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_J 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 0.009 0.000 0.893 21 R CA 0.000 56.107 56.100 0.011 0.000 0.921 21 R CB 0.000 30.305 30.300 0.009 0.000 0.687 22 G N 0.256 109.063 108.800 0.011 0.000 2.268 22 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.240 22 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.240 22 G C 0.244 175.150 174.900 0.009 0.000 1.010 22 G CA 0.277 45.382 45.100 0.009 0.000 0.618 22 G HN 0.364 nan 8.290 nan 0.000 0.516 23 R N -0.371 120.135 120.500 0.010 0.000 2.607 23 R HA 0.766 5.106 4.340 -0.000 0.000 0.261 23 R C -0.209 176.103 176.300 0.019 0.000 1.051 23 R CA -0.750 55.356 56.100 0.009 0.000 1.110 23 R CB 0.796 31.098 30.300 0.004 0.000 1.158 23 R HN 0.140 nan 8.270 nan 0.000 0.543 24 I N 1.520 122.101 120.570 0.019 0.000 2.646 24 I HA 0.399 4.569 4.170 -0.000 0.000 0.299 24 I C -0.335 175.809 176.117 0.045 0.000 1.036 24 I CA -0.994 60.328 61.300 0.036 0.000 1.074 24 I CB 1.948 39.966 38.000 0.030 0.000 1.258 24 I HN 0.475 nan 8.210 nan 0.000 0.430 25 I N 4.232 124.846 120.570 0.074 0.000 2.378 25 I HA 0.579 4.749 4.170 -0.000 0.000 0.291 25 I C 0.015 176.213 176.117 0.136 0.000 0.992 25 I CA -0.725 60.632 61.300 0.094 0.000 1.154 25 I CB 1.842 39.907 38.000 0.107 0.000 1.315 25 I HN 0.588 nan 8.210 nan 0.000 0.448 26 A N 4.841 127.755 122.820 0.155 0.000 2.273 26 A HA 0.552 4.871 4.320 -0.000 0.000 0.315 26 A C -0.507 177.288 177.584 0.351 0.000 1.256 26 A CA -0.485 51.691 52.037 0.233 0.000 0.851 26 A CB 0.882 20.029 19.000 0.244 0.000 1.172 26 A HN 0.692 nan 8.150 nan 0.000 0.508 27 E N 1.828 122.223 120.200 0.324 0.000 2.194 27 E HA 0.421 4.770 4.350 -0.000 0.000 0.284 27 E C -1.546 175.284 176.600 0.383 0.000 1.035 27 E CA 0.012 56.622 56.400 0.351 0.000 0.836 27 E CB 0.191 30.046 29.700 0.259 0.000 1.070 27 E HN 0.485 nan 8.360 nan 0.000 0.401 28 Y N 3.053 123.533 120.300 0.301 0.000 2.336 28 Y HA 0.343 4.892 4.550 -0.001 0.000 0.335 28 Y C -0.147 175.872 175.900 0.199 0.000 1.046 28 Y CA -0.666 57.626 58.100 0.320 0.000 1.198 28 Y CB 1.091 39.872 38.460 0.534 0.000 1.182 28 Y HN 0.232 nan 8.280 nan 0.000 0.502 29 V N 4.861 124.858 119.914 0.137 0.000 2.495 29 V HA 0.485 4.605 4.120 -0.000 0.000 0.298 29 V C -0.765 175.372 176.094 0.072 0.000 1.031 29 V CA -0.991 61.219 62.300 -0.150 0.000 0.871 29 V CB 0.996 32.514 31.823 -0.509 0.000 0.988 29 V HN 0.846 nan 8.190 nan 0.000 0.432 30 W N 4.247 125.396 121.300 -0.253 0.000 3.038 30 W HA 0.867 5.527 4.660 -0.001 0.000 0.347 30 W C -1.663 174.629 176.519 -0.378 0.000 1.219 30 W CA -1.220 55.959 57.345 -0.277 0.000 1.142 30 W CB 0.974 30.291 29.460 -0.238 0.000 1.484 30 W HN 0.364 nan 8.180 nan 0.000 0.586 31 I N 3.165 123.605 120.570 -0.217 0.000 2.392 31 I HA 0.220 4.389 4.170 -0.000 0.000 0.295 31 I C -0.014 175.975 176.117 -0.214 0.000 0.985 31 I CA -0.700 60.329 61.300 -0.452 0.000 1.221 31 I CB 0.966 38.553 38.000 -0.688 0.000 1.366 31 I HN 0.514 nan 8.210 nan 0.000 0.467 32 D N 4.169 124.366 120.400 -0.338 0.000 2.564 32 D HA 0.200 4.840 4.640 -0.000 0.000 0.273 32 D C 0.939 176.865 176.300 -0.623 0.000 1.192 32 D CA -0.685 53.132 54.000 -0.306 0.000 1.080 32 D CB 0.893 41.508 40.800 -0.309 0.000 1.160 32 D HN 0.566 nan 8.370 nan 0.000 0.607 33 G N -1.662 106.666 108.800 -0.787 0.000 3.088 33 G HA2 0.179 4.139 3.960 -0.000 0.000 0.212 33 G HA3 0.179 4.139 3.960 -0.000 0.000 0.212 33 G C 0.741 175.138 174.900 -0.839 0.000 1.173 33 G CA 0.870 45.007 45.100 -1.605 0.000 0.779 33 G HN 0.759 nan 8.290 nan 0.000 0.540 34 T N -3.593 110.672 114.554 -0.482 0.000 2.780 34 T HA 0.529 4.879 4.350 -0.000 0.000 0.263 34 T C 1.296 175.877 174.700 -0.198 0.000 0.993 34 T CA 0.228 62.179 62.100 -0.248 0.000 1.010 34 T CB 1.510 70.279 68.868 -0.166 0.000 1.642 34 T HN 0.056 nan 8.240 nan 0.000 0.587 35 G N 0.542 109.292 108.800 -0.084 0.000 3.518 35 G HA2 0.378 4.338 3.960 -0.000 0.000 0.273 35 G HA3 0.378 4.338 3.960 -0.000 0.000 0.273 35 G C -0.287 174.621 174.900 0.013 0.000 1.199 35 G CA -0.579 44.520 45.100 -0.001 0.000 0.899 35 G HN 0.662 nan 8.290 nan 0.000 0.533 36 N N -0.674 117.958 118.700 -0.114 0.000 2.453 36 N HA 0.616 5.356 4.740 -0.000 0.000 0.290 36 N C -0.663 174.681 175.510 -0.276 0.000 1.250 36 N CA -0.831 52.120 53.050 -0.164 0.000 0.815 36 N CB 1.648 39.993 38.487 -0.236 0.000 1.381 36 N HN -0.211 nan 8.380 nan 0.000 0.510 37 L N 0.952 122.001 121.223 -0.290 0.000 2.421 37 L HA 0.536 4.876 4.340 -0.000 0.000 0.263 37 L C 0.417 176.943 176.870 -0.573 0.000 1.122 37 L CA -0.113 54.491 54.840 -0.393 0.000 0.804 37 L CB 0.276 42.248 42.059 -0.146 0.000 1.150 37 L HN 0.503 nan 8.230 nan 0.000 0.457 38 R N 0.794 120.714 120.500 -0.968 0.000 2.808 38 R HA 0.731 5.071 4.340 -0.000 0.000 0.272 38 R C -0.872 174.602 176.300 -1.377 0.000 0.995 38 R CA -0.649 54.727 56.100 -1.206 0.000 0.917 38 R CB 2.242 31.552 30.300 -1.650 0.000 1.217 38 R HN 0.787 nan 8.270 nan 0.000 0.471 39 S N 0.091 115.247 115.700 -0.906 0.000 2.547 39 S HA 0.637 5.107 4.470 -0.000 0.000 0.270 39 S C -1.272 173.257 174.600 -0.119 0.000 1.150 39 S CA -0.989 56.931 58.200 -0.466 0.000 0.850 39 S CB 2.502 65.572 63.200 -0.216 0.000 1.118 39 S HN 0.634 nan 8.310 nan 0.000 0.461 40 K N 0.548 121.033 120.400 0.141 0.000 2.495 40 K HA 0.838 5.158 4.320 -0.000 0.000 0.268 40 K C -0.312 176.514 176.600 0.376 0.000 1.008 40 K CA -1.203 55.193 56.287 0.182 0.000 0.882 40 K CB 1.578 34.124 32.500 0.078 0.000 1.443 40 K HN 0.863 nan 8.250 nan 0.000 0.447 41 G N 0.703 109.723 108.800 0.368 0.000 2.481 41 G HA2 0.679 4.639 3.960 -0.000 0.000 0.315 41 G HA3 0.679 4.639 3.960 -0.000 0.000 0.315 41 G C -1.253 173.834 174.900 0.311 0.000 1.231 41 G CA -1.066 44.251 45.100 0.362 0.000 0.968 41 G HN 0.725 nan 8.290 nan 0.000 0.482 42 R N -0.289 120.279 120.500 0.114 0.000 2.725 42 R HA 0.650 4.990 4.340 -0.000 0.000 0.277 42 R C -0.942 175.312 176.300 -0.077 0.000 0.987 42 R CA -0.745 55.280 56.100 -0.124 0.000 0.901 42 R CB 1.280 31.164 30.300 -0.694 0.000 1.207 42 R HN 0.359 nan 8.270 nan 0.000 0.463 43 T N 3.291 117.800 114.554 -0.075 0.000 2.907 43 T HA 0.342 4.692 4.350 -0.000 0.000 0.298 43 T C 0.094 174.745 174.700 -0.081 0.000 1.017 43 T CA -0.289 61.783 62.100 -0.046 0.000 1.118 43 T CB 0.488 69.339 68.868 -0.029 0.000 0.948 43 T HN 0.285 nan 8.240 nan 0.000 0.531 44 L N 2.673 123.868 121.223 -0.048 0.000 2.370 44 L HA 0.460 4.800 4.340 -0.000 0.000 0.266 44 L C 1.195 178.044 176.870 -0.036 0.000 1.002 44 L CA -1.180 53.627 54.840 -0.056 0.000 0.818 44 L CB 1.847 43.879 42.059 -0.045 0.000 1.325 44 L HN 0.469 nan 8.230 nan 0.000 0.418 45 K N 1.121 121.497 120.400 -0.040 0.000 2.148 45 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 45 K C 0.350 176.940 176.600 -0.018 0.000 1.050 45 K CA 1.124 57.394 56.287 -0.028 0.000 0.942 45 K CB 0.084 32.566 32.500 -0.031 0.000 0.724 45 K HN 0.516 nan 8.250 nan 0.000 0.446 46 K N 0.448 120.836 120.400 -0.020 0.000 2.512 46 K HA 0.194 4.514 4.320 -0.000 0.000 0.263 46 K C -0.776 175.818 176.600 -0.011 0.000 0.966 46 K CA -0.796 55.483 56.287 -0.013 0.000 0.851 46 K CB 2.185 34.675 32.500 -0.016 0.000 1.395 46 K HN -0.205 nan 8.250 nan 0.000 0.440 47 R N 2.929 123.429 120.500 0.001 0.000 2.638 47 R HA 0.011 4.350 4.340 -0.000 0.000 0.268 47 R C -0.310 175.986 176.300 -0.007 0.000 1.006 47 R CA -0.002 56.104 56.100 0.010 0.000 1.088 47 R CB 0.251 30.564 30.300 0.021 0.000 0.950 47 R HN 0.458 nan 8.270 nan 0.000 0.419 48 I N 4.315 124.876 120.570 -0.014 0.000 2.385 48 I HA 0.081 4.251 4.170 -0.000 0.000 0.294 48 I C 1.300 177.418 176.117 0.002 0.000 0.988 48 I CA 0.025 61.279 61.300 -0.076 0.000 1.265 48 I CB 1.532 39.384 38.000 -0.247 0.000 1.388 48 I HN 0.813 nan 8.210 nan 0.000 0.480 49 T N 0.053 114.607 114.554 -0.001 0.000 3.043 49 T HA 0.212 4.562 4.350 -0.000 0.000 0.272 49 T C 0.392 175.155 174.700 0.106 0.000 0.990 49 T CA -0.200 61.944 62.100 0.075 0.000 0.897 49 T CB 0.141 69.033 68.868 0.040 0.000 1.111 49 T HN 0.604 nan 8.240 nan 0.000 0.529 50 S N 0.192 115.916 115.700 0.040 0.000 2.552 50 S HA 0.459 4.928 4.470 -0.000 0.000 0.272 50 S C 0.621 175.197 174.600 -0.041 0.000 1.150 50 S CA -0.969 57.280 58.200 0.080 0.000 0.849 50 S CB 0.543 63.772 63.200 0.048 0.000 1.113 50 S HN 0.144 nan 8.310 nan 0.000 0.458 51 I N 0.966 121.579 120.570 0.073 0.000 2.399 51 I HA -0.183 3.987 4.170 -0.000 0.000 0.254 51 I C 1.604 177.684 176.117 -0.061 0.000 1.146 51 I CA 1.334 62.625 61.300 -0.014 0.000 1.412 51 I CB -0.665 37.389 38.000 0.090 0.000 1.076 51 I HN 0.640 nan 8.210 nan 0.000 0.432 52 D N 1.129 121.512 120.400 -0.029 0.000 2.218 52 D HA -0.179 4.461 4.640 -0.000 0.000 0.204 52 D C 2.184 178.457 176.300 -0.046 0.000 0.976 52 D CA 1.212 55.197 54.000 -0.026 0.000 0.853 52 D CB -0.175 40.617 40.800 -0.012 0.000 0.939 52 D HN 0.568 nan 8.370 nan 0.000 0.481 53 Q N -0.188 119.565 119.800 -0.078 0.000 2.378 53 Q HA 0.083 4.423 4.340 -0.000 0.000 0.205 53 Q C 0.496 176.445 176.000 -0.086 0.000 0.954 53 Q CA 0.164 55.918 55.803 -0.081 0.000 0.901 53 Q CB 0.317 28.997 28.738 -0.097 0.000 0.981 53 Q HN 0.257 nan 8.270 nan 0.000 0.483 54 L N 3.664 124.825 121.223 -0.104 0.000 2.313 54 L HA 0.229 4.569 4.340 -0.000 0.000 0.282 54 L C -1.941 174.946 176.870 0.028 0.000 1.092 54 L CA -1.906 52.901 54.840 -0.055 0.000 0.831 54 L CB 0.175 42.161 42.059 -0.121 0.000 1.159 54 L HN -0.035 nan 8.230 nan 0.000 0.442 55 P HA 0.092 nan 4.420 nan 0.000 0.272 55 P C -0.314 177.080 177.300 0.156 0.000 1.223 55 P CA -0.368 62.762 63.100 0.050 0.000 0.784 55 P CB 0.888 32.556 31.700 -0.053 0.000 0.923 56 E N 0.235 120.515 120.200 0.133 0.000 2.428 56 E HA 0.134 4.484 4.350 -0.000 0.000 0.257 56 E C -0.733 176.035 176.600 0.281 0.000 1.197 56 E CA 0.349 56.881 56.400 0.219 0.000 0.974 56 E CB 0.343 30.144 29.700 0.169 0.000 0.976 56 E HN 0.427 nan 8.360 nan 0.000 0.463 57 W N 0.521 121.854 121.300 0.055 0.000 2.826 57 W HA 0.256 4.916 4.660 -0.000 0.000 0.410 57 W C -1.532 174.907 176.519 -0.134 0.000 1.128 57 W CA -0.421 56.863 57.345 -0.100 0.000 1.176 57 W CB 0.431 29.692 29.460 -0.332 0.000 1.475 57 W HN 0.691 nan 8.180 nan 0.000 0.588 58 N N 0.675 119.160 118.700 -0.359 0.000 3.020 58 N HA 0.628 5.368 4.740 -0.000 0.000 0.248 58 N C -1.492 173.619 175.510 -0.664 0.000 1.480 58 N CA -0.367 52.324 53.050 -0.598 0.000 0.874 58 N CB 2.635 40.657 38.487 -0.775 0.000 1.433 58 N HN 0.478 nan 8.380 nan 0.000 0.530 59 F N -2.225 117.294 119.950 -0.718 0.000 2.877 59 F HA 0.456 4.983 4.527 0.000 0.000 0.319 59 F C -1.423 174.155 175.800 -0.370 0.000 1.174 59 F CA -1.081 56.581 58.000 -0.563 0.000 0.903 59 F CB 0.760 39.373 39.000 -0.647 0.000 1.357 59 F HN 0.286 nan 8.300 nan 0.000 0.472 60 D N 1.017 121.406 120.400 -0.018 0.000 2.453 60 D HA 0.250 4.890 4.640 -0.000 0.000 0.223 60 D C 1.312 177.634 176.300 0.036 0.000 1.183 60 D CA 0.306 54.259 54.000 -0.078 0.000 0.933 60 D CB 1.046 41.841 40.800 -0.008 0.000 1.038 60 D HN 0.879 nan 8.370 nan 0.000 0.513 61 G N 2.303 110.960 108.800 -0.237 0.000 2.501 61 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 61 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 61 G C 1.416 176.347 174.900 0.052 0.000 1.114 61 G CA 1.032 46.103 45.100 -0.048 0.000 0.757 61 G HN 0.532 nan 8.290 nan 0.000 0.559 62 S N -0.295 115.405 115.700 0.000 0.000 2.496 62 S HA 0.066 4.536 4.470 -0.000 0.000 0.224 62 S C 2.080 176.696 174.600 0.027 0.000 0.996 62 S CA 1.124 59.325 58.200 0.002 0.000 0.927 62 S CB 0.006 63.192 63.200 -0.023 0.000 0.774 62 S HN 0.128 nan 8.310 nan 0.000 0.524 63 S N 1.445 117.178 