN 0.188 nan 8.380 nan 0.000 0.455 92 I N -1.583 119.117 120.570 0.217 0.000 2.894 92 I HA 0.432 4.602 4.170 0.001 0.000 0.302 92 I C -1.468 174.821 176.117 0.287 0.000 1.188 92 I CA -0.785 60.677 61.300 0.270 0.000 1.014 92 I CB 2.092 40.246 38.000 0.257 0.000 1.242 92 I HN 0.028 nan 8.210 nan 0.000 0.430 93 V N 6.020 126.144 119.914 0.351 0.000 2.435 93 V HA 0.453 4.574 4.120 0.001 0.000 0.290 93 V C -0.143 176.097 176.094 0.244 0.000 1.030 93 V CA -0.578 61.908 62.300 0.309 0.000 0.881 93 V CB 1.585 33.659 31.823 0.419 0.000 0.983 93 V HN 0.523 nan 8.190 nan 0.000 0.445 94 V N 5.915 125.865 119.914 0.059 0.000 2.350 94 V HA 0.346 4.466 4.120 0.001 0.000 0.285 94 V C -0.275 175.770 176.094 -0.082 0.000 1.014 94 V CA -0.594 61.651 62.300 -0.092 0.000 0.831 94 V CB 1.556 33.042 31.823 -0.562 0.000 1.000 94 V HN 0.673 nan 8.190 nan 0.000 0.433 95 L N 5.763 127.019 121.223 0.054 0.000 2.369 95 L HA 0.687 5.027 4.340 0.001 0.000 0.279 95 L C 0.416 177.331 176.870 0.075 0.000 1.108 95 L CA 0.311 55.201 54.840 0.084 0.000 0.852 95 L CB 0.424 42.601 42.059 0.195 0.000 1.169 95 L HN 0.751 nan 8.230 nan 0.000 0.452 96 A N 4.800 127.689 122.820 0.115 0.000 2.337 96 A HA 0.905 5.225 4.320 0.001 0.000 0.329 96 A C -0.422 177.276 177.584 0.190 0.000 1.146 96 A CA -0.204 51.934 52.037 0.168 0.000 0.800 96 A CB 1.118 20.271 19.000 0.254 0.000 1.220 96 A HN 1.005 nan 8.150 nan 0.000 0.472 97 A N 0.565 123.507 122.820 0.203 0.000 2.303 97 A HA 0.558 4.878 4.320 0.001 0.000 0.317 97 A C -0.200 177.498 177.584 0.189 0.000 1.149 97 A CA -0.339 51.798 52.037 0.167 0.000 0.822 97 A CB 0.253 19.384 19.000 0.219 0.000 1.131 97 A HN 0.971 nan 8.150 nan 0.000 0.493 98 C N 1.746 121.059 119.300 0.021 0.000 2.265 98 C HA 0.553 5.014 4.460 0.001 0.000 0.332 98 C C -0.596 174.292 174.990 -0.170 0.000 1.248 98 C CA -0.235 58.801 59.018 0.030 0.000 1.727 98 C CB -1.957 25.831 27.740 0.080 0.000 2.348 98 C HN 0.677 nan 8.230 nan 0.000 0.519 99 Y N 2.632 122.944 120.300 0.020 0.000 2.393 99 Y HA 0.347 4.897 4.550 0.001 0.000 0.341 99 Y C 0.797 176.704 175.900 0.010 0.000 0.988 99 Y CA -0.659 57.436 58.100 -0.008 0.000 1.078 99 Y CB 0.967 39.404 38.460 -0.038 0.000 1.203 99 Y HN 0.622 nan 8.280 nan 0.000 0.453 100 N N 2.274 121.029 118.700 0.092 0.000 2.326 100 N HA -0.066 4.674 4.740 0.001 0.000 0.239 100 N C 0.800 176.352 175.510 0.070 0.000 1.301 100 N CA 0.073 53.160 53.050 0.062 0.000 0.909 100 N CB 0.467 38.960 38.487 0.009 0.000 1.156 100 N HN 0.747 nan 8.380 nan 0.000 0.462 101 N N 0.667 119.402 118.700 0.059 0.000 2.520 101 N HA -0.141 4.599 4.740 0.001 0.000 0.185 101 N C -0.024 175.435 175.510 -0.084 0.000 1.068 101 N CA 0.774 53.796 53.050 -0.045 0.000 0.911 101 N CB -0.183 38.326 38.487 0.037 0.000 0.961 101 N HN 0.425 nan 8.380 nan 0.000 0.446 102 D N 0.646 121.024 120.400 -0.037 0.000 2.178 102 D HA -0.025 4.616 4.640 0.001 0.000 0.201 102 D C 1.650 177.920 176.300 -0.051 0.000 0.980 102 D CA 1.754 55.732 54.000 -0.037 0.000 0.842 102 D CB -0.401 40.390 40.800 -0.015 0.000 0.948 102 D HN 0.538 nan 8.370 nan 0.000 0.472 103 G N -0.089 108.685 108.800 -0.042 0.000 2.213 103 G HA2 -0.238 3.722 3.960 0.001 0.000 0.226 103 G HA3 -0.238 3.722 3.960 0.001 0.000 0.226 103 G C 0.555 175.499 174.900 0.073 0.000 0.992 103 G CA 0.377 45.453 45.100 -0.041 0.000 0.632 103 G HN 0.502 nan 8.290 nan 0.000 0.511 104 T N 0.647 115.237 114.554 0.060 0.000 2.918 104 T HA 0.547 4.897 4.350 0.001 0.000 0.302 104 T C -2.580 172.143 174.700 0.037 0.000 1.045 104 T CA -1.307 60.824 62.100 0.051 0.000 1.114 104 T CB 1.868 70.739 68.868 0.006 0.000 0.965 104 T HN 0.098 nan 8.240 nan 0.000 0.540 105 P HA 0.197 nan 4.420 nan 0.000 0.271 105 P C 0.170 177.338 177.300 -0.220 0.000 1.226 105 P CA -0.362 62.480 63.100 -0.430 0.000 0.765 105 P CB 0.227 31.703 31.700 -0.374 0.000 0.835 106 N N 2.986 121.558 118.700 -0.215 0.000 2.226 106 N HA -0.144 4.596 4.740 0.001 0.000 0.232 106 N C 1.244 176.688 175.510 -0.110 0.000 1.255 106 N CA 0.623 53.616 53.050 -0.096 0.000 0.855 106 N CB 0.461 38.938 38.487 -0.016 0.000 1.095 106 N HN 0.216 nan 8.380 nan 0.000 0.444 107 K N 0.825 121.134 120.400 -0.152 0.000 2.077 107 K HA -0.229 4.091 4.320 0.001 0.000 0.213 107 K C 0.832 177.160 176.600 -0.454 0.000 1.051 107 K CA 1.795 57.849 56.287 -0.388 0.000 0.929 107 K CB -0.322 31.709 32.500 -0.782 0.000 0.715 107 K HN 0.552 nan 8.250 nan 0.000 0.451 108 F N 0.183 120.054 119.950 -0.132 0.000 2.660 108 F HA 0.122 4.650 4.527 0.001 0.000 0.302 108 F C 0.575 176.060 175.800 -0.526 0.000 1.103 108 F CA -0.627 57.167 58.000 -0.343 0.000 1.340 108 F CB 0.005 38.874 39.000 -0.217 0.000 1.048 108 F HN -0.087 nan 8.300 nan 0.000 0.551 109 N N 0.842 119.408 118.700 -0.223 0.000 2.469 109 N HA 0.017 4.757 4.740 0.001 0.000 0.239 109 N C 0.207 175.673 175.510 -0.072 0.000 1.053 109 N CA 0.193 53.108 53.050 -0.225 0.000 0.937 109 N CB 0.074 38.380 38.487 -0.301 0.000 1.163 109 N HN 0.150 nan 8.380 nan 0.000 0.509 110 H N 2.107 121.174 119.070 -0.006 0.000 2.594 110 H HA 0.165 4.722 4.556 0.001 0.000 0.279 110 H C 1.459 176.735 175.328 -0.087 0.000 1.042 110 H CA -0.107 55.961 56.048 0.033 0.000 1.177 110 H CB 0.454 30.318 29.762 0.170 0.000 1.524 110 H HN 0.561 nan 8.280 nan 0.000 0.537 111 R N 0.206 120.529 120.500 -0.295 0.000 2.075 111 R HA -0.139 4.201 4.340 0.001 0.000 0.232 111 R C 1.886 178.104 176.300 -0.136 0.000 1.126 111 R CA 1.235 56.938 56.100 -0.660 0.000 0.963 111 R CB 0.002 29.781 30.300 -0.868 0.000 0.858 111 R HN 0.259 nan 8.270 nan 0.000 0.435 112 H N 0.381 119.391 119.070 -0.100 0.000 2.293 112 H HA -0.116 4.441 4.556 0.001 0.000 0.300 112 H C 1.877 177.230 175.328 0.042 0.000 1.082 112 H CA 2.214 58.274 56.048 0.021 0.000 1.308 112 H CB -0.084 29.704 29.762 0.043 0.000 1.375 112 H HN 0.238 nan 8.280 nan 0.000 0.495 113 E N 0.266 120.487 120.200 0.036 0.000 2.049 113 E HA -0.197 4.153 4.350 0.001 0.000 0.198 113 E C 2.322 178.883 176.600 -0.065 0.000 1.007 113 E CA 1.657 58.044 56.400 -0.021 0.000 0.809 113 E CB -0.695 29.028 29.700 0.039 0.000 0.749 113 E HN 0.555 nan 8.360 nan 0.000 0.450 114 A N 0.745 123.558 122.820 -0.012 0.000 1.908 114 A HA -0.148 4.172 4.320 0.001 0.000 0.218 114 A C 2.469 180.017 177.584 -0.060 0.000 1.181 114 A CA 2.470 54.467 52.037 -0.067 0.000 0.627 114 A CB -1.220 17.886 19.000 0.177 0.000 0.818 114 A HN 0.410 nan 8.150 nan 0.000 0.445 115 A N -0.089 122.796 122.820 0.109 0.000 1.892 115 A HA -0.264 4.057 4.320 0.001 0.000 0.218 115 A C 2.079 179.704 177.584 0.069 0.000 1.188 115 A CA 2.144 54.299 52.037 0.197 0.000 0.631 115 A CB -0.588 18.468 19.000 0.093 0.000 0.822 115 A HN 0.593 nan 8.150 nan 0.000 0.447 116 K N -0.690 119.659 120.400 -0.086 0.000 2.015 116 K HA -0.201 4.119 4.320 0.001 0.000 0.216 116 K C 1.910 178.492 176.600 -0.030 0.000 1.052 116 K CA 1.843 58.082 56.287 -0.081 0.000 0.937 116 K CB -0.536 31.892 32.500 -0.119 0.000 0.719 116 K HN 0.462 nan 8.250 nan 0.000 0.446 117 L N -0.223 120.950 121.223 -0.084 0.000 2.042 117 L HA -0.195 4.146 4.340 0.001 0.000 0.210 117 L C 2.334 179.241 176.870 0.062 0.000 1.076 117 L CA 1.273 56.084 54.840 -0.048 0.000 0.749 117 L CB -0.356 41.590 42.059 -0.187 0.000 0.893 117 L HN 0.096 nan 8.230 nan 0.000 0.432 118 F N -0.441 119.621 119.950 0.187 0.000 2.216 118 F HA -0.166 4.361 4.527 0.001 0.000 0.300 118 F C 2.480 178.370 175.800 0.149 0.000 1.085 118 F CA 0.948 59.070 58.000 0.203 0.000 1.326 118 F CB -1.095 38.029 39.000 0.205 0.000 1.027 118 F HN 0.025 nan 8.300 nan 0.000 0.497 119 A N -0.059 122.911 122.820 0.250 0.000 1.897 119 A HA 0.070 4.391 4.320 0.001 0.000 0.215 119 A C 2.449 180.078 177.584 0.076 0.000 1.181 119 A CA 1.402 53.527 52.037 0.146 0.000 0.620 119 A CB -1.212 17.844 19.000 0.094 0.000 0.821 119 A HN 0.267 nan 8.150 nan 0.000 0.443 120 A N -0.699 122.130 122.820 0.015 0.000 1.865 120 A HA -0.191 4.130 4.320 0.001 0.000 0.217 120 A C 1.708 179.176 177.584 -0.195 0.000 1.191 120 A CA 1.454 53.405 52.037 -0.143 0.000 0.623 120 A CB -0.851 17.983 19.000 -0.275 0.000 0.826 120 A HN 0.650 nan 8.150 nan 0.000 0.444 121 H N -0.533 118.592 119.070 0.093 0.000 2.660 121 H HA 0.181 4.738 4.556 0.001 0.000 0.310 121 H C 1.058 176.457 175.328 0.118 0.000 1.080 121 H CA 0.165 56.271 56.048 0.098 0.000 1.145 121 H CB 0.055 29.883 29.762 0.109 0.000 1.432 121 H HN 0.563 nan 8.280 nan 0.000 0.542 122 K N 0.531 121.036 120.400 0.175 0.000 2.107 122 K HA -0.198 4.122 4.320 0.001 0.000 0.211 122 K C 1.251 177.921 176.600 0.118 0.000 1.049 122 K CA 1.849 58.225 56.287 0.148 0.000 0.927 122 K CB 0.188 32.748 32.500 0.101 0.000 0.714 122 K HN 0.250 nan 8.250 nan 0.000 0.452 123 D N 0.373 120.829 120.400 0.093 0.000 2.178 123 D HA -0.136 4.504 4.640 0.001 0.000 0.201 123 D C 1.652 177.977 176.300 0.042 0.000 0.980 123 D CA 1.125 55.160 54.000 0.057 0.000 0.842 123 D CB -0.054 40.771 40.800 0.042 0.000 0.948 123 D HN 0.258 nan 8.370 nan 0.000 0.472 124 E N 0.428 120.672 120.200 0.073 0.000 2.208 124 E HA -0.048 4.302 4.350 0.001 0.000 0.193 124 E C -0.285 176.297 176.600 -0.031 0.000 0.988 124 E CA 0.206 56.617 56.400 0.019 0.000 0.828 124 E CB 0.050 29.782 29.700 0.052 0.000 0.763 124 E HN 0.249 nan 8.360 nan 0.000 0.478 