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_M DATA FIRST_RESID 21 DATA SEQUENCE RGRIIAEYVW IDGTGNLRSK GRTLKKRITS IDQLPEWNFD GSSTNQAPGH DATA SEQUENCE XXDIYLKPVA YYPDPFRRGD NIVVLAACYN NDGTPNKFNH RHEAAKLFAA DATA SEQUENCE HKDEEIWFGL EQEYTLFDMY DDVYGWPKGG YPAPQGPYYC GVGAGKVYAR DATA SEQUENCE DMIEAHYRAC LYAGLEISGI NAEVMPSQWE FQVGPCTGID MGDQLWMARY DATA SEQUENCE FLHRVAEEFG IKISFHPKPL KGDWNGAGCH ANVSTKEMRQ PGGTKYIEQA DATA SEQUENCE IEKLSKRHAE HIKLYGSDND MRXXXXXXXX SMTAFSSGVA NRGSSIRIPR DATA SEQUENCE SVAKEGYGYF EDRRPASNID PYLVTGIMCE TVCGAIDNAD MTKEFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.305 176.300 0.009 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 0.008 0.000 0.687 22 G N 0.259 109.065 108.800 0.011 0.000 2.268 22 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.240 22 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.240 22 G C 0.244 175.149 174.900 0.008 0.000 1.010 22 G CA 0.275 45.380 45.100 0.008 0.000 0.618 22 G HN 0.360 nan 8.290 nan 0.000 0.516 23 R N -0.323 120.183 120.500 0.010 0.000 2.553 23 R HA 0.745 5.084 4.340 -0.002 0.000 0.263 23 R C -0.242 176.069 176.300 0.019 0.000 1.066 23 R CA -0.731 55.374 56.100 0.009 0.000 1.135 23 R CB 0.774 31.077 30.300 0.004 0.000 1.148 23 R HN 0.138 nan 8.270 nan 0.000 0.558 24 I N 1.757 122.338 120.570 0.018 0.000 2.569 24 I HA 0.374 4.543 4.170 -0.002 0.000 0.296 24 I C -0.262 175.880 176.117 0.043 0.000 1.028 24 I CA -0.997 60.324 61.300 0.035 0.000 1.082 24 I CB 1.873 39.890 38.000 0.028 0.000 1.264 24 I HN 0.472 nan 8.210 nan 0.000 0.429 25 I N 4.672 125.285 120.570 0.072 0.000 2.354 25 I HA 0.560 4.728 4.170 -0.002 0.000 0.292 25 I C 0.138 176.335 176.117 0.132 0.000 0.989 25 I CA -0.699 60.657 61.300 0.092 0.000 1.188 25 I CB 1.706 39.769 38.000 0.105 0.000 1.342 25 I HN 0.592 nan 8.210 nan 0.000 0.457 26 A N 5.015 127.926 122.820 0.151 0.000 2.273 26 A HA 0.538 4.856 4.320 -0.002 0.000 0.315 26 A C -0.466 177.322 177.584 0.341 0.000 1.256 26 A CA -0.485 51.687 52.037 0.224 0.000 0.851 26 A CB 0.867 20.006 19.000 0.232 0.000 1.172 26 A HN 0.696 nan 8.150 nan 0.000 0.508 27 E N 1.853 122.242 120.200 0.315 0.000 2.167 27 E HA 0.434 4.783 4.350 -0.002 0.000 0.284 27 E C -1.593 175.228 176.600 0.367 0.000 1.016 27 E CA -0.041 56.565 56.400 0.344 0.000 0.817 27 E CB 0.234 30.086 29.700 0.254 0.000 1.080 27 E HN 0.488 nan 8.360 nan 0.000 0.397 28 Y N 3.086 123.565 120.300 0.299 0.000 2.327 28 Y HA 0.348 4.896 4.550 -0.003 0.000 0.336 28 Y C -0.199 175.816 175.900 0.191 0.000 1.035 28 Y CA -0.655 57.639 58.100 0.323 0.000 1.165 28 Y CB 1.135 39.931 38.460 0.561 0.000 1.181 28 Y HN 0.240 nan 8.280 nan 0.000 0.494 29 V N 4.889 124.877 119.914 0.125 0.000 2.495 29 V HA 0.478 4.597 4.120 -0.002 0.000 0.298 29 V C -0.771 175.357 176.094 0.057 0.000 1.031 29 V CA -0.989 61.218 62.300 -0.156 0.000 0.871 29 V CB 0.901 32.419 31.823 -0.508 0.000 0.988 29 V HN 0.841 nan 8.190 nan 0.000 0.432 30 W N 4.286 125.438 121.300 -0.248 0.000 3.038 30 W HA 0.872 5.530 4.660 -0.003 0.000 0.347 30 W C -1.679 174.615 176.519 -0.375 0.000 1.219 30 W CA -1.234 55.946 57.345 -0.274 0.000 1.142 30 W CB 0.996 30.311 29.460 -0.243 0.000 1.484 30 W HN 0.366 nan 8.180 nan 0.000 0.586 31 I N 3.183 123.627 120.570 -0.210 0.000 2.359 31 I HA 0.227 4.396 4.170 -0.002 0.000 0.294 31 I C -0.036 175.955 176.117 -0.210 0.000 0.987 31 I CA -0.729 60.301 61.300 -0.449 0.000 1.225 31 I CB 0.982 38.564 38.000 -0.697 0.000 1.366 31 I HN 0.511 nan 8.210 nan 0.000 0.466 32 D N 4.206 124.407 120.400 -0.333 0.000 2.564 32 D HA 0.199 4.837 4.640 -0.002 0.000 0.273 32 D C 0.987 176.918 176.300 -0.615 0.000 1.192 32 D CA -0.695 53.126 54.000 -0.297 0.000 1.080 32 D CB 0.800 41.419 40.800 -0.300 0.000 1.160 32 D HN 0.563 nan 8.370 nan 0.000 0.607 33 G N -1.713 106.616 108.800 -0.786 0.000 3.088 33 G HA2 0.169 4.128 3.960 -0.002 0.000 0.212 33 G HA3 0.169 4.128 3.960 -0.002 0.000 0.212 33 G C 0.755 175.146 174.900 -0.848 0.000 1.173 33 G CA 0.906 45.039 45.100 -1.612 0.000 0.779 33 G HN 0.757 nan 8.290 nan 0.000 0.540 34 T N -3.519 110.745 114.554 -0.484 0.000 2.780 34 T HA 0.528 4.877 4.350 -0.002 0.000 0.263 34 T C 1.285 175.866 174.700 -0.198 0.000 0.993 34 T CA 0.234 62.184 62.100 -0.250 0.000 1.010 34 T CB 1.501 70.269 68.868 -0.166 0.000 1.642 34 T HN 0.061 nan 8.240 nan 0.000 0.587 35 G N 0.584 109.334 108.800 -0.083 0.000 3.591 35 G HA2 0.399 4.357 3.960 -0.002 0.000 0.282 35 G HA3 0.399 4.357 3.960 -0.002 0.000 0.282 35 G C -0.339 174.569 174.900 0.014 0.000 1.238 35 G CA -0.589 44.511 45.100 0.001 0.000 0.993 35 G HN 0.663 nan 8.290 nan 0.000 0.542 36 N N -0.692 117.939 118.700 -0.115 0.000 2.453 36 N HA 0.619 5.357 4.740 -0.002 0.000 0.290 36 N C -0.738 174.600 175.510 -0.286 0.000 1.250 36 N CA -0.830 52.118 53.050 -0.169 0.000 0.815 36 N CB 1.723 40.068 38.487 -0.236 0.000 1.381 36 N HN -0.206 nan 8.380 nan 0.000 0.510 37 L N 0.993 122.034 121.223 -0.302 0.000 2.421 37 L HA 0.543 4.881 4.340 -0.002 0.000 0.263 37 L C 0.390 176.924 176.870 -0.559 0.000 1.122 37 L CA -0.153 54.452 54.840 -0.391 0.000 0.804 37 L CB 0.376 42.351 42.059 -0.141 0.000 1.150 37 L HN 0.508 nan 8.230 nan 0.000 0.457 38 R N 0.841 120.779 120.500 -0.937 0.000 2.837 38 R HA 0.739 5.078 4.340 -0.002 0.000 0.271 38 R C -0.872 174.639 176.300 -1.314 0.000 0.993 38 R CA -0.655 54.749 56.100 -1.160 0.000 0.931 38 R CB 2.233 31.573 30.300 -1.601 0.000 1.206 38 R HN 0.784 nan 8.270 nan 0.000 0.474 39 S N -0.003 115.171 115.700 -0.877 0.000 2.547 39 S HA 0.615 5.083 4.470 -0.002 0.000 0.270 39 S C -1.235 173.289 174.600 -0.127 0.000 1.150 39 S CA -1.020 56.896 58.200 -0.473 0.000 0.850 39 S CB 2.512 65.592 63.200 -0.200 0.000 1.118 39 S HN 0.630 nan 8.310 nan 0.000 0.461 40 K N 0.548 121.030 120.400 0.137 0.000 2.509 40 K HA 0.835 5.154 4.320 -0.002 0.000 0.266 40 K C -0.284 176.549 176.600 0.387 0.000 0.987 40 K CA -1.185 55.215 56.287 0.189 0.000 0.868 40 K CB 1.676 34.227 32.500 0.086 0.000 1.421 40 K HN 0.849 nan 8.250 nan 0.000 0.444 41 G N 0.805 109.827 108.800 0.371 0.000 2.448 41 G HA2 0.656 4.615 3.960 -0.002 0.000 0.324 41 G HA3 0.656 4.615 3.960 -0.002 0.000 0.324 41 G C -1.191 173.893 174.900 0.307 0.000 1.203 41 G CA -1.061 44.256 45.100 0.361 0.000 0.954 41 G HN 0.721 nan 8.290 nan 0.000 0.480 42 R N -0.165 120.400 120.500 0.109 0.000 2.673 42 R HA 0.631 4.970 4.340 -0.002 0.000 0.281 42 R C -0.941 175.317 176.300 -0.071 0.000 0.991 42 R CA -0.729 55.297 56.100 -0.123 0.000 0.896 42 R CB 1.290 31.187 30.300 -0.672 0.000 1.201 42 R HN 0.352 nan 8.270 nan 0.000 0.457 43 T N 3.524 118.038 114.554 -0.067 0.000 2.907 43 T HA 0.318 4.666 4.350 -0.002 0.000 0.298 43 T C 0.135 174.790 174.700 -0.075 0.000 1.017 43 T CA -0.263 61.813 62.100 -0.041 0.000 1.118 43 T CB 0.479 69.332 68.868 -0.025 0.000 0.948 43 T HN 0.290 nan 8.240 nan 0.000 0.531 44 L N 2.777 123.974 121.223 -0.044 0.000 2.354 44 L HA 0.460 4.799 4.340 -0.002 0.000 0.269 44 L C 1.257 178.106 176.870 -0.035 0.000 1.005 44 L CA -1.186 53.622 54.840 -0.053 0.000 0.819 44 L CB 1.744 43.777 42.059 -0.043 0.000 1.311 44 L HN 0.471 nan 8.230 nan 0.000 0.423 45 K N 1.144 121.521 120.400 -0.039 0.000 2.148 45 K HA -0.047 4.272 4.320 -0.002 0.000 0.204 45 K C 0.367 176.956 176.600 -0.018 0.000 1.050 45 K CA 1.157 57.428 56.287 -0.027 0.000 0.942 45 K CB 0.064 32.546 32.500 -0.030 0.000 0.724 45 K HN 0.515 nan 8.250 nan 0.000 0.446 46 K N 0.494 120.882 120.400 -0.020 0.000 2.508 46 K HA 0.192 4.511 4.320 -0.002 0.000 0.260 46 K C -0.762 175.831 176.600 -0.013 0.000 0.949 46 K CA -0.780 55.498 56.287 -0.014 0.000 0.834 46 K CB 2.204 34.694 32.500 -0.017 0.000 1.365 46 K HN -0.202 nan 8.250 nan 0.000 0.437 47 R N 2.988 123.487 120.500 -0.001 0.000 2.619 47 R HA -0.006 4.333 4.340 -0.002 0.000 0.268 47 R C -0.271 176.022 176.300 -0.013 0.000 0.990 47 R CA 0.047 56.151 56.100 0.006 0.000 1.092 47 R CB 0.244 30.555 30.300 0.018 0.000 0.935 47 R HN 0.461 nan 8.270 nan 0.000 0.415 48 I N 4.182 124.739 120.570 -0.022 0.000 2.385 48 I HA 0.084 4.253 4.170 -0.002 0.000 0.294 48 I C 1.306 177.414 176.117 -0.015 0.000 0.988 48 I CA 0.050 61.297 61.300 -0.088 0.000 1.265 48 I CB 1.577 39.420 38.000 -0.262 0.000 1.388 48 I HN 0.823 nan 8.210 nan 0.000 0.480 49 T N -0.131 114.412 114.554 -0.019 0.000 3.058 49 T HA 0.207 4.556 4.350 -0.002 0.000 0.278 49 T C 0.361 175.117 174.700 0.095 0.000 0.974 49 T CA -0.199 61.939 62.100 0.063 0.000 0.893 49 T CB 0.144 69.033 68.868 0.034 0.000 1.138 49 T HN 0.611 nan 8.240 nan 0.000 0.529 50 S N 0.271 115.980 115.700 0.016 0.000 2.543 50 S HA 0.451 4.920 4.470 -0.002 0.000 0.274 50 S C 0.666 175.225 174.600 -0.068 0.000 1.149 50 S CA -0.957 57.282 58.200 0.065 0.000 0.866 50 S CB 0.526 63.751 63.200 0.043 0.000 1.111 50 S HN 0.156 nan 8.310 nan 0.000 0.457 51 I N 0.915 121.516 120.570 0.053 0.000 2.300 51 I HA -0.207 3.962 4.170 -0.002 0.000 0.252 51 I C 1.606 177.682 176.117 -0.069 0.000 1.119 51 I CA 1.451 62.732 61.300 -0.032 0.000 1.384 51 I CB -0.719 37.335 38.000 0.089 0.000 1.062 51 I HN 0.636 nan 8.210 nan 0.000 0.426 52 D N 1.119 121.498 120.400 -0.034 0.000 2.221 52 D HA -0.185 4.454 4.640 -0.002 0.000 0.204 52 D C 2.184 178.455 176.300 -0.049 0.000 0.982 52 D CA 1.210 55.193 54.000 -0.029 0.000 0.857 52 D CB -0.211 40.580 40.800 -0.015 0.000 0.934 52 D HN 0.586 nan 8.370 nan 0.000 0.475 53 Q N -0.221 119.529 119.800 -0.083 0.000 2.378 53 Q HA 0.082 4.421 4.340 -0.002 0.000 0.205 53 Q C 0.505 176.453 176.000 -0.088 0.000 0.954 53 Q CA 0.181 55.932 55.803 -0.086 0.000 0.901 53 Q CB 0.327 29.002 28.738 -0.105 0.000 0.981 53 Q HN 0.263 nan 8.270 nan 0.000 0.483 54 L N 3.537 124.698 121.223 -0.103 0.000 2.319 54 L HA 0.247 4.586 4.340 -0.002 0.000 0.280 54 L C -1.967 174.921 176.870 0.030 0.000 1.099 54 L CA -1.934 52.873 54.840 -0.054 0.000 0.828 54 L CB 0.297 42.284 42.059 -0.119 0.000 1.150 54 L HN -0.040 nan 8.230 nan 0.000 0.442 55 P HA 0.116 nan 4.420 nan 0.000 0.275 55 P C -0.373 177.017 177.300 0.151 0.000 1.228 55 P CA -0.450 62.678 63.100 0.047 0.000 0.786 55 P CB 0.904 32.570 31.700 -0.056 0.000 0.927 56 E N 0.355 120.633 120.200 0.130 0.000 2.428 56 E HA 0.097 4.445 4.350 -0.002 0.000 0.257 56 E C -0.758 176.003 176.600 0.267 0.000 1.197 56 E CA 0.438 56.966 56.400 0.213 0.000 0.974 56 E CB 0.337 30.136 29.700 0.165 0.000 0.976 56 E HN 0.423 nan 8.360 nan 0.000 0.463 57 W N 0.807 122.136 121.300 0.049 0.000 2.874 57 W HA 0.273 4.931 4.660 -0.002 0.000 0.403 57 W C -1.463 174.977 176.519 -0.132 0.000 1.144 57 W CA -0.445 56.836 57.345 -0.107 0.000 1.175 57 W CB 0.531 29.781 29.460 -0.350 0.000 1.483 57 W HN 0.694 nan 8.180 nan 0.000 0.591 58 N N 0.690 119.181 118.700 -0.348 0.000 3.116 58 N HA 0.616 5.354 4.740 -0.002 0.000 0.244 58 N C -1.530 173.589 175.510 -0.653 0.000 1.485 58 N CA -0.393 52.307 53.050 -0.583 0.000 0.884 58 N CB 2.642 40.664 38.487 -0.774 0.000 1.415 58 N HN 0.475 nan 8.380 nan 0.000 0.524 59 F N -2.194 117.326 119.950 -0.716 0.000 2.817 59 F HA 0.450 4.976 4.527 -0.002 0.000 0.317 59 F C -1.475 174.101 175.800 -0.374 0.000 1.168 59 F CA -1.080 56.580 58.000 -0.565 0.000 0.911 59 F CB 0.768 39.378 39.000 -0.651 0.000 1.337 59 F HN 0.289 nan 8.300 nan 0.000 0.464 60 D N 1.041 121.415 120.400 -0.043 0.000 2.422 60 D HA 0.254 4.892 4.640 -0.002 0.000 0.227 60 D C 1.296 177.593 176.300 -0.006 0.000 1.190 60 D CA 0.337 54.276 54.000 -0.101 0.000 0.905 60 D CB 1.094 41.885 40.800 -0.016 0.000 1.034 60 D HN 0.876 nan 8.370 nan 0.000 0.507 61 G N 2.356 110.976 108.800 -0.300 0.000 2.501 61 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.220 61 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.220 