115.700 0.056 0.000 2.593 63 S HA 0.105 4.575 4.470 -0.000 0.000 0.217 63 S C 1.337 175.964 174.600 0.045 0.000 0.966 63 S CA 0.726 58.954 58.200 0.046 0.000 0.914 63 S CB 0.175 63.406 63.200 0.051 0.000 0.776 63 S HN 0.902 nan 8.310 nan 0.000 0.523 64 T N -1.498 113.107 114.554 0.084 0.000 3.170 64 T HA 0.270 4.620 4.350 -0.000 0.000 0.288 64 T C 0.236 174.924 174.700 -0.020 0.000 0.992 64 T CA -0.360 61.763 62.100 0.039 0.000 0.909 64 T CB -0.225 68.723 68.868 0.133 0.000 1.133 64 T HN 0.116 nan 8.240 nan 0.000 0.530 65 N N 1.669 120.370 118.700 0.002 0.000 2.756 65 N HA -0.171 4.568 4.740 -0.000 0.000 0.248 65 N C 0.280 175.815 175.510 0.041 0.000 1.062 65 N CA 1.044 54.088 53.050 -0.010 0.000 0.696 65 N CB -1.370 37.069 38.487 -0.080 0.000 0.946 65 N HN 0.840 nan 8.380 nan 0.000 0.548 66 Q N -1.882 117.988 119.800 0.116 0.000 2.143 66 Q HA 0.470 4.810 4.340 -0.000 0.000 0.242 66 Q C 0.127 176.194 176.000 0.111 0.000 0.790 66 Q CA 0.561 56.500 55.803 0.227 0.000 0.954 66 Q CB 1.127 30.011 28.738 0.244 0.000 1.155 66 Q HN 0.432 nan 8.270 nan 0.000 0.474 67 A N 0.887 123.723 122.820 0.027 0.000 2.569 67 A HA 0.626 4.946 4.320 -0.000 0.000 0.290 67 A C -2.450 175.078 177.584 -0.093 0.000 1.136 67 A CA -1.119 50.880 52.037 -0.063 0.000 0.710 67 A CB 0.924 19.850 19.000 -0.123 0.000 1.303 67 A HN -0.133 nan 8.150 nan 0.000 0.413 68 P HA 0.258 nan 4.420 nan 0.000 0.245 68 P C 0.660 177.833 177.300 -0.211 0.000 1.199 68 P CA 1.145 64.095 63.100 -0.249 0.000 0.807 68 P CB 0.790 32.194 31.700 -0.494 0.000 1.002 69 G N 0.044 108.719 108.800 -0.208 0.000 2.151 69 G HA2 -0.074 3.885 3.960 -0.000 0.000 0.156 69 G HA3 -0.074 3.885 3.960 -0.000 0.000 0.156 69 G C -0.173 174.781 174.900 0.090 0.000 1.017 69 G CA -0.104 44.982 45.100 -0.024 0.000 0.686 69 G HN 0.676 nan 8.290 nan 0.000 0.503 74 I N 2.078 122.166 120.570 -0.804 0.000 2.750 74 I HA 0.511 4.681 4.170 -0.000 0.000 0.308 74 I C -0.508 175.068 176.117 -0.902 0.000 1.016 74 I CA -0.672 60.171 61.300 -0.760 0.000 1.098 74 I CB 1.234 38.732 38.000 -0.837 0.000 1.279 74 I HN 0.169 nan 8.210 nan 0.000 0.454 75 Y N 3.892 123.984 120.300 -0.347 0.000 2.420 75 Y HA 0.643 5.193 4.550 -0.000 0.000 0.334 75 Y C -0.547 175.332 175.900 -0.036 0.000 1.094 75 Y CA -0.696 57.304 58.100 -0.166 0.000 1.126 75 Y CB 1.300 39.721 38.460 -0.064 0.000 1.217 75 Y HN 0.196 nan 8.280 nan 0.000 0.462 76 L N 3.421 124.741 121.223 0.161 0.000 2.294 76 L HA 0.467 4.807 4.340 -0.000 0.000 0.283 76 L C -0.638 176.406 176.870 0.290 0.000 1.015 76 L CA -0.593 54.372 54.840 0.209 0.000 0.831 76 L CB 1.105 43.277 42.059 0.187 0.000 1.217 76 L HN 0.463 nan 8.230 nan 0.000 0.420 77 K N 4.830 125.393 120.400 0.272 0.000 2.281 77 K HA 0.363 4.683 4.320 -0.000 0.000 0.272 77 K C -2.399 174.307 176.600 0.177 0.000 1.048 77 K CA -1.767 54.634 56.287 0.190 0.000 0.898 77 K CB 1.135 33.679 32.500 0.075 0.000 1.128 77 K HN 0.156 nan 8.250 nan 0.000 0.460 78 P HA -0.122 nan 4.420 nan 0.000 0.263 78 P C -0.053 177.290 177.300 0.073 0.000 1.175 78 P CA 0.150 63.281 63.100 0.051 0.000 0.761 78 P CB 0.857 32.557 31.700 0.001 0.000 0.794 79 V N 1.985 121.948 119.914 0.081 0.000 3.159 79 V HA 0.444 4.564 4.120 -0.000 0.000 0.234 79 V C 0.467 176.618 176.094 0.095 0.000 1.313 79 V CA 1.254 63.620 62.300 0.109 0.000 1.271 79 V CB 0.491 32.403 31.823 0.148 0.000 1.053 79 V HN 0.680 nan 8.190 nan 0.000 0.476 80 A N -0.113 122.757 122.820 0.083 0.000 2.606 80 A HA 0.828 5.148 4.320 -0.000 0.000 0.293 80 A C -1.783 175.780 177.584 -0.034 0.000 1.082 80 A CA -0.403 51.623 52.037 -0.018 0.000 0.685 80 A CB 1.715 20.712 19.000 -0.004 0.000 1.284 80 A HN 0.608 nan 8.150 nan 0.000 0.408 81 Y N -1.460 118.545 120.300 -0.492 0.000 2.571 81 Y HA 0.858 5.407 4.550 -0.002 0.000 0.341 81 Y C -1.696 173.823 175.900 -0.636 0.000 1.076 81 Y CA -1.591 56.285 58.100 -0.373 0.000 1.029 81 Y CB 0.844 39.206 38.460 -0.164 0.000 1.308 81 Y HN 0.703 nan 8.280 nan 0.000 0.461 82 Y N 0.231 120.568 120.300 0.062 0.000 2.625 82 Y HA 0.666 5.215 4.550 -0.002 0.000 0.338 82 Y C -2.764 173.234 175.900 0.162 0.000 1.123 82 Y CA -2.996 55.116 58.100 0.020 0.000 1.046 82 Y CB 1.953 40.488 38.460 0.125 0.000 1.299 82 Y HN 0.385 nan 8.280 nan 0.000 0.464 83 P HA -0.008 nan 4.420 nan 0.000 0.271 83 P C -0.724 176.835 177.300 0.432 0.000 1.216 83 P CA 0.036 63.300 63.100 0.274 0.000 0.771 83 P CB 0.580 32.286 31.700 0.010 0.000 0.864 84 D N 4.578 125.218 120.400 0.400 0.000 2.338 84 D HA 0.067 4.707 4.640 -0.000 0.000 0.255 84 D C -1.538 174.803 176.300 0.069 0.000 1.237 84 D CA -1.947 52.252 54.000 0.333 0.000 0.883 84 D CB 0.723 41.714 40.800 0.318 0.000 1.087 84 D HN 0.146 nan 8.370 nan 0.000 0.485 85 P HA -0.037 nan 4.420 nan 0.000 0.226 85 P C 0.856 177.595 177.300 -0.934 0.000 1.153 85 P CA 0.780 63.301 63.100 -0.966 0.000 0.777 85 P CB 0.077 30.965 31.700 -1.352 0.000 0.794 86 F N -0.390 119.430 119.950 -0.216 0.000 2.188 86 F HA 0.157 4.684 4.527 0.000 0.000 0.289 86 F C 2.473 178.222 175.800 -0.084 0.000 1.082 86 F CA 0.734 58.653 58.000 -0.136 0.000 1.282 86 F CB -0.898 38.071 39.000 -0.051 0.000 1.060 86 F HN -0.328 nan 8.300 nan 0.000 0.493 87 R N 0.447 121.052 120.500 0.175 0.000 2.236 87 R HA 0.072 4.411 4.340 -0.000 0.000 0.208 87 R C 0.603 176.937 176.300 0.057 0.000 1.036 87 R CA 0.164 56.336 56.100 0.118 0.000 1.001 87 R CB -0.167 30.227 30.300 0.157 0.000 0.896 87 R HN 0.266 nan 8.270 nan 0.000 0.464 88 R N -1.429 119.075 120.500 0.006 0.000 3.596 88 R HA -0.291 4.049 4.340 -0.000 0.000 0.573 88 R C 0.865 177.241 176.300 0.127 0.000 0.241 88 R CA 1.043 57.157 56.100 0.024 0.000 1.773 88 R CB -1.519 28.722 30.300 -0.097 0.000 0.930 88 R HN 0.487 nan 8.270 nan 0.000 0.597 89 G N -0.091 108.794 108.800 0.142 0.000 2.564 89 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.273 89 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.273 89 G C -0.139 174.840 174.900 0.132 0.000 1.242 89 G CA 0.646 45.815 45.100 0.116 0.000 0.951 89 G HN 0.711 nan 8.290 nan 0.000 0.564 90 D N 1.865 122.325 120.400 0.099 0.000 2.325 90 D HA 0.121 4.761 4.640 -0.000 0.000 0.234 90 D C 0.880 177.249 176.300 0.116 0.000 1.122 90 D CA -0.020 54.038 54.000 0.096 0.000 0.850 90 D CB -0.292 40.548 40.800 0.067 0.000 0.921 90 D HN 0.292 nan 8.370 nan 0.000 0.513 91 N N 1.190 119.972 118.700 0.137 0.000 2.503 91 N HA 0.232 4.972 4.740 -0.000 0.000 0.267 91 N C 0.241 175.875 175.510 0.207 0.000 1.214 91 N CA -0.057 53.087 53.050 0.155 0.000 0.959 91 N CB 1.947 40.525 38.487 0.150 0.000 1.142 91 N HN 0.190 nan 8.380 nan 0.000 0.455 92 I N -1.398 119.305 120.570 0.221 0.000 2.865 92 I HA 0.447 4.617 4.170 -0.000 0.000 0.302 92 I C -1.429 174.863 176.117 0.292 0.000 1.140 92 I CA -0.780 60.684 61.300 0.274 0.000 1.021 92 I CB 2.113 40.273 38.000 0.267 0.000 1.233 92 I HN 0.027 nan 8.210 nan 0.000 0.427 93 V N 5.994 126.120 119.914 0.353 0.000 2.435 93 V HA 0.445 4.565 4.120 -0.000 0.000 0.290 93 V C -0.170 176.073 176.094 0.247 0.000 1.030 93 V CA -0.571 61.917 62.300 0.313 0.000 0.881 93 V CB 1.631 33.707 31.823 0.423 0.000 0.983 93 V HN 0.525 nan 8.190 nan 0.000 0.445 94 V N 5.951 125.907 119.914 0.070 0.000 2.350 94 V HA 0.344 4.464 4.120 -0.000 0.000 0.285 94 V C -0.275 175.777 176.094 -0.070 0.000 1.014 94 V CA -0.591 61.661 62.300 -0.080 0.000 0.831 94 V CB 1.557 33.050 31.823 -0.549 0.000 1.000 94 V HN 0.677 nan 8.190 nan 0.000 0.433 95 L N 5.874 127.134 121.223 0.061 0.000 2.385 95 L HA 0.682 5.022 4.340 -0.000 0.000 0.281 95 L C 0.425 177.342 176.870 0.079 0.000 1.106 95 L CA 0.336 55.228 54.840 0.087 0.000 0.856 95 L CB 0.380 42.555 42.059 0.193 0.000 1.186 95 L HN 0.739 nan 8.230 nan 0.000 0.453 96 A N 4.816 127.706 122.820 0.115 0.000 2.337 96 A HA 0.900 5.220 4.320 -0.000 0.000 0.329 96 A C -0.371 177.323 177.584 0.184 0.000 1.146 96 A CA -0.206 51.930 52.037 0.165 0.000 0.800 96 A CB 1.089 20.241 19.000 0.252 0.000 1.220 96 A HN 1.005 nan 8.150 nan 0.000 0.472 97 A N 0.625 123.561 122.820 0.192 0.000 2.303 97 A HA 0.552 4.872 4.320 -0.000 0.000 0.317 97 A C -0.191 177.489 177.584 0.161 0.000 1.149 97 A CA -0.326 51.800 52.037 0.150 0.000 0.822 97 A CB 0.226 19.341 19.000 0.191 0.000 1.131 97 A HN 0.953 nan 8.150 nan 0.000 0.493 98 C N 1.807 121.100 119.300 -0.013 0.000 2.285 98 C HA 0.563 5.022 4.460 -0.000 0.000 0.335 98 C C -0.622 174.237 174.990 -0.219 0.000 1.267 98 C CA -0.196 58.821 59.018 -0.003 0.000 1.762 98 C CB -1.871 25.904 27.740 0.058 0.000 2.365 98 C HN 0.682 nan 8.230 nan 0.000 0.527 99 Y N 2.733 123.040 120.300 0.012 0.000 2.409 99 Y HA 0.354 4.903 4.550 -0.001 0.000 0.343 99 Y C 0.760 176.663 175.900 0.005 0.000 0.973 99 Y CA -0.634 57.458 58.100 -0.013 0.000 1.064 99 Y CB 0.990 39.425 38.460 -0.040 0.000 1.207 99 Y HN 0.625 nan 8.280 nan 0.000 0.452 100 N N 2.233 120.986 118.700 0.089 0.000 2.317 100 N HA -0.051 4.689 4.740 -0.000 0.000 0.245 100 N C 0.780 176.332 175.510 0.070 0.000 1.294 100 N CA 0.020 53.104 53.050 0.057 0.000 0.924 100 N CB 0.478 38.968 38.487 0.006 0.000 1.186 100 N HN 0.745 nan 8.380 nan 0.000 0.495 101 N N 0.649 119.386 118.700 0.061 0.000 2.520 101 N HA -0.141 4.599 4.740 -0.000 0.000 0.185 101 N C -0.013 175.447 175.510 -0.083 0.000 1.068 101 N CA 0.767 53.794 53.050 -0.038 0.000 0.911 101 N CB -0.191 38.322 38.487 0.044 0.000 0.961 101 N HN 0.422 nan 8.380 nan 0.000 0.446 102 D N 0.729 121.107 120.400 -0.037 0.000 2.178 102 D HA -0.036 4.604 4.640 -0.000 0.000 0.201 102 D C 1.660 177.928 176.300 -0.054 0.000 0.980 102 D CA 1.817 55.795 54.000 -0.037 0.000 0.842 102 D CB -0.434 40.356 40.800 -0.015 0.000 0.948 102 D HN 0.536 nan 8.370 nan 0.000 0.472 103 G N -0.099 108.674 108.800 -0.045 0.000 2.213 103 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.226 103 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.226 103 G C 0.548 175.485 174.900 0.062 0.000 0.992 103 G CA 0.412 45.484 45.100 -0.047 0.000 0.632 103 G HN 0.514 nan 8.290 nan 0.000 0.511 104 T N 0.597 115.185 114.554 0.057 0.000 2.919 104 T HA 0.539 4.889 4.350 -0.000 0.000 0.302 104 T C -2.554 172.178 174.700 0.052 0.000 1.031 104 T CA -1.269 60.864 62.100 0.056 0.000 1.127 104 T CB 1.817 70.691 68.868 0.009 0.000 0.952 104 T HN 0.099 nan 8.240 nan 0.000 0.540 105 P HA 0.191 nan 4.420 nan 0.000 0.271 105 P C 0.194 177.367 177.300 -0.211 0.000 1.233 105 P CA -0.342 62.517 63.100 -0.402 0.000 0.764 105 P CB 0.196 31.691 31.700 -0.342 0.000 0.825 106 N N 3.078 121.651 118.700 -0.213 0.000 2.226 106 N HA -0.148 4.591 4.740 -0.000 0.000 0.232 106 N C 1.250 176.697 175.510 -0.105 0.000 1.255 106 N CA 0.628 53.621 53.050 -0.096 0.000 0.855 106 N CB 0.474 38.949 38.487 -0.021 0.000 1.095 106 N HN 0.214 nan 8.380 nan 0.000 0.444 107 K N 0.750 121.062 120.400 -0.146 0.000 2.077 107 K HA -0.223 4.097 4.320 -0.000 0.000 0.213 107 K C 0.799 177.142 176.600 -0.429 0.000 1.051 107 K CA 1.760 57.820 56.287 -0.378 0.000 0.929 107 K CB -0.309 31.731 32.500 -0.767 0.000 0.715 107 K HN 0.548 nan 8.250 nan 0.000 0.451 108 F N 0.192 120.074 119.950 -0.112 0.000 2.641 108 F HA 0.128 4.655 4.527 -0.000 0.000 0.302 108 F C 0.563 176.056 175.800 -0.512 0.000 1.098 108 F CA -0.644 57.166 58.000 -0.317 0.000 1.318 108 F CB 0.019 38.896 39.000 -0.205 0.000 1.035 108 F HN -0.093 nan 8.300 nan 0.000 0.551 109 N N 0.917 119.492 118.700 -0.207 0.000 2.469 109 N HA 0.012 4.752 4.740 -0.000 0.000 0.239 109 N C 0.217 175.695 175.510 -0.053 0.000 1.053 109 N CA 0.229 53.148 53.050 -0.220 0.000 0.937 109 N CB 0.089 38.396 38.487 -0.301 0.000 1.163 109 N HN 0.166 nan 8.380 nan 0.000 0.509 110 H N 2.122 121.195 119.070 0.004 0.000 2.672 110 