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 1rxv_1_A DATA FIRST_RESID 4 DATA SEQUENCE DIGDLFEREE VELEYFSGKK IAVDAFNTLY QFISIIRQPD GTPLKDSQGR DATA SEQUENCE ITSHLSGILY RVSNMVEVGI RPVFVFDGEP PEFKKAEIEE RKKRRAEAEE DATA SEQUENCE MWIAALQAGD KDAKKYAQAA GRVDEYIVDS AKTLLSYMGI PFVDAPSEGE DATA SEQUENCE AQAAYMAAKG DVEYTGSQDY DSLLFGSPRL ARNLAIXXXX XXXXXXXXXX DATA SEQUENCE XKPEIIILES NLKRLGLTRE QLIDIAILVG TDYNEGVKGV GVKKALNYIK DATA SEQUENCE TYGDIFRALK ALKVNIDHVE EIRNFFLNPP VTDDYRIEFR EPDFEKAIEF DATA SEQUENCE LCEEHDFSRE RVEKALEKLK 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.247 176.300 -0.088 0.000 2.045 4 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 4 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 5 I N 2.191 122.705 120.570 -0.094 0.000 2.530 5 I HA -0.028 4.143 4.170 0.001 0.000 0.257 5 I C 2.067 178.005 176.117 -0.299 0.000 1.179 5 I CA 2.253 63.460 61.300 -0.155 0.000 1.440 5 I CB -0.419 37.545 38.000 -0.059 0.000 1.087 5 I HN 0.175 nan 8.210 nan 0.000 0.440 6 G N -0.248 108.233 108.800 -0.531 0.000 2.450 6 G HA2 -0.257 3.704 3.960 0.001 0.000 0.220 6 G HA3 -0.257 3.704 3.960 0.001 0.000 0.220 6 G C 1.348 176.102 174.900 -0.243 0.000 1.130 6 G CA 0.876 45.477 45.100 -0.831 0.000 0.760 6 G HN 0.392 nan 8.290 nan 0.000 0.557 7 D N 0.344 120.641 120.400 -0.173 0.000 2.311 7 D HA -0.057 4.583 4.640 0.001 0.000 0.212 7 D C 2.329 178.540 176.300 -0.148 0.000 0.972 7 D CA 0.404 54.339 54.000 -0.108 0.000 0.887 7 D CB -0.016 40.734 40.800 -0.085 0.000 0.915 7 D HN 0.335 nan 8.370 nan 0.000 0.497 8 L N -0.704 120.352 121.223 -0.279 0.000 2.418 8 L HA 0.051 4.392 4.340 0.001 0.000 0.218 8 L C 0.363 176.981 176.870 -0.420 0.000 1.125 8 L CA 0.025 54.636 54.840 -0.382 0.000 0.835 8 L CB 0.031 41.761 42.059 -0.549 0.000 0.953 8 L HN -0.137 nan 8.230 nan 0.000 0.454 9 F N 0.031 119.906 119.950 -0.126 0.000 2.375 9 F HA 0.278 4.805 4.527 0.001 0.000 0.333 9 F C 0.588 176.376 175.800 -0.021 0.000 1.104 9 F CA -0.560 57.403 58.000 -0.063 0.000 1.149 9 F CB 0.739 39.711 39.000 -0.048 0.000 1.190 9 F HN -0.183 nan 8.300 nan 0.000 0.533 10 E N 1.617 121.946 120.200 0.215 0.000 2.171 10 E HA 0.558 4.908 4.350 0.001 0.000 0.271 10 E C -1.014 175.669 176.600 0.139 0.000 0.916 10 E CA -0.878 55.598 56.400 0.127 0.000 0.774 10 E CB 1.119 30.866 29.700 0.077 0.000 1.128 10 E HN 0.480 nan 8.360 nan 0.000 0.403 11 R N 1.964 122.526 120.500 0.104 0.000 2.873 11 R HA 0.535 4.876 4.340 0.001 0.000 0.264 11 R C -1.084 175.241 176.300 0.041 0.000 1.026 11 R CA -0.931 55.219 56.100 0.083 0.000 1.002 11 R CB 1.018 31.371 30.300 0.089 0.000 1.174 11 R HN 0.245 nan 8.270 nan 0.000 0.488 12 E N 0.596 120.805 120.200 0.015 0.000 2.155 12 E HA 0.211 4.561 4.350 0.001 0.000 0.264 12 E C -1.223 175.336 176.600 -0.068 0.000 0.886 12 E CA -0.497 55.884 56.400 -0.031 0.000 0.752 12 E CB 1.573 31.241 29.700 -0.053 0.000 1.133 12 E HN 0.378 nan 8.360 nan 0.000 0.414 13 E N 1.748 121.912 120.200 -0.060 0.000 2.338 13 E HA 0.358 4.709 4.350 0.001 0.000 0.272 13 E C -0.507 176.016 176.600 -0.128 0.000 1.029 13 E CA -0.418 55.943 56.400 -0.065 0.000 0.872 13 E CB 0.760 30.440 29.700 -0.033 0.000 1.015 13 E HN 0.360 nan 8.360 nan 0.000 0.417 14 V N 0.189 120.018 119.914 -0.141 0.000 3.181 14 V HA 0.509 4.629 4.120 0.001 0.000 0.308 14 V C -0.737 175.314 176.094 -0.073 0.000 1.214 14 V CA -1.124 61.054 62.300 -0.203 0.000 1.053 14 V CB 1.984 33.482 31.823 -0.541 0.000 1.069 14 V HN 0.465 nan 8.190 nan 0.000 0.441 15 E N 0.736 120.914 120.200 -0.038 0.000 2.283 15 E HA 0.370 4.720 4.350 0.001 0.000 0.267 15 E C 0.552 177.208 176.600 0.093 0.000 1.045 15 E CA -0.599 55.819 56.400 0.031 0.000 0.884 15 E CB 1.927 31.645 29.700 0.030 0.000 1.106 15 E HN 0.764 nan 8.360 nan 0.000 0.408 16 L N 2.227 123.528 121.223 0.131 0.000 2.079 16 L HA -0.220 4.121 4.340 0.001 0.000 0.210 16 L C 2.028 179.028 176.870 0.215 0.000 1.081 16 L CA 2.139 57.110 54.840 0.217 0.000 0.752 16 L CB -0.550 41.599 42.059 0.150 0.000 0.896 16 L HN 0.651 nan 8.230 nan 0.000 0.433 17 E N -1.970 118.301 120.200 0.117 0.000 2.267 17 E HA -0.345 4.006 4.350 0.001 0.000 0.197 17 E C 2.099 178.713 176.600 0.022 0.000 0.998 17 E CA 1.420 57.863 56.400 0.072 0.000 0.830 17 E CB -1.096 28.628 29.700 0.040 0.000 0.751 17 E HN 0.659 nan 8.360 nan 0.000 0.491 18 Y N 0.964 121.175 120.300 -0.149 0.000 2.298 18 Y HA -0.214 4.336 4.550 0.000 0.000 0.287 18 Y C 0.985 176.623 175.900 -0.438 0.000 1.164 18 Y CA 1.496 59.384 58.100 -0.353 0.000 1.229 18 Y CB -0.127 37.975 38.460 -0.596 0.000 0.977 18 Y HN 0.015 nan 8.280 nan 0.000 0.538 19 F N -0.635 119.257 119.950 -0.097 0.000 2.732 19 F HA 0.220 4.747 4.527 0.001 0.000 0.303 19 F C 1.402 177.126 175.800 -0.127 0.000 1.110 19 F CA 0.159 58.062 58.000 -0.163 0.000 1.355 19 F CB -0.491 38.469 39.000 -0.067 0.000 1.081 19 F HN -0.223 nan 8.300 nan 0.000 0.565 20 S N 0.340 116.040 115.700 -0.000 0.000 2.563 20 S HA 0.295 4.766 4.470 0.001 0.000 0.294 20 S C 1.408 175.986 174.600 -0.037 0.000 1.279 20 S CA 0.906 59.100 58.200 -0.009 0.000 1.069 20 S CB -0.006 63.176 63.200 -0.030 