61 G C 1.449 176.365 174.900 0.026 0.000 1.114 61 G CA 1.041 46.075 45.100 -0.110 0.000 0.757 61 G HN 0.539 nan 8.290 nan 0.000 0.559 62 S N -0.022 115.667 115.700 -0.019 0.000 2.461 62 S HA 0.030 4.499 4.470 -0.002 0.000 0.228 62 S C 2.136 176.748 174.600 0.021 0.000 1.005 62 S CA 1.271 59.467 58.200 -0.008 0.000 0.942 62 S CB -0.081 63.101 63.200 -0.030 0.000 0.776 62 S HN 0.151 nan 8.310 nan 0.000 0.514 63 S N 1.381 117.111 115.700 0.050 0.000 2.593 63 S HA 0.094 4.562 4.470 -0.002 0.000 0.217 63 S C 1.412 176.038 174.600 0.045 0.000 0.966 63 S CA 0.762 58.988 58.200 0.043 0.000 0.914 63 S CB 0.122 63.351 63.200 0.049 0.000 0.776 63 S HN 0.908 nan 8.310 nan 0.000 0.523 64 T N -1.445 113.159 114.554 0.084 0.000 3.170 64 T HA 0.269 4.618 4.350 -0.002 0.000 0.288 64 T C 0.258 174.945 174.700 -0.023 0.000 0.992 64 T CA -0.348 61.778 62.100 0.043 0.000 0.909 64 T CB -0.228 68.730 68.868 0.150 0.000 1.133 64 T HN 0.124 nan 8.240 nan 0.000 0.530 65 N N 1.650 120.348 118.700 -0.003 0.000 2.756 65 N HA -0.171 4.568 4.740 -0.002 0.000 0.248 65 N C 0.267 175.793 175.510 0.027 0.000 1.062 65 N CA 1.018 54.057 53.050 -0.019 0.000 0.696 65 N CB -1.379 37.052 38.487 -0.092 0.000 0.946 65 N HN 0.837 nan 8.380 nan 0.000 0.548 66 Q N -1.854 118.011 119.800 0.108 0.000 2.143 66 Q HA 0.469 4.808 4.340 -0.002 0.000 0.242 66 Q C 0.125 176.190 176.000 0.108 0.000 0.790 66 Q CA 0.562 56.499 55.803 0.222 0.000 0.954 66 Q CB 1.135 30.013 28.738 0.233 0.000 1.155 66 Q HN 0.435 nan 8.270 nan 0.000 0.474 67 A N 0.887 123.720 122.820 0.022 0.000 2.569 67 A HA 0.620 4.938 4.320 -0.002 0.000 0.290 67 A C -2.449 175.078 177.584 -0.095 0.000 1.136 67 A CA -1.117 50.880 52.037 -0.066 0.000 0.710 67 A CB 0.922 19.843 19.000 -0.131 0.000 1.303 67 A HN -0.135 nan 8.150 nan 0.000 0.413 68 P HA 0.252 nan 4.420 nan 0.000 0.245 68 P C 0.685 177.861 177.300 -0.207 0.000 1.199 68 P CA 1.179 64.132 63.100 -0.245 0.000 0.807 68 P CB 0.737 32.148 31.700 -0.481 0.000 1.002 69 G N -0.011 108.662 108.800 -0.212 0.000 2.151 69 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.156 69 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.156 69 G C -0.166 174.785 174.900 0.084 0.000 1.017 69 G CA -0.100 44.982 45.100 -0.031 0.000 0.686 69 G HN 0.680 nan 8.290 nan 0.000 0.503 74 I N 2.055 122.140 120.570 -0.809 0.000 2.707 74 I HA 0.479 4.648 4.170 -0.002 0.000 0.309 74 I C -0.390 175.201 176.117 -0.876 0.000 1.001 74 I CA -0.632 60.210 61.300 -0.763 0.000 1.129 74 I CB 1.100 38.599 38.000 -0.835 0.000 1.308 74 I HN 0.160 nan 8.210 nan 0.000 0.466 75 Y N 4.217 124.321 120.300 -0.326 0.000 2.387 75 Y HA 0.613 5.162 4.550 -0.002 0.000 0.330 75 Y C -0.464 175.421 175.900 -0.026 0.000 1.133 75 Y CA -0.654 57.355 58.100 -0.153 0.000 1.152 75 Y CB 1.157 39.582 38.460 -0.058 0.000 1.215 75 Y HN 0.206 nan 8.280 nan 0.000 0.466 76 L N 3.602 124.921 121.223 0.161 0.000 2.294 76 L HA 0.462 4.801 4.340 -0.002 0.000 0.283 76 L C -0.586 176.461 176.870 0.294 0.000 1.015 76 L CA -0.594 54.372 54.840 0.209 0.000 0.831 76 L CB 1.053 43.226 42.059 0.190 0.000 1.217 76 L HN 0.470 nan 8.230 nan 0.000 0.420 77 K N 4.871 125.438 120.400 0.278 0.000 2.281 77 K HA 0.371 4.690 4.320 -0.002 0.000 0.272 77 K C -2.420 174.291 176.600 0.185 0.000 1.048 77 K CA -1.756 54.651 56.287 0.199 0.000 0.898 77 K CB 1.230 33.782 32.500 0.086 0.000 1.128 77 K HN 0.157 nan 8.250 nan 0.000 0.460 78 P HA -0.088 nan 4.420 nan 0.000 0.264 78 P C -0.068 177.280 177.300 0.079 0.000 1.183 78 P CA 0.079 63.217 63.100 0.062 0.000 0.763 78 P CB 0.946 32.652 31.700 0.009 0.000 0.807 79 V N 1.993 121.959 119.914 0.087 0.000 3.251 79 V HA 0.444 4.563 4.120 -0.002 0.000 0.239 79 V C 0.446 176.599 176.094 0.098 0.000 1.332 79 V CA 1.165 63.533 62.300 0.113 0.000 1.224 79 V CB 0.495 32.408 31.823 0.151 0.000 1.004 79 V HN 0.668 nan 8.190 nan 0.000 0.464 80 A N -0.080 122.792 122.820 0.087 0.000 2.606 80 A HA 0.828 5.146 4.320 -0.002 0.000 0.293 80 A C -1.782 175.787 177.584 -0.025 0.000 1.082 80 A CA -0.409 51.621 52.037 -0.013 0.000 0.685 80 A CB 1.718 20.721 19.000 0.005 0.000 1.284 80 A HN 0.599 nan 8.150 nan 0.000 0.408 81 Y N -1.397 118.614 120.300 -0.481 0.000 2.571 81 Y HA 0.857 5.406 4.550 -0.003 0.000 0.341 81 Y C -1.669 173.854 175.900 -0.629 0.000 1.076 81 Y CA -1.570 56.314 58.100 -0.360 0.000 1.029 81 Y CB 0.841 39.203 38.460 -0.162 0.000 1.308 81 Y HN 0.707 nan 8.280 nan 0.000 0.461 82 Y N 0.261 120.587 120.300 0.042 0.000 2.655 82 Y HA 0.670 5.218 4.550 -0.003 0.000 0.336 82 Y C -2.749 173.243 175.900 0.153 0.000 1.154 82 Y CA -3.035 55.068 58.100 0.005 0.000 1.055 82 Y CB 1.868 40.395 38.460 0.113 0.000 1.295 82 Y HN 0.382 nan 8.280 nan 0.000 0.465 83 P HA -0.016 nan 4.420 nan 0.000 0.271 83 P C -0.711 176.844 177.300 0.425 0.000 1.216 83 P CA 0.064 63.328 63.100 0.272 0.000 0.771 83 P CB 0.568 32.268 31.700 -0.000 0.000 0.864 84 D N 4.731 125.364 120.400 0.389 0.000 2.344 84 D HA 0.064 4.703 4.640 -0.002 0.000 0.253 84 D C -1.505 174.819 176.300 0.039 0.000 1.255 84 D CA -1.937 52.248 54.000 0.310 0.000 0.894 84 D CB 0.682 41.664 40.800 0.303 0.000 1.067 84 D HN 0.143 nan 8.370 nan 0.000 0.492 85 P HA -0.053 nan 4.420 nan 0.000 0.225 85 P C 0.765 177.510 177.300 -0.925 0.000 1.148 85 P CA 0.839 63.339 63.100 -1.000 0.000 0.779 85 P CB 0.077 30.953 31.700 -1.373 0.000 0.780 86 F N -0.625 119.182 119.950 -0.238 0.000 2.222 86 F HA 0.184 4.710 4.527 -0.001 0.000 0.285 86 F C 2.476 178.219 175.800 -0.095 0.000 1.068 86 F CA 0.603 58.511 58.000 -0.153 0.000 1.265 86 F CB -0.832 38.129 39.000 -0.066 0.000 1.087 86 F HN -0.342 nan 8.300 nan 0.000 0.511 87 R N 0.486 121.087 120.500 0.168 0.000 2.189 87 R HA 0.058 4.397 4.340 -0.002 0.000 0.218 87 R C 0.572 176.902 176.300 0.051 0.000 1.074 87 R CA 0.251 56.418 56.100 0.112 0.000 0.991 87 R CB -0.194 30.196 30.300 0.150 0.000 0.883 87 R HN 0.263 nan 8.270 nan 0.000 0.457 88 R N -1.618 118.883 120.500 0.003 0.000 3.596 88 R HA -0.286 4.053 4.340 -0.002 0.000 0.573 88 R C 0.845 177.221 176.300 0.128 0.000 0.241 88 R CA 0.970 57.085 56.100 0.025 0.000 1.773 88 R CB -1.505 28.738 30.300 -0.095 0.000 0.930 88 R HN 0.494 nan 8.270 nan 0.000 0.597 89 G N -0.115 108.774 108.800 0.147 0.000 2.564 89 G HA2 -0.320 3.638 3.960 -0.002 0.000 0.273 89 G HA3 -0.320 3.638 3.960 -0.002 0.000 0.273 89 G C -0.120 174.859 174.900 0.131 0.000 1.242 89 G CA 0.650 45.820 45.100 0.117 0.000 0.951 89 G HN 0.708 nan 8.290 nan 0.000 0.564 90 D N 1.882 122.340 120.400 0.098 0.000 2.325 90 D HA 0.118 4.756 4.640 -0.002 0.000 0.225 90 D C 0.921 177.289 176.300 0.114 0.000 1.096 90 D CA -0.028 54.028 54.000 0.094 0.000 0.844 90 D CB -0.273 40.566 40.800 0.065 0.000 0.925 90 D HN 0.299 nan 8.370 nan 0.000 0.513 91 N N 1.212 119.992 118.700 0.133 0.000 2.503 91 N HA 0.206 4.944 4.740 -0.002 0.000 0.267 91 N C 0.288 175.920 175.510 0.203 0.000 1.214 91 N CA 0.017 53.157 53.050 0.151 0.000 0.959 91 N CB 1.873 40.448 38.487 0.146 0.000 1.142 91 N HN 0.195 nan 8.380 nan 0.000 0.455 92 I N -1.550 119.149 120.570 0.216 0.000 2.894 92 I HA 0.437 4.606 4.170 -0.002 0.000 0.302 92 I C -1.463 174.825 176.117 0.285 0.000 1.188 92 I CA -0.790 60.671 61.300 0.269 0.000 1.014 92 I CB 2.122 40.280 38.000 0.263 0.000 1.242 92 I HN 0.026 nan 8.210 nan 0.000 0.430 93 V N 6.005 126.127 119.914 0.346 0.000 2.417 93 V HA 0.439 4.557 4.120 -0.002 0.000 0.291 93 V C -0.165 176.077 176.094 0.245 0.000 1.024 93 V CA -0.566 61.917 62.300 0.305 0.000 0.861 93 V CB 1.602 33.676 31.823 0.418 0.000 0.985 93 V HN 0.522 nan 8.190 nan 0.000 0.436 94 V N 6.039 125.990 119.914 0.061 0.000 2.350 94 V HA 0.345 4.464 4.120 -0.002 0.000 0.285 94 V C -0.241 175.813 176.094 -0.068 0.000 1.014 94 V CA -0.605 61.648 62.300 -0.079 0.000 0.831 94 V CB 1.555 33.052 31.823 -0.544 0.000 1.000 94 V HN 0.677 nan 8.190 nan 0.000 0.433 95 L N 5.821 127.084 121.223 0.067 0.000 2.369 95 L HA 0.672 5.011 4.340 -0.002 0.000 0.279 95 L C 0.421 177.342 176.870 0.085 0.000 1.108 95 L CA 0.368 55.262 54.840 0.090 0.000 0.852 95 L CB 0.375 42.551 42.059 0.195 0.000 1.169 95 L HN 0.749 nan 8.230 nan 0.000 0.452 96 A N 4.790 127.684 122.820 0.124 0.000 2.337 96 A HA 0.908 5.226 4.320 -0.002 0.000 0.329 96 A C -0.431 177.266 177.584 0.188 0.000 1.146 96 A CA -0.204 51.938 52.037 0.175 0.000 0.800 96 A CB 1.137 20.298 19.000 0.269 0.000 1.220 96 A HN 1.008 nan 8.150 nan 0.000 0.472 97 A N 0.514 123.451 122.820 0.196 0.000 2.303 97 A HA 0.562 4.880 4.320 -0.002 0.000 0.317 97 A C -0.229 177.451 177.584 0.161 0.000 1.149 97 A CA -0.337 51.790 52.037 0.150 0.000 0.822 97 A CB 0.283 19.400 19.000 0.194 0.000 1.131 97 A HN 0.963 nan 8.150 nan 0.000 0.493 98 C N 1.681 120.974 119.300 -0.012 0.000 2.285 98 C HA 0.569 5.028 4.460 -0.002 0.000 0.335 98 C C -0.664 174.203 174.990 -0.204 0.000 1.267 98 C CA -0.211 58.807 59.018 0.000 0.000 1.762 98 C CB -1.840 25.937 27.740 0.061 0.000 2.365 98 C HN 0.679 nan 8.230 nan 0.000 0.527 99 Y N 2.770 123.080 120.300 0.017 0.000 2.376 99 Y HA 0.350 4.898 4.550 -0.003 0.000 0.340 99 Y C 0.755 176.659 175.900 0.007 0.000 0.965 99 Y CA -0.637 57.457 58.100 -0.010 0.000 1.078 99 Y CB 0.973 39.410 38.460 -0.038 0.000 1.193 99 Y HN 0.626 nan 8.280 nan 0.000 0.452 100 N N 2.294 121.045 118.700 0.085 0.000 2.326 100 N HA -0.060 4.678 4.740 -0.002 0.000 0.239 100 N C 0.798 176.350 175.510 0.069 0.000 1.301 100 N CA 0.046 53.130 53.050 0.057 0.000 0.909 100 N CB 0.476 38.967 38.487 0.006 0.000 1.156 100 N HN 0.745 nan 8.380 nan 0.000 0.462 101 N N 0.604 119.341 118.700 0.061 0.000 2.520 101 N HA -0.137 4.602 4.740 -0.002 0.000 0.185 101 N C -0.077 175.386 175.510 -0.078 0.000 1.068 101 N CA 0.714 53.742 53.050 -0.036 0.000 0.911 101 N CB -0.157 38.357 38.487 0.044 0.000 0.961 101 N HN 0.418 nan 8.380 nan 0.000 0.446 102 D N 0.691 121.070 120.400 -0.035 0.000 2.178 102 D HA -0.022 4.616 4.640 -0.002 0.000 0.202 102 D C 1.658 177.927 176.300 -0.053 0.000 0.974 102 D CA 1.768 55.746 54.000 -0.036 0.000 0.841 102 D CB -0.391 40.400 40.800 -0.015 0.000 0.953 102 D HN 0.532 nan 8.370 nan 0.000 0.478 103 G N -0.077 108.697 108.800 -0.043 0.000 2.218 103 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.216 103 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.216 103 G C 0.548 175.487 174.900 0.064 0.000 0.994 103 G CA 0.374 45.447 45.100 -0.045 0.000 0.637 103 G HN 0.494 nan 8.290 nan 0.000 0.505 104 T N 0.683 115.272 114.554 0.057 0.000 2.918 104 T HA 0.544 4.892 4.350 -0.002 0.000 0.302 104 T C -2.595 172.136 174.700 0.052 0.000 1.045 104 T CA -1.297 60.835 62.100 0.054 0.000 1.114 104 T CB 1.848 70.721 68.868 0.008 0.000 0.965 104 T HN 0.100 nan 8.240 nan 0.000 0.540 105 P HA 0.198 nan 4.420 nan 0.000 0.271 105 P C 0.160 177.332 177.300 -0.213 0.000 1.233 105 P CA -0.371 62.481 63.100 -0.414 0.000 0.764 105 P CB 0.207 31.687 31.700 -0.367 0.000 0.825 106 N N 3.065 121.637 118.700 -0.212 0.000 2.226 106 N HA -0.144 4.595 4.740 -0.002 0.000 0.232 106 N C 1.256 176.702 175.510 -0.106 0.000 1.255 106 N CA 0.606 53.599 53.050 -0.095 0.000 0.855 106 N CB 0.464 38.939 38.487 -0.019 0.000 1.095 106 N HN 0.213 nan 8.380 nan 0.000 0.444 107 K N 0.827 121.137 120.400 -0.151 0.000 2.097 107 K HA -0.233 4.085 4.320 -0.002 0.000 0.214 107 K C 0.755 177.078 176.600 -0.461 0.000 1.052 107 K CA 1.804 57.856 56.287 -0.390 0.000 0.932 107 K CB -0.330 31.703 32.500 -0.778 0.000 0.716 107 K HN 0.555 nan 8.250 nan 0.000 0.455 108 F N 0.109 119.991 119.950 -0.113 0.000 2.641 108 F HA 0.136 4.661 4.527 -0.002 0.000 0.302 108 F C 0.538 176.036 175.800 -0.504 0.000 1.098 108 F CA -0.667 57.136 58.000 -0.328 