H HA 0.162 4.718 4.556 -0.000 0.000 0.277 110 H C 1.469 176.753 175.328 -0.074 0.000 1.074 110 H CA -0.128 55.945 56.048 0.042 0.000 1.173 110 H CB 0.458 30.325 29.762 0.176 0.000 1.558 110 H HN 0.557 nan 8.280 nan 0.000 0.539 111 R N 0.268 120.601 120.500 -0.279 0.000 2.075 111 R HA -0.142 4.197 4.340 -0.000 0.000 0.232 111 R C 1.891 178.111 176.300 -0.133 0.000 1.126 111 R CA 1.262 56.973 56.100 -0.649 0.000 0.963 111 R CB -0.016 29.748 30.300 -0.893 0.000 0.858 111 R HN 0.261 nan 8.270 nan 0.000 0.435 112 H N 0.426 119.437 119.070 -0.097 0.000 2.293 112 H HA -0.136 4.420 4.556 -0.000 0.000 0.300 112 H C 1.889 177.242 175.328 0.040 0.000 1.082 112 H CA 2.278 58.340 56.048 0.024 0.000 1.308 112 H CB -0.114 29.682 29.762 0.056 0.000 1.375 112 H HN 0.252 nan 8.280 nan 0.000 0.495 113 E N 0.208 120.432 120.200 0.041 0.000 2.049 113 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 113 E C 2.326 178.883 176.600 -0.072 0.000 1.007 113 E CA 1.692 58.079 56.400 -0.021 0.000 0.809 113 E CB -0.700 29.024 29.700 0.041 0.000 0.749 113 E HN 0.559 nan 8.360 nan 0.000 0.450 114 A N 0.727 123.534 122.820 -0.022 0.000 1.908 114 A HA -0.147 4.172 4.320 -0.000 0.000 0.218 114 A C 2.468 179.981 177.584 -0.119 0.000 1.181 114 A CA 2.459 54.439 52.037 -0.095 0.000 0.627 114 A CB -1.220 17.863 19.000 0.138 0.000 0.818 114 A HN 0.414 nan 8.150 nan 0.000 0.445 115 A N -0.056 122.805 122.820 0.069 0.000 1.903 115 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 115 A C 2.082 179.694 177.584 0.047 0.000 1.191 115 A CA 2.169 54.305 52.037 0.165 0.000 0.638 115 A CB -0.590 18.458 19.000 0.080 0.000 0.823 115 A HN 0.596 nan 8.150 nan 0.000 0.451 116 K N -0.686 119.653 120.400 -0.102 0.000 2.034 116 K HA -0.187 4.133 4.320 -0.000 0.000 0.214 116 K C 1.908 178.485 176.600 -0.038 0.000 1.051 116 K CA 1.802 58.035 56.287 -0.090 0.000 0.931 116 K CB -0.518 31.906 32.500 -0.127 0.000 0.715 116 K HN 0.461 nan 8.250 nan 0.000 0.446 117 L N -0.193 120.973 121.223 -0.094 0.000 2.042 117 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 117 L C 2.321 179.229 176.870 0.064 0.000 1.076 117 L CA 1.257 56.066 54.840 -0.051 0.000 0.749 117 L CB -0.354 41.592 42.059 -0.189 0.000 0.893 117 L HN 0.092 nan 8.230 nan 0.000 0.432 118 F N -0.418 119.646 119.950 0.191 0.000 2.186 118 F HA -0.160 4.367 4.527 0.000 0.000 0.299 118 F C 2.518 178.409 175.800 0.152 0.000 1.090 118 F CA 0.920 59.043 58.000 0.205 0.000 1.307 118 F CB -1.208 37.915 39.000 0.206 0.000 1.019 118 F HN 0.019 nan 8.300 nan 0.000 0.489 119 A N 0.091 123.064 122.820 0.254 0.000 1.898 119 A HA -0.001 4.318 4.320 -0.000 0.000 0.216 119 A C 2.471 180.103 177.584 0.081 0.000 1.181 119 A CA 1.660 53.787 52.037 0.149 0.000 0.620 119 A CB -1.287 17.770 19.000 0.094 0.000 0.819 119 A HN 0.284 nan 8.150 nan 0.000 0.442 120 A N -0.686 122.147 122.820 0.023 0.000 1.865 120 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 120 A C 1.725 179.207 177.584 -0.170 0.000 1.191 120 A CA 1.497 53.456 52.037 -0.130 0.000 0.623 120 A CB -0.913 17.930 19.000 -0.261 0.000 0.826 120 A HN 0.668 nan 8.150 nan 0.000 0.444 121 H N -0.477 118.650 119.070 0.094 0.000 2.660 121 H HA 0.171 4.727 4.556 -0.000 0.000 0.310 121 H C 1.088 176.486 175.328 0.116 0.000 1.080 121 H CA 0.223 56.330 56.048 0.098 0.000 1.145 121 H CB 0.028 29.857 29.762 0.112 0.000 1.432 121 H HN 0.567 nan 8.280 nan 0.000 0.542 122 K N 0.528 121.035 120.400 0.178 0.000 2.107 122 K HA -0.196 4.124 4.320 -0.000 0.000 0.211 122 K C 1.255 177.925 176.600 0.118 0.000 1.049 122 K CA 1.834 58.211 56.287 0.150 0.000 0.927 122 K CB 0.186 32.748 32.500 0.103 0.000 0.714 122 K HN 0.259 nan 8.250 nan 0.000 0.452 123 D N 0.375 120.830 120.400 0.093 0.000 2.178 123 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 123 D C 1.655 177.978 176.300 0.038 0.000 0.980 123 D CA 1.093 55.126 54.000 0.056 0.000 0.842 123 D CB -0.057 40.767 40.800 0.040 0.000 0.948 123 D HN 0.253 nan 8.370 nan 0.000 0.472 124 E N 0.486 120.728 120.200 0.070 0.000 2.208 124 E HA -0.060 4.289 4.350 -0.000 0.000 0.193 124 E C -0.276 176.300 176.600 -0.039 0.000 0.988 124 E CA 0.251 56.659 56.400 0.013 0.000 0.828 124 E CB 0.031 29.759 29.700 0.046 0.000 0.763 124 E HN 0.253 nan 8.360 nan 0.000 0.478 125 E N 0.316 120.531 120.200 0.025 0.000 2.291 125 E HA -0.220 4.130 4.350 -0.000 0.000 0.181 125 E C -0.719 175.838 176.600 -0.072 0.000 1.480 125 E CA 0.128 56.537 56.400 0.016 0.000 0.674 125 E CB -1.803 27.857 29.700 -0.066 0.000 1.108 125 E HN 0.377 nan 8.360 nan 0.000 0.357 126 I N -0.575 120.002 120.570 0.013 0.000 2.692 126 I HA 0.183 4.352 4.170 -0.000 0.000 0.284 126 I C 0.633 176.720 176.117 -0.049 0.000 1.159 126 I CA 0.146 61.360 61.300 -0.143 0.000 1.423 126 I CB 0.247 38.137 38.000 -0.183 0.000 1.380 126 I HN 0.069 nan 8.210 nan 0.000 0.580 127 W N 5.318 126.309 121.300 -0.514 0.000 2.666 127 W HA 0.599 5.259 4.660 0.001 0.000 0.334 127 W C -0.831 175.297 176.519 -0.652 0.000 1.051 127 W CA -1.037 56.047 57.345 -0.435 0.000 1.224 127 W CB 1.130 30.464 29.460 -0.210 0.000 1.405 127 W HN 0.178 nan 8.180 nan 0.000 0.513 128 F N 0.911 120.927 119.950 0.110 0.000 2.561 128 F HA 0.781 5.308 4.527 -0.001 0.000 0.321 128 F C 0.707 176.473 175.800 -0.057 0.000 1.065 128 F CA -1.449 56.558 58.000 0.012 0.000 0.934 128 F CB 2.160 41.161 39.000 0.001 0.000 1.215 128 F HN 0.317 nan 8.300 nan 0.000 0.471 129 G N 2.708 111.578 108.800 0.117 0.000 2.753 129 G HA2 0.610 4.570 3.960 -0.000 0.000 0.282 129 G HA3 0.610 4.570 3.960 -0.000 0.000 0.282 129 G C -1.575 173.323 174.900 -0.002 0.000 1.512 129 G CA -0.571 44.531 45.100 0.003 0.000 1.076 129 G HN 0.519 nan 8.290 nan 0.000 0.545 130 L N 1.405 122.608 121.223 -0.033 0.000 2.325 130 L HA 0.497 4.837 4.340 -0.000 0.000 0.279 130 L C 0.012 176.813 176.870 -0.114 0.000 1.054 130 L CA -0.734 54.059 54.840 -0.079 0.000 0.804 130 L CB 1.960 43.934 42.059 -0.142 0.000 1.200 130 L HN 0.506 nan 8.230 nan 0.000 0.436 131 E N 2.397 122.530 120.200 -0.112 0.000 2.173 131 E HA 0.171 4.521 4.350 -0.000 0.000 0.249 131 E C -0.853 175.600 176.600 -0.244 0.000 0.923 131 E CA -0.533 55.770 56.400 -0.162 0.000 0.754 131 E CB 1.415 31.048 29.700 -0.112 0.000 1.177 131 E HN 0.311 nan 8.360 nan 0.000 0.430 132 Q N 3.060 122.599 119.800 -0.435 0.000 2.323 132 Q HA 0.062 4.402 4.340 -0.000 0.000 0.257 132 Q C -0.790 175.080 176.000 -0.216 0.000 1.022 132 Q CA 0.318 55.851 55.803 -0.451 0.000 0.919 132 Q CB 0.458 28.620 28.738 -0.960 0.000 1.220 132 Q HN 0.330 nan 8.270 nan 0.000 0.427 133 E N 3.562 123.731 120.200 -0.051 0.000 2.231 133 E HA 0.428 4.778 4.350 -0.000 0.000 0.277 133 E C -1.043 175.633 176.600 0.126 0.000 0.999 133 E CA -0.691 55.708 56.400 -0.003 0.000 0.827 133 E CB 1.040 30.700 29.700 -0.066 0.000 1.101 133 E HN 0.655 nan 8.360 nan 0.000 0.393 134 Y N -1.933 118.320 120.300 -0.079 0.000 2.655 134 Y HA 0.668 5.218 4.550 -0.000 0.000 0.336 134 Y C -0.813 175.030 175.900 -0.095 0.000 1.154 134 Y CA -1.173 56.797 58.100 -0.217 0.000 1.055 134 Y CB 1.444 39.606 38.460 -0.497 0.000 1.295 134 Y HN 0.193 nan 8.280 nan 0.000 0.465 135 T N 2.557 117.096 114.554 -0.024 0.000 2.886 135 T HA 0.536 4.886 4.350 -0.000 0.000 0.292 135 T C -0.773 173.981 174.700 0.091 0.000 1.012 135 T CA -0.753 61.335 62.100 -0.020 0.000 0.982 135 T CB 1.412 70.298 68.868 0.030 0.000 1.018 135 T HN 0.619 nan 8.240 nan 0.000 0.451 136 L N 2.556 123.766 121.223 -0.021 0.000 2.375 136 L HA 0.671 5.011 4.340 -0.000 0.000 0.271 136 L C -0.875 175.922 176.870 -0.121 0.000 1.107 136 L CA -0.575 54.263 54.840 -0.003 0.000 0.806 136 L CB 0.582 42.621 42.059 -0.035 0.000 1.146 136 L HN 0.581 nan 8.230 nan 0.000 0.447 137 F N -0.634 119.277 119.950 -0.065 0.000 2.601 137 F HA 0.273 4.800 4.527 -0.001 0.000 0.309 137 F C 0.158 176.009 175.800 0.085 0.000 1.089 137 F CA -0.977 57.000 58.000 -0.037 0.000 0.940 137 F CB 1.707 40.650 39.000 -0.096 0.000 1.273 137 F HN 0.391 nan 8.300 nan 0.000 0.450 138 D N 1.282 121.835 120.400 0.254 0.000 2.370 138 D HA 0.016 4.656 4.640 -0.000 0.000 0.235 138 D C 1.211 177.589 176.300 0.129 0.000 1.228 138 D CA 0.290 54.423 54.000 0.221 0.000 0.884 138 D CB 0.552 41.472 40.800 0.200 0.000 1.201 138 D HN 0.362 nan 8.370 nan 0.000 0.456 139 M N 0.858 120.454 119.600 -0.006 0.000 2.446 139 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 139 M C 0.633 176.739 176.300 -0.325 0.000 1.066 139 M CA 1.239 56.401 55.300 -0.230 0.000 1.087 139 M CB -0.531 31.810 32.600 -0.432 0.000 1.406 139 M HN 0.430 nan 8.290 nan 0.000 0.459 140 Y N -0.332 119.994 120.300 0.043 0.000 2.524 140 Y HA 0.138 4.688 4.550 -0.000 0.000 0.266 140 Y C 0.301 176.220 175.900 0.031 0.000 1.180 140 Y CA -0.889 57.223 58.100 0.020 0.000 1.244 140 Y CB -0.132 38.329 38.460 0.002 0.000 1.125 140 Y HN 0.254 nan 8.280 nan 0.000 0.524 141 D N 0.558 121.057 120.400 0.164 0.000 2.870 141 D HA -0.177 4.463 4.640 -0.000 0.000 0.228 141 D C -1.054 175.418 176.300 0.287 0.000 1.147 141 D CA 1.051 55.151 54.000 0.166 0.000 0.757 141 D CB -0.768 40.050 40.800 0.030 0.000 1.091 141 D HN 0.383 nan 8.370 nan 0.000 0.429 142 D N -0.464 120.073 120.400 0.228 0.000 2.269 142 D HA 0.351 4.991 4.640 -0.000 0.000 0.244 142 D C 0.724 176.836 176.300 -0.314 0.000 0.992 142 D CA -0.645 53.362 54.000 0.011 0.000 0.894 142 D CB 1.720 42.483 40.800 -0.061 0.000 1.248 142 D HN -0.211 nan 8.370 nan 0.000 0.468 143 V N 1.842 121.241 119.914 -0.859 0.000 2.644 143 V HA -0.188 3.932 4.120 -0.000 0.000 0.305 143 V C 0.207 175.767 176.094 -0.890 0.000 1.053 143 V CA 0.283 61.679 62.300 -1.507 0.000 1.186 143 V CB -0.482 29.993 31.823 -2.247 0.000 0.895 143 V HN 0.442 nan 8.190 nan 0.000 0.490 144 Y N 4.472 124.292 120.300 -0.799 0.000 2.677 144 Y HA 0.393 4.943 4.550 -0.000 0.000 0.335 144 Y C 1.300 176.981 175.900 -0.365 0.000 1.162 144 Y CA 1.231 59.097 58.100 -0.390 0.000 1.483 144 Y CB 0.199 38.527 38.460 -0.220 0.000 1.209 144 Y HN 0.964 nan 8.280 nan 0.000 0.528 145 G N 3.541 111.885 108.800 -0.760 0.000 2.199 145 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.254 145 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.254 145 G C -0.249 174.435 174.900 -0.360 0.000 0.982 145 G CA -0.122 44.626 45.100 -0.586 0.000 0.632 145 G HN 0.601 nan 8.290 nan 0.000 0.529 146 W N 1.707 122.630 121.300 -0.629 0.000 2.190 146 W HA 0.561 5.220 4.660 -0.001 0.000 0.330 146 W C -1.532 174.791 176.519 -0.326 0.000 1.299 146 W CA -2.075 54.970 57.345 -0.500 0.000 1.215 146 W CB -0.418 28.721 29.460 -0.535 0.000 1.147 146 W HN -0.024 nan 8.180 nan 0.000 0.563 147 P HA -0.147 nan 4.420 nan 0.000 0.264 147 P C -0.439 176.814 177.300 -0.079 0.000 1.156 147 P CA 0.639 63.695 63.100 -0.073 0.000 0.756 147 P CB 0.297 31.951 31.700 -0.077 0.000 0.764 148 K N 2.706 123.063 120.400 -0.071 0.000 2.382 148 K HA 0.291 4.611 4.320 -0.000 0.000 0.286 148 K C 1.357 177.908 176.600 -0.081 0.000 1.062 148 K CA 0.285 56.524 56.287 -0.081 0.000 1.000 148 K CB -0.437 32.020 32.500 -0.071 0.000 0.954 148 K HN 0.790 nan 8.250 nan 0.000 0.470 149 G N 2.309 111.047 108.800 -0.102 0.000 2.245 149 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.264 149 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.264 149 G C 0.486 175.311 174.900 -0.125 0.000 0.985 149 G CA 0.173 45.215 45.100 -0.097 0.000 0.625 149 G HN 0.870 nan 8.290 nan 0.000 0.536 150 G N -1.396 107.313 108.800 -0.151 0.000 3.234 150 G HA2 0.713 4.673 3.960 -0.000 0.000 0.159 150 G HA3 0.713 4.673 3.960 -0.000 0.000 0.159 150 G C -1.000 173.672 174.900 -0.381 0.000 1.175 150 G CA -0.718 44.291 45.100 -0.153 0.000 0.900 150 G HN 0.488 