0.000 0.828 20 S HN 0.850 nan 8.310 nan 0.000 0.497 21 G N 4.012 112.796 108.800 -0.027 0.000 2.189 21 G HA2 -0.250 3.711 3.960 0.001 0.000 0.267 21 G HA3 -0.250 3.711 3.960 0.001 0.000 0.267 21 G C -0.032 174.858 174.900 -0.017 0.000 0.975 21 G CA 0.658 45.733 45.100 -0.042 0.000 0.644 21 G HN 0.701 nan 8.290 nan 0.000 0.537 22 K N 0.442 120.858 120.400 0.027 0.000 2.138 22 K HA 0.474 4.795 4.320 0.001 0.000 0.263 22 K C 0.166 176.834 176.600 0.114 0.000 0.965 22 K CA -0.655 55.687 56.287 0.092 0.000 0.868 22 K CB 1.382 33.987 32.500 0.174 0.000 1.083 22 K HN 0.105 nan 8.250 nan 0.000 0.443 23 K N 2.664 123.144 120.400 0.133 0.000 2.205 23 K HA 0.397 4.718 4.320 0.001 0.000 0.279 23 K C -0.295 176.402 176.600 0.162 0.000 1.027 23 K CA -0.272 56.108 56.287 0.156 0.000 0.932 23 K CB 0.787 33.388 32.500 0.169 0.000 1.032 23 K HN 0.415 nan 8.250 nan 0.000 0.466 24 I N 1.753 122.397 120.570 0.124 0.000 2.466 24 I HA 0.250 4.421 4.170 0.001 0.000 0.289 24 I C -0.385 175.736 176.117 0.007 0.000 1.026 24 I CA -0.957 60.377 61.300 0.057 0.000 1.078 24 I CB 2.065 40.029 38.000 -0.060 0.000 1.249 24 I HN 0.583 nan 8.210 nan 0.000 0.429 25 A N 6.836 129.648 122.820 -0.014 0.000 2.391 25 A HA 0.548 4.868 4.320 0.001 0.000 0.316 25 A C -0.254 177.234 177.584 -0.160 0.000 1.381 25 A CA -0.339 51.657 52.037 -0.067 0.000 0.998 25 A CB -0.006 18.965 19.000 -0.049 0.000 1.147 25 A HN 0.470 nan 8.150 nan 0.000 0.545 26 V N 3.759 123.493 119.914 -0.299 0.000 2.461 26 V HA 0.073 4.193 4.120 0.001 0.000 0.275 26 V C 0.604 176.421 176.094 -0.462 0.000 1.047 26 V CA -0.563 61.450 62.300 -0.479 0.000 0.955 26 V CB 1.363 32.647 31.823 -0.899 0.000 0.988 26 V HN 0.886 nan 8.190 nan 0.000 0.471 27 D N 4.318 124.522 120.400 -0.327 0.000 2.342 27 D HA 0.162 4.803 4.640 0.001 0.000 0.260 27 D C 1.045 177.154 176.300 -0.318 0.000 1.278 27 D CA 0.381 54.235 54.000 -0.243 0.000 0.910 27 D CB 1.683 42.413 40.800 -0.117 0.000 1.079 27 D HN 0.645 nan 8.370 nan 0.000 0.496 28 A N 4.941 127.524 122.820 -0.394 0.000 1.865 28 A HA -0.251 4.069 4.320 0.001 0.000 0.217 28 A C 1.868 179.296 177.584 -0.259 0.000 1.191 28 A CA 1.104 52.877 52.037 -0.440 0.000 0.623 28 A CB -0.814 17.424 19.000 -1.269 0.000 0.826 28 A HN 0.753 nan 8.150 nan 0.000 0.444 29 F N 1.597 121.385 119.950 -0.270 0.000 2.065 29 F HA -0.272 4.256 4.527 0.001 0.000 0.298 29 F C 2.173 177.921 175.800 -0.087 0.000 1.112 29 F CA 2.365 60.290 58.000 -0.125 0.000 1.212 29 F CB -0.432 38.515 39.000 -0.089 0.000 0.975 29 F HN 0.369 nan 8.300 nan 0.000 0.476 30 N N -0.346 118.205 118.700 -0.249 0.000 2.166 30 N HA -0.174 4.566 4.740 0.001 0.000 0.186 30 N C 1.648 176.943 175.510 -0.359 0.000 1.019 30 N CA 2.044 54.901 53.050 -0.322 0.000 0.856 30 N CB -0.291 38.137 38.487 -0.098 0.000 0.993 30 N HN 0.405 nan 8.380 nan 0.000 0.426 31 T N 1.877 116.203 114.554 -0.380 0.000 2.701 31 T HA -0.011 4.340 4.350 0.001 0.000 0.263 31 T C 2.099 176.373 174.700 -0.710 0.000 1.040 31 T CA 0.894 62.669 62.100 -0.543 0.000 1.147 31 T CB -0.202 68.385 68.868 -0.468 0.000 0.865 31 T HN 0.179 nan 8.240 nan 0.000 0.426 32 L N -0.347 120.627 121.223 -0.414 0.000 2.131 32 L HA -0.085 4.255 4.340 0.001 0.000 0.210 32 L C 2.401 179.117 176.870 -0.256 0.000 1.092 32 L CA 1.368 56.074 54.840 -0.223 0.000 0.759 32 L CB -0.655 41.365 42.059 -0.066 0.000 0.903 32 L HN 0.237 nan 8.230 nan 0.000 0.435 33 Y N 0.909 120.920 120.300 -0.483 0.000 2.181 33 Y HA -0.257 4.293 4.550 0.001 0.000 0.288 33 Y C 2.811 178.545 175.900 -0.276 0.000 1.146 33 Y CA 1.524 59.361 58.100 -0.439 0.000 1.164 33 Y CB -0.059 37.987 38.460 -0.689 0.000 0.982 33 Y HN 0.172 nan 8.280 nan 0.000 0.515 34 Q N -0.880 118.727 119.800 -0.321 0.000 2.079 34 Q HA -0.148 4.192 4.340 0.001 0.000 0.200 34 Q C 2.164 178.088 176.000 -0.127 0.000 0.974 34 Q CA 1.332 56.985 55.803 -0.250 0.000 0.840 34 Q CB -0.708 27.892 28.738 -0.230 0.000 0.898 34 Q HN 0.461 nan 8.270 nan 0.000 0.430 35 F N 0.781 120.658 119.950 -0.120 0.000 2.102 35 F HA -0.143 4.384 4.527 0.001 0.000 0.298 35 F C 2.368 178.104 175.800 -0.106 0.000 1.105 35 F CA 0.354 58.314 58.000 -0.067 0.000 1.239 35 F CB -1.084 37.921 39.000 0.008 0.000 0.991 35 F HN -0.005 nan 8.300 nan 0.000 0.474 36 I N -0.883 119.698 120.570 0.018 0.000 2.286 36 I HA -0.286 3.885 4.170 0.001 0.000 0.248 36 I C 2.649 178.643 176.117 -0.204 0.000 1.115 36 I CA 1.489 62.731 61.300 -0.095 0.000 1.392 36 I CB -0.564 37.328 38.000 -0.180 0.000 1.065 36 I HN 0.082 nan 8.210 nan 0.000 0.418 37 S N 0.129 115.630 115.700 -0.333 0.000 2.377 37 S HA -0.034 4.437 4.470 0.001 0.000 0.223 37 S C 2.046 176.549 174.600 -0.162 0.000 1.030 37 S CA 0.757 58.768 58.200 -0.315 0.000 0.970 37 S CB -0.032 62.908 63.200 -0.432 0.000 0.830 37 S HN 0.219 nan 8.310 nan 0.000 0.473 38 I N 1.885 122.402 120.570 -0.090 0.000 2.162 38 I HA 0.035 4.205 4.170 0.001 0.000 0.238 38 I C 0.971 177.075 176.117 -0.021 0.000 1.076 38 I CA 1.003 62.285 61.300 -0.031 0.000 1.353 38 I CB -1.030 36.991 38.000 0.035 0.000 1.063 38 I HN 0.246 nan 8.210 nan 0.000 0.408 39 I N 2.912 123.484 120.570 0.004 