125 E N 0.366 120.587 120.200 0.034 0.000 2.291 125 E HA -0.221 4.129 4.350 0.001 0.000 0.181 125 E C -0.728 175.839 176.600 -0.054 0.000 1.480 125 E CA 0.122 56.541 56.400 0.031 0.000 0.674 125 E CB -1.814 27.860 29.700 -0.043 0.000 1.108 125 E HN 0.380 nan 8.360 nan 0.000 0.357 126 I N -0.456 120.130 120.570 0.026 0.000 2.648 126 I HA 0.149 4.320 4.170 0.001 0.000 0.284 126 I C 0.642 176.730 176.117 -0.048 0.000 1.153 126 I CA 0.187 61.408 61.300 -0.133 0.000 1.426 126 I CB 0.210 38.114 38.000 -0.159 0.000 1.381 126 I HN 0.069 nan 8.210 nan 0.000 0.571 127 W N 5.587 126.587 121.300 -0.501 0.000 2.666 127 W HA 0.603 5.264 4.660 0.001 0.000 0.334 127 W C -0.776 175.358 176.519 -0.642 0.000 1.051 127 W CA -1.031 56.054 57.345 -0.434 0.000 1.224 127 W CB 1.058 30.395 29.460 -0.205 0.000 1.405 127 W HN 0.176 nan 8.180 nan 0.000 0.513 128 F N 0.844 120.868 119.950 0.123 0.000 2.577 128 F HA 0.780 5.307 4.527 0.001 0.000 0.318 128 F C 0.681 176.451 175.800 -0.051 0.000 1.065 128 F CA -1.470 56.541 58.000 0.019 0.000 0.929 128 F CB 2.180 41.185 39.000 0.009 0.000 1.237 128 F HN 0.315 nan 8.300 nan 0.000 0.468 129 G N 2.661 111.533 108.800 0.120 0.000 2.744 129 G HA2 0.611 4.571 3.960 0.001 0.000 0.286 129 G HA3 0.611 4.571 3.960 0.001 0.000 0.286 129 G C -1.640 173.257 174.900 -0.006 0.000 1.497 129 G CA -0.582 44.519 45.100 0.003 0.000 1.070 129 G HN 0.522 nan 8.290 nan 0.000 0.539 130 L N 1.444 122.644 121.223 -0.039 0.000 2.325 130 L HA 0.494 4.834 4.340 0.001 0.000 0.279 130 L C -0.004 176.790 176.870 -0.126 0.000 1.054 130 L CA -0.746 54.042 54.840 -0.086 0.000 0.804 130 L CB 1.986 43.956 42.059 -0.148 0.000 1.200 130 L HN 0.509 nan 8.230 nan 0.000 0.436 131 E N 2.530 122.656 120.200 -0.123 0.000 2.103 131 E HA 0.179 4.529 4.350 0.001 0.000 0.254 131 E C -0.836 175.608 176.600 -0.259 0.000 0.940 131 E CA -0.526 55.768 56.400 -0.177 0.000 0.771 131 E CB 1.418 31.042 29.700 -0.127 0.000 1.153 131 E HN 0.310 nan 8.360 nan 0.000 0.428 132 Q N 3.098 122.630 119.800 -0.447 0.000 2.337 132 Q HA 0.082 4.422 4.340 0.001 0.000 0.255 132 Q C -0.820 175.050 176.000 -0.218 0.000 0.997 132 Q CA 0.201 55.737 55.803 -0.445 0.000 0.925 132 Q CB 0.533 28.718 28.738 -0.922 0.000 1.212 132 Q HN 0.332 nan 8.270 nan 0.000 0.436 133 E N 3.514 123.682 120.200 -0.054 0.000 2.242 133 E HA 0.439 4.789 4.350 0.001 0.000 0.275 133 E C -1.060 175.617 176.600 0.128 0.000 1.002 133 E CA -0.708 55.691 56.400 -0.003 0.000 0.841 133 E CB 1.067 30.726 29.700 -0.069 0.000 1.109 133 E HN 0.656 nan 8.360 nan 0.000 0.394 134 Y N -2.041 118.212 120.300 -0.079 0.000 2.655 134 Y HA 0.645 5.196 4.550 0.001 0.000 0.336 134 Y C -0.862 174.981 175.900 -0.094 0.000 1.154 134 Y CA -1.193 56.776 58.100 -0.217 0.000 1.055 134 Y CB 1.410 39.569 38.460 -0.501 0.000 1.295 134 Y HN 0.193 nan 8.280 nan 0.000 0.465 135 T N 2.732 117.275 114.554 -0.019 0.000 2.886 135 T HA 0.548 4.899 4.350 0.001 0.000 0.292 135 T C -0.721 174.028 174.700 0.081 0.000 1.012 135 T CA -0.746 61.344 62.100 -0.017 0.000 0.982 135 T CB 1.374 70.264 68.868 0.038 0.000 1.018 135 T HN 0.614 nan 8.240 nan 0.000 0.451 136 L N 2.627 123.825 121.223 -0.041 0.000 2.375 136 L HA 0.666 5.007 4.340 0.001 0.000 0.271 136 L C -0.883 175.878 176.870 -0.181 0.000 1.107 136 L CA -0.605 54.219 54.840 -0.027 0.000 0.806 136 L CB 0.593 42.621 42.059 -0.052 0.000 1.146 136 L HN 0.579 nan 8.230 nan 0.000 0.447 137 F N -0.526 119.388 119.950 -0.059 0.000 2.601 137 F HA 0.270 4.797 4.527 0.000 0.000 0.309 137 F C 0.194 176.044 175.800 0.083 0.000 1.089 137 F CA -0.961 57.019 58.000 -0.035 0.000 0.940 137 F CB 1.687 40.630 39.000 -0.093 0.000 1.273 137 F HN 0.396 nan 8.300 nan 0.000 0.450 138 D N 1.419 121.970 120.400 0.252 0.000 2.383 138 D HA -0.012 4.628 4.640 0.001 0.000 0.233 138 D C 1.230 177.604 176.300 0.122 0.000 1.233 138 D CA 0.368 54.498 54.000 0.217 0.000 0.881 138 D CB 0.545 41.464 40.800 0.198 0.000 1.212 138 D HN 0.369 nan 8.370 nan 0.000 0.467 139 M N 0.931 120.523 119.600 -0.014 0.000 2.446 139 M HA -0.160 4.321 4.480 0.001 0.000 0.263 139 M C 0.652 176.751 176.300 -0.334 0.000 1.066 139 M CA 1.235 56.397 55.300 -0.231 0.000 1.087 139 M CB -0.514 31.836 32.600 -0.417 0.000 1.406 139 M HN 0.433 nan 8.290 nan 0.000 0.459 140 Y N -0.302 120.023 120.300 0.041 0.000 2.524 140 Y HA 0.131 4.682 4.550 0.001 0.000 0.266 140 Y C 0.317 176.234 175.900 0.028 0.000 1.180 140 Y CA -0.871 57.241 58.100 0.019 0.000 1.244 140 Y CB -0.143 38.317 38.460 0.001 0.000 1.125 140 Y HN 0.257 nan 8.280 nan 0.000 0.524 141 D N 0.491 120.986 120.400 0.157 0.000 2.981 141 D HA -0.177 4.463 4.640 0.001 0.000 0.223 141 D C -1.040 175.425 176.300 0.274 0.000 1.151 141 D CA 1.045 55.136 54.000 0.151 0.000 0.827 141 D CB -0.775 40.035 40.800 0.017 0.000 1.101 141 D HN 0.377 nan 8.370 nan 0.000 0.426 142 D N -0.470 120.072 120.400 0.237 0.000 2.269 142 D HA 0.353 4.993 4.640 0.001 0.000 0.244 142 D C 0.726 176.862 176.300 -0.273 0.000 0.992 142 D CA -0.640 53.384 54.000 0.040 0.000 0.894 142 D CB 1.690 42.463 40.800 -0.046 0.000 1.248 142 D HN -0.211 nan 8.370 nan 0.000 0.468 143 V N 1.831 121.250 119.914 -0.826 0.000 2.644 143 V HA -0.186 3.935 4.120 0.001 0.000 0.305 143 V C 0.188 175.757 176.094 -0.876 0.000 1.053 143 V CA 0.277 61.679 62.300 -1.496 0.000 1.186 143 V CB -0.465 30.030 31.823 -2.214 0.000 0.895 143 V HN 0.439 nan 8.190 nan 0.000 0.490 144 Y N 4.479 124.306 120.300 -0.788 0.000 2.677 144 Y HA 0.402 4.953 4.550 0.001 0.000 0.335 144 Y C 1.283 176.967 175.900 -0.361 0.000 1.162 144 Y CA 1.188 59.057 58.100 -0.385 0.000 1.483 144 Y CB 0.196 38.520 38.460 -0.226 0.000 1.209 144 Y HN 0.960 nan 8.280 nan 0.000 0.528 145 G N 3.550 111.884 108.800 -0.776 0.000 2.176 145 G HA2 -0.320 3.640 3.960 0.001 0.000 0.253 145 G HA3 -0.320 3.640 3.960 0.001 0.000 0.253 145 G C -0.278 174.404 174.900 -0.364 0.000 0.979 145 G CA -0.146 44.593 45.100 -0.601 0.000 0.641 145 G HN 0.595 nan 8.290 nan 0.000 0.530 146 W N 1.708 122.635 121.300 -0.622 0.000 2.216 146 W HA 0.567 5.227 4.660 0.000 0.000 0.326 146 W C -1.534 174.790 176.519 -0.325 0.000 1.319 146 W CA -2.131 54.918 57.345 -0.493 0.000 1.213 146 W CB -0.391 28.755 29.460 -0.522 0.000 1.171 146 W HN -0.027 nan 8.180 nan 0.000 0.557 147 P HA -0.155 nan 4.420 nan 0.000 0.264 147 P C -0.436 176.816 177.300 -0.080 0.000 1.156 147 P CA 0.660 63.715 63.100 -0.075 0.000 0.756 147 P CB 0.308 31.959 31.700 -0.082 0.000 0.764 148 K N 2.774 123.131 120.400 -0.072 0.000 2.382 148 K HA 0.286 4.607 4.320 0.001 0.000 0.286 148 K C 1.341 177.891 176.600 -0.083 0.000 1.062 148 K CA 0.320 56.558 56.287 -0.082 0.000 1.000 148 K CB -0.525 31.932 32.500 -0.072 0.000 0.954 148 K HN 0.796 nan 8.250 nan 0.000 0.470 149 G N 2.315 111.052 108.800 -0.105 0.000 2.212 149 G HA2 -0.288 3.672 3.960 0.001 0.000 0.266 149 G HA3 -0.288 3.672 3.960 0.001 0.000 0.266 149 G C 0.480 175.299 174.900 -0.136 0.000 0.978 149 G CA 0.119 45.157 45.100 -0.103 0.000 0.632 149 G HN 0.856 nan 8.290 nan 0.000 0.537 150 G N -1.384 107.319 108.800 -0.161 0.000 3.211 150 G HA2 0.714 4.674 3.960 0.001 0.000 0.167 150 G HA3 0.714 4.674 3.960 0.001 0.000 0.167 150 G C -1.017 173.639 174.900 -0.406 0.000 1.212 150 G CA -0.810 44.184 45.100 -0.177 0.000 0.928 150 G HN 0.452 nan 8.290 nan 0.000 0.607 151 Y N 0.232 120.504 120.300 -0.047 0.000 2.553 151 Y HA 0.499 5.050 4.550 0.001 0.000 0.347 151 Y C -1.896 173.820 175.900 -0.306 0.000 1.019 151 Y CA -1.540 56.430 58.100 -0.215 0.000 1.032 151 Y CB 2.228 40.678 38.460 -0.017 0.000 1.284 151 Y HN 0.355 nan 8.280 nan 0.000 0.466 152 P HA 0.243 nan 4.420 nan 0.000 0.275 152 P C -0.439 176.887 177.300 0.044 0.000 1.270 152 P CA -0.339 62.599 63.100 -0.270 0.000 0.791 152 P CB 0.506 31.836 31.700 -0.616 0.000 1.089 153 A N 0.568 123.482 122.820 0.157 0.000 2.455 153 A HA 0.311 4.632 4.320 0.001 0.000 0.244 153 A C -1.980 175.760 177.584 0.259 0.000 1.099 153 A CA -0.605 51.533 52.037 0.167 0.000 0.786 153 A CB -1.910 17.161 19.000 0.118 0.000 1.051 153 A HN 0.430 nan 8.150 nan 0.000 0.508 154 P HA 0.206 nan 4.420 nan 0.000 0.274 154 P C -0.490 176.892 177.300 0.137 0.000 1.237 154 P CA -0.340 62.757 63.100 -0.006 0.000 0.793 154 P CB 0.346 31.973 31.700 -0.122 0.000 0.977 155 Q N 0.067 119.913 119.800 0.077 0.000 2.414 155 Q HA 0.292 4.632 4.340 0.001 0.000 0.288 155 Q C 1.077 177.115 176.000 0.063 0.000 1.086 155 Q CA 1.395 57.346 55.803 0.246 0.000 0.943 155 Q CB -0.105 28.713 28.738 0.134 0.000 1.282 155 Q HN 0.827 nan 8.270 nan 0.000 0.438 156 G N 1.162 109.990 108.800 0.045 0.000 4.025 156 G HA2 -0.153 3.808 3.960 0.001 0.000 0.195 156 G HA3 -0.153 3.808 3.960 0.001 0.000 0.195 156 G C -1.737 173.087 174.900 -0.127 0.000 1.546 156 G CA 0.045 45.109 45.100 -0.059 0.000 1.007 156 G HN 0.630 nan 8.290 nan 0.000 0.388 157 P HA 0.263 nan 4.420 nan 0.000 0.249 157 P C 0.541 177.603 177.300 -0.397 0.000 1.229 157 P CA 0.578 63.440 63.100 -0.396 0.000 0.788 157 P CB -0.054 31.332 31.700 -0.525 0.000 1.072 158 Y N -1.318 118.997 120.300 0.025 0.000 2.389 158 Y HA 0.090 4.641 4.550 0.001 0.000 0.292 158 Y C 1.385 177.256 175.900 -0.049 0.000 1.117 158 Y CA -0.654 57.434 58.100 -0.019 0.000 1.195 158 Y CB -1.274 37.201 38.460 0.025 