0.000 1.318 108 F CB 0.034 38.907 39.000 -0.212 0.000 1.035 108 F HN -0.095 nan 8.300 nan 0.000 0.551 109 N N 0.859 119.439 118.700 -0.200 0.000 2.437 109 N HA 0.030 4.768 4.740 -0.002 0.000 0.243 109 N C 0.186 175.676 175.510 -0.034 0.000 1.041 109 N CA 0.189 53.114 53.050 -0.208 0.000 0.940 109 N CB 0.139 38.452 38.487 -0.291 0.000 1.133 109 N HN 0.153 nan 8.380 nan 0.000 0.506 110 H N 2.151 121.224 119.070 0.004 0.000 2.672 110 H HA 0.169 4.724 4.556 -0.002 0.000 0.277 110 H C 1.447 176.732 175.328 -0.071 0.000 1.074 110 H CA -0.121 55.954 56.048 0.045 0.000 1.173 110 H CB 0.466 30.338 29.762 0.182 0.000 1.558 110 H HN 0.563 nan 8.280 nan 0.000 0.539 111 R N 0.224 120.556 120.500 -0.280 0.000 2.073 111 R HA -0.137 4.201 4.340 -0.002 0.000 0.229 111 R C 1.861 178.084 176.300 -0.128 0.000 1.120 111 R CA 1.231 56.937 56.100 -0.656 0.000 0.967 111 R CB 0.009 29.777 30.300 -0.887 0.000 0.862 111 R HN 0.256 nan 8.270 nan 0.000 0.436 112 H N 0.389 119.403 119.070 -0.094 0.000 2.293 112 H HA -0.111 4.443 4.556 -0.002 0.000 0.300 112 H C 1.876 177.232 175.328 0.046 0.000 1.082 112 H CA 2.199 58.263 56.048 0.027 0.000 1.308 112 H CB -0.066 29.729 29.762 0.054 0.000 1.375 112 H HN 0.241 nan 8.280 nan 0.000 0.495 113 E N 0.258 120.487 120.200 0.047 0.000 2.049 113 E HA -0.193 4.156 4.350 -0.002 0.000 0.198 113 E C 2.321 178.884 176.600 -0.061 0.000 1.007 113 E CA 1.656 58.048 56.400 -0.014 0.000 0.809 113 E CB -0.681 29.045 29.700 0.044 0.000 0.749 113 E HN 0.552 nan 8.360 nan 0.000 0.450 114 A N 0.727 123.542 122.820 -0.008 0.000 1.908 114 A HA -0.137 4.181 4.320 -0.002 0.000 0.218 114 A C 2.458 179.997 177.584 -0.076 0.000 1.181 114 A CA 2.370 54.364 52.037 -0.071 0.000 0.627 114 A CB -1.178 17.917 19.000 0.159 0.000 0.818 114 A HN 0.408 nan 8.150 nan 0.000 0.445 115 A N -0.016 122.866 122.820 0.103 0.000 1.892 115 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 115 A C 2.081 179.707 177.584 0.069 0.000 1.188 115 A CA 2.147 54.298 52.037 0.189 0.000 0.631 115 A CB -0.580 18.471 19.000 0.084 0.000 0.822 115 A HN 0.594 nan 8.150 nan 0.000 0.447 116 K N -0.685 119.664 120.400 -0.085 0.000 2.034 116 K HA -0.186 4.133 4.320 -0.002 0.000 0.214 116 K C 1.913 178.498 176.600 -0.025 0.000 1.051 116 K CA 1.799 58.040 56.287 -0.078 0.000 0.931 116 K CB -0.509 31.922 32.500 -0.115 0.000 0.715 116 K HN 0.461 nan 8.250 nan 0.000 0.446 117 L N -0.220 120.954 121.223 -0.081 0.000 2.017 117 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 117 L C 2.323 179.236 176.870 0.071 0.000 1.073 117 L CA 1.254 56.069 54.840 -0.042 0.000 0.745 117 L CB -0.356 41.588 42.059 -0.193 0.000 0.894 117 L HN 0.088 nan 8.230 nan 0.000 0.432 118 F N -0.344 119.722 119.950 0.192 0.000 2.171 118 F HA -0.188 4.338 4.527 -0.002 0.000 0.300 118 F C 2.519 178.411 175.800 0.153 0.000 1.090 118 F CA 0.967 59.091 58.000 0.206 0.000 1.293 118 F CB -1.207 37.916 39.000 0.205 0.000 1.013 118 F HN 0.028 nan 8.300 nan 0.000 0.486 119 A N 0.075 123.053 122.820 0.263 0.000 1.898 119 A HA -0.014 4.304 4.320 -0.002 0.000 0.216 119 A C 2.474 180.107 177.584 0.082 0.000 1.181 119 A CA 1.709 53.837 52.037 0.151 0.000 0.620 119 A CB -1.301 17.757 19.000 0.096 0.000 0.819 119 A HN 0.288 nan 8.150 nan 0.000 0.442 120 A N -0.819 122.015 122.820 0.023 0.000 1.865 120 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 120 A C 1.729 179.200 177.584 -0.187 0.000 1.191 120 A CA 1.485 53.443 52.037 -0.131 0.000 0.623 120 A CB -0.865 17.982 19.000 -0.254 0.000 0.826 120 A HN 0.669 nan 8.150 nan 0.000 0.444 121 H N -0.592 118.535 119.070 0.095 0.000 2.610 121 H HA 0.179 4.734 4.556 -0.002 0.000 0.302 121 H C 1.076 176.474 175.328 0.117 0.000 1.063 121 H CA 0.178 56.285 56.048 0.099 0.000 1.159 121 H CB 0.061 29.890 29.762 0.111 0.000 1.427 121 H HN 0.562 nan 8.280 nan 0.000 0.553 122 K N 0.550 121.054 120.400 0.174 0.000 2.107 122 K HA -0.196 4.123 4.320 -0.002 0.000 0.211 122 K C 1.268 177.938 176.600 0.116 0.000 1.049 122 K CA 1.832 58.208 56.287 0.147 0.000 0.927 122 K CB 0.188 32.748 32.500 0.101 0.000 0.714 122 K HN 0.250 nan 8.250 nan 0.000 0.452 123 D N 0.390 120.844 120.400 0.091 0.000 2.144 123 D HA -0.140 4.498 4.640 -0.002 0.000 0.199 123 D C 1.664 177.988 176.300 0.039 0.000 0.984 123 D CA 1.138 55.171 54.000 0.054 0.000 0.834 123 D CB -0.062 40.761 40.800 0.039 0.000 0.955 123 D HN 0.255 nan 8.370 nan 0.000 0.465 124 E N 0.425 120.668 120.200 0.072 0.000 2.208 124 E HA -0.053 4.295 4.350 -0.002 0.000 0.193 124 E C -0.273 176.305 176.600 -0.036 0.000 0.988 124 E CA 0.227 56.637 56.400 0.016 0.000 0.828 124 E CB 0.050 29.781 29.700 0.052 0.000 0.763 124 E HN 0.249 nan 8.360 nan 0.000 0.478 125 E N 0.331 120.546 120.200 0.027 0.000 2.302 125 E HA -0.219 4.129 4.350 -0.002 0.000 0.186 125 E C -0.737 175.818 176.600 -0.075 0.000 1.444 125 E CA 0.128 56.536 56.400 0.014 0.000 0.671 125 E CB -1.799 27.860 29.700 -0.070 0.000 1.122 125 E HN 0.381 nan 8.360 nan 0.000 0.366 126 I N -0.487 120.093 120.570 0.018 0.000 2.648 126 I HA 0.141 4.310 4.170 -0.002 0.000 0.284 126 I C 0.639 176.720 176.117 -0.060 0.000 1.153 126 I CA 0.197 61.418 61.300 -0.132 0.000 1.426 126 I CB 0.199 38.106 38.000 -0.155 0.000 1.381 126 I HN 0.063 nan 8.210 nan 0.000 0.571 127 W N 5.721 126.718 121.300 -0.504 0.000 2.666 127 W HA 0.603 5.262 4.660 -0.001 0.000 0.334 127 W C -0.761 175.358 176.519 -0.666 0.000 1.051 127 W CA -1.040 56.044 57.345 -0.435 0.000 1.224 127 W CB 1.069 30.406 29.460 -0.205 0.000 1.405 127 W HN 0.187 nan 8.180 nan 0.000 0.513 128 F N 0.819 120.841 119.950 0.120 0.000 2.577 128 F HA 0.779 5.304 4.527 -0.003 0.000 0.318 128 F C 0.687 176.454 175.800 -0.056 0.000 1.065 128 F CA -1.502 56.508 58.000 0.015 0.000 0.929 128 F CB 2.165 41.169 39.000 0.006 0.000 1.237 128 F HN 0.319 nan 8.300 nan 0.000 0.468 129 G N 2.646 111.514 108.800 0.114 0.000 2.753 129 G HA2 0.598 4.557 3.960 -0.002 0.000 0.282 129 G HA3 0.598 4.557 3.960 -0.002 0.000 0.282 129 G C -1.582 173.311 174.900 -0.012 0.000 1.512 129 G CA -0.566 44.531 45.100 -0.005 0.000 1.076 129 G HN 0.518 nan 8.290 nan 0.000 0.545 130 L N 1.395 122.593 121.223 -0.042 0.000 2.325 130 L HA 0.496 4.835 4.340 -0.002 0.000 0.279 130 L C 0.025 176.817 176.870 -0.130 0.000 1.054 130 L CA -0.718 54.068 54.840 -0.090 0.000 0.804 130 L CB 1.897 43.866 42.059 -0.151 0.000 1.200 130 L HN 0.495 nan 8.230 nan 0.000 0.436 131 E N 2.469 122.592 120.200 -0.129 0.000 2.121 131 E HA 0.180 4.528 4.350 -0.002 0.000 0.255 131 E C -0.857 175.584 176.600 -0.265 0.000 0.906 131 E CA -0.527 55.763 56.400 -0.184 0.000 0.745 131 E CB 1.459 31.079 29.700 -0.133 0.000 1.155 131 E HN 0.312 nan 8.360 nan 0.000 0.424 132 Q N 3.121 122.648 119.800 -0.455 0.000 2.337 132 Q HA 0.084 4.423 4.340 -0.002 0.000 0.255 132 Q C -0.835 175.031 176.000 -0.223 0.000 0.997 132 Q CA 0.197 55.725 55.803 -0.458 0.000 0.925 132 Q CB 0.512 28.687 28.738 -0.937 0.000 1.212 132 Q HN 0.334 nan 8.270 nan 0.000 0.436 133 E N 3.504 123.669 120.200 -0.059 0.000 2.242 133 E HA 0.435 4.784 4.350 -0.002 0.000 0.275 133 E C -1.055 175.615 176.600 0.116 0.000 1.002 133 E CA -0.699 55.694 56.400 -0.011 0.000 0.841 133 E CB 1.059 30.712 29.700 -0.079 0.000 1.109 133 E HN 0.657 nan 8.360 nan 0.000 0.394 134 Y N -1.959 118.284 120.300 -0.095 0.000 2.655 134 Y HA 0.664 5.213 4.550 -0.003 0.000 0.336 134 Y C -0.851 174.985 175.900 -0.107 0.000 1.154 134 Y CA -1.173 56.785 58.100 -0.236 0.000 1.055 134 Y CB 1.434 39.580 38.460 -0.523 0.000 1.295 134 Y HN 0.195 nan 8.280 nan 0.000 0.465 135 T N 2.613 117.140 114.554 -0.044 0.000 2.886 135 T HA 0.542 4.890 4.350 -0.002 0.000 0.292 135 T C -0.758 173.979 174.700 0.063 0.000 1.012 135 T CA -0.746 61.328 62.100 -0.043 0.000 0.982 135 T CB 1.382 70.252 68.868 0.004 0.000 1.018 135 T HN 0.623 nan 8.240 nan 0.000 0.451 136 L N 2.533 123.727 121.223 -0.049 0.000 2.399 136 L HA 0.679 5.017 4.340 -0.002 0.000 0.266 136 L C -0.869 175.908 176.870 -0.156 0.000 1.114 136 L CA -0.615 54.211 54.840 -0.024 0.000 0.804 136 L CB 0.602 42.631 42.059 -0.051 0.000 1.146 136 L HN 0.578 nan 8.230 nan 0.000 0.451 137 F N -0.711 119.201 119.950 -0.063 0.000 2.601 137 F HA 0.272 4.797 4.527 -0.003 0.000 0.309 137 F C 0.162 176.013 175.800 0.084 0.000 1.089 137 F CA -0.964 57.013 58.000 -0.039 0.000 0.940 137 F CB 1.685 40.627 39.000 -0.096 0.000 1.273 137 F HN 0.393 nan 8.300 nan 0.000 0.450 138 D N 1.321 121.871 120.400 0.251 0.000 2.370 138 D HA 0.001 4.639 4.640 -0.002 0.000 0.235 138 D C 1.224 177.596 176.300 0.119 0.000 1.228 138 D CA 0.334 54.463 54.000 0.215 0.000 0.884 138 D CB 0.539 41.460 40.800 0.200 0.000 1.201 138 D HN 0.363 nan 8.370 nan 0.000 0.456 139 M N 0.834 120.424 119.600 -0.017 0.000 2.446 139 M HA -0.157 4.321 4.480 -0.002 0.000 0.263 139 M C 0.653 176.735 176.300 -0.364 0.000 1.066 139 M CA 1.234 56.386 55.300 -0.248 0.000 1.087 139 M CB -0.520 31.819 32.600 -0.435 0.000 1.406 139 M HN 0.430 nan 8.290 nan 0.000 0.459 140 Y N -0.295 120.028 120.300 0.039 0.000 2.524 140 Y HA 0.134 4.683 4.550 -0.002 0.000 0.266 140 Y C 0.312 176.228 175.900 0.027 0.000 1.180 140 Y CA -0.889 57.222 58.100 0.017 0.000 1.244 140 Y CB -0.160 38.300 38.460 0.000 0.000 1.125 140 Y HN 0.253 nan 8.280 nan 0.000 0.524 141 D N 0.571 121.063 120.400 0.153 0.000 2.945 141 D HA -0.177 4.462 4.640 -0.002 0.000 0.225 141 D C -1.067 175.395 176.300 0.271 0.000 1.158 141 D CA 1.063 55.151 54.000 0.148 0.000 0.805 141 D CB -0.766 40.044 40.800 0.017 0.000 1.098 141 D HN 0.386 nan 8.370 nan 0.000 0.426 142 D N -0.437 120.101 120.400 0.230 0.000 2.269 142 D HA 0.348 4.987 4.640 -0.002 0.000 0.244 142 D C 0.762 176.893 176.300 -0.281 0.000 0.992 142 D CA -0.651 53.367 54.000 0.029 0.000 0.894 142 D CB 1.702 42.471 40.800 -0.052 0.000 1.248 142 D HN -0.207 nan 8.370 nan 0.000 0.468 143 V N 1.808 121.228 119.914 -0.824 0.000 2.644 143 V HA -0.194 3.925 4.120 -0.002 0.000 0.305 143 V C 0.224 175.795 176.094 -0.872 0.000 1.053 143 V CA 0.286 61.706 62.300 -1.467 0.000 1.186 143 V CB -0.476 30.036 31.823 -2.184 0.000 0.895 143 V HN 0.449 nan 8.190 nan 0.000 0.490 144 Y N 4.489 124.317 120.300 -0.787 0.000 2.677 144 Y HA 0.387 4.936 4.550 -0.002 0.000 0.335 144 Y C 1.294 176.973 175.900 -0.368 0.000 1.162 144 Y CA 1.190 59.057 58.100 -0.388 0.000 1.483 144 Y CB 0.105 38.430 38.460 -0.225 0.000 1.209 144 Y HN 0.972 nan 8.280 nan 0.000 0.528 145 G N 3.564 111.909 108.800 -0.759 0.000 2.176 145 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.253 145 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.253 145 G C -0.234 174.459 174.900 -0.343 0.000 0.979 145 G CA -0.133 44.614 45.100 -0.587 0.000 0.641 145 G HN 0.601 nan 8.290 nan 0.000 0.530 146 W N 1.512 122.439 121.300 -0.622 0.000 2.190 146 W HA 0.554 5.212 4.660 -0.003 0.000 0.330 146 W C -1.526 174.797 176.519 -0.328 0.000 1.299 146 W CA -2.058 54.987 57.345 -0.500 0.000 1.215 146 W CB -0.442 28.698 29.460 -0.533 0.000 1.147 146 W HN -0.025 nan 8.180 nan 0.000 0.563 147 P HA -0.149 nan 4.420 nan 0.000 0.264 147 P C -0.443 176.807 177.300 -0.084 0.000 1.156 147 P CA 0.665 63.718 63.100 -0.078 0.000 0.756 147 P CB 0.282 31.932 31.700 -0.085 0.000 0.764 148 K N 2.810 123.166 120.400 -0.074 0.000 2.382 148 K HA 0.280 4.598 4.320 -0.002 0.000 0.286 148 K C 1.361 177.911 176.600 -0.085 0.000 1.062 148 K CA 0.327 56.563 56.287 -0.084 0.000 1.000 148 K CB -0.482 31.974 32.500 -0.074 0.000 0.954 148 K HN 0.795 nan 8.250 nan 0.000 0.470 149 G N 2.304 111.040 108.800 -0.107 0.000 2.245 149 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.264 149 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.264 149 G C 0.486 