0.000 2.501 39 I HA -0.001 4.169 4.170 0.001 0.000 0.305 39 I C 0.209 176.314 176.117 -0.020 0.000 1.197 39 I CA 0.471 61.769 61.300 -0.004 0.000 1.793 39 I CB -0.635 37.371 38.000 0.010 0.000 1.521 39 I HN 0.152 nan 8.210 nan 0.000 0.843 40 R N 3.511 123.992 120.500 -0.033 0.000 2.725 40 R HA 0.451 4.792 4.340 0.001 0.000 0.277 40 R C -0.672 175.618 176.300 -0.016 0.000 0.987 40 R CA -0.906 55.173 56.100 -0.035 0.000 0.901 40 R CB 2.133 32.384 30.300 -0.080 0.000 1.207 40 R HN 0.387 nan 8.270 nan 0.000 0.463 41 Q N 2.553 122.358 119.800 0.008 0.000 2.471 41 Q HA 0.093 4.434 4.340 0.001 0.000 0.223 41 Q C -1.317 174.701 176.000 0.030 0.000 1.045 41 Q CA -1.484 54.331 55.803 0.021 0.000 0.956 41 Q CB 0.567 29.330 28.738 0.042 0.000 1.249 41 Q HN 0.334 nan 8.270 nan 0.000 0.549 42 P HA -0.233 nan 4.420 nan 0.000 0.217 42 P C 0.247 177.588 177.300 0.068 0.000 1.148 42 P CA 1.700 64.821 63.100 0.034 0.000 0.828 42 P CB 0.112 31.828 31.700 0.027 0.000 0.783 43 D N -1.895 118.571 120.400 0.110 0.000 2.349 43 D HA 0.094 4.734 4.640 0.001 0.000 0.215 43 D C 1.543 178.034 176.300 0.318 0.000 1.016 43 D CA 0.833 54.949 54.000 0.194 0.000 0.870 43 D CB -0.608 40.303 40.800 0.184 0.000 0.917 43 D HN 0.304 nan 8.370 nan 0.000 0.524 44 G N -0.697 108.206 108.800 0.171 0.000 2.238 44 G HA2 -0.237 3.724 3.960 0.001 0.000 0.217 44 G HA3 -0.237 3.724 3.960 0.001 0.000 0.217 44 G C 0.428 175.339 174.900 0.019 0.000 0.996 44 G CA 0.043 45.149 45.100 0.010 0.000 0.632 44 G HN 0.407 nan 8.290 nan 0.000 0.503 45 T N 4.944 119.671 114.554 0.288 0.000 2.871 45 T HA 0.431 4.781 4.350 0.001 0.000 0.296 45 T C -1.488 173.273 174.700 0.102 0.000 0.998 45 T CA 0.507 62.781 62.100 0.290 0.000 1.162 45 T CB 1.691 70.712 68.868 0.254 0.000 0.947 45 T HN 0.411 nan 8.240 nan 0.000 0.536 46 P HA 0.289 nan 4.420 nan 0.000 0.279 46 P C -0.279 177.049 177.300 0.047 0.000 1.276 46 P CA -0.741 62.377 63.100 0.030 0.000 0.801 46 P CB 0.882 32.595 31.700 0.021 0.000 1.127 47 L N 0.690 121.932 121.223 0.032 0.000 2.380 47 L HA 0.262 4.602 4.340 0.001 0.000 0.273 47 L C 0.974 177.874 176.870 0.050 0.000 1.138 47 L CA 0.392 55.239 54.840 0.011 0.000 0.832 47 L CB -0.095 41.947 42.059 -0.028 0.000 1.124 47 L HN 0.352 nan 8.230 nan 0.000 0.454 48 K N 1.366 121.789 120.400 0.038 0.000 2.508 48 K HA 0.324 4.644 4.320 0.001 0.000 0.260 48 K C -1.326 175.311 176.600 0.061 0.000 0.949 48 K CA -0.978 55.354 56.287 0.074 0.000 0.834 48 K CB 2.290 34.835 32.500 0.076 0.000 1.365 48 K HN 0.570 nan 8.250 nan 0.000 0.437 49 D N -0.310 120.158 120.400 0.113 0.000 2.423 49 D HA 0.010 4.651 4.640 0.001 0.000 0.255 49 D C 1.012 177.347 176.300 0.059 0.000 1.174 49 D CA -0.458 53.607 54.000 0.109 0.000 1.008 49 D CB 0.712 41.639 40.800 0.212 0.000 1.101 49 D HN 0.416 nan 8.370 nan 0.000 0.516 50 S N -0.343 115.378 115.700 0.036 0.000 2.420 50 S HA -0.322 4.149 4.470 0.001 0.000 0.237 50 S C 1.458 176.066 174.600 0.012 0.000 1.023 50 S CA 1.214 59.423 58.200 0.016 0.000 0.991 50 S CB -0.586 62.617 63.200 0.006 0.000 0.792 50 S HN 0.505 nan 8.310 nan 0.000 0.488 51 Q N 0.842 120.650 119.800 0.014 0.000 2.444 51 Q HA 0.383 4.723 4.340 0.001 0.000 0.206 51 Q C 1.540 177.541 176.000 0.003 0.000 0.948 51 Q CA 0.648 56.451 55.803 0.001 0.000 0.946 51 Q CB -0.248 28.482 28.738 -0.013 0.000 1.027 51 Q HN 0.785 nan 8.270 nan 0.000 0.513 52 G N 0.317 109.130 108.800 0.022 0.000 2.157 52 G HA2 -0.301 3.659 3.960 0.001 0.000 0.239 52 G HA3 -0.301 3.659 3.960 0.001 0.000 0.239 52 G C -0.098 174.816 174.900 0.024 0.000 0.982 52 G CA -0.221 44.894 45.100 0.025 0.000 0.650 52 G HN 0.248 nan 8.290 nan 0.000 0.527 53 R N -0.320 120.194 120.500 0.023 0.000 2.490 53 R HA 0.584 4.925 4.340 0.001 0.000 0.278 53 R C 0.726 177.116 176.300 0.151 0.000 1.069 53 R CA -0.651 55.444 56.100 -0.009 0.000 1.080 53 R CB 0.887 31.124 30.300 -0.104 0.000 1.030 53 R HN 0.280 nan 8.270 nan 0.000 0.491 54 I N 1.451 122.163 120.570 0.238 0.000 2.648 54 I HA -0.066 4.104 4.170 0.001 0.000 0.284 54 I C 1.349 177.701 176.117 0.392 0.000 1.153 54 I CA 0.771 62.247 61.300 0.293 0.000 1.426 54 I CB 0.992 39.155 38.000 0.272 0.000 1.381 54 I HN 0.792 nan 8.210 nan 0.000 0.571 55 T N -1.267 113.436 114.554 0.248 0.000 3.058 55 T HA 0.108 4.458 4.350 0.001 0.000 0.278 55 T C 1.387 176.152 174.700 0.108 0.000 0.974 55 T CA -0.186 61.995 62.100 0.135 0.000 0.893 55 T CB 0.325 69.300 68.868 0.179 0.000 1.138 55 T HN 0.447 nan 8.240 nan 0.000 0.529 56 S N 2.509 118.322 115.700 0.188 0.000 2.365 56 S HA -0.207 4.264 4.470 0.001 0.000 0.225 56 S C 2.098 176.779 174.600 0.134 0.000 1.039 56 S CA 1.971 60.254 58.200 0.139 0.000 1.033 56 S CB -0.503 62.776 63.200 0.131 0.000 0.887 56 S HN 0.900 nan 8.310 nan 0.000 0.447 57 H N 1.116 120.228 119.070 0.069 0.000 2.389 57 H HA 0.089 4.645 4.556 0.001 0.000 0.299 57 H C 2.015 177.357 175.328 0.023 0.000 1.081 57 H CA 1.059 57.189 56.048 0.137 0.000 1.345 57 H CB -1.022 28.805 29.762 0.108 0.000 1.393 57 H HN 0.360 nan 8.280 nan 0.000 0.520 58 L N 0.469 121.264 121.223 -0.713 0.000 2.093 58 L HA -0.139 4.202 4.340 0.001 0.000 