0.000 1.076 158 Y HN -0.165 nan 8.280 nan 0.000 0.548 159 Y N 1.088 121.406 120.300 0.030 0.000 2.745 159 Y HA 0.066 4.616 4.550 0.001 0.000 0.335 159 Y C 0.784 176.648 175.900 -0.061 0.000 1.212 159 Y CA -0.632 57.446 58.100 -0.036 0.000 1.535 159 Y CB -0.104 38.346 38.460 -0.016 0.000 1.220 159 Y HN 0.363 nan 8.280 nan 0.000 0.531 160 C N 4.349 123.303 119.300 -0.577 0.000 4.356 160 C HA -0.197 4.263 4.460 0.001 0.000 0.296 160 C C 1.327 176.186 174.990 -0.218 0.000 1.424 160 C CA 0.454 59.191 59.018 -0.468 0.000 2.000 160 C CB -2.407 24.963 27.740 -0.616 0.000 1.262 160 C HN 1.304 nan 8.230 nan 0.000 0.789 161 G N -0.435 108.261 108.800 -0.172 0.000 2.664 161 G HA2 0.452 4.412 3.960 0.001 0.000 0.242 161 G HA3 0.452 4.412 3.960 0.001 0.000 0.242 161 G C -0.422 174.437 174.900 -0.069 0.000 1.225 161 G CA 0.646 45.686 45.100 -0.101 0.000 0.849 161 G HN 1.674 nan 8.290 nan 0.000 0.581 162 V N -0.033 119.851 119.914 -0.050 0.000 2.852 162 V HA 0.852 4.972 4.120 0.001 0.000 0.300 162 V C -0.110 175.966 176.094 -0.030 0.000 1.205 162 V CA 0.889 63.175 62.300 -0.024 0.000 0.940 162 V CB 1.365 33.183 31.823 -0.009 0.000 1.047 162 V HN 2.552 nan 8.190 nan 0.000 0.429 163 G N 3.747 112.534 108.800 -0.022 0.000 2.402 163 G HA2 0.521 4.481 3.960 0.001 0.000 0.666 163 G HA3 0.521 4.481 3.960 0.001 0.000 0.666 163 G C 0.444 175.320 174.900 -0.042 0.000 1.402 163 G CA 0.014 45.097 45.100 -0.029 0.000 0.920 163 G HN 2.099 nan 8.290 nan 0.000 0.651 164 A N 0.013 122.813 122.820 -0.032 0.000 1.903 164 A HA 0.189 4.509 4.320 0.001 0.000 0.219 164 A C 2.611 180.140 177.584 -0.092 0.000 1.191 164 A CA 2.983 54.997 52.037 -0.038 0.000 0.638 164 A CB -0.733 18.260 19.000 -0.011 0.000 0.823 164 A HN 2.320 nan 8.150 nan 0.000 0.451 165 G N -1.752 106.999 108.800 -0.080 0.000 2.985 165 G HA2 0.090 4.050 3.960 0.001 0.000 0.209 165 G HA3 0.090 4.050 3.960 0.001 0.000 0.209 165 G C 1.246 176.053 174.900 -0.155 0.000 1.165 165 G CA 0.305 45.343 45.100 -0.104 0.000 0.776 165 G HN 0.416 nan 8.290 nan 0.000 0.541 166 K N -0.159 120.160 120.400 -0.134 0.000 2.379 166 K HA 0.278 4.599 4.320 0.001 0.000 0.194 166 K C -0.208 176.369 176.600 -0.039 0.000 1.031 166 K CA 0.121 56.385 56.287 -0.039 0.000 1.037 166 K CB 1.145 33.597 32.500 -0.080 0.000 0.824 166 K HN 0.198 nan 8.250 nan 0.000 0.516 167 V N 0.569 120.320 119.914 -0.273 0.000 3.048 167 V HA 0.328 4.449 4.120 0.001 0.000 0.303 167 V C -1.997 173.930 176.094 -0.278 0.000 1.214 167 V CA -0.976 61.203 62.300 -0.201 0.000 0.984 167 V CB 2.092 33.895 31.823 -0.034 0.000 1.054 167 V HN 0.045 nan 8.190 nan 0.000 0.430 168 Y N 2.795 123.282 120.300 0.312 0.000 2.361 168 Y HA 0.658 5.209 4.550 0.001 0.000 0.337 168 Y C 0.586 176.762 175.900 0.459 0.000 0.965 168 Y CA -0.086 58.245 58.100 0.384 0.000 1.091 168 Y CB 2.033 40.709 38.460 0.360 0.000 1.182 168 Y HN 1.059 nan 8.280 nan 0.000 0.450 169 A N 2.166 125.244 122.820 0.431 0.000 2.930 169 A HA -0.277 4.043 4.320 0.001 0.000 0.273 169 A C 1.888 179.399 177.584 -0.122 0.000 1.435 169 A CA 1.130 53.224 52.037 0.096 0.000 0.780 169 A CB -1.791 17.093 19.000 -0.192 0.000 1.034 169 A HN 0.947 nan 8.150 nan 0.000 0.562 170 R N 0.303 120.822 120.500 0.032 0.000 2.105 170 R HA -0.237 4.103 4.340 0.001 0.000 0.239 170 R C 1.900 178.058 176.300 -0.238 0.000 1.135 170 R CA 2.187 58.210 56.100 -0.129 0.000 0.967 170 R CB -0.319 30.051 30.300 0.117 0.000 0.861 170 R HN 0.848 nan 8.270 nan 0.000 0.442 171 D N 0.273 120.586 120.400 -0.144 0.000 2.144 171 D HA -0.258 4.383 4.640 0.001 0.000 0.199 171 D C 1.915 178.014 176.300 -0.335 0.000 0.984 171 D CA 0.948 54.882 54.000 -0.110 0.000 0.834 171 D CB -0.554 40.298 40.800 0.086 0.000 0.955 171 D HN 0.218 nan 8.370 nan 0.000 0.465 172 M N 0.163 119.288 119.600 -0.791 0.000 2.086 172 M HA -0.111 4.369 4.480 0.001 0.000 0.261 172 M C 1.975 177.907 176.300 -0.614 0.000 1.067 172 M CA 0.906 55.465 55.300 -1.233 0.000 1.116 172 M CB -0.353 31.356 32.600 -1.486 0.000 1.348 172 M HN -0.062 nan 8.290 nan 0.000 0.407 173 I N 1.294 121.488 120.570 -0.627 0.000 2.208 173 I HA -0.274 3.896 4.170 0.001 0.000 0.245 173 I C 2.417 178.374 176.117 -0.267 0.000 1.097 173 I CA 1.426 62.376 61.300 -0.583 0.000 1.363 173 I CB -0.729 36.560 38.000 -1.185 0.000 1.051 173 I HN 0.323 nan 8.210 nan 0.000 0.413 174 E N 0.125 120.194 120.200 -0.218 0.000 2.072 174 E HA -0.124 4.227 4.350 0.001 0.000 0.190 174 E C 2.359 178.937 176.600 -0.035 0.000 0.982 174 E CA 1.262 57.631 56.400 -0.051 0.000 0.803 174 E CB -0.373 29.298 29.700 -0.048 0.000 0.755 174 E HN 0.477 nan 8.360 nan 0.000 0.453 175 A N 1.611 124.387 122.820 -0.073 0.000 1.908 175 A HA -0.252 4.068 4.320 0.001 0.000 0.218 175 A C 2.138 179.680 177.584 -0.070 0.000 1.181 175 A CA 1.905 53.915 52.037 -0.044 0.000 0.627 175 A CB -0.958 18.074 19.000 0.052 0.000 0.818 175 A HN 0.388 nan 8.150 nan 0.000 0.445 176 H N -2.222 116.750 119.070 -0.163 0.000 2.319 176 H HA -0.214 4.343 4.556 0.001 0.000 0.299 176 H C 1.988 177.241 175.328 -0.125 0.000 1.092 176 H CA 2.117 58.055 56.048 -0.183 0.000 1.302 176 H CB -0.489 29.113 29.762 -0.266 0.000 1.373 176 H HN 0.675 nan 8.280 nan 0.000 0.497 177 Y N 1.170 121.319 120.300 -0.251 0.000 2.069 177 Y HA -0.343 4.207 4.550 0.001 0.000 0.278 177 Y C 2.925 178.673 175.900 -0.253 0.000 1.175 177 Y CA 1.435 59.391 58.100 -0.240 0.000 1.134 177 Y CB -0.002 38.395 38.460 -0.104 0.000 0.965 177 Y HN 0.187 nan 8.280 nan 0.000 0.498 178 R N 0.289 120.734 120.500 -0.091 0.000 2.083 178 R HA -0.202 4.138 4.340 0.001 0.000 0.237 178 R C 2.478 178.634 176.300 -0.239 0.000 1.137 178 R CA 1.502 57.486 56.100 -0.193 0.000 0.951 178 R CB -1.024 29.164 30.300 -0.186 0.000 0.851 178 R HN 0.486 nan 8.270 nan 0.000 0.434 179 A N -0.032 122.564 122.820 -0.374 0.000 1.865 179 A HA -0.242 4.078 4.320 0.001 0.000 0.217 179 A C 2.439 179.720 177.584 -0.506 0.000 1.191 179 A CA 1.871 53.531 52.037 -0.629 0.000 0.623 179 A CB -1.213 17.245 19.000 -0.904 0.000 0.826 179 A HN 0.504 nan 8.150 nan 0.000 0.444 180 C N -0.811 118.263 119.300 -0.378 0.000 2.413 180 C HA -0.100 4.360 4.460 0.001 0.000 0.276 180 C C 2.673 177.637 174.990 -0.044 0.000 1.236 180 C CA 1.099 60.037 59.018 -0.133 0.000 1.735 180 C CB -1.644 25.961 27.740 -0.224 0.000 2.031 180 C HN 0.627 nan 8.230 nan 0.000 0.474 181 L N -0.698 120.499 121.223 -0.044 0.000 2.046 181 L HA -0.207 4.133 4.340 0.001 0.000 0.208 181 L C 2.517 179.379 176.870 -0.013 0.000 1.077 181 L CA 1.945 56.771 54.840 -0.022 0.000 0.747 181 L CB -0.839 41.177 42.059 -0.071 0.000 0.896 181 L HN 0.401 nan 8.230 nan 0.000 0.432 182 Y N 0.734 120.934 120.300 -0.166 0.000 2.165 182 Y HA -0.289 4.262 4.550 0.001 0.000 0.286 182 Y C 2.431 178.277 175.900 -0.089 0.000 1.155 182 Y CA 1.462 59.472 58.100 -0.151 0.000 1.164 182 Y CB -0.161 38.160 38.460 -0.233 0.000 0.978 182 Y HN 0.115 nan 8.280 nan 0.000 0.513 183 A N -0.275 122.603 122.820 0.097 0.000 2.172 183 A HA 0.165 4.485 4.320 0.001 0.000 0.216 183 A C 1.955 179.615 177.584 0.128 0.000 1.154 183 A CA 1.143 53.277 52.037 0.161 0.000 0.701 183 A CB -1.460 17.739 19.000 0.331 0.000 0.789 183 A HN 1.041 nan 8.150 nan 0.000 0.465 184 G N -1.411 107.413 108.800 0.039 0.000 2.143 184 G HA2 -0.221 3.740 3.960 0.001 0.000 0.248 184 G HA3 -0.221 3.740 3.960 0.001 0.000 0.248 184 G C 0.132 175.073 174.900 0.067 0.000 0.991 184 G CA 0.252 45.373 45.100 0.036 0.000 0.689 184 G HN 0.449 nan 8.290 nan 0.000 0.522 185 L N -0.324 120.925 121.223 0.044 0.000 2.483 185 L HA 0.271 4.611 4.340 0.001 0.000 0.275 185 L C 1.196 178.079 176.870 0.021 0.000 1.220 185 L CA -0.111 54.736 54.840 0.010 0.000 0.833 185 L CB 0.451 42.484 42.059 -0.042 0.000 1.102 185 L HN 0.093 nan 8.230 nan 0.000 0.490 186 E N 2.555 122.764 120.200 0.015 0.000 2.346 186 E HA 0.156 4.507 4.350 0.001 0.000 0.317 186 E C -0.315 176.302 176.600 0.028 0.000 1.404 186 E CA 0.058 56.461 56.400 0.005 0.000 1.534 186 E CB -0.300 29.380 29.700 -0.032 0.000 1.309 186 E HN 0.315 nan 8.360 nan 0.000 0.499 187 I N 1.400 122.003 120.570 0.056 0.000 2.322 187 I HA 0.034 4.204 4.170 0.001 0.000 0.292 187 I C 1.115 177.289 176.117 0.095 0.000 1.060 187 I CA 0.198 61.547 61.300 0.082 0.000 1.309 187 I CB 0.686 38.725 38.000 0.066 0.000 1.415 187 I HN 0.297 nan 8.210 nan 0.000 0.492 188 S N 5.315 121.050 115.700 0.058 0.000 2.470 188 S HA 0.375 4.846 4.470 0.001 0.000 0.225 188 S C 0.692 175.326 174.600 0.056 0.000 1.006 188 S CA 0.361 58.592 58.200 0.052 0.000 0.934 188 S CB 0.102 63.312 63.200 0.017 0.000 0.778 188 S HN 0.901 nan 8.310 nan 0.000 0.517 189 G N -0.186 108.599 108.800 -0.024 0.000 2.316 189 G HA2 0.499 4.459 3.960 0.001 0.000 0.296 189 G HA3 0.499 4.459 3.960 0.001 0.000 0.296 189 G C -1.993 172.793 174.900 -0.190 0.000 1.399 189 G CA -0.604 44.445 45.100 -0.085 0.000 0.833 189 G HN 0.386 nan 8.290 nan 0.000 0.565 190 I N 0.625 121.097 120.570 -0.164 0.000 3.074 190 I HA 0.732 4.903 4.170 0.001 0.000 0.310 190 I C -1.299 174.864 176.117 0.077 0.000 1.153 190 I CA -1.011 60.262 61.300 -0.046 0.000 0.993 190 I CB 2.491 40.381 38.000 -0.184 0.000 1.237 190 I HN 0.925 nan 8.210 nan 0.000 0.443 191 N N 4.374 123.173 118.700 0.165 0.000 2.815 191 N HA 0.418 5.158 4.740 0.001 