175.303 174.900 -0.138 0.000 0.985 149 G CA 0.146 45.184 45.100 -0.102 0.000 0.625 149 G HN 0.863 nan 8.290 nan 0.000 0.536 150 G N -1.367 107.332 108.800 -0.169 0.000 3.264 150 G HA2 0.710 4.668 3.960 -0.002 0.000 0.168 150 G HA3 0.710 4.668 3.960 -0.002 0.000 0.168 150 G C -0.972 173.658 174.900 -0.451 0.000 1.145 150 G CA -0.655 44.327 45.100 -0.196 0.000 0.855 150 G HN 0.489 nan 8.290 nan 0.000 0.629 151 Y N 0.227 120.490 120.300 -0.061 0.000 2.562 151 Y HA 0.510 5.058 4.550 -0.002 0.000 0.345 151 Y C -1.956 173.746 175.900 -0.330 0.000 1.045 151 Y CA -1.538 56.415 58.100 -0.245 0.000 1.028 151 Y CB 2.240 40.674 38.460 -0.043 0.000 1.297 151 Y HN 0.353 nan 8.280 nan 0.000 0.463 152 P HA 0.270 nan 4.420 nan 0.000 0.286 152 P C -0.474 176.849 177.300 0.039 0.000 1.293 152 P CA -0.345 62.587 63.100 -0.280 0.000 0.770 152 P CB 0.496 31.824 31.700 -0.620 0.000 1.206 153 A N 0.457 123.376 122.820 0.165 0.000 2.455 153 A HA 0.320 4.638 4.320 -0.002 0.000 0.244 153 A C -1.987 175.759 177.584 0.269 0.000 1.099 153 A CA -0.614 51.528 52.037 0.175 0.000 0.786 153 A CB -1.915 17.157 19.000 0.121 0.000 1.051 153 A HN 0.428 nan 8.150 nan 0.000 0.508 154 P HA 0.207 nan 4.420 nan 0.000 0.274 154 P C -0.494 176.893 177.300 0.145 0.000 1.237 154 P CA -0.332 62.770 63.100 0.003 0.000 0.793 154 P CB 0.348 31.979 31.700 -0.116 0.000 0.977 155 Q N 0.079 119.933 119.800 0.091 0.000 2.479 155 Q HA 0.297 4.636 4.340 -0.002 0.000 0.267 155 Q C 1.089 177.130 176.000 0.068 0.000 1.071 155 Q CA 1.381 57.340 55.803 0.260 0.000 0.935 155 Q CB -0.099 28.731 28.738 0.153 0.000 1.295 155 Q HN 0.829 nan 8.270 nan 0.000 0.476 156 G N 1.144 109.973 108.800 0.048 0.000 4.025 156 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.195 156 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.195 156 G C -1.728 173.096 174.900 -0.126 0.000 1.546 156 G CA 0.053 45.119 45.100 -0.057 0.000 1.007 156 G HN 0.635 nan 8.290 nan 0.000 0.388 157 P HA 0.291 nan 4.420 nan 0.000 0.255 157 P C 0.484 177.537 177.300 -0.412 0.000 1.248 157 P CA 0.524 63.385 63.100 -0.397 0.000 0.807 157 P CB -0.036 31.351 31.700 -0.522 0.000 1.150 158 Y N -1.350 118.967 120.300 0.028 0.000 2.479 158 Y HA 0.100 4.648 4.550 -0.003 0.000 0.283 158 Y C 1.365 177.235 175.900 -0.049 0.000 1.109 158 Y CA -0.708 57.381 58.100 -0.017 0.000 1.239 158 Y CB -1.241 37.235 38.460 0.027 0.000 1.108 158 Y HN -0.165 nan 8.280 nan 0.000 0.548 159 Y N 1.124 121.444 120.300 0.033 0.000 2.745 159 Y HA 0.052 4.602 4.550 -0.001 0.000 0.335 159 Y C 0.801 176.665 175.900 -0.059 0.000 1.212 159 Y CA -0.615 57.465 58.100 -0.033 0.000 1.535 159 Y CB -0.105 38.346 38.460 -0.014 0.000 1.220 159 Y HN 0.356 nan 8.280 nan 0.000 0.531 160 C N 4.464 123.401 119.300 -0.604 0.000 4.274 160 C HA -0.199 4.259 4.460 -0.002 0.000 0.297 160 C C 1.324 176.180 174.990 -0.225 0.000 1.446 160 C CA 0.480 59.211 59.018 -0.478 0.000 2.016 160 C CB -2.413 24.962 27.740 -0.609 0.000 1.273 160 C HN 1.299 nan 8.230 nan 0.000 0.782 161 G N -0.373 108.321 108.800 -0.178 0.000 2.614 161 G HA2 0.444 4.402 3.960 -0.002 0.000 0.239 161 G HA3 0.444 4.402 3.960 -0.002 0.000 0.239 161 G C -0.421 174.438 174.900 -0.069 0.000 1.240 161 G CA 0.655 45.693 45.100 -0.103 0.000 0.842 161 G HN 1.677 nan 8.290 nan 0.000 0.584 162 V N 0.379 120.264 119.914 -0.049 0.000 2.852 162 V HA 0.851 4.969 4.120 -0.002 0.000 0.300 162 V C -0.097 175.980 176.094 -0.028 0.000 1.205 162 V CA 0.890 63.176 62.300 -0.022 0.000 0.940 162 V CB 1.331 33.149 31.823 -0.008 0.000 1.047 162 V HN 2.568 nan 8.190 nan 0.000 0.429 163 G N 3.880 112.668 108.800 -0.020 0.000 2.465 163 G HA2 0.504 4.462 3.960 -0.002 0.000 0.681 163 G HA3 0.504 4.462 3.960 -0.002 0.000 0.681 163 G C 0.460 175.336 174.900 -0.040 0.000 1.340 163 G CA 0.003 45.087 45.100 -0.026 0.000 0.884 163 G HN 2.116 nan 8.290 nan 0.000 0.650 164 A N 0.087 122.889 122.820 -0.031 0.000 1.903 164 A HA 0.183 4.502 4.320 -0.002 0.000 0.219 164 A C 2.636 180.167 177.584 -0.089 0.000 1.191 164 A CA 2.970 54.986 52.037 -0.036 0.000 0.638 164 A CB -0.716 18.278 19.000 -0.010 0.000 0.823 164 A HN 2.330 nan 8.150 nan 0.000 0.451 165 G N -1.672 107.081 108.800 -0.078 0.000 2.880 165 G HA2 0.064 4.023 3.960 -0.002 0.000 0.209 165 G HA3 0.064 4.023 3.960 -0.002 0.000 0.209 165 G C 1.294 176.103 174.900 -0.151 0.000 1.157 165 G CA 0.353 45.394 45.100 -0.098 0.000 0.779 165 G HN 0.427 nan 8.290 nan 0.000 0.539 166 K N -0.188 120.135 120.400 -0.127 0.000 2.400 166 K HA 0.265 4.583 4.320 -0.002 0.000 0.194 166 K C -0.189 176.390 176.600 -0.034 0.000 1.033 166 K CA 0.140 56.407 56.287 -0.034 0.000 1.021 166 K CB 1.065 33.518 32.500 -0.077 0.000 0.808 166 K HN 0.201 nan 8.250 nan 0.000 0.505 167 V N 0.611 120.361 119.914 -0.273 0.000 3.048 167 V HA 0.321 4.440 4.120 -0.002 0.000 0.303 167 V C -1.971 173.952 176.094 -0.285 0.000 1.214 167 V CA -0.975 61.203 62.300 -0.204 0.000 0.984 167 V CB 2.073 33.874 31.823 -0.037 0.000 1.054 167 V HN 0.037 nan 8.190 nan 0.000 0.430 168 Y N 2.738 123.218 120.300 0.300 0.000 2.350 168 Y HA 0.654 5.203 4.550 -0.002 0.000 0.338 168 Y C 0.603 176.781 175.900 0.462 0.000 0.961 168 Y CA -0.106 58.221 58.100 0.378 0.000 1.100 168 Y CB 2.018 40.687 38.460 0.349 0.000 1.179 168 Y HN 1.041 nan 8.280 nan 0.000 0.454 169 A N 2.206 125.283 122.820 0.428 0.000 2.869 169 A HA -0.282 4.037 4.320 -0.002 0.000 0.280 169 A C 1.912 179.427 177.584 -0.116 0.000 1.458 169 A CA 1.143 53.236 52.037 0.094 0.000 0.776 169 A CB -1.757 17.125 19.000 -0.196 0.000 1.028 169 A HN 0.950 nan 8.150 nan 0.000 0.547 170 R N 0.339 120.865 120.500 0.043 0.000 2.105 170 R HA -0.244 4.094 4.340 -0.002 0.000 0.239 170 R C 1.936 178.094 176.300 -0.237 0.000 1.135 170 R CA 2.226 58.257 56.100 -0.116 0.000 0.967 170 R CB -0.339 30.038 30.300 0.128 0.000 0.861 170 R HN 0.856 nan 8.270 nan 0.000 0.442 171 D N 0.321 120.635 120.400 -0.143 0.000 2.123 171 D HA -0.266 4.372 4.640 -0.002 0.000 0.196 171 D C 1.911 177.995 176.300 -0.360 0.000 0.992 171 D CA 1.044 54.972 54.000 -0.120 0.000 0.833 171 D CB -0.573 40.274 40.800 0.079 0.000 0.954 171 D HN 0.226 nan 8.370 nan 0.000 0.455 172 M N 0.142 119.263 119.600 -0.799 0.000 2.099 172 M HA -0.112 4.366 4.480 -0.002 0.000 0.262 172 M C 2.016 177.943 176.300 -0.621 0.000 1.067 172 M CA 0.891 55.464 55.300 -1.212 0.000 1.124 172 M CB -0.369 31.370 32.600 -1.435 0.000 1.353 172 M HN -0.063 nan 8.290 nan 0.000 0.410 173 I N 1.363 121.545 120.570 -0.646 0.000 2.194 173 I HA -0.287 3.882 4.170 -0.002 0.000 0.246 173 I C 2.422 178.369 176.117 -0.283 0.000 1.093 173 I CA 1.468 62.404 61.300 -0.607 0.000 1.355 173 I CB -0.808 36.446 38.000 -1.244 0.000 1.046 173 I HN 0.329 nan 8.210 nan 0.000 0.413 174 E N 0.144 120.207 120.200 -0.229 0.000 2.072 174 E HA -0.142 4.207 4.350 -0.002 0.000 0.191 174 E C 2.358 178.935 176.600 -0.037 0.000 0.985 174 E CA 1.305 57.672 56.400 -0.055 0.000 0.801 174 E CB -0.382 29.286 29.700 -0.053 0.000 0.750 174 E HN 0.489 nan 8.360 nan 0.000 0.452 175 A N 1.597 124.369 122.820 -0.079 0.000 1.883 175 A HA -0.249 4.070 4.320 -0.002 0.000 0.217 175 A C 2.146 179.685 177.584 -0.075 0.000 1.186 175 A CA 1.884 53.892 52.037 -0.049 0.000 0.624 175 A CB -0.951 18.077 19.000 0.046 0.000 0.822 175 A HN 0.382 nan 8.150 nan 0.000 0.444 176 H N -2.147 116.823 119.070 -0.167 0.000 2.290 176 H HA -0.220 4.335 4.556 -0.002 0.000 0.298 176 H C 1.988 177.244 175.328 -0.121 0.000 1.087 176 H CA 2.190 58.127 56.048 -0.185 0.000 1.291 176 H CB -0.521 29.079 29.762 -0.269 0.000 1.369 176 H HN 0.671 nan 8.280 nan 0.000 0.492 177 Y N 1.141 121.310 120.300 -0.219 0.000 2.069 177 Y HA -0.349 4.201 4.550 0.000 0.000 0.278 177 Y C 2.950 178.709 175.900 -0.236 0.000 1.175 177 Y CA 1.483 59.455 58.100 -0.213 0.000 1.134 177 Y CB -0.007 38.397 38.460 -0.093 0.000 0.965 177 Y HN 0.187 nan 8.280 nan 0.000 0.498 178 R N 0.289 120.746 120.500 -0.072 0.000 2.083 178 R HA -0.209 4.129 4.340 -0.002 0.000 0.237 178 R C 2.490 178.653 176.300 -0.228 0.000 1.137 178 R CA 1.533 57.527 56.100 -0.177 0.000 0.951 178 R CB -1.075 29.118 30.300 -0.178 0.000 0.851 178 R HN 0.490 nan 8.270 nan 0.000 0.434 179 A N 0.003 122.604 122.820 -0.367 0.000 1.873 179 A HA -0.254 4.065 4.320 -0.002 0.000 0.218 179 A C 2.448 179.738 177.584 -0.490 0.000 1.193 179 A CA 1.923 53.583 52.037 -0.628 0.000 0.629 179 A CB -1.234 17.223 19.000 -0.905 0.000 0.826 179 A HN 0.512 nan 8.150 nan 0.000 0.447 180 C N -0.862 118.227 119.300 -0.351 0.000 2.413 180 C HA -0.085 4.373 4.460 -0.002 0.000 0.276 180 C C 2.667 177.644 174.990 -0.022 0.000 1.248 180 C CA 1.061 60.016 59.018 -0.106 0.000 1.742 180 C CB -1.631 25.984 27.740 -0.210 0.000 2.017 180 C HN 0.627 nan 8.230 nan 0.000 0.481 181 L N -0.672 120.538 121.223 -0.022 0.000 2.042 181 L HA -0.210 4.128 4.340 -0.002 0.000 0.210 181 L C 2.509 179.380 176.870 0.002 0.000 1.076 181 L CA 1.942 56.779 54.840 -0.005 0.000 0.749 181 L CB -0.811 41.216 42.059 -0.054 0.000 0.893 181 L HN 0.410 nan 8.230 nan 0.000 0.432 182 Y N 0.629 120.835 120.300 -0.156 0.000 2.181 182 Y HA -0.269 4.277 4.550 -0.006 0.000 0.288 182 Y C 2.418 178.269 175.900 -0.082 0.000 1.146 182 Y CA 1.422 59.435 58.100 -0.145 0.000 1.164 182 Y CB -0.117 38.206 38.460 -0.227 0.000 0.982 182 Y HN 0.112 nan 8.280 nan 0.000 0.515 183 A N -0.256 122.637 122.820 0.123 0.000 2.168 183 A HA 0.180 4.498 4.320 -0.002 0.000 0.215 183 A C 1.935 179.606 177.584 0.145 0.000 1.152 183 A CA 1.081 53.230 52.037 0.187 0.000 0.716 183 A CB -1.418 17.795 19.000 0.355 0.000 0.794 183 A HN 1.009 nan 8.150 nan 0.000 0.465 184 G N -1.304 107.527 108.800 0.052 0.000 2.143 184 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.248 184 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.248 184 G C 0.144 175.087 174.900 0.073 0.000 0.991 184 G CA 0.272 45.396 45.100 0.041 0.000 0.689 184 G HN 0.444 nan 8.290 nan 0.000 0.522 185 L N -0.469 120.788 121.223 0.057 0.000 2.482 185 L HA 0.272 4.610 4.340 -0.002 0.000 0.273 185 L C 1.212 178.098 176.870 0.026 0.000 1.228 185 L CA -0.074 54.779 54.840 0.021 0.000 0.827 185 L CB 0.407 42.445 42.059 -0.035 0.000 1.099 185 L HN 0.093 nan 8.230 nan 0.000 0.494 186 E N 2.304 122.514 120.200 0.017 0.000 2.261 186 E HA 0.173 4.521 4.350 -0.002 0.000 0.308 186 E C -0.329 176.287 176.600 0.027 0.000 1.400 186 E CA 0.028 56.430 56.400 0.005 0.000 1.542 186 E CB -0.286 29.393 29.700 -0.034 0.000 1.369 186 E HN 0.316 nan 8.360 nan 0.000 0.493 187 I N 1.364 121.968 120.570 0.057 0.000 2.363 187 I HA 0.022 4.191 4.170 -0.002 0.000 0.292 187 I C 1.151 177.324 176.117 0.094 0.000 1.075 187 I CA 0.232 61.581 61.300 0.081 0.000 1.333 187 I CB 0.652 38.692 38.000 0.065 0.000 1.415 187 I HN 0.292 nan 8.210 nan 0.000 0.502 188 S N 5.332 121.066 115.700 0.056 0.000 2.470 188 S HA 0.363 4.832 4.470 -0.002 0.000 0.225 188 S C 0.704 175.340 174.600 0.061 0.000 1.006 188 S CA 0.384 58.614 58.200 0.051 0.000 0.934 188 S CB 0.090 63.298 63.200 0.014 0.000 0.778 188 S HN 0.887 nan 8.310 nan 0.000 0.517 189 G N -0.207 108.582 108.800 -0.019 0.000 2.328 189 G HA2 0.515 4.474 3.960 -0.002 0.000 0.295 189 G HA3 0.515 4.474 3.960 -0.002 0.000 0.295 189 G C -2.069 172.721 174.900 -0.183 0.000 1.413 189 G CA -0.601 44.458 45.100 -0.069 0.000 0.817 189 G HN 0.409 nan 8.290 nan 0.000 0.546 190 I N 0.732 121.217 120.570 -0.142 0.000 2.994 190 I HA 0.680 4.849 4.170 -0.002 0.000 0.306 190 I C -1.382 174.789 176.117 0.088 0.000 1.195 190 I CA -0.985 60.291 61.300 -0.039 0.000 1.001 190 I CB 2.474 40.361 38.000 -0.189 0.000 1.244 190 I HN 0.908 nan 8.210 nan 0.000 0.437 191 N N 4.870 123.671 118.700 0.169 0.000 2.745 191 N HA 0.481 