0.208 58 L C 2.945 179.620 176.870 -0.324 0.000 1.085 58 L CA 1.236 55.731 54.840 -0.574 0.000 0.755 58 L CB -0.436 41.204 42.059 -0.699 0.000 0.904 58 L HN 0.299 nan 8.230 nan 0.000 0.435 59 S N 0.151 115.818 115.700 -0.054 0.000 2.345 59 S HA -0.110 4.360 4.470 0.001 0.000 0.220 59 S C 2.042 176.549 174.600 -0.156 0.000 1.031 59 S CA 1.356 59.621 58.200 0.108 0.000 0.996 59 S CB -0.399 62.943 63.200 0.238 0.000 0.882 59 S HN 0.484 nan 8.310 nan 0.000 0.445 60 G N 1.564 110.082 108.800 -0.471 0.000 2.440 60 G HA2 -0.122 3.838 3.960 0.001 0.000 0.218 60 G HA3 -0.122 3.838 3.960 0.001 0.000 0.218 60 G C 1.440 175.721 174.900 -1.031 0.000 1.154 60 G CA 0.945 45.324 45.100 -1.203 0.000 0.767 60 G HN 0.562 nan 8.290 nan 0.000 0.552 61 I N -0.049 120.179 120.570 -0.570 0.000 2.142 61 I HA -0.136 4.035 4.170 0.001 0.000 0.240 61 I C 2.618 178.625 176.117 -0.183 0.000 1.078 61 I CA 0.768 61.997 61.300 -0.118 0.000 1.343 61 I CB -0.283 37.674 38.000 -0.070 0.000 1.046 61 I HN 0.199 nan 8.210 nan 0.000 0.405 62 L N 0.365 121.393 121.223 -0.324 0.000 1.989 62 L HA -0.274 4.067 4.340 0.001 0.000 0.211 62 L C 2.419 179.073 176.870 -0.361 0.000 1.071 62 L CA 2.155 56.744 54.840 -0.418 0.000 0.749 62 L CB -0.760 40.883 42.059 -0.694 0.000 0.890 62 L HN 0.136 nan 8.230 nan 0.000 0.431 63 Y N -1.017 119.222 120.300 -0.101 0.000 2.286 63 Y HA -0.066 4.485 4.550 0.001 0.000 0.293 63 Y C 2.755 178.629 175.900 -0.044 0.000 1.124 63 Y CA 1.138 59.199 58.100 -0.064 0.000 1.178 63 Y CB -0.464 37.957 38.460 -0.065 0.000 1.010 63 Y HN 0.116 nan 8.280 nan 0.000 0.536 64 R N -0.063 120.476 120.500 0.064 0.000 2.055 64 R HA -0.050 4.290 4.340 0.001 0.000 0.226 64 R C 2.231 178.610 176.300 0.132 0.000 1.135 64 R CA 1.236 57.400 56.100 0.106 0.000 0.959 64 R CB -0.900 29.497 30.300 0.161 0.000 0.854 64 R HN 0.131 nan 8.270 nan 0.000 0.431 65 V N 0.693 120.690 119.914 0.137 0.000 2.407 65 V HA -0.244 3.876 4.120 0.001 0.000 0.248 65 V C 2.257 178.413 176.094 0.104 0.000 1.055 65 V CA 2.052 64.450 62.300 0.163 0.000 1.049 65 V CB -0.644 31.280 31.823 0.170 0.000 0.662 65 V HN 0.566 nan 8.190 nan 0.000 0.455 66 S N 0.187 115.916 115.700 0.049 0.000 2.383 66 S HA -0.233 4.237 4.470 0.001 0.000 0.227 66 S C 1.955 176.592 174.600 0.063 0.000 1.026 66 S CA 1.559 59.781 58.200 0.035 0.000 0.981 66 S CB -0.678 62.514 63.200 -0.013 0.000 0.818 66 S HN 0.594 nan 8.310 nan 0.000 0.472 67 N N 1.323 120.071 118.700 0.079 0.000 2.166 67 N HA -0.009 4.731 4.740 0.001 0.000 0.186 67 N C 1.799 177.356 175.510 0.078 0.000 1.019 67 N CA 1.669 54.768 53.050 0.081 0.000 0.856 67 N CB -0.340 38.202 38.487 0.090 0.000 0.993 67 N HN 0.536 nan 8.380 nan 0.000 0.426 68 M N -0.113 119.541 119.600 0.089 0.000 2.132 68 M HA -0.105 4.376 4.480 0.001 0.000 0.263 68 M C 2.166 178.514 176.300 0.080 0.000 1.065 68 M CA 0.893 56.245 55.300 0.087 0.000 1.122 68 M CB -0.095 32.561 32.600 0.093 0.000 1.365 68 M HN -0.090 nan 8.290 nan 0.000 0.411 69 V N 0.571 120.537 119.914 0.086 0.000 2.343 69 V HA -0.280 3.841 4.120 0.001 0.000 0.247 69 V C 2.198 178.322 176.094 0.051 0.000 1.051 69 V CA 2.205 64.549 62.300 0.073 0.000 1.036 69 V CB -0.908 30.967 31.823 0.088 0.000 0.654 69 V HN 0.557 nan 8.190 nan 0.000 0.451 70 E N 0.033 120.266 120.200 0.054 0.000 2.267 70 E HA -0.179 4.172 4.350 0.001 0.000 0.197 70 E C 1.753 178.378 176.600 0.041 0.000 0.998 70 E CA 1.309 57.737 56.400 0.046 0.000 0.830 70 E CB 0.082 29.812 29.700 0.050 0.000 0.751 70 E HN 0.500 nan 8.360 nan 0.000 0.491 71 V N -0.501 119.441 119.914 0.047 0.000 3.647 71 V HA 0.214 4.334 4.120 0.001 0.000 0.279 71 V C 1.374 177.489 176.094 0.035 0.000 1.314 71 V CA 0.776 63.103 62.300 0.045 0.000 1.125 71 V CB 0.481 32.341 31.823 0.062 0.000 0.907 71 V HN 0.551 nan 8.190 nan 0.000 0.434 72 G N 0.535 109.350 108.800 0.026 0.000 2.218 72 G HA2 -0.195 3.765 3.960 0.001 0.000 0.216 72 G HA3 -0.195 3.765 3.960 0.001 0.000 0.216 72 G C 0.176 175.078 174.900 0.003 0.000 0.994 72 G CA -0.161 44.941 45.100 0.003 0.000 0.637 72 G HN 0.434 nan 8.290 nan 0.000 0.505 73 I N 0.831 121.426 120.570 0.042 0.000 2.648 73 I HA 0.341 4.512 4.170 0.001 0.000 0.284 73 I C 0.851 176.989 176.117 0.036 0.000 1.153 73 I CA -0.007 61.328 61.300 0.057 0.000 1.426 73 I CB 0.724 38.769 38.000 0.074 0.000 1.381 73 I HN -0.077 nan 8.210 nan 0.000 0.571 74 R N 6.632 127.152 120.500 0.034 0.000 2.664 74 R HA 0.331 4.671 4.340 0.001 0.000 0.281 74 R C -2.460 174.038 176.300 0.330 0.000 1.383 74 R CA -2.163 53.962 56.100 0.043 0.000 1.563 74 R CB 0.211 30.326 30.300 -0.309 0.000 1.131 74 R HN 0.300 nan 8.270 nan 0.000 0.599 75 P HA 0.081 nan 4.420 nan 0.000 0.271 75 P C -0.664 176.834 177.300 0.330 0.000 1.216 75 P CA -0.072 63.191 63.100 0.272 0.000 0.771 75 P CB 1.551 33.397 31.700 0.244 0.000 0.864 76 V N 4.426 124.451 119.914 0.185 0.000 2.483 76 V HA 0.302 4.422 4.120 0.001 0.000 0.297 76 V C -0.138 176.030 176.094 0.123 0.000 1.027 76 V CA -0.504 61.900 62.300 0.173 0.000 0.855 76 V CB 0.979 32.854 31.823 0.087 0.000 0.995 76 V HN 0.324 nan 8.190 nan 0.000 0.424 77 F N 3.600 123.592 