0.000 0.253 191 N C -1.812 173.742 175.510 0.073 0.000 1.202 191 N CA -0.705 52.400 53.050 0.093 0.000 0.925 191 N CB 1.773 40.230 38.487 -0.050 0.000 1.622 191 N HN 0.617 nan 8.380 nan 0.000 0.497 192 A N 1.363 124.060 122.820 -0.204 0.000 2.401 192 A HA 0.362 4.682 4.320 0.001 0.000 0.259 192 A C 0.359 177.684 177.584 -0.432 0.000 1.103 192 A CA -0.227 51.373 52.037 -0.729 0.000 0.789 192 A CB 0.405 18.798 19.000 -1.010 0.000 1.035 192 A HN 0.681 nan 8.150 nan 0.000 0.491 193 E N 1.149 121.123 120.200 -0.376 0.000 2.561 193 E HA 0.264 4.614 4.350 0.001 0.000 0.254 193 E C 1.445 178.074 176.600 0.049 0.000 1.213 193 E CA -0.526 55.829 56.400 -0.075 0.000 0.995 193 E CB 0.961 30.611 29.700 -0.082 0.000 1.233 193 E HN 0.305 nan 8.360 nan 0.000 0.556 194 V N 0.597 120.607 119.914 0.160 0.000 2.307 194 V HA -0.135 3.985 4.120 0.001 0.000 0.245 194 V C 1.613 177.855 176.094 0.246 0.000 1.045 194 V CA 1.250 63.676 62.300 0.210 0.000 1.024 194 V CB -0.233 31.663 31.823 0.122 0.000 0.651 194 V HN 0.572 nan 8.190 nan 0.000 0.449 195 M N 2.045 121.763 119.600 0.196 0.000 2.219 195 M HA 0.217 4.697 4.480 0.001 0.000 0.353 195 M C -2.418 173.914 176.300 0.054 0.000 1.304 195 M CA -1.502 53.948 55.300 0.249 0.000 1.115 195 M CB 1.068 33.822 32.600 0.258 0.000 1.664 195 M HN -0.005 nan 8.290 nan 0.000 0.459 196 P HA 0.014 nan 4.420 nan 0.000 0.265 196 P C -0.374 176.999 177.300 0.123 0.000 1.193 196 P CA 0.523 63.488 63.100 -0.225 0.000 0.765 196 P CB 0.440 31.758 31.700 -0.636 0.000 0.823 197 S N -0.305 115.506 115.700 0.184 0.000 3.587 197 S HA -0.278 4.192 4.470 0.001 0.000 0.337 197 S C 0.024 174.586 174.600 -0.063 0.000 1.119 197 S CA 0.756 59.034 58.200 0.130 0.000 0.976 197 S CB -2.600 60.614 63.200 0.023 0.000 0.922 197 S HN 0.778 nan 8.310 nan 0.000 0.503 198 Q N -0.367 119.305 119.800 -0.213 0.000 2.340 198 Q HA 0.678 5.018 4.340 0.001 0.000 0.268 198 Q C -1.170 174.542 176.000 -0.480 0.000 1.031 198 Q CA -0.821 54.829 55.803 -0.255 0.000 0.804 198 Q CB 1.060 29.707 28.738 -0.152 0.000 1.286 198 Q HN 0.483 nan 8.270 nan 0.000 0.448 199 W N 1.206 122.139 121.300 -0.611 0.000 3.021 199 W HA 0.549 5.210 4.660 0.001 0.000 0.337 199 W C -0.580 175.578 176.519 -0.602 0.000 1.171 199 W CA -0.514 56.469 57.345 -0.604 0.000 1.060 199 W CB 1.537 30.590 29.460 -0.678 0.000 1.472 199 W HN 0.556 nan 8.180 nan 0.000 0.594 200 E N 0.899 121.136 120.200 0.062 0.000 2.356 200 E HA 0.515 4.865 4.350 0.001 0.000 0.275 200 E C -1.821 174.962 176.600 0.306 0.000 0.904 200 E CA -0.772 55.688 56.400 0.100 0.000 0.757 200 E CB 1.996 31.689 29.700 -0.012 0.000 1.232 200 E HN 0.280 nan 8.360 nan 0.000 0.442 201 F N 0.330 120.400 119.950 0.201 0.000 2.576 201 F HA 0.605 5.132 4.527 0.001 0.000 0.313 201 F C -1.229 174.587 175.800 0.026 0.000 1.078 201 F CA -0.870 57.174 58.000 0.074 0.000 0.921 201 F CB 1.318 40.374 39.000 0.094 0.000 1.232 201 F HN 0.207 nan 8.300 nan 0.000 0.459 202 Q N 1.917 121.765 119.800 0.081 0.000 2.337 202 Q HA 0.740 5.081 4.340 0.001 0.000 0.266 202 Q C -1.377 174.676 176.000 0.088 0.000 1.023 202 Q CA -1.036 54.760 55.803 -0.011 0.000 0.829 202 Q CB 2.815 31.539 28.738 -0.022 0.000 1.306 202 Q HN 0.653 nan 8.270 nan 0.000 0.449 203 V N 1.438 121.378 119.914 0.045 0.000 2.444 203 V HA 0.980 5.100 4.120 0.001 0.000 0.294 203 V C 0.118 176.210 176.094 -0.003 0.000 1.022 203 V CA -0.250 62.086 62.300 0.060 0.000 0.850 203 V CB 1.337 33.220 31.823 0.099 0.000 0.992 203 V HN 0.889 nan 8.190 nan 0.000 0.426 204 G N 5.667 114.454 108.800 -0.022 0.000 2.339 204 G HA2 0.471 4.431 3.960 0.001 0.000 0.302 204 G HA3 0.471 4.431 3.960 0.001 0.000 0.302 204 G C -3.610 171.229 174.900 -0.100 0.000 1.425 204 G CA -0.741 44.320 45.100 -0.064 0.000 0.899 204 G HN 0.519 nan 8.290 nan 0.000 0.619 205 P HA 0.682 nan 4.420 nan 0.000 0.286 205 P C -0.585 176.527 177.300 -0.314 0.000 1.261 205 P CA -0.539 62.420 63.100 -0.235 0.000 0.821 205 P CB 1.442 32.926 31.700 -0.361 0.000 1.013 206 C N 0.629 119.802 119.300 -0.212 0.000 2.779 206 C HA 0.616 5.076 4.460 0.001 0.000 0.314 206 C C -0.091 174.801 174.990 -0.164 0.000 1.231 206 C CA -0.226 58.681 59.018 -0.183 0.000 1.652 206 C CB 1.833 29.546 27.740 -0.045 0.000 2.198 206 C HN 0.507 nan 8.230 nan 0.000 0.483 207 T N 1.741 116.206 114.554 -0.148 0.000 2.767 207 T HA 0.553 4.904 4.350 0.001 0.000 0.284 207 T C 0.978 175.628 174.700 -0.084 0.000 0.973 207 T CA 0.796 62.871 62.100 -0.043 0.000 0.996 207 T CB 1.101 69.978 68.868 0.015 0.000 0.927 207 T HN 1.397 nan 8.240 nan 0.000 0.456 208 G N 3.597 112.293 108.800 -0.173 0.000 2.672 208 G HA2 -0.320 3.641 3.960 0.001 0.000 0.332 208 G HA3 -0.320 3.641 3.960 0.001 0.000 0.332 208 G C 1.050 175.351 174.900 -0.999 0.000 1.213 208 G CA 0.463 44.973 45.100 -0.982 0.000 0.980 208 G HN 0.608 nan 8.290 nan 0.000 0.548 209 I N 2.306 122.534 120.570 -0.569 0.000 2.493 209 I HA -0.033 4.137 4.170 0.001 0.000 0.254 209 I C 2.324 178.493 176.117 0.087 0.000 1.160 209 I CA 1.971 63.245 61.300 -0.044 0.000 1.445 209 I CB -1.162 36.941 38.000 0.173 0.000 1.086 209 I HN 0.363 nan 8.210 nan 0.000 0.433 210 D N 0.074 120.481 120.400 0.013 0.000 2.149 210 D HA -0.236 4.404 4.640 0.001 0.000 0.198 210 D C 2.044 178.378 176.300 0.058 0.000 0.990 210 D CA 1.014 55.050 54.000 0.060 0.000 0.839 210 D CB -0.075 40.735 40.800 0.015 0.000 0.948 210 D HN 0.161 nan 8.370 nan 0.000 0.460 211 M N 0.733 120.348 119.600 0.025 0.000 2.065 211 M HA -0.080 4.400 4.480 0.001 0.000 0.259 211 M C 2.060 178.321 176.300 -0.065 0.000 1.071 211 M CA 2.073 57.370 55.300 -0.003 0.000 1.109 211 M CB -1.027 31.581 32.600 0.012 0.000 1.313 211 M HN 0.021 nan 8.290 nan 0.000 0.408 212 G N -0.522 108.243 108.800 -0.057 0.000 2.459 212 G HA2 -0.275 3.685 3.960 0.001 0.000 0.217 212 G HA3 -0.275 3.685 3.960 0.001 0.000 0.217 212 G C 1.234 176.081 174.900 -0.088 0.000 1.183 212 G CA 1.310 46.241 45.100 -0.281 0.000 0.776 212 G HN 0.497 nan 8.290 nan 0.000 0.552 213 D N 0.454 120.992 120.400 0.231 0.000 2.103 213 D HA -0.123 4.518 4.640 0.001 0.000 0.190 213 D C 2.716 179.127 176.300 0.185 0.000 0.997 213 D CA 1.247 55.434 54.000 0.312 0.000 0.833 213 D CB -0.413 40.581 40.800 0.324 0.000 0.961 213 D HN 0.425 nan 8.370 nan 0.000 0.447 214 Q N -0.476 119.386 119.800 0.103 0.000 2.079 214 Q HA -0.106 4.235 4.340 0.001 0.000 0.200 214 Q C 2.276 178.250 176.000 -0.043 0.000 0.974 214 Q CA 0.506 56.311 55.803 0.004 0.000 0.840 214 Q CB -0.184 28.564 28.738 0.017 0.000 0.898 214 Q HN 0.205 nan 8.270 nan 0.000 0.430 215 L N -0.215 120.965 121.223 -0.073 0.000 2.017 215 L HA -0.125 4.215 4.340 0.001 0.000 0.208 215 L C 1.765 178.544 176.870 -0.152 0.000 1.073 215 L CA 1.765 56.530 54.840 -0.126 0.000 0.745 215 L CB -0.738 41.139 42.059 -0.302 0.000 0.894 215 L HN 0.246 nan 8.230 nan 0.000 0.432 216 W N -1.160 120.054 121.300 -0.145 0.000 2.338 216 W HA -0.281 4.379 4.660 0.001 0.000 0.304 216 W C 2.536 178.981 176.519 -0.123 0.000 1.212 216 W CA 0.898 58.161 57.345 -0.136 0.000 1.264 216 W CB -0.235 29.143 29.460 -0.136 0.000 1.142 216 W HN 0.118 nan 8.180 nan 0.000 0.512 217 M N -0.244 119.369 119.600 0.020 0.000 2.132 217 M HA -0.127 4.353 4.480 0.001 0.000 0.263 217 M C 2.303 178.349 176.300 -0.425 0.000 1.065 217 M CA 1.887 57.004 55.300 -0.304 0.000 1.122 217 M CB -1.800 30.429 32.600 -0.618 0.000 1.365 217 M HN 0.091 nan 8.290 nan 0.000 0.411 218 A N 0.081 122.771 122.820 -0.217 0.000 1.940 218 A HA -0.210 4.111 4.320 0.001 0.000 0.219 218 A C 2.283 179.925 177.584 0.097 0.000 1.176 218 A CA 1.774 53.767 52.037 -0.073 0.000 0.631 218 A CB -0.631 18.377 19.000 0.014 0.000 0.814 218 A HN 0.482 nan 8.150 nan 0.000 0.446 219 R N -2.263 118.315 120.500 0.130 0.000 2.066 219 R HA -0.130 4.211 4.340 0.001 0.000 0.232 219 R C 2.189 178.663 176.300 0.290 0.000 1.131 219 R CA 1.626 57.851 56.100 0.209 0.000 0.955 219 R CB -0.587 29.778 30.300 0.108 0.000 0.851 219 R HN 0.733 nan 8.270 nan 0.000 0.432 220 Y N 0.753 121.123 120.300 0.116 0.000 2.081 220 Y HA -0.319 4.232 4.550 0.001 0.000 0.280 220 Y C 1.857 177.904 175.900 0.245 0.000 1.163 220 Y CA 1.625 59.786 58.100 0.102 0.000 1.135 220 Y CB -0.251 38.170 38.460 -0.065 0.000 0.970 220 Y HN -0.095 nan 8.280 nan 0.000 0.498 221 F N -0.285 119.736 119.950 0.118 0.000 2.126 221 F HA -0.243 4.284 4.527 0.001 0.000 0.299 221 F C 2.238 178.131 175.800 0.155 0.000 1.096 221 F CA 1.160 59.254 58.000 0.157 0.000 1.255 221 F CB -1.518 37.554 39.000 0.119 0.000 0.997 221 F HN 0.232 nan 8.300 nan 0.000 0.479 222 L N -0.080 121.291 121.223 0.246 0.000 1.955 222 L HA -0.241 4.100 4.340 0.001 0.000 0.213 222 L C 2.699 179.451 176.870 -0.196 0.000 1.072 222 L CA 2.036 56.739 54.840 -0.227 0.000 0.755 222 L CB -1.314 40.344 42.059 -0.669 0.000 0.888 222 L HN 0.148 nan 8.230 nan 0.000 0.432 223 H N -0.694 118.308 119.070 -0.114 0.000 2.289 223 H HA -0.236 4.320 4.556 0.001 0.000 0.294 223 H C 2.419 177.625 175.328 -0.202 0.000 1.095 223 H CA 2.158 58.129 56.048 -0.127 0.000 1.256 223 H CB -0.125 29.587 29.762 -0.083 0.000 1.359 223 H HN 0.188 nan 8.280 nan 0.000 0.487 224 R N 1.081 121.463 120.500 -0.196 0.000 2.066 224 R HA -0.078 4.263 4.340 0.001 0.000 0.232 224 R C 2.485 178.560 176.300 -0.375 0.000 