5.220 4.740 -0.002 0.000 0.256 191 N C -1.744 173.820 175.510 0.089 0.000 1.268 191 N CA -0.714 52.395 53.050 0.099 0.000 0.887 191 N CB 1.949 40.407 38.487 -0.050 0.000 1.575 191 N HN 0.594 nan 8.380 nan 0.000 0.496 192 A N 1.214 123.910 122.820 -0.206 0.000 2.366 192 A HA 0.338 4.657 4.320 -0.002 0.000 0.272 192 A C 0.390 177.708 177.584 -0.444 0.000 1.135 192 A CA -0.257 51.342 52.037 -0.731 0.000 0.804 192 A CB 0.335 18.748 19.000 -0.978 0.000 1.064 192 A HN 0.671 nan 8.150 nan 0.000 0.499 193 E N 1.213 121.182 120.200 -0.385 0.000 2.602 193 E HA 0.233 4.581 4.350 -0.002 0.000 0.255 193 E C 1.512 178.142 176.600 0.051 0.000 1.268 193 E CA -0.478 55.870 56.400 -0.087 0.000 1.007 193 E CB 0.847 30.491 29.700 -0.094 0.000 1.208 193 E HN 0.309 nan 8.360 nan 0.000 0.584 194 V N 0.586 120.602 119.914 0.169 0.000 2.307 194 V HA -0.147 3.971 4.120 -0.002 0.000 0.245 194 V C 1.612 177.861 176.094 0.257 0.000 1.045 194 V CA 1.303 63.736 62.300 0.221 0.000 1.024 194 V CB -0.246 31.658 31.823 0.135 0.000 0.651 194 V HN 0.569 nan 8.190 nan 0.000 0.449 195 M N 2.035 121.754 119.600 0.199 0.000 2.219 195 M HA 0.239 4.717 4.480 -0.002 0.000 0.353 195 M C -2.440 173.892 176.300 0.052 0.000 1.304 195 M CA -1.578 53.871 55.300 0.249 0.000 1.115 195 M CB 1.145 33.895 32.600 0.250 0.000 1.664 195 M HN -0.009 nan 8.290 nan 0.000 0.459 196 P HA 0.014 nan 4.420 nan 0.000 0.266 196 P C -0.359 177.006 177.300 0.109 0.000 1.195 196 P CA 0.513 63.466 63.100 -0.246 0.000 0.768 196 P CB 0.441 31.721 31.700 -0.700 0.000 0.838 197 S N -0.313 115.499 115.700 0.186 0.000 3.587 197 S HA -0.280 4.189 4.470 -0.002 0.000 0.337 197 S C 0.018 174.566 174.600 -0.086 0.000 1.119 197 S CA 0.808 59.074 58.200 0.111 0.000 0.976 197 S CB -2.582 60.612 63.200 -0.009 0.000 0.922 197 S HN 0.791 nan 8.310 nan 0.000 0.503 198 Q N -0.353 119.306 119.800 -0.236 0.000 2.340 198 Q HA 0.674 5.013 4.340 -0.002 0.000 0.268 198 Q C -1.246 174.461 176.000 -0.488 0.000 1.031 198 Q CA -0.835 54.804 55.803 -0.273 0.000 0.804 198 Q CB 1.066 29.705 28.738 -0.166 0.000 1.286 198 Q HN 0.482 nan 8.270 nan 0.000 0.448 199 W N 1.278 122.193 121.300 -0.643 0.000 2.967 199 W HA 0.539 5.198 4.660 -0.001 0.000 0.342 199 W C -0.575 175.563 176.519 -0.634 0.000 1.162 199 W CA -0.540 56.424 57.345 -0.634 0.000 1.085 199 W CB 1.606 30.657 29.460 -0.683 0.000 1.460 199 W HN 0.560 nan 8.180 nan 0.000 0.584 200 E N 1.085 121.320 120.200 0.057 0.000 2.314 200 E HA 0.517 4.866 4.350 -0.002 0.000 0.272 200 E C -1.783 174.994 176.600 0.295 0.000 0.884 200 E CA -0.787 55.671 56.400 0.096 0.000 0.753 200 E CB 1.884 31.573 29.700 -0.018 0.000 1.213 200 E HN 0.286 nan 8.360 nan 0.000 0.432 201 F N 0.526 120.596 119.950 0.200 0.000 2.576 201 F HA 0.595 5.121 4.527 -0.001 0.000 0.313 201 F C -1.215 174.597 175.800 0.020 0.000 1.078 201 F CA -0.889 57.150 58.000 0.064 0.000 0.921 201 F CB 1.305 40.349 39.000 0.074 0.000 1.232 201 F HN 0.200 nan 8.300 nan 0.000 0.459 202 Q N 2.108 121.943 119.800 0.058 0.000 2.312 202 Q HA 0.730 5.069 4.340 -0.002 0.000 0.263 202 Q C -1.355 174.691 176.000 0.077 0.000 0.995 202 Q CA -1.011 54.778 55.803 -0.023 0.000 0.853 202 Q CB 2.751 31.470 28.738 -0.031 0.000 1.300 202 Q HN 0.657 nan 8.270 nan 0.000 0.448 203 V N 1.592 121.528 119.914 0.037 0.000 2.444 203 V HA 0.976 5.094 4.120 -0.002 0.000 0.294 203 V C 0.143 176.232 176.094 -0.008 0.000 1.022 203 V CA -0.207 62.126 62.300 0.056 0.000 0.850 203 V CB 1.290 33.173 31.823 0.099 0.000 0.992 203 V HN 0.894 nan 8.190 nan 0.000 0.426 204 G N 5.790 114.574 108.800 -0.027 0.000 2.339 204 G HA2 0.461 4.420 3.960 -0.002 0.000 0.302 204 G HA3 0.461 4.420 3.960 -0.002 0.000 0.302 204 G C -3.603 171.231 174.900 -0.109 0.000 1.425 204 G CA -0.747 44.310 45.100 -0.071 0.000 0.899 204 G HN 0.509 nan 8.290 nan 0.000 0.619 205 P HA 0.663 nan 4.420 nan 0.000 0.282 205 P C -0.550 176.556 177.300 -0.324 0.000 1.249 205 P CA -0.510 62.442 63.100 -0.246 0.000 0.806 205 P CB 1.382 32.858 31.700 -0.374 0.000 0.984 206 C N 0.698 119.868 119.300 -0.216 0.000 2.667 206 C HA 0.620 5.078 4.460 -0.002 0.000 0.323 206 C C -0.056 174.836 174.990 -0.164 0.000 1.214 206 C CA -0.229 58.679 59.018 -0.183 0.000 1.721 206 C CB 1.781 29.494 27.740 -0.044 0.000 2.275 206 C HN 0.505 nan 8.230 nan 0.000 0.491 207 T N 1.666 116.136 114.554 -0.140 0.000 2.767 207 T HA 0.549 4.898 4.350 -0.002 0.000 0.284 207 T C 0.989 175.639 174.700 -0.084 0.000 0.973 207 T CA 0.761 62.844 62.100 -0.029 0.000 0.996 207 T CB 1.099 69.988 68.868 0.035 0.000 0.927 207 T HN 1.382 nan 8.240 nan 0.000 0.456 208 G N 3.611 112.302 108.800 -0.182 0.000 2.704 208 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.344 208 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.344 208 G C 1.072 175.346 174.900 -1.043 0.000 1.200 208 G CA 0.509 44.993 45.100 -1.026 0.000 0.962 208 G HN 0.609 nan 8.290 nan 0.000 0.552 209 I N 2.237 122.457 120.570 -0.583 0.000 2.493 209 I HA -0.042 4.127 4.170 -0.002 0.000 0.254 209 I C 2.370 178.538 176.117 0.086 0.000 1.160 209 I CA 2.035 63.309 61.300 -0.044 0.000 1.445 209 I CB -1.205 36.900 38.000 0.174 0.000 1.086 209 I HN 0.367 nan 8.210 nan 0.000 0.433 210 D N 0.122 120.530 120.400 0.013 0.000 2.133 210 D HA -0.250 4.389 4.640 -0.002 0.000 0.195 210 D C 2.046 178.380 176.300 0.057 0.000 0.997 210 D CA 1.102 55.137 54.000 0.058 0.000 0.840 210 D CB -0.123 40.684 40.800 0.013 0.000 0.947 210 D HN 0.154 nan 8.370 nan 0.000 0.452 211 M N 0.771 120.386 119.600 0.025 0.000 2.082 211 M HA -0.106 4.373 4.480 -0.002 0.000 0.258 211 M C 2.080 178.344 176.300 -0.059 0.000 1.071 211 M CA 2.169 57.468 55.300 -0.000 0.000 1.103 211 M CB -1.070 31.543 32.600 0.021 0.000 1.307 211 M HN 0.035 nan 8.290 nan 0.000 0.409 212 G N -0.619 108.152 108.800 -0.048 0.000 2.491 212 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.218 212 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.218 212 G C 1.249 176.106 174.900 -0.073 0.000 1.180 212 G CA 1.316 46.259 45.100 -0.262 0.000 0.774 212 G HN 0.504 nan 8.290 nan 0.000 0.562 213 D N 0.384 120.923 120.400 0.231 0.000 2.092 213 D HA -0.103 4.535 4.640 -0.002 0.000 0.193 213 D C 2.732 179.143 176.300 0.184 0.000 0.994 213 D CA 1.123 55.311 54.000 0.314 0.000 0.828 213 D CB -0.368 40.626 40.800 0.323 0.000 0.963 213 D HN 0.409 nan 8.370 nan 0.000 0.450 214 Q N -0.402 119.458 119.800 0.101 0.000 2.079 214 Q HA -0.105 4.234 4.340 -0.002 0.000 0.200 214 Q C 2.269 178.242 176.000 -0.045 0.000 0.974 214 Q CA 0.497 56.302 55.803 0.004 0.000 0.840 214 Q CB -0.194 28.555 28.738 0.019 0.000 0.898 214 Q HN 0.198 nan 8.270 nan 0.000 0.430 215 L N -0.142 121.039 121.223 -0.069 0.000 2.017 215 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 215 L C 1.765 178.545 176.870 -0.150 0.000 1.073 215 L CA 1.801 56.569 54.840 -0.121 0.000 0.745 215 L CB -0.785 41.096 42.059 -0.296 0.000 0.894 215 L HN 0.254 nan 8.230 nan 0.000 0.432 216 W N -1.206 120.007 121.300 -0.145 0.000 2.338 216 W HA -0.269 4.390 4.660 -0.003 0.000 0.304 216 W C 2.530 178.972 176.519 -0.129 0.000 1.212 216 W CA 0.825 58.087 57.345 -0.138 0.000 1.264 216 W CB -0.210 29.170 29.460 -0.135 0.000 1.142 216 W HN 0.120 nan 8.180 nan 0.000 0.512 217 M N -0.260 119.351 119.600 0.018 0.000 2.132 217 M HA -0.121 4.358 4.480 -0.002 0.000 0.263 217 M C 2.313 178.344 176.300 -0.447 0.000 1.065 217 M CA 1.860 56.972 55.300 -0.313 0.000 1.122 217 M CB -1.762 30.462 32.600 -0.625 0.000 1.365 217 M HN 0.086 nan 8.290 nan 0.000 0.411 218 A N 0.218 122.892 122.820 -0.243 0.000 1.908 218 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 218 A C 2.273 179.900 177.584 0.071 0.000 1.181 218 A CA 1.845 53.815 52.037 -0.112 0.000 0.627 218 A CB -0.662 18.331 19.000 -0.012 0.000 0.818 218 A HN 0.482 nan 8.150 nan 0.000 0.445 219 R N -2.239 118.331 120.500 0.118 0.000 2.081 219 R HA -0.149 4.190 4.340 -0.002 0.000 0.235 219 R C 2.190 178.662 176.300 0.286 0.000 1.131 219 R CA 1.667 57.888 56.100 0.202 0.000 0.960 219 R CB -0.605 29.756 30.300 0.102 0.000 0.856 219 R HN 0.740 nan 8.270 nan 0.000 0.436 220 Y N 0.739 121.110 120.300 0.118 0.000 2.081 220 Y HA -0.311 4.237 4.550 -0.003 0.000 0.280 220 Y C 1.858 177.914 175.900 0.261 0.000 1.163 220 Y CA 1.632 59.797 58.100 0.108 0.000 1.135 220 Y CB -0.263 38.163 38.460 -0.058 0.000 0.970 220 Y HN -0.096 nan 8.280 nan 0.000 0.498 221 F N -0.320 119.695 119.950 0.108 0.000 2.161 221 F HA -0.223 4.304 4.527 0.000 0.000 0.300 221 F C 2.206 178.108 175.800 0.171 0.000 1.089 221 F CA 1.087 59.177 58.000 0.150 0.000 1.282 221 F CB -1.451 37.598 39.000 0.081 0.000 1.010 221 F HN 0.240 nan 8.300 nan 0.000 0.485 222 L N -0.207 121.181 121.223 0.276 0.000 1.961 222 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 222 L C 2.687 179.457 176.870 -0.167 0.000 1.072 222 L CA 2.002 56.740 54.840 -0.170 0.000 0.749 222 L CB -1.265 40.407 42.059 -0.645 0.000 0.889 222 L HN 0.120 nan 8.230 nan 0.000 0.432 223 H N -0.598 118.413 119.070 -0.099 0.000 2.289 223 H HA -0.237 4.317 4.556 -0.003 0.000 0.294 223 H C 2.416 177.630 175.328 -0.189 0.000 1.095 223 H CA 2.177 58.154 56.048 -0.117 0.000 1.256 223 H CB -0.101 29.613 29.762 -0.079 0.000 1.359 223 H HN 0.187 nan 8.280 nan 0.000 0.487 224 R N 1.061 121.455 120.500 -0.176 0.000 2.066 224 R HA -0.077 4.262 4.340 -0.002 0.000 0.232 224 R C 2.484 178.567 176.300 -0.362 0.000 1.131 224 R CA 1.361 57.187 56.100 -0.457 0.000 0.955 224 R CB -1.102 28.607 30.300 -0.985 0.000 0.851 224 R HN 0.181 nan 8.270 nan 0.000 0.432 225 V N 0.522 120.388 119.914 -0.079 0.000 2.427 225 V HA -0.053 4.065 4.120 -0.002 0.000 0.248 225 V C 2.008 178.196 176.094 0.155 0.000 1.051 225 V CA 1.899 64.307 62.300 0.181 0.000 1.048 225 V CB -0.488 31.554 31.823 0.365 0.000 0.666 225 V HN 0.490 nan 8.190 nan 0.000 0.456 226 A N -0.833 122.001 122.820 0.023 0.000 2.019 226 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 226 A C 1.988 179.622 177.584 0.083 0.000 1.164 226 A CA 1.723 53.769 52.037 0.015 0.000 0.644 226 A CB -0.537 18.384 19.000 -0.131 0.000 0.805 226 A HN 0.684 nan 8.150 nan 0.000 0.449 227 E N -0.040 120.161 120.200 0.002 0.000 2.114 227 E HA -0.255 4.093 4.350 -0.002 0.000 0.199 227 E C 1.745 178.340 176.600 -0.009 0.000 1.008 227 E CA 1.631 58.013 56.400 -0.030 0.000 0.810 227 E CB -0.237 29.402 29.700 -0.102 0.000 0.739 227 E HN 0.760 nan 8.360 nan 0.000 0.456 228 E N -0.655 119.551 120.200 0.010 0.000 2.409 228 E HA -0.129 4.220 4.350 -0.002 0.000 0.198 228 E C 0.875 177.320 176.600 -0.259 0.000 1.024 228 E CA 0.564 56.894 56.400 -0.116 0.000 0.861 228 E CB 0.028 29.639 29.700 -0.149 0.000 0.788 228 E HN 0.298 nan 8.360 nan 0.000 0.521 229 F N -0.634 119.276 119.950 -0.067 0.000 2.654 229 F HA 0.292 4.818 4.527 -0.003 0.000 0.303 229 F C 1.360 177.138 175.800 -0.037 0.000 1.099 229 F CA -0.088 57.879 58.000 -0.054 0.000 1.270 229 F CB 1.170 40.109 39.000 -0.102 0.000 1.024 229 F HN -0.044 nan 8.300 nan 0.000 0.548 230 G N 1.911 110.767 108.800 0.093 0.000 2.258 230 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.274 230 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.274 230 G C 0.060 175.000 174.900 0.066 0.000 1.021 230 G CA 0.079 45.212 45.100 0.055 0.000 0.798 230 G HN 0.395 nan 8.290 nan 0.000 0.507 231 I N 0.064 120.648 120.570 0.024 0.000 2.336 231 I HA 0.308 4.477 4.170 -0.002 0.000 0.292 231 I C 0.628 176.727 176.117 -0.031 0.000 0.991 231 I CA -0.684 60.580 61.300 -0.059 0.000 1.227 231 I CB 1.357 39.187 38.000 -0.283 0.000 1.366 231 I HN -0.059 nan 8.210 nan 0.000 0.466 232 K N 6.281 126.693 120.400 0.019 0.000 2.205 232 K HA 0.541 4.860 4.320 -0.002 0.000 0.279 