nan 8.290 nan 0.000 0.621 151 Y N 0.212 120.481 120.300 -0.051 0.000 2.562 151 Y HA 0.498 5.048 4.550 -0.000 0.000 0.345 151 Y C -1.936 173.776 175.900 -0.313 0.000 1.045 151 Y CA -1.526 56.440 58.100 -0.224 0.000 1.028 151 Y CB 2.247 40.688 38.460 -0.031 0.000 1.297 151 Y HN 0.364 nan 8.280 nan 0.000 0.463 152 P HA 0.254 nan 4.420 nan 0.000 0.275 152 P C -0.440 176.881 177.300 0.034 0.000 1.270 152 P CA -0.333 62.602 63.100 -0.276 0.000 0.791 152 P CB 0.498 31.826 31.700 -0.620 0.000 1.089 153 A N 0.515 123.430 122.820 0.158 0.000 2.455 153 A HA 0.329 4.649 4.320 -0.000 0.000 0.244 153 A C -1.976 175.766 177.584 0.263 0.000 1.099 153 A CA -0.645 51.494 52.037 0.170 0.000 0.786 153 A CB -1.908 17.164 19.000 0.121 0.000 1.051 153 A HN 0.432 nan 8.150 nan 0.000 0.508 154 P HA 0.195 nan 4.420 nan 0.000 0.274 154 P C -0.488 176.914 177.300 0.169 0.000 1.246 154 P CA -0.317 62.789 63.100 0.011 0.000 0.795 154 P CB 0.327 31.959 31.700 -0.113 0.000 1.006 155 Q N 0.013 119.879 119.800 0.110 0.000 2.428 155 Q HA 0.305 4.645 4.340 -0.000 0.000 0.276 155 Q C 1.083 177.134 176.000 0.086 0.000 1.059 155 Q CA 1.335 57.302 55.803 0.272 0.000 0.923 155 Q CB -0.081 28.747 28.738 0.150 0.000 1.283 155 Q HN 0.830 nan 8.270 nan 0.000 0.447 156 G N 1.217 110.060 108.800 0.073 0.000 3.898 156 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.196 156 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.196 156 G C -1.704 173.128 174.900 -0.113 0.000 1.322 156 G CA 0.053 45.127 45.100 -0.043 0.000 0.942 156 G HN 0.637 nan 8.290 nan 0.000 0.400 157 P HA 0.300 nan 4.420 nan 0.000 0.255 157 P C 0.505 177.560 177.300 -0.408 0.000 1.248 157 P CA 0.505 63.366 63.100 -0.398 0.000 0.807 157 P CB -0.016 31.359 31.700 -0.542 0.000 1.150 158 Y N -1.262 119.054 120.300 0.026 0.000 2.441 158 Y HA 0.094 4.644 4.550 -0.001 0.000 0.288 158 Y C 1.377 177.251 175.900 -0.044 0.000 1.118 158 Y CA -0.646 57.443 58.100 -0.019 0.000 1.215 158 Y CB -1.231 37.242 38.460 0.021 0.000 1.118 158 Y HN -0.167 nan 8.280 nan 0.000 0.547 159 Y N 1.104 121.427 120.300 0.038 0.000 2.745 159 Y HA 0.058 4.608 4.550 0.001 0.000 0.335 159 Y C 0.785 176.653 175.900 -0.053 0.000 1.212 159 Y CA -0.614 57.469 58.100 -0.028 0.000 1.535 159 Y CB -0.104 38.350 38.460 -0.010 0.000 1.220 159 Y HN 0.367 nan 8.280 nan 0.000 0.531 160 C N 4.327 123.292 119.300 -0.560 0.000 4.356 160 C HA -0.195 4.264 4.460 -0.000 0.000 0.296 160 C C 1.299 176.165 174.990 -0.207 0.000 1.424 160 C CA 0.479 59.224 59.018 -0.455 0.000 2.000 160 C CB -2.384 24.993 27.740 -0.605 0.000 1.262 160 C HN 1.300 nan 8.230 nan 0.000 0.789 161 G N -0.427 108.275 108.800 -0.163 0.000 2.636 161 G HA2 0.467 4.426 3.960 -0.000 0.000 0.246 161 G HA3 0.467 4.426 3.960 -0.000 0.000 0.246 161 G C -0.467 174.394 174.900 -0.065 0.000 1.216 161 G CA 0.631 45.673 45.100 -0.096 0.000 0.854 161 G HN 1.609 nan 8.290 nan 0.000 0.572 162 V N 0.181 120.066 119.914 -0.049 0.000 2.817 162 V HA 0.867 4.987 4.120 -0.000 0.000 0.303 162 V C -0.079 175.997 176.094 -0.030 0.000 1.151 162 V CA 0.886 63.172 62.300 -0.022 0.000 0.929 162 V CB 1.354 33.172 31.823 -0.008 0.000 1.030 162 V HN 2.526 nan 8.190 nan 0.000 0.427 163 G N 3.801 112.588 108.800 -0.022 0.000 2.465 163 G HA2 0.505 4.465 3.960 -0.000 0.000 0.681 163 G HA3 0.505 4.465 3.960 -0.000 0.000 0.681 163 G C 0.453 175.328 174.900 -0.043 0.000 1.340 163 G CA -0.004 45.078 45.100 -0.029 0.000 0.884 163 G HN 2.094 nan 8.290 nan 0.000 0.650 164 A N 0.004 122.804 122.820 -0.034 0.000 1.892 164 A HA 0.194 4.514 4.320 -0.000 0.000 0.218 164 A C 2.620 180.147 177.584 -0.094 0.000 1.188 164 A CA 2.969 54.982 52.037 -0.040 0.000 0.631 164 A CB -0.720 18.272 19.000 -0.013 0.000 0.822 164 A HN 2.325 nan 8.150 nan 0.000 0.447 165 G N -1.639 107.112 108.800 -0.082 0.000 2.939 165 G HA2 0.075 4.035 3.960 -0.000 0.000 0.210 165 G HA3 0.075 4.035 3.960 -0.000 0.000 0.210 165 G C 1.250 176.057 174.900 -0.156 0.000 1.160 165 G CA 0.303 45.339 45.100 -0.106 0.000 0.770 165 G HN 0.433 nan 8.290 nan 0.000 0.543 166 K N -0.101 120.221 120.400 -0.131 0.000 2.426 166 K HA 0.266 4.585 4.320 -0.000 0.000 0.193 166 K C -0.227 176.351 176.600 -0.037 0.000 1.028 166 K CA 0.138 56.400 56.287 -0.040 0.000 1.047 166 K CB 1.038 33.486 32.500 -0.086 0.000 0.821 166 K HN 0.203 nan 8.250 nan 0.000 0.513 167 V N 0.515 120.255 119.914 -0.291 0.000 3.077 167 V HA 0.312 4.431 4.120 -0.000 0.000 0.299 167 V C -2.019 173.895 176.094 -0.299 0.000 1.276 167 V CA -0.977 61.194 62.300 -0.214 0.000 0.993 167 V CB 2.075 33.874 31.823 -0.040 0.000 1.076 167 V HN 0.046 nan 8.190 nan 0.000 0.434 168 Y N 2.828 123.303 120.300 0.292 0.000 2.361 168 Y HA 0.659 5.208 4.550 -0.000 0.000 0.337 168 Y C 0.577 176.761 175.900 0.474 0.000 0.965 168 Y CA -0.077 58.249 58.100 0.377 0.000 1.091 168 Y CB 2.033 40.700 38.460 0.344 0.000 1.182 168 Y HN 1.074 nan 8.280 nan 0.000 0.450 169 A N 2.202 125.288 122.820 0.442 0.000 2.930 169 A HA -0.280 4.040 4.320 -0.000 0.000 0.273 169 A C 1.924 179.462 177.584 -0.076 0.000 1.435 169 A CA 1.115 53.231 52.037 0.132 0.000 0.780 169 A CB -1.808 17.111 19.000 -0.135 0.000 1.034 169 A HN 0.950 nan 8.150 nan 0.000 0.562 170 R N 0.341 120.885 120.500 0.073 0.000 2.117 170 R HA -0.261 4.079 4.340 -0.000 0.000 0.243 170 R C 1.904 178.067 176.300 -0.228 0.000 1.143 170 R CA 2.340 58.379 56.100 -0.102 0.000 0.968 170 R CB -0.356 30.021 30.300 0.128 0.000 0.863 170 R HN 0.857 nan 8.270 nan 0.000 0.444 171 D N 0.214 120.533 120.400 -0.135 0.000 2.144 171 D HA -0.260 4.380 4.640 -0.000 0.000 0.199 171 D C 1.915 178.013 176.300 -0.336 0.000 0.984 171 D CA 1.025 54.960 54.000 -0.109 0.000 0.834 171 D CB -0.572 40.279 40.800 0.086 0.000 0.955 171 D HN 0.233 nan 8.370 nan 0.000 0.465 172 M N 0.092 119.223 119.600 -0.781 0.000 2.099 172 M HA -0.101 4.379 4.480 -0.000 0.000 0.262 172 M C 1.952 177.886 176.300 -0.609 0.000 1.067 172 M CA 0.867 55.436 55.300 -1.219 0.000 1.124 172 M CB -0.322 31.395 32.600 -1.471 0.000 1.353 172 M HN -0.066 nan 8.290 nan 0.000 0.410 173 I N 1.378 121.576 120.570 -0.620 0.000 2.208 173 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 173 I C 2.407 178.356 176.117 -0.279 0.000 1.097 173 I CA 1.427 62.377 61.300 -0.583 0.000 1.363 173 I CB -0.782 36.512 38.000 -1.177 0.000 1.051 173 I HN 0.318 nan 8.210 nan 0.000 0.413 174 E N 0.188 120.253 120.200 -0.224 0.000 2.072 174 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 174 E C 2.357 178.935 176.600 -0.038 0.000 0.985 174 E CA 1.303 57.671 56.400 -0.052 0.000 0.801 174 E CB -0.398 29.274 29.700 -0.047 0.000 0.750 174 E HN 0.486 nan 8.360 nan 0.000 0.452 175 A N 1.562 124.336 122.820 -0.077 0.000 1.908 175 A HA -0.249 4.070 4.320 -0.000 0.000 0.218 175 A C 2.148 179.685 177.584 -0.077 0.000 1.181 175 A CA 1.897 53.906 52.037 -0.047 0.000 0.627 175 A CB -0.922 18.107 19.000 0.049 0.000 0.818 175 A HN 0.387 nan 8.150 nan 0.000 0.445 176 H N -2.264 116.705 119.070 -0.169 0.000 2.293 176 H HA -0.202 4.354 4.556 0.000 0.000 0.300 176 H C 1.993 177.241 175.328 -0.133 0.000 1.082 176 H CA 2.046 57.979 56.048 -0.193 0.000 1.308 176 H CB -0.511 29.086 29.762 -0.274 0.000 1.375 176 H HN 0.663 nan 8.280 nan 0.000 0.495 177 Y N 1.204 121.344 120.300 -0.267 0.000 2.069 177 Y HA -0.360 4.191 4.550 0.002 0.000 0.278 177 Y C 2.935 178.676 175.900 -0.266 0.000 1.175 177 Y CA 1.503 59.449 58.100 -0.256 0.000 1.134 177 Y CB -0.003 38.386 38.460 -0.119 0.000 0.965 177 Y HN 0.196 nan 8.280 nan 0.000 0.498 178 R N 0.267 120.709 120.500 -0.097 0.000 2.080 178 R HA -0.211 4.129 4.340 -0.000 0.000 0.236 178 R C 2.504 178.655 176.300 -0.249 0.000 1.137 178 R CA 1.573 57.553 56.100 -0.199 0.000 0.943 178 R CB -1.117 29.070 30.300 -0.190 0.000 0.846 178 R HN 0.489 nan 8.270 nan 0.000 0.431 179 A N -0.016 122.571 122.820 -0.388 0.000 1.873 179 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 179 A C 2.460 179.730 177.584 -0.522 0.000 1.193 179 A CA 1.945 53.593 52.037 -0.647 0.000 0.629 179 A CB -1.231 17.215 19.000 -0.924 0.000 0.826 179 A HN 0.514 nan 8.150 nan 0.000 0.447 180 C N -0.902 118.167 119.300 -0.384 0.000 2.413 180 C HA -0.078 4.382 4.460 -0.000 0.000 0.276 180 C C 2.670 177.632 174.990 -0.047 0.000 1.236 180 C CA 1.068 60.003 59.018 -0.138 0.000 1.735 180 C CB -1.617 25.986 27.740 -0.229 0.000 2.031 180 C HN 0.633 nan 8.230 nan 0.000 0.474 181 L N -0.617 120.574 121.223 -0.053 0.000 2.042 181 L HA -0.209 4.130 4.340 -0.000 0.000 0.210 181 L C 2.504 179.364 176.870 -0.016 0.000 1.076 181 L CA 1.937 56.758 54.840 -0.032 0.000 0.749 181 L CB -0.838 41.168 42.059 -0.088 0.000 0.893 181 L HN 0.411 nan 8.230 nan 0.000 0.432 182 Y N 0.677 120.874 120.300 -0.171 0.000 2.181 182 Y HA -0.255 4.292 4.550 -0.005 0.000 0.288 182 Y C 2.414 178.262 175.900 -0.087 0.000 1.146 182 Y CA 1.381 59.389 58.100 -0.153 0.000 1.164 182 Y CB -0.112 38.209 38.460 -0.232 0.000 0.982 182 Y HN 0.104 nan 8.280 nan 0.000 0.515 183 A N -0.320 122.564 122.820 0.106 0.000 2.168 183 A HA 0.202 4.522 4.320 -0.000 0.000 0.215 183 A C 1.950 179.616 177.584 0.136 0.000 1.152 183 A CA 1.068 53.211 52.037 0.176 0.000 0.716 183 A CB -1.368 17.843 19.000 0.352 0.000 0.794 183 A HN 1.007 nan 8.150 nan 0.000 0.465 184 G N -1.351 107.475 108.800 0.044 0.000 2.143 184 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.249 184 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.249 184 G C 0.156 175.096 174.900 0.067 0.000 0.981 184 G CA 0.235 45.357 45.100 0.036 0.000 0.665 184 G HN 0.442 nan 8.290 nan 0.000 0.528 185 L N -0.297 120.956 121.223 0.050 0.000 2.483 185 L HA 0.266 4.606 4.340 -0.000 0.000 0.275 185 L C 1.197 178.081 176.870 0.022 0.000 1.220 185 L CA -0.019 54.831 54.840 0.016 0.000 0.833 185 L CB 0.398 42.436 42.059 -0.035 0.000 1.102 185 L HN 0.101 nan 8.230 nan 0.000 0.490 186 E N 2.389 122.599 120.200 0.016 0.000 2.261 186 E HA 0.171 4.521 4.350 -0.000 0.000 0.308 186 E C -0.310 176.307 176.600 0.029 0.000 1.400 186 E CA 0.041 56.444 56.400 0.005 0.000 1.542 186 E CB -0.260 29.420 29.700 -0.033 0.000 1.369 186 E HN 0.318 nan 8.360 nan 0.000 0.493 187 I N 1.551 122.156 120.570 0.059 0.000 2.347 187 I HA 0.018 4.188 4.170 -0.000 0.000 0.294 187 I C 1.148 177.333 176.117 0.112 0.000 1.090 187 I CA 0.218 61.573 61.300 0.091 0.000 1.314 187 I CB 0.592 38.640 38.000 0.079 0.000 1.423 187 I HN 0.317 nan 8.210 nan 0.000 0.503 188 S N 5.312 121.055 115.700 0.070 0.000 2.470 188 S HA 0.342 4.812 4.470 -0.000 0.000 0.225 188 S C 0.711 175.354 174.600 0.071 0.000 1.006 188 S CA 0.395 58.631 58.200 0.061 0.000 0.934 188 S CB 0.106 63.318 63.200 0.020 0.000 0.778 188 S HN 0.859 nan 8.310 nan 0.000 0.517 189 G N -0.216 108.583 108.800 -0.001 0.000 2.328 189 G HA2 0.519 4.479 3.960 -0.000 0.000 0.295 189 G HA3 0.519 4.479 3.960 -0.000 0.000 0.295 189 G C -2.024 172.764 174.900 -0.186 0.000 1.413 189 G CA -0.619 44.443 45.100 -0.063 0.000 0.817 189 G HN 0.389 nan 8.290 nan 0.000 0.546 190 I N 0.664 121.129 120.570 -0.175 0.000 2.969 190 I HA 0.702 4.872 4.170 -0.000 0.000 0.307 190 I C -1.316 174.840 176.117 0.065 0.000 1.149 190 I CA -1.026 60.231 61.300 -0.071 0.000 1.008 190 I CB 2.482 40.335 38.000 -0.246 0.000 1.232 190 I HN 0.900 nan 8.210 nan 0.000 0.435 191 N N 4.610 123.405 118.700 0.159 0.000 2.745 191 N HA 0.456 5.196 4.740 -0.000 0.000 0.256 191 N C -1.752 173.837 175.510 0.132 0.000 1.268 191 N CA -0.709 52.407 53.050 0.111 0.000 0.887 191 N CB 1.890 40.351 38.487 -0.043 0.000 1.575 191 N HN 0.602 nan 8.380 nan 0.000 0.496 192 A N 1.208 123.946 122.820 -0.136 0.000 2.401 192 A HA 0.351 4.671 4.320 -0.000 0.000 0.259 192 A C 0.367 