119.950 0.070 0.000 2.420 77 F HA 0.530 5.058 4.527 0.000 0.000 0.352 77 F C 0.328 176.140 175.800 0.021 0.000 1.108 77 F CA -0.541 57.455 58.000 -0.007 0.000 1.162 77 F CB 1.610 40.614 39.000 0.006 0.000 1.118 77 F HN 0.197 nan 8.300 nan 0.000 0.510 78 V N 5.318 125.200 119.914 -0.052 0.000 2.370 78 V HA 0.347 4.468 4.120 0.001 0.000 0.283 78 V C -0.329 175.683 176.094 -0.137 0.000 1.023 78 V CA -0.868 61.426 62.300 -0.009 0.000 0.857 78 V CB 0.789 32.568 31.823 -0.073 0.000 0.985 78 V HN 0.417 nan 8.190 nan 0.000 0.443 79 F N 1.630 121.612 119.950 0.053 0.000 2.399 79 F HA 0.487 5.015 4.527 0.001 0.000 0.328 79 F C 0.790 176.594 175.800 0.006 0.000 1.084 79 F CA -0.722 57.295 58.000 0.028 0.000 1.053 79 F CB 0.887 39.876 39.000 -0.019 0.000 1.209 79 F HN 0.430 nan 8.300 nan 0.000 0.502 80 D N 0.645 121.139 120.400 0.158 0.000 2.382 80 D HA 0.373 5.013 4.640 0.001 0.000 0.240 80 D C 0.464 176.798 176.300 0.057 0.000 1.146 80 D CA 0.311 54.343 54.000 0.053 0.000 0.897 80 D CB 1.004 41.792 40.800 -0.021 0.000 1.197 80 D HN 0.670 nan 8.370 nan 0.000 0.432 81 G N 0.101 108.905 108.800 0.008 0.000 3.119 81 G HA2 0.283 4.244 3.960 0.001 0.000 0.206 81 G HA3 0.283 4.244 3.960 0.001 0.000 0.206 81 G C -0.443 174.440 174.900 -0.029 0.000 1.313 81 G CA -0.487 44.613 45.100 -0.000 0.000 1.010 81 G HN 0.226 nan 8.290 nan 0.000 0.578 82 E N 1.784 121.961 120.200 -0.038 0.000 2.376 82 E HA 0.211 4.561 4.350 0.001 0.000 0.266 82 E C -1.877 174.668 176.600 -0.093 0.000 1.009 82 E CA -1.290 55.072 56.400 -0.064 0.000 0.902 82 E CB 1.245 30.907 29.700 -0.064 0.000 0.972 82 E HN 0.204 nan 8.360 nan 0.000 0.439 83 P HA 0.247 nan 4.420 nan 0.000 0.276 83 P C -2.461 174.651 177.300 -0.313 0.000 1.244 83 P CA -1.493 61.497 63.100 -0.184 0.000 0.801 83 P CB 0.110 31.707 31.700 -0.172 0.000 1.006 84 P HA 0.101 nan 4.420 nan 0.000 0.272 84 P C 0.880 177.685 177.300 -0.824 0.000 1.223 84 P CA -0.002 62.561 63.100 -0.895 0.000 0.784 84 P CB 0.911 31.512 31.700 -1.833 0.000 0.923 85 E N 1.505 121.329 120.200 -0.626 0.000 2.118 85 E HA -0.161 4.190 4.350 0.001 0.000 0.195 85 E C 1.562 177.951 176.600 -0.351 0.000 0.992 85 E CA 1.423 57.591 56.400 -0.387 0.000 0.804 85 E CB -0.697 28.861 29.700 -0.237 0.000 0.741 85 E HN 0.634 nan 8.360 nan 0.000 0.458 86 F N 0.450 120.241 119.950 -0.266 0.000 2.722 86 F HA 0.123 4.650 4.527 0.001 0.000 0.298 86 F C 1.855 177.623 175.800 -0.054 0.000 1.175 86 F CA 0.449 58.303 58.000 -0.244 0.000 1.462 86 F CB -0.389 38.399 39.000 -0.353 0.000 1.111 86 F HN -0.143 nan 8.300 nan 0.000 0.592 87 K N 1.103 121.426 120.400 -0.128 0.000 2.323 87 K HA 0.013 4.333 4.320 0.001 0.000 0.197 87 K C 1.767 178.359 176.600 -0.013 0.000 1.043 87 K CA 0.187 56.504 56.287 0.050 0.000 0.997 87 K CB 0.080 32.563 32.500 -0.029 0.000 0.807 87 K HN 0.202 nan 8.250 nan 0.000 0.497 88 K N 0.552 120.917 120.400 -0.059 0.000 2.107 88 K HA -0.219 4.102 4.320 0.001 0.000 0.211 88 K C 2.057 178.654 176.600 -0.005 0.000 1.049 88 K CA 1.750 58.011 56.287 -0.043 0.000 0.927 88 K CB -0.245 32.227 32.500 -0.047 0.000 0.714 88 K HN 0.172 nan 8.250 nan 0.000 0.452 89 A N 1.604 124.443 122.820 0.031 0.000 1.883 89 A HA -0.234 4.087 4.320 0.001 0.000 0.217 89 A C 2.177 179.776 177.584 0.024 0.000 1.186 89 A CA 1.666 53.727 52.037 0.040 0.000 0.624 89 A CB -0.419 18.625 19.000 0.074 0.000 0.822 89 A HN 0.313 nan 8.150 nan 0.000 0.444 90 E N 0.126 120.339 120.200 0.022 0.000 2.150 90 E HA -0.131 4.220 4.350 0.001 0.000 0.193 90 E C 1.869 178.452 176.600 -0.029 0.000 0.985 90 E CA 1.006 57.402 56.400 -0.008 0.000 0.814 90 E CB -0.213 29.468 29.700 -0.032 0.000 0.752 90 E HN 0.685 nan 8.360 nan 0.000 0.466 91 I N 0.747 121.294 120.570 -0.037 0.000 2.353 91 I HA -0.177 3.993 4.170 0.001 0.000 0.248 91 I C 2.513 178.618 176.117 -0.020 0.000 1.119 91 I CA 0.729 62.001 61.300 -0.046 0.000 1.417 91 I CB -0.107 37.856 38.000 -0.062 0.000 1.078 91 I HN 0.022 nan 8.210 nan 0.000 0.421 92 E N 0.615 120.810 120.200 -0.009 0.000 2.072 92 E HA -0.209 4.141 4.350 0.001 0.000 0.190 92 E C 2.011 178.616 176.600 0.009 0.000 0.982 92 E CA 0.841 57.243 56.400 0.002 0.000 0.803 92 E CB -0.092 29.612 29.700 0.006 0.000 0.755 92 E HN 0.354 nan 8.360 nan 0.000 0.453 93 E N 0.843 121.048 120.200 0.009 0.000 2.110 93 E HA -0.179 4.171 4.350 0.001 0.000 0.193 93 E C 2.003 178.612 176.600 0.016 0.000 0.988 93 E CA 0.764 57.173 56.400 0.014 0.000 0.804 93 E CB 0.071 29.779 29.700 0.013 0.000 0.745 93 E HN 0.161 nan 8.360 nan 0.000 0.458 94 R N 0.149 120.653 120.500 0.008 0.000 2.090 94 R HA -0.038 4.302 4.340 0.001 0.000 0.228 94 R C 2.496 178.815 176.300 0.031 0.000 1.110 94 R CA 0.840 56.949 56.100 0.015 0.000 0.973 94 R CB -0.061 30.238 30.300 -0.003 0.000 0.869 94 R HN 0.058 nan 8.270 nan 0.000 0.440 95 K N 0.838 121.254 120.400 0.027 0.000 2.057 95 K HA -0.179 4.141 4.320 0.001 0.000 0.207 95 K C 2.116 178.740 176.600 0.040 0.000 1.049 95 K CA 1.211 57.520 56.287 0.037 0.000 0.931 95 K CB -0.047 32.470 32.500 0.028 0.000 0.714 95 K HN 0.068 nan 8.250 nan 0.000 0.440 96 K N 0.871 121.291 120.400 0.033 0.000 2.026 