232 K C -0.756 175.851 176.600 0.011 0.000 1.027 232 K CA -0.505 55.798 56.287 0.026 0.000 0.932 232 K CB 1.587 34.107 32.500 0.033 0.000 1.032 232 K HN 0.430 nan 8.250 nan 0.000 0.466 233 I N 1.265 121.802 120.570 -0.056 0.000 2.359 233 I HA 0.073 4.242 4.170 -0.002 0.000 0.294 233 I C -0.016 175.994 176.117 -0.179 0.000 0.987 233 I CA -0.089 61.093 61.300 -0.195 0.000 1.225 233 I CB 1.868 39.555 38.000 -0.521 0.000 1.366 233 I HN 0.440 nan 8.210 nan 0.000 0.466 234 S N 5.468 121.065 115.700 -0.172 0.000 2.498 234 S HA 0.471 4.940 4.470 -0.002 0.000 0.317 234 S C 0.017 174.510 174.600 -0.178 0.000 1.090 234 S CA -0.455 57.678 58.200 -0.112 0.000 1.089 234 S CB 0.376 63.534 63.200 -0.071 0.000 0.997 234 S HN 0.437 nan 8.310 nan 0.000 0.470 235 F N 2.919 122.925 119.950 0.093 0.000 2.660 235 F HA 0.263 4.789 4.527 -0.003 0.000 0.302 235 F C 1.422 177.272 175.800 0.084 0.000 1.103 235 F CA -0.401 57.648 58.000 0.081 0.000 1.340 235 F CB -0.045 38.977 39.000 0.037 0.000 1.048 235 F HN 0.640 nan 8.300 nan 0.000 0.551 236 H N 2.825 121.974 119.070 0.132 0.000 3.001 236 H HA 0.008 4.563 4.556 -0.002 0.000 0.334 236 H C -1.747 173.639 175.328 0.097 0.000 1.034 236 H CA -0.933 55.171 56.048 0.094 0.000 1.420 236 H CB 1.473 31.258 29.762 0.038 0.000 1.405 236 H HN -0.013 nan 8.280 nan 0.000 0.593 237 P HA -0.018 nan 4.420 nan 0.000 0.225 237 P C -0.229 177.188 177.300 0.195 0.000 1.156 237 P CA 1.149 64.270 63.100 0.035 0.000 0.787 237 P CB 0.420 32.080 31.700 -0.068 0.000 0.802 238 K N -0.887 119.797 120.400 0.475 0.000 2.950 238 K HA 0.266 4.584 4.320 -0.002 0.000 0.199 238 K C -2.399 174.378 176.600 0.295 0.000 1.144 238 K CA -1.877 54.631 56.287 0.367 0.000 0.983 238 K CB 0.267 32.942 32.500 0.291 0.000 1.187 238 K HN -0.193 nan 8.250 nan 0.000 0.595 239 P HA -0.079 nan 4.420 nan 0.000 0.217 239 P C -0.374 176.934 177.300 0.013 0.000 1.151 239 P CA 0.613 63.746 63.100 0.054 0.000 0.828 239 P CB 0.478 32.269 31.700 0.152 0.000 0.788 240 L N -0.046 121.214 121.223 0.062 0.000 2.356 240 L HA 0.303 4.641 4.340 -0.002 0.000 0.277 240 L C 0.200 177.211 176.870 0.235 0.000 0.996 240 L CA -1.000 53.898 54.840 0.097 0.000 0.822 240 L CB 2.031 44.079 42.059 -0.019 0.000 1.256 240 L HN -0.125 nan 8.230 nan 0.000 0.413 241 K N 2.519 123.047 120.400 0.213 0.000 2.319 241 K HA 0.573 4.892 4.320 -0.002 0.000 0.265 241 K C 0.455 177.227 176.600 0.286 0.000 1.000 241 K CA 0.181 56.595 56.287 0.211 0.000 0.943 241 K CB 0.967 33.559 32.500 0.154 0.000 0.950 241 K HN 0.830 nan 8.250 nan 0.000 0.485 242 G N 1.682 110.599 108.800 0.195 0.000 2.301 242 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.194 242 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.194 242 G C -0.550 174.379 174.900 0.048 0.000 1.266 242 G CA -0.300 44.872 45.100 0.120 0.000 1.210 242 G HN 0.548 nan 8.290 nan 0.000 0.524 243 D N 0.195 120.526 120.400 -0.115 0.000 2.350 243 D HA 0.182 4.820 4.640 -0.002 0.000 0.213 243 D C 0.552 176.777 176.300 -0.124 0.000 1.031 243 D CA -0.091 53.813 54.000 -0.160 0.000 0.861 243 D CB -0.018 40.625 40.800 -0.262 0.000 0.926 243 D HN 0.364 nan 8.370 nan 0.000 0.520 244 W N 2.135 123.483 121.300 0.079 0.000 2.295 244 W HA 0.054 4.713 4.660 -0.002 0.000 0.335 244 W C 0.987 177.561 176.519 0.090 0.000 1.351 244 W CA -0.761 56.651 57.345 0.113 0.000 1.273 244 W CB -0.028 29.546 29.460 0.191 0.000 1.214 244 W HN -0.225 nan 8.180 nan 0.000 0.563 245 N N 1.759 120.644 118.700 0.308 0.000 2.345 245 N HA 0.090 4.828 4.740 -0.002 0.000 0.243 245 N C 0.654 176.272 175.510 0.179 0.000 1.246 245 N CA 0.593 53.756 53.050 0.187 0.000 0.863 245 N CB 0.442 39.014 38.487 0.142 0.000 1.096 245 N HN 0.547 nan 8.380 nan 0.000 0.446 246 G N -0.514 108.370 108.800 0.141 0.000 2.553 246 G HA2 0.567 4.526 3.960 -0.002 0.000 0.278 246 G HA3 0.567 4.526 3.960 -0.002 0.000 0.278 246 G C -1.047 173.915 174.900 0.103 0.000 1.349 246 G CA -0.218 44.964 45.100 0.137 0.000 1.037 246 G HN 0.649 nan 8.290 nan 0.000 0.508 247 A N -0.892 121.988 122.820 0.099 0.000 2.357 247 A HA 0.787 5.105 4.320 -0.002 0.000 0.295 247 A C 0.203 177.825 177.584 0.064 0.000 1.121 247 A CA 0.117 52.194 52.037 0.065 0.000 0.742 247 A CB 1.301 20.348 19.000 0.077 0.000 1.181 247 A HN 1.378 nan 8.150 nan 0.000 0.454 248 G N -0.776 108.043 108.800 0.032 0.000 2.597 248 G HA2 0.498 4.457 3.960 -0.002 0.000 0.317 248 G HA3 0.498 4.457 3.960 -0.002 0.000 0.317 248 G C -0.627 174.270 174.900 -0.006 0.000 1.230 248 G CA -0.324 44.810 45.100 0.057 0.000 0.996 248 G HN 1.246 nan 8.290 nan 0.000 0.490 249 C N 1.171 120.486 119.300 0.024 0.000 3.495 249 C HA 0.426 4.885 4.460 -0.002 0.000 0.201 249 C C 0.334 175.339 174.990 0.025 0.000 1.408 249 C CA -0.741 58.246 59.018 -0.052 0.000 1.367 249 C CB -2.198 25.470 27.740 -0.120 0.000 1.845 249 C HN 0.775 nan 8.230 nan 0.000 0.500 250 H N 2.250 121.275 119.070 -0.075 0.000 3.231 250 H HA 0.103 4.658 4.556 -0.002 0.000 0.280 250 H C 0.882 176.174 175.328 -0.060 0.000 0.901 250 H CA 0.484 56.505 56.048 -0.045 0.000 1.414 250 H CB 0.646 30.408 29.762 -0.001 0.000 1.433 250 H HN 0.775 nan 8.280 nan 0.000 0.549 251 A N 5.412 128.254 122.820 0.037 0.000 2.269 251 A HA 0.128 4.446 4.320 -0.002 0.000 0.302 251 A C 0.195 177.816 177.584 0.062 0.000 1.266 251 A CA -0.855 51.195 52.037 0.022 0.000 0.894 251 A CB 0.250 19.231 19.000 -0.032 0.000 1.147 251 A HN 0.720 nan 8.150 nan 0.000 0.537 252 N N 1.381 120.109 118.700 0.047 0.000 2.456 252 N HA 0.519 5.258 4.740 -0.002 0.000 0.288 252 N C -0.890 174.582 175.510 -0.064 0.000 1.059 252 N CA -0.064 52.974 53.050 -0.020 0.000 0.946 252 N CB 1.924 40.346 38.487 -0.108 0.000 1.150 252 N HN 0.335 nan 8.380 nan 0.000 0.479 253 V N 0.543 120.253 119.914 -0.340 0.000 2.789 253 V HA 0.684 4.802 4.120 -0.002 0.000 0.311 253 V C -0.280 175.609 176.094 -0.342 0.000 1.073 253 V CA -0.775 61.272 62.300 -0.421 0.000 0.921 253 V CB 1.885 33.339 31.823 -0.615 0.000 1.009 253 V HN 0.849 nan 8.190 nan 0.000 0.426 254 S N 1.558 117.160 115.700 -0.163 0.000 2.542 254 S HA 0.745 5.213 4.470 -0.002 0.000 0.276 254 S C -0.671 173.849 174.600 -0.133 0.000 1.148 254 S CA -0.214 57.969 58.200 -0.028 0.000 0.886 254 S CB 2.086 65.324 63.200 0.063 0.000 1.109 254 S HN 1.147 nan 8.310 nan 0.000 0.458 255 T N -0.148 114.351 114.554 -0.092 0.000 2.948 255 T HA 0.514 4.863 4.350 -0.002 0.000 0.285 255 T C 1.030 175.572 174.700 -0.264 0.000 1.019 255 T CA -0.880 61.114 62.100 -0.177 0.000 1.013 255 T CB 1.526 70.344 68.868 -0.084 0.000 1.117 255 T HN 0.781 nan 8.240 nan 0.000 0.533 256 K N 0.556 120.772 120.400 -0.308 0.000 2.074 256 K HA -0.229 4.090 4.320 -0.002 0.000 0.209 256 K C 1.990 178.449 176.600 -0.235 0.000 1.048 256 K CA 2.176 58.273 56.287 -0.317 0.000 0.926 256 K CB -0.238 32.115 32.500 -0.245 0.000 0.713 256 K HN 0.794 nan 8.250 nan 0.000 0.444 257 E N 0.305 120.356 120.200 -0.249 0.000 2.058 257 E HA -0.225 4.123 4.350 -0.002 0.000 0.194 257 E C 2.059 178.598 176.600 -0.102 0.000 0.997 257 E CA 1.695 57.903 56.400 -0.319 0.000 0.801 257 E CB -0.273 28.968 29.700 -0.765 0.000 0.746 257 E HN 0.382 nan 8.360 nan 0.000 0.450 258 M N 0.558 120.150 119.600 -0.013 0.000 2.279 258 M HA -0.096 4.382 4.480 -0.002 0.000 0.264 258 M C 2.102 178.490 176.300 0.146 0.000 1.062 258 M CA 1.363 56.749 55.300 0.142 0.000 1.099 258 M CB -0.256 32.446 32.600 0.171 0.000 1.394 258 M HN 0.031 nan 8.290 nan 0.000 0.426 259 R N -0.068 120.452 120.500 0.034 0.000 2.210 259 R HA 0.085 4.424 4.340 -0.002 0.000 0.203 259 R C 0.396 176.722 176.300 0.044 0.000 1.010 259 R CA 0.387 56.532 56.100 0.075 0.000 1.008 259 R CB 0.061 30.288 30.300 -0.122 0.000 0.923 259 R HN 0.489 nan 8.270 nan 0.000 0.469 260 Q N 0.857 120.619 119.800 -0.064 0.000 2.222 260 Q HA 0.258 4.597 4.340 -0.002 0.000 0.252 260 Q C -2.440 173.442 176.000 -0.198 0.000 0.926 260 Q CA -2.449 53.241 55.803 -0.188 0.000 0.899 260 Q CB 1.050 29.708 28.738 -0.133 0.000 1.250 260 Q HN -0.139 nan 8.270 nan 0.000 0.441 261 P HA -0.131 nan 4.420 nan 0.000 0.266 261 P C 0.292 177.592 177.300 -0.001 0.000 1.180 261 P CA 1.341 64.275 63.100 -0.276 0.000 0.765 261 P CB 0.266 31.820 31.700 -0.242 0.000 0.806 262 G N 1.782 110.642 108.800 0.100 0.000 2.147 262 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.244 262 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.244 262 G C 1.132 176.130 174.900 0.163 0.000 1.005 262 G CA 0.206 45.369 45.100 0.105 0.000 0.713 262 G HN 0.778 nan 8.290 nan 0.000 0.515 263 G N -0.240 108.697 108.800 0.228 0.000 2.394 263 G HA2 0.023 3.981 3.960 -0.002 0.000 0.215 263 G HA3 0.023 3.981 3.960 -0.002 0.000 0.215 263 G C 1.631 176.653 174.900 0.203 0.000 1.165 263 G CA 2.009 47.282 45.100 0.288 0.000 0.784 263 G HN 0.780 nan 8.290 nan 0.000 0.535 264 T N 0.639 115.268 114.554 0.125 0.000 2.996 264 T HA -0.087 4.262 4.350 -0.002 0.000 0.271 264 T C 2.008 176.706 174.700 -0.004 0.000 1.126 264 T CA 1.355 63.491 62.100 0.060 0.000 1.103 264 T CB -0.066 68.817 68.868 0.026 0.000 0.870 264 T HN 0.457 nan 8.240 nan 0.000 0.528 265 K N 0.678 121.039 120.400 -0.066 0.000 1.978 265 K HA -0.167 4.151 4.320 -0.002 0.000 0.214 265 K C 1.785 178.232 176.600 -0.254 0.000 1.049 265 K CA 1.676 57.816 56.287 -0.245 0.000 0.939 265 K CB -0.318 31.890 32.500 -0.487 0.000 0.721 265 K HN 0.380 nan 8.250 nan 0.000 0.441 266 Y N 0.923 121.236 120.300 0.023 0.000 2.352 266 Y HA -0.077 4.472 4.550 -0.002 0.000 0.292 266 Y C 2.136 178.053 175.900 0.027 0.000 1.136 266 Y CA 0.763 58.877 58.100 0.023 0.000 1.227 266 Y CB -0.251 38.229 38.460 0.033 0.000 0.991 266 Y HN 0.082 nan 8.280 nan 0.000 0.545 267 I N 0.262 120.940 120.570 0.180 0.000 2.127 267 I HA -0.315 3.854 4.170 -0.002 0.000 0.241 267 I C 2.182 178.275 176.117 -0.040 0.000 1.075 267 I CA 1.697 63.064 61.300 0.112 0.000 1.334 267 I CB -0.361 37.725 38.000 0.143 0.000 1.040 267 I HN 0.249 nan 8.210 nan 0.000 0.405 268 E N 0.280 120.459 120.200 -0.036 0.000 2.118 268 E HA -0.271 4.077 4.350 -0.002 0.000 0.195 268 E C 2.247 178.801 176.600 -0.076 0.000 0.992 268 E CA 1.166 57.525 56.400 -0.068 0.000 0.804 268 E CB -0.045 29.619 29.700 -0.059 0.000 0.741 268 E HN 0.515 nan 8.360 nan 0.000 0.458 269 Q N 0.033 119.800 119.800 -0.054 0.000 2.030 269 Q HA -0.198 4.141 4.340 -0.002 0.000 0.204 269 Q C 2.334 178.306 176.000 -0.047 0.000 0.986 269 Q CA 1.400 57.180 55.803 -0.038 0.000 0.843 269 Q CB -0.246 28.498 28.738 0.010 0.000 0.904 269 Q HN 0.265 nan 8.270 nan 0.000 0.420 270 A N 1.152 123.945 122.820 -0.044 0.000 1.883 270 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 270 A C 2.073 179.539 177.584 -0.197 0.000 1.186 270 A CA 1.360 53.347 52.037 -0.084 0.000 0.624 270 A CB -0.794 18.174 19.000 -0.053 0.000 0.822 270 A HN 0.329 nan 8.150 nan 0.000 0.444 271 I N -0.734 119.664 120.570 -0.287 0.000 2.264 271 I HA -0.283 3.886 4.170 -0.002 0.000 0.248 271 I C 2.590 178.639 176.117 -0.112 0.000 1.111 271 I CA 1.855 63.024 61.300 -0.218 0.000 1.382 271 I CB -0.297 37.602 38.000 -0.168 0.000 1.060 271 I HN 0.526 nan 8.210 nan 0.000 0.418 272 E N 1.233 121.359 120.200 -0.123 0.000 2.046 272 E HA -0.204 4.145 4.350 -0.002 0.000 0.190 272 E C 2.158 178.644 176.600 -0.189 0.000 0.982 272 E CA 0.936 57.249 56.400 -0.145 0.000 0.800 272 E CB 0.163 29.802 29.700 -0.102 0.000 0.756 272 E HN 0.427 nan 8.360 nan 0.000 0.449 273 K N 0.473 120.789 120.400 -0.140 0.000 2.063 273 K HA -0.170 4.149 4.320 -0.002 0.000 0.208 273 K C 2.319 178.794 176.600 -0.210 0.000 1.048 273 K CA 1.140 57.346 56.287 -0.135 0.000 0.928 273 K CB -0.290 32.169 32.500 -0.069 0.000 0.713 273 K HN 0.204 nan 8.250 nan 0.000 0.442 274 L N 1.681 122.776 