177.705 177.584 -0.409 0.000 1.103 192 A CA -0.229 51.402 52.037 -0.677 0.000 0.789 192 A CB 0.367 18.792 19.000 -0.958 0.000 1.035 192 A HN 0.679 nan 8.150 nan 0.000 0.491 193 E N 1.139 121.121 120.200 -0.364 0.000 2.561 193 E HA 0.267 4.617 4.350 -0.000 0.000 0.254 193 E C 1.445 178.076 176.600 0.052 0.000 1.213 193 E CA -0.520 55.835 56.400 -0.074 0.000 0.995 193 E CB 0.937 30.587 29.700 -0.084 0.000 1.233 193 E HN 0.300 nan 8.360 nan 0.000 0.556 194 V N 0.570 120.580 119.914 0.161 0.000 2.323 194 V HA -0.117 4.003 4.120 -0.000 0.000 0.244 194 V C 1.600 177.836 176.094 0.238 0.000 1.041 194 V CA 1.210 63.637 62.300 0.211 0.000 1.025 194 V CB -0.209 31.688 31.823 0.125 0.000 0.656 194 V HN 0.561 nan 8.190 nan 0.000 0.451 195 M N 1.949 121.659 119.600 0.184 0.000 2.228 195 M HA 0.237 4.717 4.480 -0.000 0.000 0.351 195 M C -2.456 173.864 176.300 0.034 0.000 1.233 195 M CA -1.519 53.920 55.300 0.231 0.000 1.129 195 M CB 1.183 33.930 32.600 0.246 0.000 1.604 195 M HN -0.009 nan 8.290 nan 0.000 0.457 196 P HA 0.040 nan 4.420 nan 0.000 0.268 196 P C -0.402 176.959 177.300 0.103 0.000 1.204 196 P CA 0.463 63.419 63.100 -0.239 0.000 0.768 196 P CB 0.516 31.817 31.700 -0.665 0.000 0.842 197 S N -0.257 115.540 115.700 0.161 0.000 3.635 197 S HA -0.277 4.193 4.470 -0.000 0.000 0.328 197 S C 0.031 174.573 174.600 -0.096 0.000 1.135 197 S CA 0.760 59.020 58.200 0.099 0.000 0.942 197 S CB -2.608 60.594 63.200 0.003 0.000 0.930 197 S HN 0.775 nan 8.310 nan 0.000 0.512 198 Q N -0.351 119.300 119.800 -0.248 0.000 2.340 198 Q HA 0.677 5.017 4.340 -0.000 0.000 0.268 198 Q C -1.195 174.506 176.000 -0.499 0.000 1.031 198 Q CA -0.829 54.806 55.803 -0.281 0.000 0.804 198 Q CB 1.052 29.691 28.738 -0.166 0.000 1.286 198 Q HN 0.488 nan 8.270 nan 0.000 0.448 199 W N 1.244 122.173 121.300 -0.617 0.000 2.967 199 W HA 0.531 5.192 4.660 0.002 0.000 0.342 199 W C -0.590 175.560 176.519 -0.614 0.000 1.162 199 W CA -0.543 56.435 57.345 -0.611 0.000 1.085 199 W CB 1.586 30.632 29.460 -0.690 0.000 1.460 199 W HN 0.557 nan 8.180 nan 0.000 0.584 200 E N 1.053 121.287 120.200 0.057 0.000 2.314 200 E HA 0.521 4.871 4.350 -0.000 0.000 0.272 200 E C -1.794 174.984 176.600 0.297 0.000 0.884 200 E CA -0.790 55.668 56.400 0.096 0.000 0.753 200 E CB 1.899 31.593 29.700 -0.010 0.000 1.213 200 E HN 0.284 nan 8.360 nan 0.000 0.432 201 F N 0.516 120.590 119.950 0.207 0.000 2.576 201 F HA 0.591 5.119 4.527 0.001 0.000 0.313 201 F C -1.201 174.616 175.800 0.028 0.000 1.078 201 F CA -0.880 57.165 58.000 0.074 0.000 0.921 201 F CB 1.318 40.372 39.000 0.090 0.000 1.232 201 F HN 0.208 nan 8.300 nan 0.000 0.459 202 Q N 2.134 121.994 119.800 0.100 0.000 2.312 202 Q HA 0.734 5.074 4.340 -0.000 0.000 0.263 202 Q C -1.348 174.714 176.000 0.103 0.000 0.995 202 Q CA -1.018 54.791 55.803 0.009 0.000 0.853 202 Q CB 2.761 31.492 28.738 -0.012 0.000 1.300 202 Q HN 0.658 nan 8.270 nan 0.000 0.448 203 V N 1.557 121.506 119.914 0.058 0.000 2.444 203 V HA 0.973 5.093 4.120 -0.000 0.000 0.294 203 V C 0.112 176.206 176.094 0.001 0.000 1.022 203 V CA -0.263 62.077 62.300 0.068 0.000 0.850 203 V CB 1.311 33.199 31.823 0.108 0.000 0.992 203 V HN 0.888 nan 8.190 nan 0.000 0.426 204 G N 5.732 114.519 108.800 -0.021 0.000 2.328 204 G HA2 0.490 4.450 3.960 -0.000 0.000 0.299 204 G HA3 0.490 4.450 3.960 -0.000 0.000 0.299 204 G C -3.609 171.227 174.900 -0.107 0.000 1.435 204 G CA -0.738 44.322 45.100 -0.068 0.000 0.865 204 G HN 0.501 nan 8.290 nan 0.000 0.601 205 P HA 0.656 nan 4.420 nan 0.000 0.288 205 P C -0.558 176.544 177.300 -0.330 0.000 1.267 205 P CA -0.505 62.443 63.100 -0.252 0.000 0.815 205 P CB 1.404 32.874 31.700 -0.383 0.000 0.989 206 C N 0.906 120.076 119.300 -0.217 0.000 2.667 206 C HA 0.629 5.089 4.460 -0.000 0.000 0.323 206 C C -0.010 174.880 174.990 -0.166 0.000 1.214 206 C CA -0.199 58.710 59.018 -0.182 0.000 1.721 206 C CB 1.779 29.494 27.740 -0.042 0.000 2.275 206 C HN 0.509 nan 8.230 nan 0.000 0.491 207 T N 1.631 116.101 114.554 -0.140 0.000 2.767 207 T HA 0.553 4.903 4.350 -0.000 0.000 0.284 207 T C 0.974 175.625 174.700 -0.082 0.000 0.973 207 T CA 0.741 62.820 62.100 -0.035 0.000 0.996 207 T CB 1.142 70.030 68.868 0.033 0.000 0.927 207 T HN 1.367 nan 8.240 nan 0.000 0.456 208 G N 3.525 112.215 108.800 -0.184 0.000 2.692 208 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.339 208 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.339 208 G C 1.079 175.404 174.900 -0.958 0.000 1.226 208 G CA 0.504 45.015 45.100 -0.981 0.000 0.979 208 G HN 0.618 nan 8.290 nan 0.000 0.549 209 I N 2.228 122.483 120.570 -0.524 0.000 2.493 209 I HA -0.050 4.120 4.170 -0.000 0.000 0.254 209 I C 2.358 178.539 176.117 0.106 0.000 1.160 209 I CA 2.019 63.317 61.300 -0.004 0.000 1.445 209 I CB -1.189 36.932 38.000 0.203 0.000 1.086 209 I HN 0.364 nan 8.210 nan 0.000 0.433 210 D N 0.144 120.560 120.400 0.028 0.000 2.133 210 D HA -0.250 4.390 4.640 -0.000 0.000 0.195 210 D C 2.041 178.381 176.300 0.067 0.000 0.997 210 D CA 1.107 55.149 54.000 0.070 0.000 0.840 210 D CB -0.110 40.704 40.800 0.023 0.000 0.947 210 D HN 0.158 nan 8.370 nan 0.000 0.452 211 M N 0.783 120.402 119.600 0.032 0.000 2.082 211 M HA -0.108 4.372 4.480 -0.000 0.000 0.258 211 M C 2.082 178.350 176.300 -0.055 0.000 1.071 211 M CA 2.174 57.475 55.300 0.002 0.000 1.103 211 M CB -1.078 31.532 32.600 0.016 0.000 1.307 211 M HN 0.035 nan 8.290 nan 0.000 0.409 212 G N -0.626 108.149 108.800 -0.042 0.000 2.491 212 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 212 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 212 G C 1.246 176.105 174.900 -0.068 0.000 1.180 212 G CA 1.321 46.266 45.100 -0.258 0.000 0.774 212 G HN 0.505 nan 8.290 nan 0.000 0.562 213 D N 0.384 120.930 120.400 0.244 0.000 2.106 213 D HA -0.107 4.533 4.640 -0.000 0.000 0.191 213 D C 2.728 179.141 176.300 0.190 0.000 0.997 213 D CA 1.149 55.342 54.000 0.322 0.000 0.834 213 D CB -0.382 40.617 40.800 0.331 0.000 0.956 213 D HN 0.415 nan 8.370 nan 0.000 0.448 214 Q N -0.401 119.462 119.800 0.106 0.000 2.079 214 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 214 Q C 2.282 178.261 176.000 -0.036 0.000 0.974 214 Q CA 0.528 56.336 55.803 0.008 0.000 0.840 214 Q CB -0.221 28.529 28.738 0.021 0.000 0.898 214 Q HN 0.196 nan 8.270 nan 0.000 0.430 215 L N -0.143 121.043 121.223 -0.063 0.000 2.042 215 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 215 L C 1.758 178.543 176.870 -0.143 0.000 1.076 215 L CA 1.819 56.589 54.840 -0.116 0.000 0.749 215 L CB -0.723 41.159 42.059 -0.295 0.000 0.893 215 L HN 0.262 nan 8.230 nan 0.000 0.432 216 W N -1.343 119.872 121.300 -0.140 0.000 2.342 216 W HA -0.248 4.411 4.660 -0.001 0.000 0.297 216 W C 2.506 178.953 176.519 -0.119 0.000 1.213 216 W CA 0.705 57.971 57.345 -0.133 0.000 1.251 216 W CB -0.180 29.200 29.460 -0.134 0.000 1.136 216 W HN 0.113 nan 8.180 nan 0.000 0.526 217 M N -0.255 119.362 119.600 0.028 0.000 2.132 217 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 217 M C 2.304 178.361 176.300 -0.405 0.000 1.065 217 M CA 1.834 56.959 55.300 -0.293 0.000 1.122 217 M CB -1.747 30.486 32.600 -0.611 0.000 1.365 217 M HN 0.078 nan 8.290 nan 0.000 0.411 218 A N 0.170 122.871 122.820 -0.198 0.000 1.908 218 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 218 A C 2.274 179.928 177.584 0.116 0.000 1.181 218 A CA 1.765 53.771 52.037 -0.052 0.000 0.627 218 A CB -0.637 18.372 19.000 0.015 0.000 0.818 218 A HN 0.477 nan 8.150 nan 0.000 0.445 219 R N -2.166 118.420 120.500 0.143 0.000 2.073 219 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 219 R C 2.200 178.673 176.300 0.288 0.000 1.134 219 R CA 1.725 57.953 56.100 0.213 0.000 0.952 219 R CB -0.612 29.753 30.300 0.108 0.000 0.850 219 R HN 0.745 nan 8.270 nan 0.000 0.433 220 Y N 0.716 121.091 120.300 0.126 0.000 2.097 220 Y HA -0.300 4.249 4.550 -0.001 0.000 0.282 220 Y C 1.853 177.907 175.900 0.257 0.000 1.152 220 Y CA 1.565 59.734 58.100 0.116 0.000 1.136 220 Y CB -0.245 38.185 38.460 -0.049 0.000 0.975 220 Y HN -0.102 nan 8.280 nan 0.000 0.498 221 F N -0.209 119.808 119.950 0.112 0.000 2.126 221 F HA -0.242 4.286 4.527 0.002 0.000 0.299 221 F C 2.238 178.128 175.800 0.149 0.000 1.096 221 F CA 1.144 59.235 58.000 0.151 0.000 1.255 221 F CB -1.490 37.585 39.000 0.124 0.000 0.997 221 F HN 0.236 nan 8.300 nan 0.000 0.479 222 L N -0.186 121.173 121.223 0.228 0.000 1.976 222 L HA -0.229 4.110 4.340 -0.000 0.000 0.209 222 L C 2.685 179.434 176.870 -0.203 0.000 1.071 222 L CA 2.028 56.721 54.840 -0.244 0.000 0.746 222 L CB -1.261 40.385 42.059 -0.689 0.000 0.890 222 L HN 0.141 nan 8.230 nan 0.000 0.432 223 H N -0.761 118.239 119.070 -0.116 0.000 2.319 223 H HA -0.202 4.353 4.556 -0.001 0.000 0.297 223 H C 2.400 177.606 175.328 -0.203 0.000 1.097 223 H CA 2.028 57.999 56.048 -0.130 0.000 1.285 223 H CB -0.028 29.684 29.762 -0.083 0.000 1.368 223 H HN 0.180 nan 8.280 nan 0.000 0.495 224 R N 1.065 121.447 120.500 -0.196 0.000 2.075 224 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 224 R C 2.450 178.526 176.300 -0.373 0.000 1.126 224 R CA 1.202 57.019 56.100 -0.472 0.000 0.963 224 R CB -1.073 28.618 30.300 -1.016 0.000 0.858 224 R HN 0.172 nan 8.270 nan 0.000 0.435 225 V N 0.504 120.368 119.914 -0.083 0.000 2.453 225 V HA -0.048 4.072 4.120 -0.000 0.000 0.247 225 V C 2.004 178.194 176.094 0.160 0.000 1.048 225 V CA 1.889 64.300 62.300 0.184 0.000 1.049 225 V CB -0.505 31.538 31.823 0.366 0.000 0.672 225 V HN 0.473 nan 8.190 nan 0.000 0.457 226 A N -0.770 122.064 122.820 0.023 0.000 2.019 226 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 226 A C 1.983 179.616 177.584 0.082 0.000 1.164 226 A CA 1.838 53.884 52.037 0.015 0.000 0.644 226 A CB -0.564 18.353 19.000 -0.138 0.000 0.805 226 A HN 0.699 nan 8.150 nan 0.000 0.449 227 E N -0.115 120.085 120.200 0.001 0.000 2.114 227 E HA -0.253 4.097 4.350 -0.000 0.000 0.199 227 E C 1.742 178.337 176.600 -0.008 0.000 1.008 227 E CA 1.609 57.991 56.400 -0.031 0.000 0.810 227 E CB -0.239 29.399 29.700 -0.104 0.000 0.739 227 E HN 0.760 nan 8.360 nan 0.000 0.456 228 E N -0.665 119.541 120.200 0.011 0.000 2.409 228 E HA -0.124 4.226 4.350 -0.000 0.000 0.198 228 E C 0.861 177.308 176.600 -0.256 0.000 1.024 228 E CA 0.540 56.869 56.400 -0.119 0.000 0.861 228 E CB 0.037 29.643 29.700 -0.156 0.000 0.788 228 E HN 0.298 nan 8.360 nan 0.000 0.521 229 F N -0.730 119.180 119.950 -0.065 0.000 2.661 229 F HA 0.289 4.816 4.527 -0.001 0.000 0.306 229 F C 1.374 177.152 175.800 -0.036 0.000 1.094 229 F CA -0.093 57.875 58.000 -0.053 0.000 1.254 229 F CB 1.171 40.112 39.000 -0.099 0.000 1.040 229 F HN -0.047 nan 8.300 nan 0.000 0.562 230 G N 1.967 110.822 108.800 0.091 0.000 2.258 230 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.274 230 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.274 230 G C 0.034 174.971 174.900 0.060 0.000 1.021 230 G CA 0.095 45.227 45.100 0.053 0.000 0.798 230 G HN 0.395 nan 8.290 nan 0.000 0.507 231 I N 0.024 120.604 120.570 0.016 0.000 2.336 231 I HA 0.322 4.492 4.170 -0.000 0.000 0.292 231 I C 0.596 176.690 176.117 -0.038 0.000 0.991 231 I CA -0.694 60.564 61.300 -0.070 0.000 1.227 231 I CB 1.403 39.224 38.000 -0.300 0.000 1.366 231 I HN -0.065 nan 8.210 nan 0.000 0.466 232 K N 6.293 126.702 120.400 0.015 0.000 2.174 232 K HA 0.561 4.881 4.320 -0.000 0.000 0.275 232 K C -0.775 175.829 176.600 0.006 0.000 1.015 232 K CA -0.531 55.769 56.287 0.022 0.000 0.933 232 K CB 1.665 34.184 32.500 0.032 0.000 1.025 232 K HN 0.438 nan 8.250 nan 0.000 0.463 233 I N 1.336 121.868 120.570 -0.064 0.000 2.377 233 I HA 0.070 4.240 4.170 -0.000 0.000 0.293 233 