1.131 224 R CA 1.333 57.151 56.100 -0.471 0.000 0.955 224 R CB -1.099 28.603 30.300 -0.996 0.000 0.851 224 R HN 0.189 nan 8.270 nan 0.000 0.432 225 V N 0.466 120.325 119.914 -0.091 0.000 2.453 225 V HA -0.045 4.076 4.120 0.001 0.000 0.247 225 V C 1.991 178.173 176.094 0.147 0.000 1.048 225 V CA 1.880 64.280 62.300 0.165 0.000 1.049 225 V CB -0.462 31.578 31.823 0.362 0.000 0.672 225 V HN 0.480 nan 8.190 nan 0.000 0.457 226 A N -0.815 122.015 122.820 0.016 0.000 1.972 226 A HA -0.219 4.102 4.320 0.001 0.000 0.219 226 A C 1.978 179.608 177.584 0.077 0.000 1.169 226 A CA 1.683 53.727 52.037 0.012 0.000 0.635 226 A CB -0.536 18.381 19.000 -0.138 0.000 0.810 226 A HN 0.681 nan 8.150 nan 0.000 0.446 227 E N 0.003 120.200 120.200 -0.004 0.000 2.086 227 E HA -0.265 4.085 4.350 0.001 0.000 0.200 227 E C 1.721 178.315 176.600 -0.010 0.000 1.012 227 E CA 1.708 58.088 56.400 -0.032 0.000 0.812 227 E CB -0.262 29.375 29.700 -0.104 0.000 0.743 227 E HN 0.761 nan 8.360 nan 0.000 0.453 228 E N -0.719 119.485 120.200 0.007 0.000 2.409 228 E HA -0.126 4.224 4.350 0.001 0.000 0.198 228 E C 0.922 177.366 176.600 -0.259 0.000 1.024 228 E CA 0.535 56.863 56.400 -0.119 0.000 0.861 228 E CB 0.024 29.631 29.700 -0.154 0.000 0.788 228 E HN 0.302 nan 8.360 nan 0.000 0.521 229 F N -0.684 119.225 119.950 -0.067 0.000 2.661 229 F HA 0.288 4.816 4.527 0.001 0.000 0.306 229 F C 1.354 177.132 175.800 -0.036 0.000 1.094 229 F CA -0.074 57.893 58.000 -0.054 0.000 1.254 229 F CB 1.207 40.146 39.000 -0.102 0.000 1.040 229 F HN -0.044 nan 8.300 nan 0.000 0.562 230 G N 2.022 110.877 108.800 0.091 0.000 2.249 230 G HA2 -0.319 3.641 3.960 0.001 0.000 0.273 230 G HA3 -0.319 3.641 3.960 0.001 0.000 0.273 230 G C -0.020 174.918 174.900 0.063 0.000 1.036 230 G CA 0.059 45.191 45.100 0.054 0.000 0.824 230 G HN 0.388 nan 8.290 nan 0.000 0.504 231 I N -0.022 120.560 120.570 0.019 0.000 2.354 231 I HA 0.328 4.498 4.170 0.001 0.000 0.292 231 I C 0.531 176.628 176.117 -0.034 0.000 0.989 231 I CA -0.758 60.505 61.300 -0.062 0.000 1.188 231 I CB 1.486 39.316 38.000 -0.283 0.000 1.342 231 I HN -0.055 nan 8.210 nan 0.000 0.457 232 K N 6.333 126.745 120.400 0.020 0.000 2.174 232 K HA 0.568 4.888 4.320 0.001 0.000 0.275 232 K C -0.794 175.815 176.600 0.015 0.000 1.015 232 K CA -0.536 55.769 56.287 0.029 0.000 0.933 232 K CB 1.747 34.272 32.500 0.043 0.000 1.025 232 K HN 0.433 nan 8.250 nan 0.000 0.463 233 I N 1.309 121.845 120.570 -0.057 0.000 2.377 233 I HA 0.070 4.240 4.170 0.001 0.000 0.293 233 I C -0.059 175.947 176.117 -0.184 0.000 0.987 233 I CA -0.134 61.046 61.300 -0.200 0.000 1.185 233 I CB 1.856 39.530 38.000 -0.543 0.000 1.341 233 I HN 0.447 nan 8.210 nan 0.000 0.455 234 S N 5.733 121.334 115.700 -0.165 0.000 2.530 234 S HA 0.455 4.926 4.470 0.001 0.000 0.322 234 S C 0.040 174.539 174.600 -0.169 0.000 1.085 234 S CA -0.470 57.666 58.200 -0.107 0.000 1.096 234 S CB 0.329 63.486 63.200 -0.070 0.000 0.988 234 S HN 0.437 nan 8.310 nan 0.000 0.466 235 F N 3.075 123.082 119.950 0.095 0.000 2.660 235 F HA 0.252 4.779 4.527 0.001 0.000 0.302 235 F C 1.451 177.301 175.800 0.084 0.000 1.103 235 F CA -0.392 57.657 58.000 0.083 0.000 1.340 235 F CB -0.105 38.919 39.000 0.039 0.000 1.048 235 F HN 0.643 nan 8.300 nan 0.000 0.551 236 H N 2.768 121.917 119.070 0.131 0.000 2.928 236 H HA 0.011 4.567 4.556 0.001 0.000 0.338 236 H C -1.736 173.651 175.328 0.097 0.000 1.047 236 H CA -0.979 55.125 56.048 0.092 0.000 1.435 236 H CB 1.477 31.259 29.762 0.033 0.000 1.428 236 H HN -0.009 nan 8.280 nan 0.000 0.590 237 P HA -0.024 nan 4.420 nan 0.000 0.229 237 P C -0.222 177.188 177.300 0.182 0.000 1.160 237 P CA 1.165 64.276 63.100 0.017 0.000 0.777 237 P CB 0.403 32.054 31.700 -0.082 0.000 0.814 238 K N -1.000 119.679 120.400 0.465 0.000 2.950 238 K HA 0.255 4.575 4.320 0.001 0.000 0.199 238 K C -2.401 174.384 176.600 0.307 0.000 1.144 238 K CA -1.747 54.761 56.287 0.368 0.000 0.983 238 K CB 0.144 32.818 32.500 0.289 0.000 1.187 238 K HN -0.195 nan 8.250 nan 0.000 0.595 239 P HA -0.098 nan 4.420 nan 0.000 0.218 239 P C -0.377 176.931 177.300 0.014 0.000 1.149 239 P CA 0.676 63.810 63.100 0.056 0.000 0.817 239 P CB 0.449 32.246 31.700 0.163 0.000 0.785 240 L N -0.181 121.080 121.223 0.064 0.000 2.381 240 L HA 0.302 4.642 4.340 0.001 0.000 0.274 240 L C 0.191 177.199 176.870 0.230 0.000 0.988 240 L CA -0.988 53.906 54.840 0.091 0.000 0.824 240 L CB 2.106 44.145 42.059 -0.032 0.000 1.263 240 L HN -0.128 nan 8.230 nan 0.000 0.410 241 K N 2.441 122.966 120.400 0.209 0.000 2.319 241 K HA 0.593 4.913 4.320 0.001 0.000 0.265 241 K C 0.479 177.250 176.600 0.285 0.000 1.000 241 K CA 0.181 56.593 56.287 0.209 0.000 0.943 241 K CB 1.008 33.600 32.500 0.153 0.000 0.950 241 K HN 0.821 nan 8.250 nan 0.000 0.485 242 G N 1.634 110.553 108.800 0.199 0.000 2.358 242 G HA2 -0.200 3.760 3.960 0.001 0.000 0.198 242 G HA3 -0.200 3.760 3.960 0.001 0.000 0.198 242 G C -0.484 174.452 174.900 0.060 0.000 1.220 242 G CA -0.227 44.952 45.100 0.131 0.000 1.187 242 G HN 0.559 nan 8.290 nan 0.000 0.544 243 D N 0.236 120.577 120.400 -0.099 0.000 2.350 243 D HA 0.175 4.815 4.640 0.001 0.000 0.213 243 D C 0.621 176.850 176.300 -0.119 0.000 1.031 243 D CA -0.064 53.844 54.000 -0.154 0.000 0.861 243 D CB -0.032 40.612 40.800 -0.261 0.000 0.926 243 D HN 0.373 nan 8.370 nan 0.000 0.520 244 W N 2.165 123.514 121.300 0.082 0.000 2.295 244 W HA 0.045 4.705 4.660 0.000 0.000 0.335 244 W C 1.004 177.579 176.519 0.093 0.000 1.351 244 W CA -0.758 56.657 57.345 0.115 0.000 1.273 244 W CB -0.068 29.507 29.460 0.192 0.000 1.214 244 W HN -0.230 nan 8.180 nan 0.000 0.563 245 N N 1.771 120.658 118.700 0.312 0.000 2.395 245 N HA 0.103 4.844 4.740 0.001 0.000 0.246 245 N C 0.676 176.294 175.510 0.180 0.000 1.246 245 N CA 0.587 53.749 53.050 0.187 0.000 0.879 245 N CB 0.454 39.025 38.487 0.140 0.000 1.098 245 N HN 0.543 nan 8.380 nan 0.000 0.444 246 G N -0.485 108.401 108.800 0.142 0.000 2.553 246 G HA2 0.554 4.514 3.960 0.001 0.000 0.278 246 G HA3 0.554 4.514 3.960 0.001 0.000 0.278 246 G C -1.040 173.923 174.900 0.106 0.000 1.349 246 G CA -0.195 44.988 45.100 0.138 0.000 1.037 246 G HN 0.649 nan 8.290 nan 0.000 0.508 247 A N -0.914 121.967 122.820 0.101 0.000 2.353 247 A HA 0.790 5.110 4.320 0.001 0.000 0.299 247 A C 0.201 177.825 177.584 0.067 0.000 1.089 247 A CA 0.122 52.201 52.037 0.069 0.000 0.736 247 A CB 1.337 20.386 19.000 0.083 0.000 1.195 247 A HN 1.390 nan 8.150 nan 0.000 0.447 248 G N -0.792 108.030 108.800 0.037 0.000 2.735 248 G HA2 0.498 4.458 3.960 0.001 0.000 0.301 248 G HA3 0.498 4.458 3.960 0.001 0.000 0.301 248 G C -0.660 174.244 174.900 0.007 0.000 1.279 248 G CA -0.342 44.798 45.100 0.067 0.000 1.019 248 G HN 1.209 nan 8.290 nan 0.000 0.497 249 C N 1.205 120.525 119.300 0.033 0.000 3.414 249 C HA 0.425 4.886 4.460 0.001 0.000 0.208 249 C C 0.350 175.358 174.990 0.029 0.000 1.422 249 C CA -0.731 58.260 59.018 -0.045 0.000 1.437 249 C CB -2.221 25.448 27.740 -0.118 0.000 1.850 249 C HN 0.768 nan 8.230 nan 0.000 0.481 250 H N 2.221 121.248 119.070 -0.071 0.000 3.243 250 H HA 0.095 4.651 4.556 0.001 0.000 0.267 250 H C 0.870 176.167 175.328 -0.052 0.000 0.875 250 H CA 0.454 56.479 56.048 -0.037 0.000 1.413 250 H CB 0.632 30.397 29.762 0.006 0.000 1.459 250 H HN 0.769 nan 8.280 nan 0.000 0.536 251 A N 5.476 128.325 122.820 0.047 0.000 2.269 251 A HA 0.125 4.446 4.320 0.001 0.000 0.302 251 A C 0.195 177.823 177.584 0.073 0.000 1.266 251 A CA -0.853 51.202 52.037 0.030 0.000 0.894 251 A CB 0.220 19.204 19.000 -0.026 0.000 1.147 251 A HN 0.720 nan 8.150 nan 0.000 0.537 252 N N 1.384 120.116 118.700 0.054 0.000 2.479 252 N HA 0.519 5.259 4.740 0.001 0.000 0.285 252 N C -0.870 174.606 175.510 -0.056 0.000 1.075 252 N CA -0.055 52.987 53.050 -0.014 0.000 0.967 252 N CB 1.937 40.357 38.487 -0.113 0.000 1.137 252 N HN 0.334 nan 8.380 nan 0.000 0.472 253 V N 0.529 120.252 119.914 -0.319 0.000 2.876 253 V HA 0.677 4.797 4.120 0.001 0.000 0.312 253 V C -0.307 175.583 176.094 -0.341 0.000 1.085 253 V CA -0.770 61.293 62.300 -0.396 0.000 0.945 253 V CB 1.915 33.392 31.823 -0.578 0.000 1.017 253 V HN 0.857 nan 8.190 nan 0.000 0.428 254 S N 1.455 117.050 115.700 -0.175 0.000 2.542 254 S HA 0.747 5.217 4.470 0.001 0.000 0.276 254 S C -0.678 173.835 174.600 -0.145 0.000 1.148 254 S CA -0.214 57.958 58.200 -0.047 0.000 0.886 254 S CB 2.071 65.296 63.200 0.041 0.000 1.109 254 S HN 1.158 nan 8.310 nan 0.000 0.458 255 T N -0.224 114.271 114.554 -0.100 0.000 2.949 255 T HA 0.519 4.870 4.350 0.001 0.000 0.287 255 T C 1.021 175.563 174.700 -0.262 0.000 1.034 255 T CA -0.867 61.125 62.100 -0.179 0.000 1.018 255 T CB 1.541 70.357 68.868 -0.087 0.000 1.135 255 T HN 0.780 nan 8.240 nan 0.000 0.532 256 K N 0.548 120.767 120.400 -0.302 0.000 2.074 256 K HA -0.222 4.098 4.320 0.001 0.000 0.209 256 K C 2.003 178.465 176.600 -0.230 0.000 1.048 256 K CA 2.164 58.265 56.287 -0.310 0.000 0.926 256 K CB -0.256 32.102 32.500 -0.238 0.000 0.713 256 K HN 0.796 nan 8.250 nan 0.000 0.444 257 E N 0.314 120.368 120.200 -0.244 0.000 2.058 257 E HA -0.233 4.118 4.350 0.001 0.000 0.194 257 E C 2.051 178.597 176.600 -0.090 0.000 0.997 257 E CA 1.742 57.957 56.400 -0.307 0.000 0.801 257 E CB -0.281 28.966 29.700 -0.756 0.000 0.746 257 E HN 0.384 nan 8.360 nan 0.000 0.450 258 M N 0.510 120.104 119.600 -0.010 0.000 2.279 258 M HA -0.080 4.400 4.480 0.001 0.000 0.264 258 M C 2.105 178.492 176.300 0.144 0.000 1.062 258 M CA 1.328 56.714 55.300 0.143 0.000 1.099 258 M CB -0.197 32.503 32.600 0.167 0.000 1.394 258 M HN 0.024 nan 8.290 nan 0.000 0.426 259 R N -0.070 120.449 120.500 0.031 0.000 2.200 259 R HA 0.080 4.420 4.340 0.001 0.000 0.208 259 R C 0.406 176.731 176.300 0.042 0.000 1.033 259 R CA 0.386 56.529 56.100 0.072 0.000 1.000 259 R CB 0.043 30.268 30.300 -0.125 0.000 0.906 259 R HN 0.487 nan 8.270 nan 0.000 0.462 260 Q N 0.860 120.620 119.800 -0.067 0.000 2.230 260 Q HA 0.247 4.588 4.340 0.001 0.000 0.248 260 Q C -2.434 173.439 176.000 -0.213 0.000 0.915 260 Q CA -2.423 53.264 55.803 -0.195 0.000 0.900 260 Q CB 0.899 29.556 28.738 -0.135 0.000 1.229 260 Q HN -0.134 nan 8.270 nan 0.000 0.439 261 P HA -0.115 nan 4.420 nan 0.000 0.264 261 P C 0.253 177.552 177.300 -0.001 0.000 1.173 261 P CA 1.283 64.213 63.100 -0.283 0.000 0.761 261 P CB 0.270 31.820 31.700 -0.250 0.000 0.794 262 G N 1.807 110.667 108.800 0.101 0.000 2.147 262 G HA2 -0.227 3.733 3.960 0.001 0.000 0.244 262 G HA3 -0.227 3.733 3.960 0.001 0.000 0.244 262 G C 1.112 176.103 174.900 0.152 0.000 1.005 262 G CA 0.162 45.322 45.100 0.100 0.000 0.713 262 G HN 0.772 nan 8.290 nan 0.000 0.515 263 G N -0.293 108.640 108.800 0.221 0.000 2.394 263 G HA2 0.040 4.000 3.960 0.001 0.000 0.215 263 G HA3 0.040 4.000 3.960 0.001 0.000 0.215 263 G C 1.609 176.624 174.900 0.191 0.000 1.165 263 G CA 1.983 47.251 45.100 0.280 0.000 0.784 263 G HN 0.753 nan 8.290 nan 0.000 0.535 264 T N 0.633 115.257 114.554 0.117 0.000 2.996 264 T HA -0.081 4.269 4.350 0.001 0.000 0.271 264 T C 2.013 176.709 174.700 -0.006 0.000 1.126 264 T CA 1.345 63.478 62.100 0.056 0.000 1.103 264 T CB -0.061 68.820 68.868 0.022 0.000 0.870 264 T HN 0.465 nan 8.240 nan 0.000 0.528 265 K N 0.649 121.007 120.400 -0.070 0.000 1.978 265 K HA -0.160 4.160 4.320 0.001 0.000 0.214 265 K C 1.758 178.209 176.600 -0.249 0.000 1.049 265 K CA 1.629 57.767 56.287 -0.249 0.000 0.939 265 K CB -0.305 31.892 32.500 -0.504 0.000 0.721 265 K HN 0.368 nan 8.250 nan 0.000 0.441 266 Y N 0.964 121.278 120.300 0.024 0.000 2.352 266 Y HA -0.066 4.484 4.550 0.001 0.000 0.292 266 Y C 2.134 178.053 175.900 0.032 0.000 1.136 266 Y CA 0.772 58.887 58.100 0.026 0.000 1.227 266 Y CB -0.246 38.235 38.460 0.034 0.000 0.991 266 Y HN 0.075 nan 8.280 nan 0.000 0.545 267 I N 0.203 120.882 120.570 0.182 0.000 2.163 267 I HA -0.308 3.863 4.170 0.001 0.000 0.243 267 I C 2.157 178.255 176.117 -0.031 0.000 1.085 267 I CA 1.676 63.050 61.300 0.123 0.000 1.347 267 I CB -0.348 37.743 38.000 0.152 0.000 1.044 267 I HN 0.262 nan 8.210 nan 0.000 0.408 268 E N 0.314 120.495 120.200 -0.031 0.000 2.077 268 E HA -0.257 4.093 4.350 0.001 0.000 0.193 268 E C 2.255 178.811 176.600 -0.074 0.000 0.989 268 E CA 1.097 57.458 56.400 -0.065 0.000 0.800 268 E CB -0.033 29.632 29.700 -0.058 0.000 0.746 268 E HN 0.510 nan 8.360 nan 0.000 0.452 269 Q N 0.122 119.892 119.800 -0.050 0.000 2.061 269 Q HA -0.209 4.132 4.340 0.001 0.000 0.204 269 Q C 2.332 178.306 176.000 -0.044 0.000 0.984 269 Q CA 1.414 57.197 55.803 -0.034 0.000 0.846 269 Q CB -0.264 28.483 28.738 0.016 0.000 0.902 269 Q HN 0.258 nan 8.270 nan 0.000 0.421 270 A N 1.229 124.026 122.820 -0.038 0.000 1.883 270 A HA -0.212 4.108 4.320 0.001 0.000 0.217 270 A C 2.084 179.546 177.584 -0.202 0.000 1.186 270 A CA 1.470 53.458 52.037 -0.081 0.000 0.624 270 A CB -0.843 18.130 19.000 -0.044 0.000 0.822 270 A HN 0.336 nan 8.150 nan 0.000 0.444 271 I N -0.731 119.658 120.570 -0.301 0.000 2.248 271 I HA -0.289 3.882 4.170 0.001 0.000 0.248 271 I C 2.581 178.622 176.117 -0.126 0.000 1.107 271 I CA 1.871 63.030 61.300 -0.235 0.000 1.373 271 I CB -0.318 37.573 38.000 -0.182 0.000 1.055 271 I HN 0.533 nan 8.210 nan 0.000 0.418 272 E N 1.249 121.371 120.200 -0.130 0.000 2.046 272 E HA -0.204 4.146 4.350 0.001 0.000 0.190 272 E C 2.169 178.655 176.600 -0.191 0.000 0.982 272 E CA 0.958 57.270 56.400 -0.147 0.000 0.800 272 E CB 0.159 29.797 29.700 -0.102 0.000 0.756 272 E HN 0.418 nan 8.360 nan 0.000 0.449 273 K N 0.472 120.787 120.400 -0.141 0.000 2.063 273 K HA -0.174 4.147 4.320 0.001 0.000 0.208 273 K C 2.320 178.794 176.600 -0.210 0.000 1.048 273 K CA 1.188 57.394 56.287 -0.135 0.000 0.928 273 K CB -0.305 32.154 32.500 -0.069 0.000 0.713 273 K HN 0.206 nan 8.250 nan 0.000 0.442 274 L N 1.671 122.763 121.223 -0.218 0.000 2.079 274 L HA -0.212 4.128 4.340 0.001 0.000 0.210 274 L C 2.775 179.305 176.870 -0.567 0.000 1.081 274 L CA 1.527 56.197 54.840 -0.284 0.000 0.752 274 L CB -0.643 41.381 42.059 -0.059 0.000 0.896 274 L HN 0.332 nan 8.230 nan 0.000 0.433 275 S N -0.740 114.454 115.700 -0.843 0.000 2.423 275 S HA -0.188 4.283 4.470 0.001 0.000 0.231 275 S C 1.907 176.083 174.600 -0.706 0.000 1.014 275 S CA 0.907 58.236 58.200 -1.451 0.000 0.965 275 S CB -0.131 62.444 63.200 -1.042 0.000 0.785 275 S HN 0.270 nan 8.310 nan 0.000 0.495 276 K N 0.717 120.864 120.400 -0.423 0.000 2.305 276 K HA 0.252 4.572 4.320 0.001 0.000 0.199 276 K C 1.607 178.084 176.600 -0.206 0.000 1.047 276 K CA 0.513 56.648 56.287 -0.254 0.000 0.976 276 K CB 0.074 32.468 32.500 -0.176 0.000 0.765 276 K HN 0.282 nan 8.250 nan 0.000 0.474 277 R N -0.854 119.491 120.500 -0.258 0.000 2.700 277 R HA 0.091 4.432 4.340 0.001 0.000 0.377 277 R C 0.610 176.776 176.300 -0.223 0.000 1.130 277 R CA -0.034 55.941 56.100 -0.207 0.000 1.055 277 R CB 0.089 30.276 30.300 -0.189 0.000 1.387 277 R HN 0.232 nan 8.270 nan 0.000 0.580 278 H N 0.537 119.456 119.070 -0.252 0.000 2.352 278 H HA -0.072 4.484 4.556 0.001 0.000 0.299 278 H C 1.884 177.172 175.328 -0.066 0.000 1.097 278 H CA 2.250 58.235 56.048 -0.104 0.000 1.311 278 H CB 0.334 30.122 29.762 0.043 0.000 1.377 278 H HN 0.299 nan 8.280 nan 0.000 0.504 279 A N 0.371 123.159 122.820 -0.053 0.000 1.898 279 A HA -0.133 4.187 4.320 0.001 0.000 0.216 279 A C 2.224 179.723 177.584 -0.141 0.000 1.181 279 A CA 1.693 53.672 52.037 -0.097 0.000 0.620 279 A CB -0.342 18.646 19.000 -0.020 0.000 0.819 279 A HN 0.573 nan 8.150 nan 0.000 0.442 280 E N -0.664 119.474 120.200 -0.103 0.000 2.106 280 E HA -0.127 4.223 4.350 0.001 0.000 0.192 280 E C 1.865 178.398 176.600 -0.112 0.000 0.984 280 E CA 1.281 57.625 56.400 -0.093 0.000 0.806 280 E CB -0.337 29.344 29.700 -0.033 0.000 0.750 280 E HN 0.798 nan 8.360 nan 0.000 0.458 281 H N -0.184 118.674 119.070 -0.353 0.000 2.276 281 H HA -0.057 4.499 4.556 0.001 0.000 0.301 281 H C 2.006 176.883 175.328 -0.751 0.000 1.073 281 H CA 0.955 56.635 56.048 -0.613 0.000 1.311 281 H CB 0.061 29.355 29.762 -0.780 0.000 1.379 281 H HN 0.092 nan 8.280 nan 0.000 0.494 282 I N 1.481 121.744 120.570 -0.512 0.000 2.181 282 I HA -0.331 3.839 4.170 0.001 0.000 0.247 282 I C 2.462 178.510 176.117 -0.115 0.000 1.081 282 I CA 1.449 62.568 61.300 -0.302 0.000 1.340 282 I CB -0.783 37.025 38.000 -0.319 0.000 1.036 282 I HN 0.256 nan 8.210 nan 0.000 0.417 283 K N 0.607 120.912 120.400 -0.157 0.000 2.103 283 K HA -0.155 4.165 4.320 0.001 0.000 0.207 283 K C 1.831 178.371 176.600 -0.100 0.000 1.048 283 K CA 0.949 57.153 56.287 -0.139 0.000 0.930 283 K CB 0.142 32.498 32.500 -0.240 0.000 0.716 283 K HN 0.227 nan 8.250 nan 0.000 0.444 284 L N -0.926 120.241 121.223 -0.093 0.000 2.077 284 L HA -0.055 4.285 4.340 0.001 0.000 0.225 284 L C 1.041 178.096 176.870 0.308 0.000 1.117 284 L CA 0.830 55.764 54.840 0.157 0.000 2.064 284 L CB -1.086 41.062 42.059 0.148 0.000 1.738 284 L HN 0.285 nan 8.230 nan 0.000 0.927 285 Y N 0.530 120.858 120.300 0.047 0.000 4.808 285 Y HA -0.274 4.276 4.550 0.001 0.000 0.212 285 Y C 0.880 176.812 175.900 0.053 0.000 1.003 285 Y CA 0.347 58.472 58.100 0.042 0.000 1.871 285 Y CB -1.457 37.022 38.460 0.032 0.000 1.610 285 Y HN 0.702 nan 8.280 nan 0.000 0.556 286 G N -0.182 108.738 108.800 0.200 0.000 2.906 286 G HA2 0.119 4.080 3.960 0.001 0.000 0.686 286 G HA3 0.119 4.080 3.960 0.001 0.000 0.686 286 G C -0.371 174.593 174.900 0.106 0.000 1.170 286 G CA -0.598 44.575 45.100 0.121 0.000 0.775 286 G HN 0.788 nan 8.290 nan 0.000 0.630 287 S N 0.655 116.403 115.700 0.079 0.000 2.603 287 S HA 0.511 4.981 4.470 0.001 0.000 0.268 287 S C 0.700 175.298 174.600 -0.004 0.000 1.317 287 S CA 0.390 58.626 58.200 0.060 0.000 1.012 287 S CB 1.213 64.454 63.200 0.068 0.000 0.926 287 S HN 2.011 nan 8.310 nan 0.000 0.539 288 D N -0.471 119.940 120.400 0.019 0.000 2.781 288 D HA -0.229 4.411 4.640 0.001 0.000 0.225 288 D C 0.378 176.676 176.300 -0.002 0.000 1.177 288 D CA 0.911 54.920 54.000 0.015 0.000 0.620 288 D CB -1.707 39.114 40.800 0.036 0.000 1.038 288 D HN 0.544 nan 8.370 nan 0.000 0.415 289 N N 0.748 119.465 118.700 0.028 0.000 2.453 289 N HA -0.122 4.619 4.740 0.001 0.000 0.183 289 N C 1.035 176.588 175.510 0.071 0.000 1.041 289 N CA 1.342 54.423 53.050 0.052 0.000 0.900 289 N CB -0.046 38.492 38.487 0.085 0.000 0.961 289 N HN 0.562 nan 8.380 nan 0.000 0.443 290 D N -0.136 120.306 120.400 0.071 0.000 2.221 290 D HA -0.205 4.435 4.640 0.001 0.000 0.204 290 D C 1.367 177.716 176.300 0.082 0.000 0.982 290 D CA 1.053 