121.223 -0.212 0.000 2.079 274 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 274 L C 2.780 179.312 176.870 -0.564 0.000 1.081 274 L CA 1.549 56.230 54.840 -0.265 0.000 0.752 274 L CB -0.634 41.413 42.059 -0.020 0.000 0.896 274 L HN 0.332 nan 8.230 nan 0.000 0.433 275 S N -0.773 114.415 115.700 -0.853 0.000 2.423 275 S HA -0.184 4.285 4.470 -0.002 0.000 0.231 275 S C 1.896 176.059 174.600 -0.728 0.000 1.014 275 S CA 0.887 58.193 58.200 -1.490 0.000 0.965 275 S CB -0.129 62.442 63.200 -1.049 0.000 0.785 275 S HN 0.266 nan 8.310 nan 0.000 0.495 276 K N 0.722 120.862 120.400 -0.434 0.000 2.305 276 K HA 0.253 4.572 4.320 -0.002 0.000 0.199 276 K C 1.621 178.093 176.600 -0.213 0.000 1.047 276 K CA 0.515 56.645 56.287 -0.262 0.000 0.976 276 K CB 0.069 32.460 32.500 -0.182 0.000 0.765 276 K HN 0.281 nan 8.250 nan 0.000 0.474 277 R N -0.875 119.465 120.500 -0.267 0.000 2.700 277 R HA 0.094 4.432 4.340 -0.002 0.000 0.377 277 R C 0.622 176.784 176.300 -0.230 0.000 1.130 277 R CA -0.034 55.934 56.100 -0.221 0.000 1.055 277 R CB 0.080 30.247 30.300 -0.222 0.000 1.387 277 R HN 0.236 nan 8.270 nan 0.000 0.580 278 H N 0.552 119.473 119.070 -0.249 0.000 2.352 278 H HA -0.097 4.458 4.556 -0.002 0.000 0.299 278 H C 1.892 177.184 175.328 -0.060 0.000 1.097 278 H CA 2.319 58.313 56.048 -0.090 0.000 1.311 278 H CB 0.322 30.119 29.762 0.059 0.000 1.377 278 H HN 0.302 nan 8.280 nan 0.000 0.504 279 A N 0.425 123.223 122.820 -0.036 0.000 1.898 279 A HA -0.153 4.166 4.320 -0.002 0.000 0.216 279 A C 2.246 179.748 177.584 -0.137 0.000 1.181 279 A CA 1.747 53.736 52.037 -0.080 0.000 0.620 279 A CB -0.424 18.572 19.000 -0.007 0.000 0.819 279 A HN 0.581 nan 8.150 nan 0.000 0.442 280 E N -0.593 119.544 120.200 -0.104 0.000 2.110 280 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 280 E C 1.876 178.408 176.600 -0.113 0.000 0.988 280 E CA 1.417 57.760 56.400 -0.095 0.000 0.804 280 E CB -0.366 29.312 29.700 -0.036 0.000 0.745 280 E HN 0.804 nan 8.360 nan 0.000 0.458 281 H N -0.231 118.624 119.070 -0.358 0.000 2.276 281 H HA -0.074 4.481 4.556 -0.002 0.000 0.301 281 H C 2.027 176.893 175.328 -0.769 0.000 1.073 281 H CA 1.006 56.676 56.048 -0.630 0.000 1.311 281 H CB 0.032 29.321 29.762 -0.788 0.000 1.379 281 H HN 0.096 nan 8.280 nan 0.000 0.494 282 I N 1.444 121.698 120.570 -0.527 0.000 2.236 282 I HA -0.326 3.843 4.170 -0.002 0.000 0.249 282 I C 2.458 178.505 176.117 -0.115 0.000 1.102 282 I CA 1.438 62.554 61.300 -0.307 0.000 1.365 282 I CB -0.791 37.033 38.000 -0.293 0.000 1.051 282 I HN 0.258 nan 8.210 nan 0.000 0.420 283 K N 0.613 120.921 120.400 -0.153 0.000 2.103 283 K HA -0.151 4.168 4.320 -0.002 0.000 0.207 283 K C 1.809 178.363 176.600 -0.077 0.000 1.048 283 K CA 0.926 57.138 56.287 -0.126 0.000 0.930 283 K CB 0.151 32.514 32.500 -0.229 0.000 0.716 283 K HN 0.225 nan 8.250 nan 0.000 0.444 284 L N -0.903 120.273 121.223 -0.077 0.000 2.226 284 L HA -0.047 4.292 4.340 -0.002 0.000 0.218 284 L C 1.025 178.085 176.870 0.315 0.000 1.162 284 L CA 0.761 55.705 54.840 0.173 0.000 2.417 284 L CB -1.073 41.075 42.059 0.147 0.000 2.139 284 L HN 0.282 nan 8.230 nan 0.000 1.037 285 Y N 0.542 120.871 120.300 0.047 0.000 4.808 285 Y HA -0.276 4.273 4.550 -0.002 0.000 0.212 285 Y C 0.882 176.814 175.900 0.053 0.000 1.003 285 Y CA 0.313 58.437 58.100 0.040 0.000 1.871 285 Y CB -1.470 37.007 38.460 0.028 0.000 1.610 285 Y HN 0.703 nan 8.280 nan 0.000 0.556 286 G N -0.129 108.796 108.800 0.207 0.000 2.906 286 G HA2 0.110 4.069 3.960 -0.002 0.000 0.686 286 G HA3 0.110 4.069 3.960 -0.002 0.000 0.686 286 G C -0.352 174.613 174.900 0.108 0.000 1.170 286 G CA -0.585 44.590 45.100 0.126 0.000 0.775 286 G HN 0.800 nan 8.290 nan 0.000 0.630 287 S N 0.711 116.458 115.700 0.079 0.000 2.603 287 S HA 0.511 4.979 4.470 -0.002 0.000 0.268 287 S C 0.719 175.316 174.600 -0.005 0.000 1.317 287 S CA 0.430 58.666 58.200 0.060 0.000 1.012 287 S CB 1.194 64.433 63.200 0.066 0.000 0.926 287 S HN 2.043 nan 8.310 nan 0.000 0.539 288 D N -0.489 119.922 120.400 0.019 0.000 2.733 288 D HA -0.229 4.410 4.640 -0.002 0.000 0.228 288 D C 0.364 176.666 176.300 0.003 0.000 1.182 288 D CA 0.936 54.946 54.000 0.017 0.000 0.620 288 D CB -1.716 39.105 40.800 0.036 0.000 1.027 288 D HN 0.551 nan 8.370 nan 0.000 0.415 289 N N 0.756 119.476 118.700 0.033 0.000 2.453 289 N HA -0.116 4.622 4.740 -0.002 0.000 0.183 289 N C 1.022 176.577 175.510 0.076 0.000 1.041 289 N CA 1.308 54.392 53.050 0.057 0.000 0.900 289 N CB -0.027 38.514 38.487 0.089 0.000 0.961 289 N HN 0.544 nan 8.380 nan 0.000 0.443 290 D N -0.080 120.365 120.400 0.075 0.000 2.221 290 D HA -0.207 4.432 4.640 -0.002 0.000 0.204 290 D C 1.385 177.736 176.300 0.085 0.000 0.982 290 D CA 1.068 55.116 54.000 0.080 0.000 0.857 290 D CB -0.683 40.162 40.800 0.076 0.000 0.934 290 D HN 0.485 nan 8.370 nan 0.000 0.475 291 M N -1.151 118.506 119.600 0.094 0.000 2.581 291 M HA 0.282 4.760 4.480 -0.002 0.000 0.224 291 M C 0.857 177.225 176.300 0.114 0.000 1.171 291 M CA -0.093 55.274 55.300 0.112 0.000 0.993 291 M CB -0.054 32.635 32.600 0.149 0.000 1.685 291 M HN -0.096 nan 8.290 nan 0.000 0.479 302 M N 2.725 122.402 119.600 0.129 0.000 2.319 302 M HA -0.008 4.471 4.480 -0.002 0.000 0.265 302 M C 1.897 178.363 176.300 0.277 0.000 1.068 302 M CA 2.117 57.525 55.300 0.181 0.000 1.118 302 M CB -1.327 31.345 32.600 0.121 0.000 1.395 302 M HN 0.916 nan 8.290 nan 0.000 0.435 303 T N -2.975 111.689 114.554 0.182 0.000 3.000 303 T HA 0.405 4.754 4.350 -0.002 0.000 0.248 303 T C 0.790 175.505 174.700 0.025 0.000 1.034 303 T CA 0.106 62.298 62.100 0.153 0.000 1.060 303 T CB 0.014 68.931 68.868 0.082 0.000 0.983 303 T HN 0.208 nan 8.240 nan 0.000 0.482 304 A N 1.411 124.211 122.820 -0.033 0.000 2.331 304 A HA 0.656 4.975 4.320 -0.002 0.000 0.283 304 A C -0.937 176.457 177.584 -0.316 0.000 1.142 304 A CA -0.703 51.257 52.037 -0.128 0.000 0.812 304 A CB 0.080 19.046 19.000 -0.056 0.000 1.074 304 A HN 0.537 nan 8.150 nan 0.000 0.497 305 F N 3.055 122.712 119.950 -0.489 0.000 2.444 305 F HA 0.593 5.119 4.527 -0.002 0.000 0.342 305 F C 0.378 176.070 175.800 -0.181 0.000 1.121 305 F CA 0.190 57.931 58.000 -0.431 0.000 0.997 305 F CB 1.566 40.284 39.000 -0.470 0.000 1.130 305 F HN 0.700 nan 8.300 nan 0.000 0.454 306 S N 3.546 118.974 115.700 -0.454 0.000 2.618 306 S HA 0.884 5.353 4.470 -0.002 0.000 0.277 306 S C -1.082 173.306 174.600 -0.352 0.000 1.138 306 S CA -0.317 57.760 58.200 -0.205 0.000 0.844 306 S CB 1.647 64.776 63.200 -0.118 0.000 1.127 306 S HN 1.019 nan 8.310 nan 0.000 0.474 307 S N -0.163 115.469 115.700 -0.112 0.000 2.579 307 S HA 0.981 5.449 4.470 -0.002 0.000 0.272 307 S C -0.243 174.335 174.600 -0.037 0.000 1.141 307 S CA -0.398 57.749 58.200 -0.088 0.000 0.843 307 S CB 1.116 64.317 63.200 0.003 0.000 1.122 307 S HN 2.211 nan 8.310 nan 0.000 0.468 308 G N 0.185 108.966 108.800 -0.033 0.000 2.411 308 G HA2 0.483 4.441 3.960 -0.002 0.000 0.295 308 G HA3 0.483 4.441 3.960 -0.002 0.000 0.295 308 G C -1.414 173.476 174.900 -0.017 0.000 1.542 308 G CA -0.509 44.578 45.100 -0.022 0.000 0.814 308 G HN 1.039 nan 8.290 nan 0.000 0.557 309 V N 1.187 121.091 119.914 -0.016 0.000 2.843 309 V HA 0.416 4.534 4.120 -0.002 0.000 0.305 309 V C 1.506 177.591 176.094 -0.014 0.000 1.065 309 V CA 0.901 63.191 62.300 -0.017 0.000 1.116 309 V CB 1.049 32.859 31.823 -0.021 0.000 0.968 309 V HN 2.529 nan 8.190 nan 0.000 0.487 310 A N 3.969 126.782 122.820 -0.011 0.000 1.999 310 A HA -0.202 4.116 4.320 -0.002 0.000 0.261 310 A C 0.356 177.937 177.584 -0.005 0.000 1.316 310 A CA 0.980 53.014 52.037 -0.004 0.000 0.752 310 A CB -1.383 17.614 19.000 -0.005 0.000 1.166 310 A HN 0.853 nan 8.150 nan 0.000 0.311 311 N N -0.007 118.690 118.700 -0.005 0.000 2.653 311 N HA 0.256 4.995 4.740 -0.002 0.000 0.261 311 N C 0.616 176.118 175.510 -0.013 0.000 1.216 311 N CA -0.551 52.491 53.050 -0.013 0.000 0.784 311 N CB 0.771 39.243 38.487 -0.024 0.000 1.327 311 N HN 0.506 nan 8.380 nan 0.000 0.539 312 R N 0.164 120.662 120.500 -0.003 0.000 2.328 312 R HA 0.116 4.454 4.340 -0.002 0.000 0.200 312 R C 1.350 177.646 176.300 -0.007 0.000 0.983 312 R CA 0.632 56.736 56.100 0.006 0.000 1.062 312 R CB 0.298 30.612 30.300 0.022 0.000 0.956 312 R HN 0.368 nan 8.270 nan 0.000 0.479 313 G N 0.010 108.797 108.800 -0.022 0.000 2.833 313 G HA2 -0.049 3.909 3.960 -0.002 0.000 0.210 313 G HA3 -0.049 3.909 3.960 -0.002 0.000 0.210 313 G C 0.410 175.280 174.900 -0.051 0.000 1.139 313 G CA -0.197 44.886 45.100 -0.028 0.000 0.771 313 G HN 0.222 nan 8.290 nan 0.000 0.535 314 S N 0.167 115.825 115.700 -0.069 0.000 2.645 314 S HA 0.429 4.898 4.470 -0.002 0.000 0.266 314 S C 1.257 175.762 174.600 -0.158 0.000 1.258 314 S CA -0.103 58.025 58.200 -0.120 0.000 0.990 314 S CB 1.764 64.893 63.200 -0.119 0.000 0.967 314 S HN -0.007 nan 8.310 nan 0.000 0.556 315 S N -0.081 115.448 115.700 -0.286 0.000 2.371 315 S HA 0.151 4.620 4.470 -0.002 0.000 0.224 315 S C 0.639 175.101 174.600 -0.231 0.000 1.029 315 S CA 0.661 58.670 58.200 -0.318 0.000 0.978 315 S CB -0.285 62.503 63.200 -0.687 0.000 0.833 315 S HN 0.561 nan 8.310 nan 0.000 0.466 316 I N 1.385 121.795 120.570 -0.266 0.000 2.465 316 I HA 0.453 4.621 4.170 -0.002 0.000 0.291 316 I C -0.109 176.000 176.117 -0.012 0.000 1.014 316 I CA -0.444 60.833 61.300 -0.038 0.000 1.093 316 I CB 1.709 39.727 38.000 0.028 0.000 1.267 316 I HN 0.087 nan 8.210 nan 0.000 0.431 317 R N 6.728 127.265 120.500 0.062 0.000 2.480 317 R HA 0.642 4.981 4.340 -0.002 0.000 0.306 317 R C -1.423 174.924 176.300 0.078 0.000 0.958 317 R CA -0.567 55.557 56.100 0.041 0.000 0.861 317 R CB 1.658 31.972 30.300 0.024 0.000 1.171 317 R HN 0.595 nan 8.270 nan 0.000 0.445 318 I N 6.484 127.074 120.570 0.032 0.000 2.304 318 I HA 0.289 4.458 4.170 -0.002 0.000 0.291 318 I C -2.016 174.073 176.117 -0.047 0.000 1.018 318 I CA -2.561 58.737 61.300 -0.003 0.000 1.260 318 I CB 1.639 39.631 38.000 -0.012 0.000 1.390 318 I HN 0.400 nan 8.210 nan 0.000 0.475 319 P HA 0.031 nan 4.420 nan 0.000 0.264 319 P C 0.654 177.904 177.300 -0.084 0.000 1.193 319 P CA -0.049 62.998 63.100 -0.088 0.000 0.763 319 P CB 0.558 32.153 31.700 -0.175 0.000 0.810 320 R N 2.434 122.909 120.500 -0.041 0.000 2.103 320 R HA -0.174 4.165 4.340 -0.002 0.000 0.242 320 R C 1.759 178.026 176.300 -0.055 0.000 1.142 320 R CA 2.375 58.452 56.100 -0.038 0.000 0.960 320 R CB -0.534 29.755 30.300 -0.017 0.000 0.858 320 R HN 0.495 nan 8.270 nan 0.000 0.439 321 S N 0.129 115.797 115.700 -0.054 0.000 2.369 321 S HA -0.182 4.287 4.470 -0.002 0.000 0.225 321 S C 2.074 176.595 174.600 -0.131 0.000 1.043 321 S CA 1.730 59.890 58.200 -0.067 0.000 1.074 321 S CB -0.682 62.498 63.200 -0.032 0.000 0.962 321 S HN 0.152 nan 8.310 nan 0.000 0.433 322 V N 2.488 122.289 119.914 -0.189 0.000 2.255 322 V HA -0.263 3.856 4.120 -0.002 0.000 0.247 322 V C 2.836 178.827 176.094 -0.171 0.000 1.051 322 V CA 1.846 63.998 62.300 -0.247 0.000 1.018 322 V CB -1.481 30.144 31.823 -0.330 0.000 0.641 322 V HN 0.595 nan 8.190 nan 0.000 0.445 323 A N 0.227 122.977 122.820 -0.116 0.000 1.859 323 A HA -0.319 4.000 4.320 -0.002 0.000 0.217 323 A C 2.481 180.030 177.584 -0.058 0.000 1.198 323 A CA 3.374 55.370 52.037 -0.069 0.000 0.629 323 A CB -1.013 17.957 19.000 -0.050 0.000 0.830 323 A HN 0.557 nan 8.150 nan 0.000 0.446 324 K N -0.255 120.109 120.400 -0.060 0.000 2.152 324 K HA -0.155 4.164 4.320 -0.002 0.000 0.206 324 K C 1.698 178.270 176.600 -0.045 0.000 1.048 324 K CA 1.963 58.224 56.287 -0.042 0.000 0.933 324 K CB -0.705 31.774 32.500 -0.035 0.000 0.721 324 K HN 0.771 nan 8.250 nan 0.000 0.447 325 E N -2.076 118.060 120.200 -0.106 0.000 2.472 325 