96 K HA -0.145 4.175 4.320 0.001 0.000 0.208 96 K C 2.092 178.718 176.600 0.042 0.000 1.048 96 K CA 1.110 57.417 56.287 0.034 0.000 0.929 96 K CB 0.092 32.609 32.500 0.028 0.000 0.713 96 K HN -0.063 nan 8.250 nan 0.000 0.439 97 R N 0.780 121.307 120.500 0.045 0.000 2.081 97 R HA -0.118 4.222 4.340 0.001 0.000 0.235 97 R C 2.417 178.760 176.300 0.072 0.000 1.131 97 R CA 1.200 57.334 56.100 0.057 0.000 0.960 97 R CB -0.768 29.564 30.300 0.055 0.000 0.856 97 R HN 0.368 nan 8.270 nan 0.000 0.436 98 R N 0.695 121.239 120.500 0.072 0.000 2.096 98 R HA -0.036 4.305 4.340 0.001 0.000 0.235 98 R C 1.857 178.207 176.300 0.084 0.000 1.127 98 R CA 1.512 57.663 56.100 0.085 0.000 0.968 98 R CB -0.115 30.238 30.300 0.087 0.000 0.861 98 R HN 0.190 nan 8.270 nan 0.000 0.440 99 A N 0.736 123.597 122.820 0.068 0.000 2.014 99 A HA -0.085 4.236 4.320 0.001 0.000 0.218 99 A C 1.749 179.367 177.584 0.057 0.000 1.163 99 A CA 0.992 53.067 52.037 0.063 0.000 0.652 99 A CB -0.127 18.902 19.000 0.048 0.000 0.808 99 A HN 0.469 nan 8.150 nan 0.000 0.449 100 E N -0.173 120.059 120.200 0.053 0.000 2.158 100 E HA 0.025 4.375 4.350 0.001 0.000 0.191 100 E C 2.245 178.869 176.600 0.041 0.000 0.982 100 E CA 0.666 57.088 56.400 0.037 0.000 0.823 100 E CB -0.186 29.537 29.700 0.038 0.000 0.766 100 E HN 0.603 nan 8.360 nan 0.000 0.468 101 A N 1.577 124.450 122.820 0.089 0.000 1.873 101 A HA -0.230 4.091 4.320 0.001 0.000 0.215 101 A C 2.108 179.788 177.584 0.160 0.000 1.186 101 A CA 1.676 53.800 52.037 0.145 0.000 0.616 101 A CB -0.386 18.714 19.000 0.166 0.000 0.823 101 A HN 0.158 nan 8.150 nan 0.000 0.442 102 E N 0.509 120.803 120.200 0.157 0.000 2.038 102 E HA -0.256 4.094 4.350 0.001 0.000 0.195 102 E C 1.965 178.671 176.600 0.178 0.000 1.000 102 E CA 2.002 58.537 56.400 0.225 0.000 0.803 102 E CB -0.401 29.399 29.700 0.167 0.000 0.750 102 E HN 0.687 nan 8.360 nan 0.000 0.448 103 E N -0.431 119.814 120.200 0.075 0.000 2.058 103 E HA -0.241 4.110 4.350 0.001 0.000 0.194 103 E C 2.098 178.669 176.600 -0.048 0.000 0.997 103 E CA 1.682 58.088 56.400 0.009 0.000 0.801 103 E CB -0.203 29.493 29.700 -0.006 0.000 0.746 103 E HN 0.395 nan 8.360 nan 0.000 0.450 104 M N -0.653 118.874 119.600 -0.120 0.000 2.394 104 M HA -0.092 4.388 4.480 0.001 0.000 0.264 104 M C 1.817 177.954 176.300 -0.271 0.000 1.073 104 M CA 0.887 55.969 55.300 -0.364 0.000 1.111 104 M CB -0.211 31.900 32.600 -0.815 0.000 1.401 104 M HN 0.313 nan 8.290 nan 0.000 0.448 105 W N 1.155 122.352 121.300 -0.173 0.000 2.418 105 W HA -0.028 4.633 4.660 0.001 0.000 0.292 105 W C 1.611 178.129 176.519 -0.002 0.000 1.213 105 W CA 0.994 58.353 57.345 0.023 0.000 1.283 105 W CB -0.317 29.204 29.460 0.102 0.000 1.119 105 W HN 0.053 nan 8.180 nan 0.000 0.542 106 I N 0.855 121.351 120.570 -0.124 0.000 2.226 106 I HA -0.299 3.872 4.170 0.001 0.000 0.245 106 I C 2.586 178.587 176.117 -0.193 0.000 1.100 106 I CA 1.571 62.705 61.300 -0.277 0.000 1.374 106 I CB -0.919 36.984 38.000 -0.161 0.000 1.057 106 I HN 0.052 nan 8.210 nan 0.000 0.413 107 A N 0.713 123.458 122.820 -0.125 0.000 1.858 107 A HA -0.174 4.146 4.320 0.001 0.000 0.216 107 A C 2.568 180.111 177.584 -0.068 0.000 1.190 107 A CA 1.810 53.790 52.037 -0.096 0.000 0.617 107 A CB -0.978 17.965 19.000 -0.096 0.000 0.827 107 A HN 0.418 nan 8.150 nan 0.000 0.443 108 A N -0.093 122.708 122.820 -0.031 0.000 1.903 108 A HA -0.180 4.141 4.320 0.001 0.000 0.219 108 A C 2.203 179.801 177.584 0.023 0.000 1.191 108 A CA 1.786 53.866 52.037 0.072 0.000 0.638 108 A CB -0.796 18.370 19.000 0.277 0.000 0.823 108 A HN 0.503 nan 8.150 nan 0.000 0.451 109 L N -1.452 119.723 121.223 -0.080 0.000 2.042 109 L HA -0.257 4.083 4.340 0.001 0.000 0.210 109 L C 2.897 179.714 176.870 -0.090 0.000 1.076 109 L CA 1.884 56.648 54.840 -0.126 0.000 0.749 109 L CB -0.516 41.347 42.059 -0.327 0.000 0.893 109 L HN 0.482 nan 8.230 nan 0.000 0.432 110 Q N 0.007 119.747 119.800 -0.101 0.000 2.170 110 Q HA -0.123 4.217 4.340 0.001 0.000 0.203 110 Q C 1.902 177.880 176.000 -0.038 0.000 0.976 110 Q CA 1.726 57.486 55.803 -0.072 0.000 0.858 110 Q CB -0.079 28.614 28.738 -0.076 0.000 0.907 110 Q HN 0.460 nan 8.270 nan 0.000 0.433 111 A N -1.194 121.613 122.820 -0.022 0.000 2.275 111 A HA 0.432 4.752 4.320 0.001 0.000 0.212 111 A C 1.292 178.883 177.584 0.012 0.000 1.201 111 A CA 0.518 52.554 52.037 -0.001 0.000 0.843 111 A CB -0.471 18.535 19.000 0.010 0.000 0.873 111 A HN 0.508 nan 8.150 nan 0.000 0.492 112 G N 0.182 108.989 108.800 0.012 0.000 2.273 112 G HA2 -0.287 3.673 3.960 0.001 0.000 0.280 112 G HA3 -0.287 3.673 3.960 0.001 0.000 0.280 112 G C 0.240 175.166 174.900 0.044 0.000 1.047 112 G CA 0.652 45.766 45.100 0.024 0.000 0.869 112 G HN 0.435 nan 8.290 nan 0.000 0.502 113 D N -0.054 120.386 120.400 0.067 0.000 2.392 113 D HA 0.113 4.753 4.640 0.001 0.000 0.228 113 D C 2.104 178.460 176.300 0.092 0.000 1.003 113 D CA 0.950 55.005 54.000 0.093 0.000 0.917 113 D CB 0.077 40.964 40.800 0.146 0.000 0.890 113 D HN 0.367 nan 8.370 nan 0.000 0.532 114 K N 0.430 120.878 120.400 0.080 0.000 10.951 114 K HA -0.262 4.058 4.320 