I C -0.038 175.958 176.117 -0.203 0.000 0.987 233 I CA -0.125 61.048 61.300 -0.212 0.000 1.185 233 I CB 1.846 39.512 38.000 -0.557 0.000 1.341 233 I HN 0.438 nan 8.210 nan 0.000 0.455 234 S N 5.715 121.300 115.700 -0.192 0.000 2.530 234 S HA 0.456 4.925 4.470 -0.000 0.000 0.322 234 S C 0.055 174.550 174.600 -0.175 0.000 1.085 234 S CA -0.472 57.648 58.200 -0.132 0.000 1.096 234 S CB 0.336 63.468 63.200 -0.113 0.000 0.988 234 S HN 0.438 nan 8.310 nan 0.000 0.466 235 F N 3.087 123.089 119.950 0.086 0.000 2.692 235 F HA 0.250 4.776 4.527 -0.001 0.000 0.303 235 F C 1.458 177.304 175.800 0.077 0.000 1.114 235 F CA -0.365 57.680 58.000 0.075 0.000 1.361 235 F CB -0.109 38.910 39.000 0.032 0.000 1.063 235 F HN 0.643 nan 8.300 nan 0.000 0.550 236 H N 2.685 121.831 119.070 0.127 0.000 2.897 236 H HA 0.022 4.578 4.556 -0.000 0.000 0.347 236 H C -1.753 173.633 175.328 0.095 0.000 1.068 236 H CA -1.084 55.018 56.048 0.090 0.000 1.426 236 H CB 1.521 31.302 29.762 0.031 0.000 1.410 236 H HN -0.018 nan 8.280 nan 0.000 0.597 237 P HA -0.013 nan 4.420 nan 0.000 0.225 237 P C -0.247 177.178 177.300 0.209 0.000 1.156 237 P CA 1.131 64.258 63.100 0.045 0.000 0.787 237 P CB 0.426 32.090 31.700 -0.060 0.000 0.802 238 K N -0.803 119.896 120.400 0.498 0.000 2.950 238 K HA 0.268 4.587 4.320 -0.000 0.000 0.199 238 K C -2.383 174.375 176.600 0.264 0.000 1.144 238 K CA -1.864 54.640 56.287 0.362 0.000 0.983 238 K CB 0.288 32.959 32.500 0.285 0.000 1.187 238 K HN -0.194 nan 8.250 nan 0.000 0.595 239 P HA -0.083 nan 4.420 nan 0.000 0.219 239 P C -0.392 176.911 177.300 0.005 0.000 1.150 239 P CA 0.616 63.739 63.100 0.038 0.000 0.814 239 P CB 0.471 32.262 31.700 0.152 0.000 0.787 240 L N -0.099 121.159 121.223 0.058 0.000 2.381 240 L HA 0.306 4.646 4.340 -0.000 0.000 0.274 240 L C 0.166 177.176 176.870 0.234 0.000 0.988 240 L CA -0.981 53.915 54.840 0.093 0.000 0.824 240 L CB 2.117 44.160 42.059 -0.027 0.000 1.263 240 L HN -0.134 nan 8.230 nan 0.000 0.410 241 K N 2.485 123.013 120.400 0.212 0.000 2.319 241 K HA 0.576 4.896 4.320 -0.000 0.000 0.265 241 K C 0.461 177.229 176.600 0.281 0.000 1.000 241 K CA 0.214 56.626 56.287 0.207 0.000 0.943 241 K CB 1.044 33.636 32.500 0.153 0.000 0.950 241 K HN 0.834 nan 8.250 nan 0.000 0.485 242 G N 1.710 110.625 108.800 0.192 0.000 2.358 242 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.198 242 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.198 242 G C -0.530 174.398 174.900 0.048 0.000 1.220 242 G CA -0.290 44.882 45.100 0.119 0.000 1.187 242 G HN 0.550 nan 8.290 nan 0.000 0.544 243 D N 0.232 120.562 120.400 -0.115 0.000 2.360 243 D HA 0.185 4.825 4.640 -0.000 0.000 0.210 243 D C 0.526 176.748 176.300 -0.129 0.000 1.047 243 D CA -0.113 53.791 54.000 -0.160 0.000 0.854 243 D CB -0.021 40.623 40.800 -0.261 0.000 0.936 243 D HN 0.369 nan 8.370 nan 0.000 0.514 244 W N 2.224 123.571 121.300 0.079 0.000 2.347 244 W HA 0.054 4.714 4.660 -0.000 0.000 0.333 244 W C 0.976 177.548 176.519 0.088 0.000 1.383 244 W CA -0.780 56.632 57.345 0.111 0.000 1.283 244 W CB -0.089 29.484 29.460 0.188 0.000 1.253 244 W HN -0.225 nan 8.180 nan 0.000 0.563 245 N N 1.823 120.704 118.700 0.302 0.000 2.345 245 N HA 0.071 4.811 4.740 -0.000 0.000 0.243 245 N C 0.649 176.265 175.510 0.177 0.000 1.246 245 N CA 0.644 53.804 53.050 0.184 0.000 0.863 245 N CB 0.430 39.000 38.487 0.138 0.000 1.096 245 N HN 0.551 nan 8.380 nan 0.000 0.446 246 G N -0.579 108.305 108.800 0.140 0.000 2.563 246 G HA2 0.567 4.526 3.960 -0.000 0.000 0.283 246 G HA3 0.567 4.526 3.960 -0.000 0.000 0.283 246 G C -1.032 173.931 174.900 0.106 0.000 1.309 246 G CA -0.256 44.926 45.100 0.137 0.000 1.022 246 G HN 0.646 nan 8.290 nan 0.000 0.501 247 A N -0.711 122.171 122.820 0.104 0.000 2.332 247 A HA 0.785 5.105 4.320 -0.000 0.000 0.300 247 A C 0.271 177.897 177.584 0.070 0.000 1.153 247 A CA 0.099 52.179 52.037 0.071 0.000 0.764 247 A CB 1.213 20.262 19.000 0.082 0.000 1.174 247 A HN 1.335 nan 8.150 nan 0.000 0.467 248 G N -0.732 108.095 108.800 0.043 0.000 2.597 248 G HA2 0.489 4.449 3.960 -0.000 0.000 0.317 248 G HA3 0.489 4.449 3.960 -0.000 0.000 0.317 248 G C -0.566 174.343 174.900 0.015 0.000 1.230 248 G CA -0.329 44.815 45.100 0.074 0.000 0.996 248 G HN 1.195 nan 8.290 nan 0.000 0.490 249 C N 1.154 120.479 119.300 0.041 0.000 3.465 249 C HA 0.422 4.882 4.460 -0.000 0.000 0.193 249 C C 0.355 175.366 174.990 0.035 0.000 1.515 249 C CA -0.737 58.259 59.018 -0.038 0.000 1.340 249 C CB -2.212 25.457 27.740 -0.117 0.000 1.928 249 C HN 0.772 nan 8.230 nan 0.000 0.510 250 H N 2.170 121.197 119.070 -0.072 0.000 3.231 250 H HA 0.089 4.645 4.556 -0.000 0.000 0.280 250 H C 0.861 176.157 175.328 -0.053 0.000 0.901 250 H CA 0.521 56.546 56.048 -0.038 0.000 1.414 250 H CB 0.671 30.437 29.762 0.006 0.000 1.433 250 H HN 0.772 nan 8.280 nan 0.000 0.549 251 A N 5.548 128.391 122.820 0.039 0.000 2.269 251 A HA 0.122 4.442 4.320 -0.000 0.000 0.302 251 A C 0.202 177.832 177.584 0.076 0.000 1.266 251 A CA -0.851 51.203 52.037 0.028 0.000 0.894 251 A CB 0.213 19.197 19.000 -0.027 0.000 1.147 251 A HN 0.722 nan 8.150 nan 0.000 0.537 252 N N 1.486 120.223 118.700 0.062 0.000 2.455 252 N HA 0.487 5.227 4.740 -0.000 0.000 0.280 252 N C -0.838 174.645 175.510 -0.046 0.000 1.055 252 N CA -0.027 53.024 53.050 0.002 0.000 0.961 252 N CB 1.908 40.345 38.487 -0.084 0.000 1.121 252 N HN 0.336 nan 8.380 nan 0.000 0.476 253 V N 0.621 120.338 119.914 -0.329 0.000 2.876 253 V HA 0.677 4.797 4.120 -0.000 0.000 0.312 253 V C -0.197 175.679 176.094 -0.363 0.000 1.085 253 V CA -0.762 61.286 62.300 -0.419 0.000 0.945 253 V CB 1.877 33.343 31.823 -0.595 0.000 1.017 253 V HN 0.843 nan 8.190 nan 0.000 0.428 254 S N 1.566 117.157 115.700 -0.182 0.000 2.542 254 S HA 0.741 5.211 4.470 -0.000 0.000 0.276 254 S C -0.670 173.843 174.600 -0.145 0.000 1.148 254 S CA -0.210 57.960 58.200 -0.049 0.000 0.886 254 S CB 2.095 65.322 63.200 0.045 0.000 1.109 254 S HN 1.148 nan 8.310 nan 0.000 0.458 255 T N -0.191 114.302 114.554 -0.101 0.000 2.948 255 T HA 0.511 4.861 4.350 -0.000 0.000 0.285 255 T C 1.022 175.562 174.700 -0.267 0.000 1.019 255 T CA -0.877 61.114 62.100 -0.182 0.000 1.013 255 T CB 1.539 70.355 68.868 -0.087 0.000 1.117 255 T HN 0.785 nan 8.240 nan 0.000 0.533 256 K N 0.554 120.767 120.400 -0.312 0.000 2.089 256 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 256 K C 1.973 178.431 176.600 -0.236 0.000 1.048 256 K CA 2.184 58.279 56.287 -0.321 0.000 0.926 256 K CB -0.220 32.132 32.500 -0.247 0.000 0.714 256 K HN 0.798 nan 8.250 nan 0.000 0.448 257 E N 0.249 120.303 120.200 -0.244 0.000 2.051 257 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 257 E C 2.055 178.598 176.600 -0.095 0.000 0.991 257 E CA 1.632 57.850 56.400 -0.303 0.000 0.799 257 E CB -0.248 29.016 29.700 -0.726 0.000 0.748 257 E HN 0.379 nan 8.360 nan 0.000 0.449 258 M N 0.576 120.169 119.600 -0.012 0.000 2.279 258 M HA -0.084 4.396 4.480 -0.000 0.000 0.264 258 M C 2.081 178.469 176.300 0.147 0.000 1.062 258 M CA 1.331 56.717 55.300 0.142 0.000 1.099 258 M CB -0.244 32.457 32.600 0.169 0.000 1.394 258 M HN 0.025 nan 8.290 nan 0.000 0.426 259 R N -0.008 120.512 120.500 0.033 0.000 2.240 259 R HA 0.079 4.419 4.340 -0.000 0.000 0.203 259 R C 0.363 176.688 176.300 0.042 0.000 1.011 259 R CA 0.397 56.541 56.100 0.074 0.000 1.007 259 R CB 0.042 30.265 30.300 -0.128 0.000 0.911 259 R HN 0.494 nan 8.270 nan 0.000 0.468 260 Q N 0.829 120.589 119.800 -0.067 0.000 2.222 260 Q HA 0.264 4.604 4.340 -0.000 0.000 0.252 260 Q C -2.443 173.434 176.000 -0.204 0.000 0.926 260 Q CA -2.473 53.212 55.803 -0.196 0.000 0.899 260 Q CB 1.084 29.739 28.738 -0.137 0.000 1.250 260 Q HN -0.143 nan 8.270 nan 0.000 0.441 261 P HA -0.131 nan 4.420 nan 0.000 0.266 261 P C 0.319 177.619 177.300 -0.000 0.000 1.180 261 P CA 1.336 64.270 63.100 -0.277 0.000 0.765 261 P CB 0.271 31.824 31.700 -0.245 0.000 0.806 262 G N 1.728 110.588 108.800 0.101 0.000 2.147 262 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.244 262 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.244 262 G C 1.139 176.134 174.900 0.158 0.000 1.005 262 G CA 0.222 45.385 45.100 0.104 0.000 0.713 262 G HN 0.779 nan 8.290 nan 0.000 0.515 263 G N -0.295 108.641 108.800 0.226 0.000 2.394 263 G HA2 0.026 3.986 3.960 -0.000 0.000 0.215 263 G HA3 0.026 3.986 3.960 -0.000 0.000 0.215 263 G C 1.603 176.623 174.900 0.199 0.000 1.165 263 G CA 1.990 47.261 45.100 0.286 0.000 0.784 263 G HN 0.752 nan 8.290 nan 0.000 0.535 264 T N 0.599 115.227 114.554 0.124 0.000 3.052 264 T HA -0.071 4.279 4.350 -0.000 0.000 0.270 264 T C 2.006 176.706 174.700 -0.000 0.000 1.147 264 T CA 1.320 63.458 62.100 0.062 0.000 1.089 264 T CB -0.054 68.831 68.868 0.027 0.000 0.875 264 T HN 0.467 nan 8.240 nan 0.000 0.541 265 K N 0.675 121.037 120.400 -0.063 0.000 1.973 265 K HA -0.154 4.166 4.320 -0.000 0.000 0.212 265 K C 1.738 178.188 176.600 -0.249 0.000 1.047 265 K CA 1.596 57.737 56.287 -0.242 0.000 0.937 265 K CB -0.307 31.900 32.500 -0.488 0.000 0.721 265 K HN 0.364 nan 8.250 nan 0.000 0.440 266 Y N 0.985 121.302 120.300 0.027 0.000 2.352 266 Y HA -0.077 4.473 4.550 -0.000 0.000 0.292 266 Y C 2.138 178.060 175.900 0.037 0.000 1.136 266 Y CA 0.781 58.899 58.100 0.029 0.000 1.227 266 Y CB -0.241 38.242 38.460 0.037 0.000 0.991 266 Y HN 0.081 nan 8.280 nan 0.000 0.545 267 I N 0.161 120.840 120.570 0.182 0.000 2.179 267 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 267 I C 2.129 178.232 176.117 -0.024 0.000 1.088 267 I CA 1.645 63.023 61.300 0.130 0.000 1.357 267 I CB -0.324 37.770 38.000 0.156 0.000 1.051 267 I HN 0.255 nan 8.210 nan 0.000 0.409 268 E N 0.263 120.446 120.200 -0.028 0.000 2.110 268 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 268 E C 2.241 178.799 176.600 -0.071 0.000 0.988 268 E CA 0.988 57.351 56.400 -0.062 0.000 0.804 268 E CB 0.000 29.667 29.700 -0.056 0.000 0.745 268 E HN 0.511 nan 8.360 nan 0.000 0.458 269 Q N 0.071 119.842 119.800 -0.048 0.000 2.050 269 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 269 Q C 2.326 178.302 176.000 -0.040 0.000 0.980 269 Q CA 1.363 57.147 55.803 -0.032 0.000 0.840 269 Q CB -0.221 28.526 28.738 0.016 0.000 0.898 269 Q HN 0.253 nan 8.270 nan 0.000 0.424 270 A N 1.156 123.956 122.820 -0.034 0.000 1.883 270 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 270 A C 2.068 179.537 177.584 -0.191 0.000 1.186 270 A CA 1.350 53.344 52.037 -0.071 0.000 0.624 270 A CB -0.778 18.208 19.000 -0.022 0.000 0.822 270 A HN 0.324 nan 8.150 nan 0.000 0.444 271 I N -0.741 119.659 120.570 -0.285 0.000 2.264 271 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 271 I C 2.573 178.620 176.117 -0.117 0.000 1.111 271 I CA 1.803 62.968 61.300 -0.225 0.000 1.382 271 I CB -0.271 37.624 38.000 -0.176 0.000 1.060 271 I HN 0.521 nan 8.210 nan 0.000 0.418 272 E N 1.212 121.338 120.200 -0.123 0.000 2.072 272 E HA -0.196 4.154 4.350 -0.000 0.000 0.190 272 E C 2.150 178.639 176.600 -0.184 0.000 0.982 272 E CA 0.871 57.186 56.400 -0.142 0.000 0.803 272 E CB 0.172 29.812 29.700 -0.099 0.000 0.755 272 E HN 0.418 nan 8.360 nan 0.000 0.453 273 K N 0.487 120.806 120.400 -0.136 0.000 2.074 273 K HA -0.176 4.143 4.320 -0.000 0.000 0.209 273 K C 2.313 178.790 176.600 -0.206 0.000 1.048 273 K CA 1.182 57.391 56.287 -0.131 0.000 0.926 273 K CB -0.305 32.156 32.500 -0.064 0.000 0.713 273 K HN 0.205 nan 8.250 nan 0.000 0.444 274 L N 1.676 122.772 121.223 -0.211 0.000 2.079 274 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 274 L C 2.789 179.324 176.870 -0.558 0.000 1.081 274 L CA 1.542 56.221 54.840 -0.269 0.000 0.752 274 L CB -0.645 