E HA 0.198 4.547 4.350 -0.002 0.000 0.196 325 E C 1.088 177.655 176.600 -0.055 0.000 1.033 325 E CA 0.276 56.595 56.400 -0.136 0.000 0.886 325 E CB 0.434 29.919 29.700 -0.358 0.000 0.944 325 E HN 0.669 nan 8.360 nan 0.000 0.492 326 G N 1.320 110.102 108.800 -0.029 0.000 2.179 326 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.260 326 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.260 326 G C -0.145 174.893 174.900 0.231 0.000 0.977 326 G CA 1.009 46.174 45.100 0.108 0.000 0.641 326 G HN 0.336 nan 8.290 nan 0.000 0.533 327 Y N -3.395 116.921 120.300 0.027 0.000 2.656 327 Y HA 0.742 5.290 4.550 -0.003 0.000 0.334 327 Y C 0.666 176.589 175.900 0.038 0.000 1.179 327 Y CA -0.612 57.514 58.100 0.044 0.000 1.050 327 Y CB 0.873 39.363 38.460 0.051 0.000 1.308 327 Y HN 1.472 nan 8.280 nan 0.000 0.456 328 G N 0.675 109.563 108.800 0.147 0.000 2.272 328 G HA2 0.286 4.245 3.960 -0.002 0.000 0.068 328 G HA3 0.286 4.245 3.960 -0.002 0.000 0.068 328 G C -1.693 173.329 174.900 0.204 0.000 1.073 328 G CA 0.023 45.187 45.100 0.106 0.000 1.154 328 G HN 1.510 nan 8.290 nan 0.000 0.429 329 Y N -0.586 119.773 120.300 0.099 0.000 2.689 329 Y HA 0.844 5.393 4.550 -0.002 0.000 0.333 329 Y C -0.710 175.293 175.900 0.171 0.000 1.190 329 Y CA -1.943 56.210 58.100 0.089 0.000 1.063 329 Y CB 0.940 39.403 38.460 0.005 0.000 1.294 329 Y HN 1.132 nan 8.280 nan 0.000 0.466 330 F N -0.799 119.290 119.950 0.231 0.000 2.579 330 F HA 0.727 5.253 4.527 -0.002 0.000 0.324 330 F C -0.734 175.248 175.800 0.302 0.000 1.058 330 F CA -1.325 56.764 58.000 0.148 0.000 0.944 330 F CB 2.112 41.179 39.000 0.112 0.000 1.245 330 F HN 0.681 nan 8.300 nan 0.000 0.477 331 E N 1.726 122.138 120.200 0.353 0.000 2.092 331 E HA 0.108 4.457 4.350 -0.002 0.000 0.271 331 E C -1.541 175.198 176.600 0.231 0.000 0.919 331 E CA -0.679 55.864 56.400 0.239 0.000 0.760 331 E CB 0.735 30.559 29.700 0.208 0.000 1.106 331 E HN 0.675 nan 8.360 nan 0.000 0.408 332 D N 4.400 124.935 120.400 0.226 0.000 2.352 332 D HA 0.062 4.700 4.640 -0.002 0.000 0.245 332 D C 0.419 176.719 176.300 0.001 0.000 1.224 332 D CA -0.102 54.031 54.000 0.220 0.000 0.879 332 D CB 0.596 41.615 40.800 0.366 0.000 1.057 332 D HN 0.498 nan 8.370 nan 0.000 0.491 333 R N 3.134 123.551 120.500 -0.139 0.000 2.320 333 R HA 0.145 4.484 4.340 -0.002 0.000 0.211 333 R C 1.469 177.674 176.300 -0.159 0.000 0.931 333 R CA -0.072 55.739 56.100 -0.482 0.000 1.071 333 R CB 0.518 30.485 30.300 -0.554 0.000 1.025 333 R HN 0.305 nan 8.270 nan 0.000 0.495 334 R N 1.028 121.556 120.500 0.048 0.000 2.075 334 R HA 0.041 4.379 4.340 -0.002 0.000 0.226 334 R C -1.561 174.831 176.300 0.153 0.000 1.114 334 R CA 0.230 56.451 56.100 0.202 0.000 0.972 334 R CB -1.260 29.312 30.300 0.452 0.000 0.869 334 R HN 0.148 nan 8.270 nan 0.000 0.437 335 P HA 0.025 nan 4.420 nan 0.000 0.268 335 P C -0.870 176.391 177.300 -0.064 0.000 1.204 335 P CA 0.271 63.165 63.100 -0.344 0.000 0.768 335 P CB 1.021 32.320 31.700 -0.668 0.000 0.842 336 A N 2.547 125.360 122.820 -0.011 0.000 2.287 336 A HA 0.258 4.576 4.320 -0.002 0.000 0.273 336 A C 1.962 179.547 177.584 0.002 0.000 1.091 336 A CA 0.213 52.265 52.037 0.026 0.000 0.817 336 A CB -0.188 18.835 19.000 0.037 0.000 1.069 336 A HN 0.507 nan 8.150 nan 0.000 0.492 337 S N 0.568 116.293 115.700 0.042 0.000 2.407 337 S HA -0.212 4.256 4.470 -0.002 0.000 0.235 337 S C 1.342 175.990 174.600 0.080 0.000 1.036 337 S CA 2.075 60.328 58.200 0.088 0.000 1.013 337 S CB -0.670 62.628 63.200 0.162 0.000 0.820 337 S HN 0.918 nan 8.310 nan 0.000 0.476 338 N N 0.759 119.488 118.700 0.047 0.000 2.313 338 N HA 0.104 4.842 4.740 -0.002 0.000 0.207 338 N C 0.073 175.546 175.510 -0.063 0.000 1.141 338 N CA -0.297 52.758 53.050 0.008 0.000 0.830 338 N CB -0.704 37.813 38.487 0.051 0.000 1.008 338 N HN 0.350 nan 8.380 nan 0.000 0.481 339 I N 1.446 121.958 120.570 -0.097 0.000 2.836 339 I HA 0.063 4.231 4.170 -0.002 0.000 0.285 339 I C -0.040 175.986 176.117 -0.152 0.000 1.174 339 I CA -1.038 60.211 61.300 -0.084 0.000 1.405 339 I CB 0.471 38.391 38.000 -0.133 0.000 1.385 339 I HN 0.086 nan 8.210 nan 0.000 0.594 340 D N 8.880 129.285 120.400 0.009 0.000 2.339 340 D HA 0.222 4.861 4.640 -0.002 0.000 0.241 340 D C -1.736 174.550 176.300 -0.022 0.000 1.183 340 D CA -2.176 51.873 54.000 0.082 0.000 0.859 340 D CB 1.355 42.401 40.800 0.411 0.000 1.067 340 D HN 0.295 nan 8.370 nan 0.000 0.484 341 P HA -0.229 nan 4.420 nan 0.000 0.216 341 P C 1.000 178.249 177.300 -0.085 0.000 1.150 341 P CA 1.162 64.079 63.100 -0.304 0.000 0.843 341 P CB 0.080 31.459 31.700 -0.535 0.000 0.787 342 Y N -0.000 120.418 120.300 0.198 0.000 2.128 342 Y HA -0.146 4.403 4.550 -0.002 0.000 0.284 342 Y C 2.796 178.813 175.900 0.194 0.000 1.154 342 Y CA 0.737 58.992 58.100 0.258 0.000 1.149 342 Y CB -1.676 36.994 38.460 0.351 0.000 0.976 342 Y HN -0.147 nan 8.280 nan 0.000 0.505 343 L N -1.507 119.930 121.223 0.356 0.000 2.027 343 L HA -0.189 4.150 4.340 -0.002 0.000 0.206 343 L C 2.348 179.292 176.870 0.123 0.000 1.074 343 L CA 0.932 55.914 54.840 0.236 0.000 0.745 343 L CB -0.879 41.359 42.059 0.298 0.000 0.898 343 L HN 0.080 nan 8.230 nan 0.000 0.433 344 V N 0.182 120.136 119.914 0.066 0.000 2.237 344 V HA -0.293 3.826 4.120 -0.002 0.000 0.245 344 V C 2.789 178.846 176.094 -0.063 0.000 1.046 344 V CA 2.515 64.809 62.300 -0.009 0.000 1.007 344 V CB -0.807 30.909 31.823 -0.180 0.000 0.638 344 V HN 0.675 nan 8.190 nan 0.000 0.445 345 T N -1.667 112.775 114.554 -0.186 0.000 2.833 345 T HA -0.092 4.256 4.350 -0.002 0.000 0.269 345 T C 1.921 176.661 174.700 0.066 0.000 1.054 345 T CA 1.501 63.358 62.100 -0.404 0.000 1.135 345 T CB -0.869 67.535 68.868 -0.774 0.000 0.869 345 T HN 0.487 nan 8.240 nan 0.000 0.466 346 G N 1.422 110.263 108.800 0.068 0.000 2.453 346 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.215 346 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.215 346 G C 1.485 176.343 174.900 -0.071 0.000 1.201 346 G CA 0.709 45.748 45.100 -0.102 0.000 0.784 346 G HN 0.541 nan 8.290 nan 0.000 0.545 347 I N 0.107 120.655 120.570 -0.037 0.000 2.614 347 I HA -0.067 4.101 4.170 -0.002 0.000 0.258 347 I C 2.598 178.733 176.117 0.030 0.000 1.189 347 I CA 1.067 62.329 61.300 -0.063 0.000 1.462 347 I CB 0.046 37.919 38.000 -0.212 0.000 1.092 347 I HN 0.284 nan 8.210 nan 0.000 0.442 348 M N 0.102 119.767 119.600 0.110 0.000 2.086 348 M HA -0.261 4.217 4.480 -0.002 0.000 0.261 348 M C 2.525 179.029 176.300 0.341 0.000 1.067 348 M CA 2.122 57.635 55.300 0.354 0.000 1.116 348 M CB -0.779 32.101 32.600 0.466 0.000 1.348 348 M HN 0.454 nan 8.290 nan 0.000 0.407 349 C N 0.578 120.057 119.300 0.298 0.000 2.432 349 C HA -0.182 4.277 4.460 -0.002 0.000 0.277 349 C C 2.660 177.651 174.990 0.002 0.000 1.249 349 C CA 1.869 60.991 59.018 0.173 0.000 1.725 349 C CB -1.325 26.491 27.740 0.126 0.000 2.028 349 C HN 0.800 nan 8.230 nan 0.000 0.477 350 E N 0.113 120.320 120.200 0.012 0.000 2.065 350 E HA -0.308 4.040 4.350 -0.002 0.000 0.201 350 E C 2.017 178.646 176.600 0.047 0.000 1.016 350 E CA 2.647 59.060 56.400 0.022 0.000 0.818 350 E CB -0.411 29.306 29.700 0.028 0.000 0.749 350 E HN 0.800 nan 8.360 nan 0.000 0.453 351 T N -2.190 112.438 114.554 0.123 0.000 3.035 351 T HA 0.071 4.420 4.350 -0.002 0.000 0.259 351 T C 1.840 176.585 174.700 0.074 0.000 1.078 351 T CA 0.755 62.919 62.100 0.107 0.000 1.132 351 T CB 0.195 69.152 68.868 0.148 0.000 0.900 351 T HN 0.076 nan 8.240 nan 0.000 0.480 352 V N 0.391 120.372 119.914 0.111 0.000 2.535 352 V HA 0.029 4.148 4.120 -0.002 0.000 0.246 352 V C 2.764 178.866 176.094 0.013 0.000 1.045 352 V CA 1.230 63.592 62.300 0.104 0.000 1.058 352 V CB -0.301 31.656 31.823 0.223 0.000 0.689 352 V HN 0.645 nan 8.190 nan 0.000 0.461 353 C N -0.465 118.766 119.300 -0.115 0.000 2.611 353 C HA 0.632 5.091 4.460 -0.002 0.000 0.282 353 C C 1.170 175.996 174.990 -0.274 0.000 1.321 353 C CA 0.254 59.078 59.018 -0.324 0.000 1.747 353 C CB -0.464 26.817 27.740 -0.766 0.000 2.124 353 C HN 0.745 nan 8.230 nan 0.000 0.531 354 G N 0.235 108.941 108.800 -0.158 0.000 2.653 354 G HA2 0.458 4.417 3.960 -0.002 0.000 0.656 354 G HA3 0.458 4.417 3.960 -0.002 0.000 0.656 354 G C -0.525 174.483 174.900 0.180 0.000 1.419 354 G CA -0.427 44.721 45.100 0.080 0.000 0.862 354 G HN 0.610 nan 8.290 nan 0.000 0.639 355 A N 0.968 123.858 122.820 0.116 0.000 2.387 355 A HA 0.780 5.098 4.320 -0.002 0.000 0.251 355 A C 0.591 178.241 177.584 0.111 0.000 1.113 355 A CA 0.465 52.561 52.037 0.098 0.000 0.794 355 A CB 0.224 19.255 19.000 0.052 0.000 1.069 355 A HN 1.418 nan 8.150 nan 0.000 0.506 356 I N -0.621 119.988 120.570 0.065 0.000 2.722 356 I HA 0.222 4.390 4.170 -0.002 0.000 0.295 356 I C 0.246 176.375 176.117 0.019 0.000 1.161 356 I CA -0.600 60.721 61.300 0.035 0.000 1.032 356 I CB 2.336 40.348 38.000 0.020 0.000 1.244 356 I HN 0.896 nan 8.210 nan 0.000 0.421 357 D N 2.755 123.162 120.400 0.011 0.000 2.317 357 D HA -0.151 4.487 4.640 -0.002 0.000 0.211 357 D C 1.100 177.405 176.300 0.008 0.000 0.966 357 D CA 0.875 54.880 54.000 0.009 0.000 0.876 357 D CB -0.039 40.765 40.800 0.007 0.000 0.927 357 D HN 0.564 nan 8.370 nan 0.000 0.519 358 N N 1.140 119.843 118.700 0.005 0.000 2.409 358 N HA -0.019 4.720 4.740 -0.002 0.000 0.179 358 N C -0.284 175.230 175.510 0.006 0.000 1.032 358 N CA 0.720 53.773 53.050 0.005 0.000 0.898 358 N CB 0.332 38.817 38.487 -0.003 0.000 0.971 358 N HN 0.274 nan 8.380 nan 0.000 0.441 359 A N -0.863 121.959 122.820 0.004 0.000 2.574 359 A HA 0.458 4.776 4.320 -0.002 0.000 0.297 359 A C -1.976 175.608 177.584 0.001 0.000 1.062 359 A CA -0.759 51.279 52.037 0.001 0.000 0.686 359 A CB 1.283 20.274 19.000 -0.016 0.000 1.285 359 A HN 0.160 nan 8.150 nan 0.000 0.403 360 D N 2.579 122.979 120.400 -0.001 0.000 2.473 360 D HA 0.381 5.020 4.640 -0.002 0.000 0.253 360 D C 0.869 177.159 176.300 -0.017 0.000 1.233 360 D CA -0.531 53.464 54.000 -0.007 0.000 0.908 360 D CB 0.881 41.677 40.800 -0.007 0.000 1.170 360 D HN 0.258 nan 8.370 nan 0.000 0.558 361 M N 1.525 121.110 119.600 -0.025 0.000 2.065 361 M HA -0.143 4.335 4.480 -0.002 0.000 0.259 361 M C 2.143 178.409 176.300 -0.056 0.000 1.069 361 M CA 1.544 56.824 55.300 -0.034 0.000 1.110 361 M CB -1.504 31.072 32.600 -0.040 0.000 1.328 361 M HN 0.563 nan 8.290 nan 0.000 0.405 362 T N -0.258 114.242 114.554 -0.090 0.000 2.788 362 T HA -0.155 4.194 4.350 -0.002 0.000 0.268 362 T C 1.875 176.486 174.700 -0.149 0.000 1.044 362 T CA 1.440 63.431 62.100 -0.181 0.000 1.139 362 T CB 0.032 68.799 68.868 -0.169 0.000 0.867 362 T HN 0.378 nan 8.240 nan 0.000 0.454 363 K N 0.486 120.850 120.400 -0.061 0.000 2.097 363 K HA -0.036 4.283 4.320 -0.002 0.000 0.206 363 K C 1.185 177.810 176.600 0.042 0.000 1.049 363 K CA 0.914 57.194 56.287 -0.012 0.000 0.933 363 K CB -0.206 32.291 32.500 -0.004 0.000 0.717 363 K HN 0.383 nan 8.250 nan 0.000 0.442 364 E N 0.744 120.958 120.200 0.024 0.000 1.943 364 E HA -0.117 4.232 4.350 -0.002 0.000 0.254 364 E C -1.306 175.365 176.600 0.117 0.000 1.239 364 E CA 0.505 56.905 56.400 0.000 0.000 1.027 364 E CB -0.539 29.125 29.700 -0.060 0.000 1.087 364 E HN 0.036 nan 8.360 nan 0.000 0.437 365 F N 2.689 122.534 119.950 -0.176 0.000 3.271 365 F HA 0.111 4.637 4.527 -0.002 0.000 0.432 365 F C -0.635 175.112 175.800 -0.088 0.000 1.038 365 F CA -0.592 57.329 58.000 -0.131 0.000 1.301 365 F CB 0.268 39.218 39.000 -0.083 0.000 2.756 365 F HN 0.372 nan 8.300 nan 0.000 0.651 366 E N 0.000 120.155 120.200 -0.075 0.000 2.725 366 E HA 0.000 4.349 4.350 -0.002 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 -0.072 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440