0.001 0.000 0.527 114 K C 0.930 177.573 176.600 0.071 0.000 0.394 114 K CA 2.053 58.379 56.287 0.066 0.000 1.929 114 K CB -1.924 30.602 32.500 0.043 0.000 0.787 114 K HN 0.525 nan 8.250 nan 0.000 1.223 115 D N 1.069 121.502 120.400 0.056 0.000 2.355 115 D HA 0.116 4.757 4.640 0.001 0.000 0.253 115 D C 1.121 177.441 176.300 0.034 0.000 1.187 115 D CA 0.918 54.925 54.000 0.011 0.000 0.900 115 D CB -0.168 40.613 40.800 -0.032 0.000 0.915 115 D HN 0.397 nan 8.370 nan 0.000 0.516 116 A N 0.647 123.568 122.820 0.169 0.000 2.121 116 A HA -0.163 4.157 4.320 0.001 0.000 0.218 116 A C 2.179 179.939 177.584 0.294 0.000 1.154 116 A CA 0.908 53.167 52.037 0.371 0.000 0.679 116 A CB -0.554 18.699 19.000 0.421 0.000 0.795 116 A HN 0.275 nan 8.150 nan 0.000 0.458 117 K N 0.879 121.341 120.400 0.104 0.000 2.026 117 K HA -0.222 4.098 4.320 0.001 0.000 0.208 117 K C 2.045 178.564 176.600 -0.137 0.000 1.048 117 K CA 1.842 58.113 56.287 -0.027 0.000 0.929 117 K CB -0.208 32.277 32.500 -0.025 0.000 0.713 117 K HN 0.634 nan 8.250 nan 0.000 0.439 118 K N -0.875 119.433 120.400 -0.153 0.000 2.280 118 K HA -0.172 4.148 4.320 0.001 0.000 0.202 118 K C 1.372 177.851 176.600 -0.201 0.000 1.047 118 K CA 1.351 57.513 56.287 -0.209 0.000 0.942 118 K CB -0.212 32.126 32.500 -0.271 0.000 0.739 118 K HN 0.149 nan 8.250 nan 0.000 0.457 119 Y N 0.979 121.257 120.300 -0.038 0.000 2.365 119 Y HA 0.183 4.733 4.550 0.001 0.000 0.293 119 Y C 2.688 178.490 175.900 -0.162 0.000 1.119 119 Y CA 0.423 58.520 58.100 -0.004 0.000 1.203 119 Y CB -0.306 38.246 38.460 0.153 0.000 1.026 119 Y HN 0.197 nan 8.280 nan 0.000 0.549 120 A N -0.102 122.494 122.820 -0.373 0.000 1.898 120 A HA -0.196 4.125 4.320 0.001 0.000 0.216 120 A C 2.074 179.378 177.584 -0.467 0.000 1.181 120 A CA 1.525 53.009 52.037 -0.921 0.000 0.620 120 A CB -0.539 17.471 19.000 -1.650 0.000 0.819 120 A HN 0.478 nan 8.150 nan 0.000 0.442 121 Q N -0.622 118.996 119.800 -0.304 0.000 2.046 121 Q HA -0.055 4.285 4.340 0.001 0.000 0.200 121 Q C 2.296 178.239 176.000 -0.096 0.000 0.975 121 Q CA 1.335 57.014 55.803 -0.205 0.000 0.836 121 Q CB -0.362 28.281 28.738 -0.158 0.000 0.896 121 Q HN 0.653 nan 8.270 nan 0.000 0.428 122 A N 0.584 123.387 122.820 -0.028 0.000 2.172 122 A HA 0.041 4.361 4.320 0.001 0.000 0.216 122 A C 1.963 179.596 177.584 0.082 0.000 1.154 122 A CA 1.264 53.340 52.037 0.065 0.000 0.701 122 A CB -0.286 18.767 19.000 0.089 0.000 0.789 122 A HN 0.352 nan 8.150 nan 0.000 0.465 123 A N -0.458 122.375 122.820 0.022 0.000 2.308 123 A HA 0.477 4.797 4.320 0.001 0.000 0.217 123 A C 1.364 178.965 177.584 0.028 0.000 1.216 123 A CA 0.513 52.575 52.037 0.042 0.000 0.864 123 A CB -0.618 18.409 19.000 0.045 0.000 0.902 123 A HN 0.670 nan 8.150 nan 0.000 0.499 124 G N 0.127 108.919 108.800 -0.014 0.000 2.340 124 G HA2 0.391 4.351 3.960 0.001 0.000 0.245 124 G HA3 0.391 4.351 3.960 0.001 0.000 0.245 124 G C -0.056 174.910 174.900 0.110 0.000 1.294 124 G CA -0.275 44.803 45.100 -0.035 0.000 0.896 124 G HN 0.463 nan 8.290 nan 0.000 0.522 125 R N 1.629 122.180 120.500 0.085 0.000 2.670 125 R HA 0.457 4.798 4.340 0.001 0.000 0.289 125 R C -1.139 175.229 176.300 0.114 0.000 0.965 125 R CA -0.744 55.443 56.100 0.145 0.000 0.899 125 R CB 2.113 32.484 30.300 0.118 0.000 1.173 125 R HN 0.309 nan 8.270 nan 0.000 0.456 126 V N 5.598 125.619 119.914 0.179 0.000 2.247 126 V HA 0.088 4.208 4.120 0.001 0.000 0.262 126 V C -0.268 175.907 176.094 0.135 0.000 1.096 126 V CA -0.423 61.955 62.300 0.130 0.000 0.895 126 V CB 0.290 32.238 31.823 0.209 0.000 1.141 126 V HN 0.793 nan 8.190 nan 0.000 0.478 127 D N 1.456 121.906 120.400 0.083 0.000 2.539 127 D HA 0.136 4.777 4.640 0.001 0.000 0.276 127 D C 1.205 177.547 176.300 0.068 0.000 1.206 127 D CA -0.678 53.376 54.000 0.090 0.000 1.081 127 D CB 0.764 41.626 40.800 0.103 0.000 1.142 127 D HN 0.244 nan 8.370 nan 0.000 0.595 128 E N -1.296 118.950 120.200 0.077 0.000 2.070 128 E HA -0.320 4.031 4.350 0.001 0.000 0.197 128 E C 1.838 178.474 176.600 0.060 0.000 1.004 128 E CA 1.255 57.691 56.400 0.060 0.000 0.805 128 E CB -0.369 29.372 29.700 0.068 0.000 0.744 128 E HN 0.554 nan 8.360 nan 0.000 0.451 129 Y N 0.789 121.100 120.300 0.019 0.000 2.274 129 Y HA -0.200 4.350 4.550 0.001 0.000 0.290 129 Y C 1.816 177.730 175.900 0.024 0.000 1.145 129 Y CA 1.278 59.400 58.100 0.037 0.000 1.203 129 Y CB -0.095 38.397 38.460 0.053 0.000 0.984 129 Y HN 0.091 nan 8.280 nan 0.000 0.533 130 I N -0.616 119.725 120.570 -0.381 0.000 2.202 130 I HA -0.227 3.943 4.170 0.001 0.000 0.242 130 I C 2.453 178.417 176.117 -0.255 0.000 1.091 130 I CA 1.101 62.062 61.300 -0.566 0.000 1.368 130 I CB -1.484 36.269 38.000 -0.411 0.000 1.058 130 I HN 0.186 nan 8.210 nan 0.000 0.410 131 V N 1.286 121.136 119.914 -0.106 0.000 2.261 131 V HA -0.272 3.849 4.120 0.001 0.000 0.246 131 V C 2.242 178.200 176.094 -0.228 0.000 1.047 131 V CA 1.986 64.258 62.300 -0.047 0.000 1.015 131 V CB -0.657 31.157 31.823 -0.015 0.000 0.642 131 V HN 0.325 nan 8.190 nan 0.000 0.446 132 D N 0.476 120.756 120.400 -0.199 0.000 2.117 132 D HA -0.126 4.514 4.640 0.001 