41.397 42.059 -0.028 0.000 0.896 274 L HN 0.331 nan 8.230 nan 0.000 0.433 275 S N -0.722 114.470 115.700 -0.846 0.000 2.423 275 S HA -0.190 4.280 4.470 -0.000 0.000 0.231 275 S C 1.909 176.082 174.600 -0.713 0.000 1.014 275 S CA 0.929 58.246 58.200 -1.470 0.000 0.965 275 S CB -0.141 62.426 63.200 -1.054 0.000 0.785 275 S HN 0.270 nan 8.310 nan 0.000 0.495 276 K N 0.717 120.861 120.400 -0.427 0.000 2.305 276 K HA 0.252 4.572 4.320 -0.000 0.000 0.199 276 K C 1.619 178.091 176.600 -0.212 0.000 1.047 276 K CA 0.509 56.641 56.287 -0.258 0.000 0.976 276 K CB 0.073 32.465 32.500 -0.181 0.000 0.765 276 K HN 0.279 nan 8.250 nan 0.000 0.474 277 R N -0.826 119.513 120.500 -0.269 0.000 2.700 277 R HA 0.091 4.431 4.340 -0.000 0.000 0.377 277 R C 0.613 176.763 176.300 -0.250 0.000 1.130 277 R CA -0.034 55.928 56.100 -0.230 0.000 1.055 277 R CB 0.079 30.242 30.300 -0.229 0.000 1.387 277 R HN 0.238 nan 8.270 nan 0.000 0.580 278 H N 0.527 119.442 119.070 -0.259 0.000 2.352 278 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 278 H C 1.893 177.180 175.328 -0.069 0.000 1.097 278 H CA 2.279 58.265 56.048 -0.103 0.000 1.311 278 H CB 0.335 30.125 29.762 0.048 0.000 1.377 278 H HN 0.302 nan 8.280 nan 0.000 0.504 279 A N 0.384 123.179 122.820 -0.042 0.000 1.898 279 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 279 A C 2.231 179.732 177.584 -0.138 0.000 1.181 279 A CA 1.701 53.689 52.037 -0.081 0.000 0.620 279 A CB -0.366 18.629 19.000 -0.008 0.000 0.819 279 A HN 0.573 nan 8.150 nan 0.000 0.442 280 E N -0.650 119.486 120.200 -0.107 0.000 2.106 280 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 280 E C 1.858 178.392 176.600 -0.110 0.000 0.984 280 E CA 1.321 57.664 56.400 -0.096 0.000 0.806 280 E CB -0.343 29.334 29.700 -0.040 0.000 0.750 280 E HN 0.805 nan 8.360 nan 0.000 0.458 281 H N -0.202 118.654 119.070 -0.356 0.000 2.276 281 H HA -0.068 4.488 4.556 -0.000 0.000 0.301 281 H C 2.013 176.883 175.328 -0.764 0.000 1.073 281 H CA 0.964 56.637 56.048 -0.624 0.000 1.311 281 H CB 0.049 29.339 29.762 -0.787 0.000 1.379 281 H HN 0.090 nan 8.280 nan 0.000 0.494 282 I N 1.472 121.726 120.570 -0.526 0.000 2.181 282 I HA -0.340 3.830 4.170 -0.000 0.000 0.247 282 I C 2.460 178.510 176.117 -0.111 0.000 1.081 282 I CA 1.472 62.590 61.300 -0.304 0.000 1.340 282 I CB -0.821 36.998 38.000 -0.303 0.000 1.036 282 I HN 0.262 nan 8.210 nan 0.000 0.417 283 K N 0.586 120.897 120.400 -0.149 0.000 2.103 283 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 283 K C 1.820 178.373 176.600 -0.079 0.000 1.048 283 K CA 0.984 57.196 56.287 -0.125 0.000 0.930 283 K CB 0.137 32.501 32.500 -0.227 0.000 0.716 283 K HN 0.232 nan 8.250 nan 0.000 0.444 284 L N -0.950 120.227 121.223 -0.075 0.000 2.226 284 L HA -0.045 4.295 4.340 -0.000 0.000 0.218 284 L C 1.026 178.084 176.870 0.314 0.000 1.162 284 L CA 0.782 55.725 54.840 0.171 0.000 2.417 284 L CB -1.032 41.117 42.059 0.151 0.000 2.139 284 L HN 0.285 nan 8.230 nan 0.000 1.037 285 Y N 0.481 120.810 120.300 0.047 0.000 4.808 285 Y HA -0.278 4.272 4.550 0.000 0.000 0.212 285 Y C 0.868 176.798 175.900 0.050 0.000 1.003 285 Y CA 0.315 58.437 58.100 0.038 0.000 1.871 285 Y CB -1.461 37.014 38.460 0.026 0.000 1.610 285 Y HN 0.697 nan 8.280 nan 0.000 0.556 286 G N -0.116 108.803 108.800 0.199 0.000 2.906 286 G HA2 0.111 4.071 3.960 -0.000 0.000 0.686 286 G HA3 0.111 4.071 3.960 -0.000 0.000 0.686 286 G C -0.348 174.614 174.900 0.103 0.000 1.170 286 G CA -0.581 44.590 45.100 0.119 0.000 0.775 286 G HN 0.795 nan 8.290 nan 0.000 0.630 287 S N 0.734 116.478 115.700 0.073 0.000 2.603 287 S HA 0.512 4.982 4.470 -0.000 0.000 0.268 287 S C 0.708 175.303 174.600 -0.008 0.000 1.317 287 S CA 0.390 58.623 58.200 0.055 0.000 1.012 287 S CB 1.194 64.430 63.200 0.060 0.000 0.926 287 S HN 2.005 nan 8.310 nan 0.000 0.539 288 D N -0.452 119.959 120.400 0.018 0.000 2.764 288 D HA -0.229 4.411 4.640 -0.000 0.000 0.225 288 D C 0.381 176.685 176.300 0.006 0.000 1.190 288 D CA 0.910 54.922 54.000 0.020 0.000 0.612 288 D CB -1.691 39.135 40.800 0.043 0.000 1.024 288 D HN 0.546 nan 8.370 nan 0.000 0.411 289 N N 0.771 119.490 118.700 0.032 0.000 2.453 289 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 289 N C 1.021 176.577 175.510 0.077 0.000 1.041 289 N CA 1.331 54.415 53.050 0.057 0.000 0.900 289 N CB -0.048 38.492 38.487 0.087 0.000 0.961 289 N HN 0.552 nan 8.380 nan 0.000 0.443 290 D N -0.140 120.306 120.400 0.076 0.000 2.265 290 D HA -0.207 4.433 4.640 -0.000 0.000 0.208 290 D C 1.314 177.665 176.300 0.086 0.000 0.977 290 D CA 1.059 55.107 54.000 0.081 0.000 0.871 290 D CB -0.666 40.179 40.800 0.076 0.000 0.925 290 D HN 0.482 nan 8.370 nan 0.000 0.485 291 M N -1.098 118.559 119.600 0.096 0.000 2.581 291 M HA 0.301 4.781 4.480 -0.000 0.000 0.224 291 M C 0.783 177.152 176.300 0.116 0.000 1.171 291 M CA -0.148 55.220 55.300 0.114 0.000 0.993 291 M CB -0.036 32.655 32.600 0.151 0.000 1.685 291 M HN -0.094 nan 8.290 nan 0.000 0.479 302 M N 2.616 122.293 119.600 0.129 0.000 2.319 302 M HA 0.003 4.483 4.480 -0.000 0.000 0.265 302 M C 1.891 178.359 176.300 0.280 0.000 1.068 302 M CA 2.083 57.491 55.300 0.181 0.000 1.118 302 M CB -1.304 31.368 32.600 0.121 0.000 1.395 302 M HN 0.921 nan 8.290 nan 0.000 0.435 303 T N -2.972 111.693 114.554 0.185 0.000 3.000 303 T HA 0.405 4.755 4.350 -0.000 0.000 0.248 303 T C 0.800 175.513 174.700 0.022 0.000 1.034 303 T CA 0.102 62.293 62.100 0.153 0.000 1.060 303 T CB 0.017 68.934 68.868 0.081 0.000 0.983 303 T HN 0.199 nan 8.240 nan 0.000 0.482 304 A N 1.392 124.190 122.820 -0.036 0.000 2.327 304 A HA 0.654 4.974 4.320 -0.000 0.000 0.283 304 A C -0.929 176.458 177.584 -0.329 0.000 1.127 304 A CA -0.688 51.269 52.037 -0.133 0.000 0.810 304 A CB 0.083 19.047 19.000 -0.060 0.000 1.066 304 A HN 0.542 nan 8.150 nan 0.000 0.492 305 F N 2.849 122.511 119.950 -0.480 0.000 2.467 305 F HA 0.596 5.123 4.527 -0.000 0.000 0.336 305 F C 0.338 176.030 175.800 -0.180 0.000 1.123 305 F CA 0.180 57.926 58.000 -0.424 0.000 0.964 305 F CB 1.639 40.364 39.000 -0.458 0.000 1.136 305 F HN 0.717 nan 8.300 nan 0.000 0.447 306 S N 3.477 118.904 115.700 -0.456 0.000 2.618 306 S HA 0.889 5.359 4.470 -0.000 0.000 0.277 306 S C -1.079 173.306 174.600 -0.359 0.000 1.138 306 S CA -0.304 57.772 58.200 -0.207 0.000 0.844 306 S CB 1.637 64.765 63.200 -0.120 0.000 1.127 306 S HN 1.047 nan 8.310 nan 0.000 0.474 307 S N -0.267 115.362 115.700 -0.118 0.000 2.579 307 S HA 0.978 5.448 4.470 -0.000 0.000 0.272 307 S C -0.254 174.323 174.600 -0.039 0.000 1.141 307 S CA -0.386 57.759 58.200 -0.091 0.000 0.843 307 S CB 1.100 64.296 63.200 -0.006 0.000 1.122 307 S HN 2.239 nan 8.310 nan 0.000 0.468 308 G N 0.202 108.982 108.800 -0.034 0.000 2.411 308 G HA2 0.482 4.442 3.960 -0.000 0.000 0.295 308 G HA3 0.482 4.442 3.960 -0.000 0.000 0.295 308 G C -1.378 173.511 174.900 -0.017 0.000 1.542 308 G CA -0.478 44.608 45.100 -0.022 0.000 0.814 308 G HN 1.055 nan 8.290 nan 0.000 0.557 309 V N 1.148 121.052 119.914 -0.016 0.000 2.843 309 V HA 0.416 4.536 4.120 -0.000 0.000 0.305 309 V C 1.532 177.618 176.094 -0.013 0.000 1.065 309 V CA 0.879 63.169 62.300 -0.017 0.000 1.116 309 V CB 1.082 32.893 31.823 -0.021 0.000 0.968 309 V HN 2.537 nan 8.190 nan 0.000 0.487 310 A N 3.793 126.607 122.820 -0.010 0.000 1.999 310 A HA -0.202 4.118 4.320 -0.000 0.000 0.261 310 A C 0.353 177.936 177.584 -0.002 0.000 1.316 310 A CA 0.988 53.024 52.037 -0.001 0.000 0.752 310 A CB -1.388 17.610 19.000 -0.003 0.000 1.166 310 A HN 0.854 nan 8.150 nan 0.000 0.311 311 N N -0.006 118.694 118.700 -0.000 0.000 2.653 311 N HA 0.250 4.989 4.740 -0.000 0.000 0.261 311 N C 0.613 176.119 175.510 -0.006 0.000 1.216 311 N CA -0.547 52.498 53.050 -0.009 0.000 0.784 311 N CB 0.778 39.252 38.487 -0.021 0.000 1.327 311 N HN 0.508 nan 8.380 nan 0.000 0.539 312 R N 0.123 120.626 120.500 0.005 0.000 2.346 312 R HA 0.111 4.451 4.340 -0.000 0.000 0.199 312 R C 1.361 177.663 176.300 0.002 0.000 1.015 312 R CA 0.675 56.786 56.100 0.018 0.000 1.058 312 R CB 0.294 30.613 30.300 0.032 0.000 0.921 312 R HN 0.366 nan 8.270 nan 0.000 0.475 313 G N 0.018 108.809 108.800 -0.015 0.000 2.833 313 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.210 313 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.210 313 G C 0.431 175.304 174.900 -0.045 0.000 1.139 313 G CA -0.198 44.889 45.100 -0.022 0.000 0.771 313 G HN 0.225 nan 8.290 nan 0.000 0.535 314 S N 0.223 115.884 115.700 -0.064 0.000 2.655 314 S HA 0.420 4.890 4.470 -0.000 0.000 0.265 314 S C 1.272 175.782 174.600 -0.151 0.000 1.240 314 S CA -0.068 58.063 58.200 -0.115 0.000 0.986 314 S CB 1.698 64.828 63.200 -0.116 0.000 0.985 314 S HN -0.003 nan 8.310 nan 0.000 0.562 315 S N -0.157 115.378 115.700 -0.276 0.000 2.377 315 S HA 0.177 4.647 4.470 -0.000 0.000 0.223 315 S C 0.613 175.084 174.600 -0.216 0.000 1.030 315 S CA 0.607 58.628 58.200 -0.299 0.000 0.970 315 S CB -0.265 62.552 63.200 -0.638 0.000 0.830 315 S HN 0.550 nan 8.310 nan 0.000 0.473 316 I N 1.415 121.833 120.570 -0.254 0.000 2.465 316 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 316 I C -0.125 175.985 176.117 -0.012 0.000 1.014 316 I CA -0.452 60.826 61.300 -0.037 0.000 1.093 316 I CB 1.711 39.720 38.000 0.015 0.000 1.267 316 I HN 0.087 nan 8.210 nan 0.000 0.431 317 R N 6.706 127.245 120.500 0.065 0.000 2.480 317 R HA 0.636 4.976 4.340 -0.000 0.000 0.306 317 R C -1.416 174.931 176.300 0.078 0.000 0.958 317 R CA -0.565 55.561 56.100 0.044 0.000 0.861 317 R CB 1.639 31.958 30.300 0.032 0.000 1.171 317 R HN 0.594 nan 8.270 nan 0.000 0.445 318 I N 6.467 127.056 120.570 0.031 0.000 2.304 318 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 318 I C -2.006 174.081 176.117 -0.051 0.000 1.018 318 I CA -2.537 58.759 61.300 -0.007 0.000 1.260 318 I CB 1.575 39.566 38.000 -0.015 0.000 1.390 318 I HN 0.396 nan 8.210 nan 0.000 0.475 319 P HA 0.008 nan 4.420 nan 0.000 0.262 319 P C 0.703 177.952 177.300 -0.085 0.000 1.182 319 P CA 0.036 63.081 63.100 -0.092 0.000 0.761 319 P CB 0.508 32.095 31.700 -0.187 0.000 0.795 320 R N 2.578 123.054 120.500 -0.040 0.000 2.119 320 R HA -0.191 4.149 4.340 -0.000 0.000 0.246 320 R C 1.775 178.043 176.300 -0.053 0.000 1.146 320 R CA 2.464 58.542 56.100 -0.037 0.000 0.962 320 R CB -0.556 29.735 30.300 -0.016 0.000 0.863 320 R HN 0.496 nan 8.270 nan 0.000 0.442 321 S N 0.079 115.749 115.700 -0.050 0.000 2.368 321 S HA -0.183 4.287 4.470 -0.000 0.000 0.226 321 S C 2.072 176.597 174.600 -0.125 0.000 1.044 321 S CA 1.735 59.898 58.200 -0.062 0.000 1.062 321 S CB -0.678 62.506 63.200 -0.026 0.000 0.931 321 S HN 0.157 nan 8.310 nan 0.000 0.440 322 V N 2.451 122.256 119.914 -0.182 0.000 2.255 322 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 322 V C 2.838 178.831 176.094 -0.168 0.000 1.051 322 V CA 1.820 63.974 62.300 -0.242 0.000 1.018 322 V CB -1.470 30.153 31.823 -0.334 0.000 0.641 322 V HN 0.594 nan 8.190 nan 0.000 0.445 323 A N 0.240 122.991 122.820 -0.115 0.000 1.859 323 A HA -0.319 4.001 4.320 -0.000 0.000 0.217 323 A C 2.472 180.022 177.584 -0.058 0.000 1.198 323 A CA 3.339 55.335 52.037 -0.068 0.000 0.629 323 A CB -1.000 17.970 19.000 -0.049 0.000 0.830 323 A HN 0.555 nan 8.150 nan 0.000 0.446 324 K N -0.262 120.102 120.400 -0.059 0.000 2.211 324 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 324 K C 1.696 178.268 176.600 -0.046 0.000 1.047 324 K CA 1.898 58.161 56.287 -0.041 0.000 0.935 324 K CB -0.665 31.815 32.500 -0.033 0.000 0.728 324 K HN 0.768 nan 8.250 nan 0.000 0.452 325 E N -2.061 118.075 120.200 -0.107 0.000 2.452 325 E HA 0.185 4.535 4.350 -0.000 0.000 0.197 325 E C 1.072 