55.099 54.000 0.077 0.000 0.857 290 D CB -0.686 40.158 40.800 0.072 0.000 0.934 290 D HN 0.492 nan 8.370 nan 0.000 0.475 291 M N -1.197 118.457 119.600 0.091 0.000 2.581 291 M HA 0.295 4.775 4.480 0.001 0.000 0.224 291 M C 0.819 177.186 176.300 0.111 0.000 1.171 291 M CA -0.140 55.226 55.300 0.109 0.000 0.993 291 M CB -0.018 32.670 32.600 0.146 0.000 1.685 291 M HN -0.106 nan 8.290 nan 0.000 0.479 302 M N 2.726 122.404 119.600 0.130 0.000 2.319 302 M HA 0.002 4.483 4.480 0.001 0.000 0.265 302 M C 1.875 178.341 176.300 0.277 0.000 1.068 302 M CA 2.074 57.480 55.300 0.178 0.000 1.118 302 M CB -1.306 31.364 32.600 0.116 0.000 1.395 302 M HN 0.921 nan 8.290 nan 0.000 0.435 303 T N -2.990 111.682 114.554 0.196 0.000 3.000 303 T HA 0.403 4.753 4.350 0.001 0.000 0.248 303 T C 0.804 175.542 174.700 0.063 0.000 1.034 303 T CA 0.105 62.310 62.100 0.174 0.000 1.060 303 T CB 0.017 68.940 68.868 0.091 0.000 0.983 303 T HN 0.203 nan 8.240 nan 0.000 0.482 304 A N 1.413 124.227 122.820 -0.011 0.000 2.331 304 A HA 0.654 4.974 4.320 0.001 0.000 0.283 304 A C -0.937 176.455 177.584 -0.319 0.000 1.142 304 A CA -0.688 51.279 52.037 -0.118 0.000 0.812 304 A CB 0.059 19.027 19.000 -0.055 0.000 1.074 304 A HN 0.539 nan 8.150 nan 0.000 0.497 305 F N 3.022 122.678 119.950 -0.490 0.000 2.444 305 F HA 0.590 5.117 4.527 0.001 0.000 0.342 305 F C 0.370 176.051 175.800 -0.198 0.000 1.121 305 F CA 0.182 57.908 58.000 -0.457 0.000 0.997 305 F CB 1.564 40.265 39.000 -0.499 0.000 1.130 305 F HN 0.704 nan 8.300 nan 0.000 0.454 306 S N 3.545 118.949 115.700 -0.494 0.000 2.618 306 S HA 0.893 5.363 4.470 0.001 0.000 0.277 306 S C -1.052 173.320 174.600 -0.380 0.000 1.138 306 S CA -0.303 57.758 58.200 -0.232 0.000 0.844 306 S CB 1.656 64.778 63.200 -0.131 0.000 1.127 306 S HN 1.025 nan 8.310 nan 0.000 0.474 307 S N -0.258 115.364 115.700 -0.130 0.000 2.579 307 S HA 0.981 5.451 4.470 0.001 0.000 0.272 307 S C -0.241 174.332 174.600 -0.045 0.000 1.141 307 S CA -0.388 57.752 58.200 -0.100 0.000 0.843 307 S CB 1.089 64.281 63.200 -0.014 0.000 1.122 307 S HN 2.234 nan 8.310 nan 0.000 0.468 308 G N 0.111 108.889 108.800 -0.037 0.000 2.387 308 G HA2 0.481 4.441 3.960 0.001 0.000 0.294 308 G HA3 0.481 4.441 3.960 0.001 0.000 0.294 308 G C -1.460 173.428 174.900 -0.019 0.000 1.509 308 G CA -0.475 44.610 45.100 -0.025 0.000 0.806 308 G HN 1.054 nan 8.290 nan 0.000 0.546 309 V N 1.151 121.054 119.914 -0.018 0.000 2.811 309 V HA 0.431 4.552 4.120 0.001 0.000 0.302 309 V C 1.493 177.578 176.094 -0.015 0.000 1.063 309 V CA 0.870 63.160 62.300 -0.018 0.000 1.088 309 V CB 1.059 32.869 31.823 -0.022 0.000 0.982 309 V HN 2.534 nan 8.190 nan 0.000 0.485 310 A N 3.962 126.776 122.820 -0.011 0.000 1.999 310 A HA -0.202 4.118 4.320 0.001 0.000 0.261 310 A C 0.353 177.934 177.584 -0.005 0.000 1.316 310 A CA 0.986 53.020 52.037 -0.003 0.000 0.752 310 A CB -1.375 17.622 19.000 -0.005 0.000 1.166 310 A HN 0.854 nan 8.150 nan 0.000 0.311 311 N N 0.006 118.704 118.700 -0.004 0.000 2.685 311 N HA 0.252 4.993 4.740 0.001 0.000 0.252 311 N C 0.611 176.114 175.510 -0.012 0.000 1.261 311 N CA -0.547 52.495 53.050 -0.013 0.000 0.768 311 N CB 0.756 39.228 38.487 -0.025 0.000 1.304 311 N HN 0.507 nan 8.380 nan 0.000 0.536 312 R N 0.136 120.635 120.500 -0.002 0.000 2.346 312 R HA 0.113 4.454 4.340 0.001 0.000 0.199 312 R C 1.369 177.666 176.300 -0.006 0.000 1.015 312 R CA 0.662 56.767 56.100 0.008 0.000 1.058 312 R CB 0.294 30.608 30.300 0.024 0.000 0.921 312 R HN 0.369 nan 8.270 nan 0.000 0.475 313 G N 0.022 108.809 108.800 -0.022 0.000 2.762 313 G HA2 -0.053 3.907 3.960 0.001 0.000 0.209 313 G HA3 -0.053 3.907 3.960 0.001 0.000 0.209 313 G C 0.429 175.298 174.900 -0.053 0.000 1.134 313 G CA -0.196 44.887 45.100 -0.029 0.000 0.781 313 G HN 0.224 nan 8.290 nan 0.000 0.528 314 S N 0.240 115.897 115.700 -0.071 0.000 2.655 314 S HA 0.416 4.887 4.470 0.001 0.000 0.265 314 S C 1.280 175.784 174.600 -0.160 0.000 1.240 314 S CA -0.079 58.047 58.200 -0.123 0.000 0.986 314 S CB 1.724 64.849 63.200 -0.125 0.000 0.985 314 S HN 0.004 nan 8.310 nan 0.000 0.562 315 S N -0.088 115.440 115.700 -0.287 0.000 2.357 315 S HA 0.151 4.621 4.470 0.001 0.000 0.221 315 S C 0.661 175.130 174.600 -0.219 0.000 1.031 315 S CA 0.656 58.671 58.200 -0.308 0.000 0.982 315 S CB -0.278 62.525 63.200 -0.661 0.000 0.853 315 S HN 0.558 nan 8.310 nan 0.000 0.458 316 I N 1.416 121.829 120.570 -0.262 0.000 2.465 316 I HA 0.453 4.623 4.170 0.001 0.000 0.291 316 I C -0.091 176.017 176.117 -0.015 0.000 1.014 316 I CA -0.440 60.838 61.300 -0.036 0.000 1.093 316 I CB 1.675 39.689 38.000 0.024 0.000 1.267 316 I HN 0.096 nan 8.210 nan 0.000 0.431 317 R N 6.713 127.250 120.500 0.062 0.000 2.480 317 R HA 0.639 4.979 4.340 0.001 0.000 0.306 317 R C -1.388 174.960 176.300 0.081 0.000 0.958 317 R CA -0.566 55.560 56.100 0.043 0.000 0.861 317 R CB 1.605 31.922 30.300 0.029 0.000 1.171 317 R HN 0.596 nan 8.270 nan 0.000 0.445 318 I N 6.491 127.081 120.570 0.034 0.000 2.304 318 I HA 0.288 4.458 4.170 0.001 0.000 0.291 318 I C -2.020 174.069 176.117 -0.046 0.000 1.018 318 I CA -2.554 58.746 61.300 -0.001 0.000 1.260 318 I CB 1.625 39.618 38.000 -0.011 0.000 1.390 318 I HN 0.400 nan 8.210 nan 0.000 0.475 319 P HA 0.031 nan 4.420 nan 0.000 0.264 319 P C 0.674 177.923 177.300 -0.085 0.000 1.193 319 P CA -0.046 63.001 63.100 -0.088 0.000 0.763 319 P CB 0.546 32.139 31.700 -0.177 0.000 0.810 320 R N 2.430 122.905 120.500 -0.041 0.000 2.103 320 R HA -0.179 4.162 4.340 0.001 0.000 0.242 320 R C 1.725 177.991 176.300 -0.057 0.000 1.142 320 R CA 2.379 58.456 56.100 -0.039 0.000 0.960 320 R CB -0.514 29.776 30.300 -0.018 0.000 0.858 320 R HN 0.493 nan 8.270 nan 0.000 0.439 321 S N 0.049 115.715 115.700 -0.057 0.000 2.359 321 S HA -0.164 4.307 4.470 0.001 0.000 0.223 321 S C 2.067 176.588 174.600 -0.132 0.000 1.039 321 S CA 1.645 59.804 58.200 -0.068 0.000 1.042 321 S CB -0.586 62.594 63.200 -0.034 0.000 0.915 321 S HN 0.144 nan 8.310 nan 0.000 0.439 322 V N 2.422 122.223 119.914 -0.188 0.000 2.255 322 V HA -0.245 3.875 4.120 0.001 0.000 0.247 322 V C 2.833 178.824 176.094 -0.172 0.000 1.051 322 V CA 1.803 63.955 62.300 -0.247 0.000 1.018 322 V CB -1.443 30.180 31.823 -0.333 0.000 0.641 322 V HN 0.584 nan 8.190 nan 0.000 0.445 323 A N 0.238 122.988 122.820 -0.117 0.000 1.873 323 A HA -0.308 4.012 4.320 0.001 0.000 0.218 323 A C 2.472 180.020 177.584 -0.060 0.000 1.193 323 A CA 3.262 55.257 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 0.553 nan 8.150 nan 0.000 0.447 324 K N -0.224 120.139 120.400 -0.063 0.000 2.152 324 K HA -0.124 4.196 4.320 0.001 0.000 0.206 324 K C 1.700 178.270 176.600 -0.050 0.000 1.048 324 K CA 1.862 58.123 56.287 -0.044 0.000 0.933 324 K CB -0.669 31.810 32.500 -0.036 0.000 0.721 324 K HN 0.764 nan 8.250 nan 0.000 0.447 325 E N -1.991 118.142 120.200 -0.112 0.000 2.447 325 E HA 0.182 4.533 4.350 0.001 0.000 0.195 325 E C 1.075 177.628 176.600 -0.078 0.000 1.028 325 E CA 0.302 56.612 56.400 -0.150 0.000 0.876 325 E CB 0.415 29.897 29.700 -0.364 0.000 0.885 325 E HN 0.667 nan 8.360 nan 0.000 0.500 326 G N 1.232 110.006 108.800 -0.044 0.000 2.179 326 G HA2 -0.292 3.668 3.960 0.001 0.000 0.260 326 G HA3 -0.292 3.668 3.960 0.001 0.000 0.260 326 G C -0.151 174.882 174.900 0.222 0.000 0.977 326 G CA 0.931 46.090 45.100 0.099 0.000 0.641 326 G HN 0.330 nan 8.290 nan 0.000 0.533 327 Y N -3.457 116.857 120.300 0.023 0.000 2.656 327 Y HA 0.733 5.284 4.550 0.001 0.000 0.334 327 Y C 0.661 176.581 175.900 0.033 0.000 1.179 327 Y CA -0.565 57.559 58.100 0.040 0.000 1.050 327 Y CB 0.826 39.315 38.460 0.047 0.000 1.308 327 Y HN 1.510 nan 8.280 nan 0.000 0.456 328 G N 0.640 109.527 108.800 0.145 0.000 2.350 328 G HA2 0.294 4.254 3.960 0.001 0.000 0.085 328 G HA3 0.294 4.254 3.960 0.001 0.000 0.085 328 G C -1.712 173.304 174.900 0.193 0.000 1.159 328 G CA 0.022 45.179 45.100 0.096 0.000 1.146 328 G HN 1.541 nan 8.290 nan 0.000 0.449 329 Y N -0.652 119.703 120.300 0.090 0.000 2.689 329 Y HA 0.842 5.393 4.550 0.001 0.000 0.333 329 Y C -0.676 175.316 175.900 0.154 0.000 1.190 329 Y CA -1.907 56.239 58.100 0.076 0.000 1.063 329 Y CB 0.881 39.339 38.460 -0.003 0.000 1.294 329 Y HN 1.151 nan 8.280 nan 0.000 0.466 330 F N -0.814 119.282 119.950 0.244 0.000 2.598 330 F HA 0.737 5.264 4.527 0.001 0.000 0.327 330 F C -0.716 175.273 175.800 0.315 0.000 1.057 330 F CA -1.342 56.750 58.000 0.154 0.000 0.957 330 F CB 2.073 41.141 39.000 0.113 0.000 1.278 330 F HN 0.677 nan 8.300 nan 0.000 0.484 331 E N 1.613 122.032 120.200 0.364 0.000 2.114 331 E HA 0.109 4.459 4.350 0.001 0.000 0.266 331 E C -1.555 175.195 176.600 0.250 0.000 0.896 331 E CA -0.694 55.857 56.400 0.253 0.000 0.750 331 E CB 0.755 30.586 29.700 0.217 0.000 1.121 331 E HN 0.673 nan 8.360 nan 0.000 0.413 332 D N 4.333 124.886 120.400 0.254 0.000 2.336 332 D HA 0.057 4.698 4.640 0.001 0.000 0.249 332 D C 0.394 176.703 176.300 0.014 0.000 1.213 332 D CA -0.061 54.081 54.000 0.238 0.000 0.870 332 D CB 0.616 41.647 40.800 0.384 0.000 1.076 332 D HN 0.504 nan 8.370 nan 0.000 0.483 333 R N 3.195 123.618 120.500 -0.127 0.000 2.334 333 R HA 0.159 4.499 4.340 0.001 0.000 0.220 333 R C 1.450 177.651 176.300 -0.165 0.000 0.917 333 R CA -0.114 55.695 56.100 -0.484 0.000 1.073 333 R CB 0.549 30.513 30.300 -0.561 0.000 1.056 333 R HN 0.299 nan 8.270 nan 0.000 0.506 334 R N 1.015 121.547 120.500 0.052 0.000 2.093 334 R HA 0.051 4.391 4.340 0.001 0.000 0.224 334 R C -1.587 174.812 176.300 0.164 0.000 1.101 334 R CA 0.155 56.380 56.100 0.209 0.000 0.979 334 R CB -1.211 29.360 30.300 0.450 0.000 0.877 334 R HN 0.145 nan 8.270 nan 0.000 0.441 335 P HA 0.026 nan 4.420 nan 0.000 0.268 335 P C -0.868 176.394 177.300 -0.064 0.000 1.204 335 P CA 0.282 63.178 63.100 -0.340 0.000 0.768 335 P CB 1.026 32.343 31.700 -0.639 0.000 0.842 336 A N 2.382 125.191 122.820 -0.018 0.000 2.271 336 A HA 0.286 4.607 4.320 0.001 0.000 0.288 336 A C 1.915 179.499 177.584 0.000 0.000 1.094 336 A CA 0.159 52.209 52.037 0.023 0.000 0.828 336 A CB -0.102 18.918 19.000 0.033 0.000 1.091 336 A HN 0.497 nan 8.150 nan 0.000 0.493 337 S N 0.436 116.161 115.700 0.041 0.000 2.402 337 S HA -0.194 4.276 4.470 0.001 0.000 0.233 337 S C 1.338 175.987 174.600 0.081 0.000 1.030 337 S CA 1.987 60.239 58.200 0.087 0.000 1.003 337 S CB -0.657 62.641 63.200 0.163 0.000 0.813 337 S HN 0.900 nan 8.310 nan 0.000 0.477 338 N N 0.805 119.533 118.700 0.047 0.000 2.314 338 N HA 0.090 4.831 4.740 0.001 0.000 0.200 338 N C 0.181 175.654 175.510 -0.061 0.000 1.135 338 N CA -0.298 52.757 53.050 0.007 0.000 0.835 338 N CB -0.747 37.770 38.487 0.050 0.000 0.989 338 N HN 0.344 nan 8.380 nan 0.000 0.478 339 I N 1.537 122.052 120.570 -0.092 0.000 2.892 339 I HA 0.016 4.186 4.170 0.001 0.000 0.287 339 I C 0.008 176.042 176.117 -0.138 0.000 1.205 339 I CA -0.822 60.429 61.300 -0.082 0.000 1.409 339 I CB 0.315 38.234 38.000 -0.135 0.000 1.367 339 I HN 0.103 nan 8.210 nan 0.000 0.597 340 D N 8.581 128.994 120.400 0.022 0.000 2.347 340 D HA 0.247 4.888 4.640 0.001 0.000 0.235 340 D C -1.767 174.527 176.300 -0.010 0.000 1.149 340 D CA -2.193 51.865 54.000 0.097 0.000 0.850 340 D CB 1.434 42.484 40.800 0.416 0.000 1.061 340 D HN 0.283 nan 8.370 nan 0.000 0.487 341 P HA -0.217 nan 4.420 nan 0.000 0.216 341 P C 0.992 178.243 177.300 -0.082 0.000 1.150 341 P CA 1.130 64.050 63.100 -0.300 0.000 0.843 341 P CB 0.093 31.469 31.700 -0.540 0.000 0.787 342 Y N -0.050 120.369 120.300 0.197 0.000 2.165 342 Y HA -0.139 4.411 4.550 0.001 0.000 0.286 342 Y C 2.784 178.800 175.900 0.193 0.000 1.155 342 Y CA 0.684 58.937 58.100 0.256 0.000 1.164 342 Y CB -1.665 37.003 38.460 0.347 0.000 0.978 342 Y HN -0.148 nan 8.280 nan 0.000 0.513 343 L N -1.484 119.952 121.223 0.355 0.000 2.027 343 L HA -0.191 4.149 4.340 0.001 0.000 0.206 343 L C 2.358 179.303 176.870 0.126 0.000 1.074 343 L CA 0.960 55.942 54.840 0.237 0.000 0.745 343 L CB -0.863 41.373 42.059 0.295 0.000 0.898 343 L HN 0.075 nan 8.230 nan 0.000 0.433 344 V N 0.174 120.131 119.914 0.072 0.000 2.237 344 V HA -0.309 3.811 4.120 0.001 0.000 0.245 344 V C 2.794 178.859 176.094 -0.048 0.000 1.046 344 V CA 2.545 64.847 62.300 0.002 0.000 1.007 344 V CB -0.852 30.870 31.823 -0.169 0.000 0.638 344 V HN 0.686 nan 8.190 nan 0.000 0.445 345 T N -1.619 112.832 114.554 -0.172 0.000 2.788 345 T HA -0.104 4.247 4.350 0.001 0.000 0.268 345 T C 1.927 176.678 174.700 0.085 0.000 1.044 345 T CA 1.555 63.428 62.100 -0.379 0.000 1.139 345 T CB -0.924 67.484 68.868 -0.766 0.000 0.867 345 T HN 0.494 nan 8.240 nan 0.000 0.454 346 G N 1.435 110.286 108.800 0.085 0.000 2.511 346 G HA2 -0.124 3.837 3.960 0.001 0.000 0.216 346 G HA3 -0.124 3.837 3.960 0.001 0.000 0.216 346 G C 1.501 176.358 174.900 -0.073 0.000 1.218 346 G CA 0.777 45.824 45.100 -0.090 0.000 0.788 346 G HN 0.546 nan 8.290 nan 0.000 0.560 347 I N 0.053 120.598 120.570 -0.041 0.000 2.493 347 I HA -0.072 4.098 4.170 0.001 0.000 0.254 347 I C 2.635 178.755 176.117 0.005 0.000 1.160 347 I CA 1.146 62.398 61.300 -0.080 0.000 1.445 347 I CB 0.029 37.888 38.000 -0.236 0.000 1.086 347 I HN 0.285 nan 8.210 nan 0.000 0.433 348 M N 0.150 119.807 119.600 0.094 0.000 2.080 348 M HA -0.283 4.198 4.480 0.001 0.000 0.260 348 M C 2.526 179.025 176.300 0.332 0.000 1.068 348 M CA 2.165 57.672 55.300 0.344 0.000 1.109 348 M CB -0.786 32.091 32.600 0.463 0.000 1.342 348 M HN 0.466 nan 8.290 nan 0.000 0.405 349 C N 0.496 119.970 119.300 0.290 0.000 2.432 349 C HA -0.177 4.283 4.460 0.001 0.000 0.277 349 C C 2.665 177.657 174.990 0.004 0.000 1.249 349 C CA 1.829 60.951 59.018 0.172 0.000 1.725 349 C CB -1.323 26.490 27.740 0.121 0.000 2.028 349 C HN 0.799 nan 8.230 nan 0.000 0.477 350 E N 0.070 120.276 120.200 0.009 0.000 2.086 350 E HA -0.307 4.044 4.350 0.001 0.000 0.200 350 E C 1.992 178.619 176.600 0.045 0.000 1.012 350 E CA 2.593 59.005 56.400 0.019 0.000 0.812 350 E CB -0.386 29.326 29.700 0.020 0.000 0.743 350 E HN 0.799 nan 8.360 nan 0.000 0.453 351 T N -2.282 112.343 114.554 0.119 0.000 3.051 351 T HA 0.087 4.437 4.350 0.001 0.000 0.255 351 T C 1.810 176.556 174.700 0.078 0.000 1.085 351 T CA 0.688 62.855 62.100 0.111 0.000 1.109 351 T CB 0.267 69.240 68.868 0.174 0.000 0.921 351 T HN 0.074 nan 8.240 nan 0.000 0.488 352 V N 0.420 120.400 119.914 0.110 0.000 2.500 352 V HA 0.031 4.152 4.120 0.001 0.000 0.243 352 V C 2.779 178.880 176.094 0.012 0.000 1.039 352 V CA 1.231 63.593 62.300 0.104 0.000 1.053 352 V CB -0.293 31.664 31.823 0.223 0.000 0.695 352 V HN 0.643 nan 8.190 nan 0.000 0.463 353 C N -0.432 118.800 119.300 -0.115 0.000 2.611 353 C HA 0.628 5.089 4.460 0.001 0.000 0.282 353 C C 1.175 175.988 174.990 -0.295 0.000 1.321 353 C CA 0.267 59.086 59.018 -0.332 0.000 1.747 353 C CB -0.487 26.785 27.740 -0.779 0.000 2.124 353 C HN 0.748 nan 8.230 nan 0.000 0.531 354 G N 0.083 108.781 108.800 -0.171 0.000 2.535 354 G HA2 0.462 4.422 3.960 0.001 0.000 0.662 354 G HA3 0.462 4.422 3.960 0.001 0.000 0.662 354 G C -0.602 174.404 174.900 0.176 0.000 1.417 354 G CA -0.412 44.732 45.100 0.074 0.000 0.866 354 G HN 0.596 nan 8.290 nan 0.000 0.647 355 A N 0.855 123.744 122.820 0.115 0.000 2.366 355 A HA 0.800 5.120 4.320 0.001 0.000 0.250 355 A C 0.536 178.184 177.584 0.107 0.000 1.099 355 A CA 0.285 52.380 52.037 0.096 0.000 0.794 355 A CB 0.254 19.284 19.000 0.051 0.000 1.056 355 A HN 1.340 nan 8.150 nan 0.000 0.499 356 I N -0.333 120.275 120.570 0.063 0.000 2.686 356 I HA 0.226 4.396 4.170 0.001 0.000 0.295 356 I C 0.329 176.456 176.117 0.017 0.000 1.114 356 I CA -0.612 60.707 61.300 0.032 0.000 1.038 356 I CB 2.296 40.306 38.000 0.016 0.000 1.238 356 I HN 0.904 nan 8.210 nan 0.000 0.420 357 D N 2.930 123.336 120.400 0.010 0.000 2.312 357 D HA -0.164 4.476 4.640 0.001 0.000 0.211 357 D C 1.128 177.432 176.300 0.007 0.000 0.964 357 D CA 0.918 54.922 54.000 0.008 0.000 0.877 357 D CB -0.064 40.740 40.800 0.006 0.000 0.924 357 D HN 0.565 nan 8.370 nan 0.000 0.515 358 N N 1.154 119.856 118.700 0.003 0.000 2.396 358 N HA -0.023 4.717 4.740 0.001 0.000 0.180 358 N C -0.316 175.196 175.510 0.003 0.000 1.028 358 N CA 0.718 53.770 53.050 0.003 0.000 0.893 358 N CB 0.310 38.794 38.487 -0.005 0.000 0.967 358 N HN 0.283 nan 8.380 nan 0.000 0.440 359 A N -0.852 121.969 122.820 0.001 0.000 2.589 359 A HA 0.442 4.762 4.320 0.001 0.000 0.296 359 A C -1.984 175.600 177.584 -0.001 0.000 1.062 359 A CA -0.774 51.262 52.037 -0.002 0.000 0.686 359 A CB 1.241 20.229 19.000 -0.020 0.000 1.282 359 A HN 0.158 nan 8.150 nan 0.000 0.404 360 D N 2.646 123.044 120.400 -0.003 0.000 2.469 360 D HA 0.392 5.032 4.640 0.001 0.000 0.251 360 D C 0.823 177.111 176.300 -0.019 0.000 1.173 360 D CA -0.527 53.468 54.000 -0.009 0.000 0.882 360 D CB 0.926 41.721 40.800 -0.008 0.000 1.129 360 D HN 0.267 nan 8.370 nan 0.000 0.549 361 M N 1.563 121.146 119.600 -0.028 0.000 2.086 361 M HA -0.127 4.354 4.480 0.001 0.000 0.261 361 M C 2.128 178.393 176.300 -0.057 0.000 1.067 361 M CA 1.402 56.680 55.300 -0.037 0.000 1.116 361 M CB -1.427 31.146 32.600 -0.046 0.000 1.348 361 M HN 0.556 nan 8.290 nan 0.000 0.407 362 T N -0.325 114.175 114.554 -0.089 0.000 2.867 362 T HA -0.139 4.211 4.350 0.001 0.000 0.268 362 T C 1.866 176.485 174.700 -0.135 0.000 1.057 362 T CA 1.322 63.318 62.100 -0.174 0.000 1.136 362 T CB 0.059 68.828 68.868 -0.165 0.000 0.874 362 T HN 0.364 nan 8.240 nan 0.000 0.466 363 K N 0.515 120.883 120.400 -0.053 0.000 2.057 363 K HA -0.039 4.282 4.320 0.001 0.000 0.207 363 K C 1.208 177.836 176.600 0.048 0.000 1.049 363 K CA 0.964 57.248 56.287 -0.005 0.000 0.931 363 K CB -0.232 32.267 32.500 -0.002 0.000 0.714 363 K HN 0.376 nan 8.250 nan 0.000 0.440 364 E N 0.745 120.961 120.200 0.027 0.000 2.070 364 E HA -0.121 4.230 4.350 0.001 0.000 0.249 364 E C -1.321 175.344 176.600 0.109 0.000 1.247 364 E CA 0.509 56.907 56.400 -0.003 0.000 1.009 364 E CB -0.589 29.071 29.700 -0.066 0.000 1.093 364 E HN 0.040 nan 8.360 nan 0.000 0.443 365 F N 2.631 122.478 119.950 -0.171 0.000 3.181 365 F HA 0.123 4.650 4.527 0.001 0.000 0.418 365 F C -0.636 175.114 175.800 -0.082 0.000 1.117 365 F CA -0.579 57.346 58.000 -0.124 0.000 1.255 365 F CB 0.327 39.277 39.000 -0.083 0.000 2.615 365 F HN 0.358 nan 8.300 nan 0.000 0.640 366 E N 0.000 120.151 120.200 -0.082 0.000 2.725 366 E HA 0.000 4.350 4.350 0.001 0.000 0.291 366 E CA 0.000 56.342 56.400 -0.098 0.000 0.976 366 E CB 0.000 29.657 29.700 -0.071 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440