177.634 176.600 -0.063 0.000 1.022 325 E CA 0.306 56.620 56.400 -0.143 0.000 0.890 325 E CB 0.438 29.919 29.700 -0.365 0.000 0.918 325 E HN 0.664 nan 8.360 nan 0.000 0.496 326 G N 1.270 110.050 108.800 -0.034 0.000 2.179 326 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 326 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 326 G C -0.157 174.880 174.900 0.230 0.000 0.977 326 G CA 0.941 46.105 45.100 0.107 0.000 0.641 326 G HN 0.328 nan 8.290 nan 0.000 0.533 327 Y N -3.427 116.890 120.300 0.028 0.000 2.656 327 Y HA 0.735 5.285 4.550 -0.001 0.000 0.334 327 Y C 0.660 176.585 175.900 0.042 0.000 1.179 327 Y CA -0.583 57.545 58.100 0.046 0.000 1.050 327 Y CB 0.845 39.336 38.460 0.052 0.000 1.308 327 Y HN 1.489 nan 8.280 nan 0.000 0.456 328 G N 0.683 109.578 108.800 0.157 0.000 2.272 328 G HA2 0.281 4.241 3.960 -0.000 0.000 0.068 328 G HA3 0.281 4.241 3.960 -0.000 0.000 0.068 328 G C -1.676 173.355 174.900 0.218 0.000 1.073 328 G CA 0.022 45.196 45.100 0.124 0.000 1.154 328 G HN 1.504 nan 8.290 nan 0.000 0.429 329 Y N -0.550 119.805 120.300 0.092 0.000 2.677 329 Y HA 0.850 5.400 4.550 0.000 0.000 0.334 329 Y C -0.636 175.362 175.900 0.163 0.000 1.154 329 Y CA -1.886 56.259 58.100 0.075 0.000 1.070 329 Y CB 0.938 39.397 38.460 -0.002 0.000 1.294 329 Y HN 1.103 nan 8.280 nan 0.000 0.475 330 F N -0.893 119.188 119.950 0.219 0.000 2.598 330 F HA 0.729 5.257 4.527 0.000 0.000 0.327 330 F C -0.747 175.231 175.800 0.297 0.000 1.057 330 F CA -1.360 56.720 58.000 0.134 0.000 0.957 330 F CB 2.060 41.124 39.000 0.107 0.000 1.278 330 F HN 0.670 nan 8.300 nan 0.000 0.484 331 E N 1.548 121.970 120.200 0.370 0.000 2.114 331 E HA 0.114 4.464 4.350 -0.000 0.000 0.266 331 E C -1.584 175.165 176.600 0.249 0.000 0.896 331 E CA -0.692 55.862 56.400 0.257 0.000 0.750 331 E CB 0.778 30.610 29.700 0.219 0.000 1.121 331 E HN 0.668 nan 8.360 nan 0.000 0.413 332 D N 4.324 124.869 120.400 0.242 0.000 2.339 332 D HA 0.069 4.709 4.640 -0.000 0.000 0.241 332 D C 0.373 176.667 176.300 -0.010 0.000 1.183 332 D CA -0.102 54.033 54.000 0.224 0.000 0.859 332 D CB 0.631 41.654 40.800 0.370 0.000 1.067 332 D HN 0.505 nan 8.370 nan 0.000 0.484 333 R N 3.175 123.588 120.500 -0.145 0.000 2.334 333 R HA 0.161 4.501 4.340 -0.000 0.000 0.220 333 R C 1.448 177.639 176.300 -0.181 0.000 0.917 333 R CA -0.110 55.688 56.100 -0.504 0.000 1.073 333 R CB 0.568 30.541 30.300 -0.545 0.000 1.056 333 R HN 0.296 nan 8.270 nan 0.000 0.506 334 R N 1.008 121.529 120.500 0.035 0.000 2.093 334 R HA 0.051 4.391 4.340 -0.000 0.000 0.224 334 R C -1.581 174.805 176.300 0.143 0.000 1.101 334 R CA 0.159 56.374 56.100 0.191 0.000 0.979 334 R CB -1.201 29.361 30.300 0.437 0.000 0.877 334 R HN 0.139 nan 8.270 nan 0.000 0.441 335 P HA 0.022 nan 4.420 nan 0.000 0.268 335 P C -0.852 176.408 177.300 -0.067 0.000 1.204 335 P CA 0.284 63.177 63.100 -0.346 0.000 0.768 335 P CB 1.027 32.339 31.700 -0.646 0.000 0.842 336 A N 2.554 125.365 122.820 -0.015 0.000 2.287 336 A HA 0.252 4.572 4.320 -0.000 0.000 0.273 336 A C 1.939 179.523 177.584 -0.001 0.000 1.091 336 A CA 0.198 52.249 52.037 0.023 0.000 0.817 336 A CB -0.172 18.848 19.000 0.033 0.000 1.069 336 A HN 0.499 nan 8.150 nan 0.000 0.492 337 S N 0.436 116.161 115.700 0.041 0.000 2.402 337 S HA -0.192 4.278 4.470 -0.000 0.000 0.233 337 S C 1.341 175.983 174.600 0.070 0.000 1.030 337 S CA 1.961 60.211 58.200 0.083 0.000 1.003 337 S CB -0.655 62.643 63.200 0.163 0.000 0.813 337 S HN 0.901 nan 8.310 nan 0.000 0.477 338 N N 0.780 119.502 118.700 0.036 0.000 2.314 338 N HA 0.095 4.835 4.740 -0.000 0.000 0.200 338 N C 0.131 175.597 175.510 -0.074 0.000 1.135 338 N CA -0.302 52.743 53.050 -0.009 0.000 0.835 338 N CB -0.721 37.788 38.487 0.036 0.000 0.989 338 N HN 0.338 nan 8.380 nan 0.000 0.478 339 I N 1.570 122.080 120.570 -0.100 0.000 2.892 339 I HA 0.028 4.197 4.170 -0.000 0.000 0.287 339 I C -0.010 176.015 176.117 -0.153 0.000 1.205 339 I CA -0.887 60.361 61.300 -0.088 0.000 1.409 339 I CB 0.360 38.278 38.000 -0.137 0.000 1.367 339 I HN 0.096 nan 8.210 nan 0.000 0.597 340 D N 8.965 129.370 120.400 0.009 0.000 2.339 340 D HA 0.227 4.867 4.640 -0.000 0.000 0.241 340 D C -1.731 174.562 176.300 -0.012 0.000 1.183 340 D CA -2.177 51.874 54.000 0.085 0.000 0.859 340 D CB 1.380 42.423 40.800 0.404 0.000 1.067 340 D HN 0.296 nan 8.370 nan 0.000 0.484 341 P HA -0.228 nan 4.420 nan 0.000 0.216 341 P C 0.999 178.252 177.300 -0.078 0.000 1.150 341 P CA 1.155 64.076 63.100 -0.299 0.000 0.843 341 P CB 0.089 31.469 31.700 -0.534 0.000 0.787 342 Y N -0.029 120.389 120.300 0.196 0.000 2.128 342 Y HA -0.141 4.409 4.550 -0.001 0.000 0.284 342 Y C 2.806 178.820 175.900 0.191 0.000 1.154 342 Y CA 0.707 58.960 58.100 0.254 0.000 1.149 342 Y CB -1.671 36.996 38.460 0.345 0.000 0.976 342 Y HN -0.147 nan 8.280 nan 0.000 0.505 343 L N -1.482 119.954 121.223 0.356 0.000 2.027 343 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 343 L C 2.356 179.302 176.870 0.126 0.000 1.074 343 L CA 0.938 55.922 54.840 0.240 0.000 0.745 343 L CB -0.859 41.379 42.059 0.300 0.000 0.898 343 L HN 0.077 nan 8.230 nan 0.000 0.433 344 V N 0.178 120.134 119.914 0.071 0.000 2.237 344 V HA -0.300 3.820 4.120 -0.000 0.000 0.245 344 V C 2.782 178.843 176.094 -0.056 0.000 1.046 344 V CA 2.525 64.824 62.300 -0.002 0.000 1.007 344 V CB -0.829 30.890 31.823 -0.174 0.000 0.638 344 V HN 0.678 nan 8.190 nan 0.000 0.445 345 T N -1.723 112.725 114.554 -0.177 0.000 2.788 345 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 345 T C 1.919 176.675 174.700 0.093 0.000 1.044 345 T CA 1.459 63.318 62.100 -0.401 0.000 1.139 345 T CB -0.863 67.533 68.868 -0.787 0.000 0.867 345 T HN 0.486 nan 8.240 nan 0.000 0.454 346 G N 1.529 110.383 108.800 0.090 0.000 2.511 346 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.216 346 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.216 346 G C 1.474 176.342 174.900 -0.054 0.000 1.218 346 G CA 0.730 45.783 45.100 -0.077 0.000 0.788 346 G HN 0.535 nan 8.290 nan 0.000 0.560 347 I N 0.156 120.708 120.570 -0.029 0.000 2.454 347 I HA -0.110 4.060 4.170 -0.000 0.000 0.254 347 I C 2.627 178.758 176.117 0.023 0.000 1.156 347 I CA 1.248 62.512 61.300 -0.061 0.000 1.433 347 I CB 0.031 37.909 38.000 -0.204 0.000 1.082 347 I HN 0.298 nan 8.210 nan 0.000 0.432 348 M N 0.078 119.738 119.600 0.100 0.000 2.067 348 M HA -0.265 4.215 4.480 -0.000 0.000 0.260 348 M C 2.522 179.025 176.300 0.339 0.000 1.069 348 M CA 2.143 57.646 55.300 0.338 0.000 1.117 348 M CB -0.788 32.087 32.600 0.459 0.000 1.334 348 M HN 0.456 nan 8.290 nan 0.000 0.407 349 C N 0.605 120.091 119.300 0.311 0.000 2.413 349 C HA -0.191 4.269 4.460 -0.000 0.000 0.277 349 C C 2.678 177.680 174.990 0.019 0.000 1.228 349 C CA 1.910 61.043 59.018 0.192 0.000 1.731 349 C CB -1.330 26.512 27.740 0.170 0.000 2.042 349 C HN 0.804 nan 8.230 nan 0.000 0.468 350 E N 0.021 120.237 120.200 0.026 0.000 2.086 350 E HA -0.308 4.042 4.350 -0.000 0.000 0.200 350 E C 1.969 178.604 176.600 0.059 0.000 1.012 350 E CA 2.605 59.026 56.400 0.035 0.000 0.812 350 E CB -0.387 29.333 29.700 0.035 0.000 0.743 350 E HN 0.803 nan 8.360 nan 0.000 0.453 351 T N -2.383 112.249 114.554 0.130 0.000 3.051 351 T HA 0.099 4.449 4.350 -0.000 0.000 0.255 351 T C 1.776 176.526 174.700 0.084 0.000 1.085 351 T CA 0.647 62.816 62.100 0.115 0.000 1.109 351 T CB 0.328 69.295 68.868 0.166 0.000 0.921 351 T HN 0.074 nan 8.240 nan 0.000 0.488 352 V N 0.289 120.272 119.914 0.116 0.000 2.599 352 V HA 0.062 4.182 4.120 -0.000 0.000 0.245 352 V C 2.699 178.803 176.094 0.018 0.000 1.046 352 V CA 1.089 63.455 62.300 0.109 0.000 1.065 352 V CB -0.198 31.761 31.823 0.226 0.000 0.703 352 V HN 0.639 nan 8.190 nan 0.000 0.464 353 C N -0.402 118.832 119.300 -0.110 0.000 2.611 353 C HA 0.638 5.098 4.460 -0.000 0.000 0.282 353 C C 1.167 175.997 174.990 -0.267 0.000 1.321 353 C CA 0.272 59.096 59.018 -0.324 0.000 1.747 353 C CB -0.385 26.888 27.740 -0.779 0.000 2.124 353 C HN 0.730 nan 8.230 nan 0.000 0.531 354 G N 0.207 108.921 108.800 -0.143 0.000 2.521 354 G HA2 0.464 4.424 3.960 -0.000 0.000 0.589 354 G HA3 0.464 4.424 3.960 -0.000 0.000 0.589 354 G C -0.558 174.463 174.900 0.201 0.000 1.501 354 G CA -0.402 44.760 45.100 0.102 0.000 0.887 354 G HN 0.593 nan 8.290 nan 0.000 0.654 355 A N 0.955 123.849 122.820 0.123 0.000 2.409 355 A HA 0.772 5.091 4.320 -0.000 0.000 0.246 355 A C 0.559 178.207 177.584 0.107 0.000 1.099 355 A CA 0.426 52.523 52.037 0.101 0.000 0.789 355 A CB 0.213 19.246 19.000 0.054 0.000 1.053 355 A HN 1.391 nan 8.150 nan 0.000 0.503 356 I N -0.422 120.185 120.570 0.062 0.000 2.686 356 I HA 0.220 4.390 4.170 -0.000 0.000 0.295 356 I C 0.293 176.420 176.117 0.016 0.000 1.114 356 I CA -0.605 60.712 61.300 0.029 0.000 1.038 356 I CB 2.310 40.317 38.000 0.013 0.000 1.238 356 I HN 0.897 nan 8.210 nan 0.000 0.420 357 D N 2.952 123.357 120.400 0.008 0.000 2.312 357 D HA -0.165 4.475 4.640 -0.000 0.000 0.211 357 D C 1.113 177.416 176.300 0.006 0.000 0.964 357 D CA 0.941 54.945 54.000 0.007 0.000 0.877 357 D CB -0.044 40.759 40.800 0.005 0.000 0.924 357 D HN 0.572 nan 8.370 nan 0.000 0.515 358 N N 1.124 119.825 118.700 0.002 0.000 2.409 358 N HA -0.012 4.728 4.740 -0.000 0.000 0.179 358 N C -0.336 175.175 175.510 0.003 0.000 1.032 358 N CA 0.685 53.737 53.050 0.002 0.000 0.898 358 N CB 0.343 38.825 38.487 -0.007 0.000 0.971 358 N HN 0.276 nan 8.380 nan 0.000 0.441 359 A N -0.805 122.015 122.820 0.000 0.000 2.589 359 A HA 0.439 4.759 4.320 -0.000 0.000 0.296 359 A C -2.008 175.576 177.584 -0.001 0.000 1.062 359 A CA -0.772 51.263 52.037 -0.002 0.000 0.686 359 A CB 1.210 20.197 19.000 -0.021 0.000 1.282 359 A HN 0.157 nan 8.150 nan 0.000 0.404 360 D N 2.697 123.096 120.400 -0.002 0.000 2.469 360 D HA 0.398 5.038 4.640 -0.000 0.000 0.251 360 D C 0.846 177.136 176.300 -0.017 0.000 1.173 360 D CA -0.530 53.465 54.000 -0.008 0.000 0.882 360 D CB 0.905 41.701 40.800 -0.007 0.000 1.129 360 D HN 0.265 nan 8.370 nan 0.000 0.549 361 M N 1.535 121.120 119.600 -0.024 0.000 2.080 361 M HA -0.129 4.351 4.480 -0.000 0.000 0.260 361 M C 2.137 178.404 176.300 -0.054 0.000 1.068 361 M CA 1.429 56.710 55.300 -0.032 0.000 1.109 361 M CB -1.462 31.116 32.600 -0.036 0.000 1.342 361 M HN 0.557 nan 8.290 nan 0.000 0.405 362 T N -0.196 114.305 114.554 -0.088 0.000 2.833 362 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 362 T C 1.874 176.486 174.700 -0.147 0.000 1.054 362 T CA 1.406 63.398 62.100 -0.179 0.000 1.135 362 T CB 0.046 68.814 68.868 -0.167 0.000 0.869 362 T HN 0.368 nan 8.240 nan 0.000 0.466 363 K N 0.468 120.833 120.400 -0.058 0.000 2.097 363 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 363 K C 1.185 177.812 176.600 0.045 0.000 1.050 363 K CA 0.890 57.172 56.287 -0.009 0.000 0.938 363 K CB -0.206 32.292 32.500 -0.003 0.000 0.718 363 K HN 0.374 nan 8.250 nan 0.000 0.442 364 E N 0.755 120.971 120.200 0.026 0.000 2.070 364 E HA -0.118 4.231 4.350 -0.000 0.000 0.249 364 E C -1.329 175.344 176.600 0.122 0.000 1.247 364 E CA 0.509 56.910 56.400 0.002 0.000 1.009 364 E CB -0.556 29.109 29.700 -0.059 0.000 1.093 364 E HN 0.032 nan 8.360 nan 0.000 0.443 365 F N 2.675 122.521 119.950 -0.174 0.000 3.271 365 F HA 0.118 4.645 4.527 -0.000 0.000 0.432 365 F C -0.651 175.096 175.800 -0.088 0.000 1.038 365 F CA -0.590 57.332 58.000 -0.130 0.000 1.301 365 F CB 0.309 39.259 39.000 -0.084 0.000 2.756 365 F HN 0.365 nan 8.300 nan 0.000 0.651 366 E N 0.000 120.153 120.200 -0.078 0.000 2.725 366 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 366 E CA 0.000 56.342 56.400 -0.097 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