0.000 0.197 132 D C 2.424 178.615 176.300 -0.181 0.000 0.987 132 D CA 1.851 55.732 54.000 -0.199 0.000 0.829 132 D CB -0.358 40.396 40.800 -0.077 0.000 0.961 132 D HN 0.602 nan 8.370 nan 0.000 0.460 133 S N 0.643 116.257 115.700 -0.143 0.000 2.406 133 S HA 0.010 4.481 4.470 0.001 0.000 0.228 133 S C 2.160 176.743 174.600 -0.028 0.000 1.020 133 S CA 0.940 59.153 58.200 0.022 0.000 0.965 133 S CB -0.228 62.964 63.200 -0.014 0.000 0.798 133 S HN 0.255 nan 8.310 nan 0.000 0.488 134 A N 2.343 125.130 122.820 -0.055 0.000 1.898 134 A HA -0.004 4.316 4.320 0.001 0.000 0.216 134 A C 2.253 179.691 177.584 -0.242 0.000 1.181 134 A CA 1.448 53.454 52.037 -0.052 0.000 0.620 134 A CB -0.558 18.515 19.000 0.121 0.000 0.819 134 A HN 0.527 nan 8.150 nan 0.000 0.442 135 K N -0.899 119.240 120.400 -0.435 0.000 2.057 135 K HA -0.099 4.221 4.320 0.001 0.000 0.207 135 K C 2.118 178.468 176.600 -0.418 0.000 1.049 135 K CA 1.765 57.647 56.287 -0.675 0.000 0.931 135 K CB -0.359 31.583 32.500 -0.930 0.000 0.714 135 K HN 0.466 nan 8.250 nan 0.000 0.440 136 T N 1.791 116.059 114.554 -0.476 0.000 2.746 136 T HA -0.137 4.213 4.350 0.001 0.000 0.267 136 T C 1.669 175.810 174.700 -0.931 0.000 1.039 136 T CA 1.100 62.729 62.100 -0.786 0.000 1.142 136 T CB -0.177 68.120 68.868 -0.952 0.000 0.866 136 T HN 0.095 nan 8.240 nan 0.000 0.444 137 L N 0.814 121.722 121.223 -0.524 0.000 2.093 137 L HA 0.108 4.449 4.340 0.001 0.000 0.208 137 L C 2.066 178.807 176.870 -0.215 0.000 1.085 137 L CA 1.490 56.186 54.840 -0.240 0.000 0.755 137 L CB -0.711 41.332 42.059 -0.026 0.000 0.904 137 L HN 0.245 nan 8.230 nan 0.000 0.435 138 L N -0.760 120.326 121.223 -0.228 0.000 2.056 138 L HA -0.183 4.157 4.340 0.001 0.000 0.207 138 L C 2.753 179.582 176.870 -0.069 0.000 1.078 138 L CA 1.390 56.144 54.840 -0.143 0.000 0.749 138 L CB -0.790 41.195 42.059 -0.123 0.000 0.901 138 L HN 0.529 nan 8.230 nan 0.000 0.433 139 S N -0.359 115.275 115.700 -0.110 0.000 2.351 139 S HA -0.253 4.217 4.470 0.001 0.000 0.220 139 S C 2.007 176.602 174.600 -0.008 0.000 1.035 139 S CA 1.220 59.366 58.200 -0.091 0.000 1.031 139 S CB -0.949 62.139 63.200 -0.186 0.000 0.928 139 S HN 0.329 nan 8.310 nan 0.000 0.433 140 Y N 1.452 121.705 120.300 -0.079 0.000 2.483 140 Y HA 0.186 4.737 4.550 0.001 0.000 0.291 140 Y C 2.294 178.164 175.900 -0.049 0.000 1.143 140 Y CA 0.117 58.180 58.100 -0.062 0.000 1.289 140 Y CB -0.956 37.451 38.460 -0.089 0.000 0.983 140 Y HN 0.350 nan 8.280 nan 0.000 0.556 141 M N -1.802 117.838 119.600 0.067 0.000 2.509 141 M HA 0.219 4.699 4.480 0.001 0.000 0.250 141 M C 1.784 178.113 176.300 0.048 0.000 1.132 141 M CA 0.926 56.232 55.300 0.011 0.000 1.080 141 M CB 0.357 32.932 32.600 -0.042 0.000 1.408 141 M HN 0.348 nan 8.290 nan 0.000 0.484 142 G N 0.994 109.826 108.800 0.054 0.000 2.195 142 G HA2 -0.189 3.771 3.960 0.001 0.000 0.246 142 G HA3 -0.189 3.771 3.960 0.001 0.000 0.246 142 G C 0.109 175.028 174.900 0.031 0.000 0.984 142 G CA -0.471 44.667 45.100 0.064 0.000 0.633 142 G HN 0.315 nan 8.290 nan 0.000 0.525 143 I N 3.402 123.987 120.570 0.024 0.000 2.452 143 I HA 0.251 4.422 4.170 0.001 0.000 0.287 143 I C -1.228 174.849 176.117 -0.067 0.000 1.079 143 I CA -2.620 58.681 61.300 0.002 0.000 1.387 143 I CB 0.104 38.137 38.000 0.054 0.000 1.404 143 I HN 0.049 nan 8.210 nan 0.000 0.522 144 P HA 0.375 nan 4.420 nan 0.000 0.274 144 P C -1.029 176.279 177.300 0.013 0.000 1.237 144 P CA -0.002 62.934 63.100 -0.272 0.000 0.793 144 P CB 1.116 32.532 31.700 -0.473 0.000 0.977 145 F N -1.088 118.865 119.950 0.005 0.000 2.662 145 F HA 0.721 5.248 4.527 0.001 0.000 0.312 145 F C -1.757 174.102 175.800 0.099 0.000 1.113 145 F CA -1.376 56.705 58.000 0.135 0.000 0.951 145 F CB 0.705 39.881 39.000 0.294 0.000 1.344 145 F HN 0.068 nan 8.300 nan 0.000 0.462 146 V N 0.529 120.711 119.914 0.446 0.000 2.914 146 V HA 0.455 4.575 4.120 0.001 0.000 0.314 146 V C -1.388 174.921 176.094 0.357 0.000 1.084 146 V CA -0.774 61.678 62.300 0.253 0.000 0.963 146 V CB 2.123 33.947 31.823 0.002 0.000 1.025 146 V HN 0.765 nan 8.190 nan 0.000 0.432 147 D N 2.601 123.145 120.400 0.240 0.000 2.441 147 D HA 0.569 5.209 4.640 0.001 0.000 0.231 147 D C 0.077 176.442 176.300 0.108 0.000 1.073 147 D CA 0.057 54.177 54.000 0.199 0.000 0.850 147 D CB 1.922 42.812 40.800 0.150 0.000 1.062 147 D HN 0.765 nan 8.370 nan 0.000 0.524 148 A N 4.051 126.919 122.820 0.081 0.000 2.407 148 A HA 0.318 4.639 4.320 0.001 0.000 0.248 148 A C -1.186 176.400 177.584 0.004 0.000 1.082 148 A CA -0.784 51.260 52.037 0.011 0.000 0.785 148 A CB 0.370 19.352 19.000 -0.029 0.000 1.020 148 A HN 0.342 nan 8.150 nan 0.000 0.489 149 P HA -0.007 nan 4.420 nan 0.000 0.225 149 P C 0.724 178.006 177.300 -0.029 0.000 1.156 149 P CA 1.328 64.414 63.100 -0.023 0.000 0.787 149 P CB 0.587 32.266 31.700 -0.036 0.000 0.802 150 S N -1.448 114.227 115.700 -0.042 0.000 4.297 150 S HA 0.199 4.669 4.470 0.001 0.000 0.226 150 S C -0.753 173.828 174.600 -0.033 0.000 1.134 150 S CA -0.472 57.716 58.200 -0.020 0.000 1.591 150 S CB -0.012 63.210 63.200 0.038 0.000 1.393 150 S HN -0.214 nan 8.310 nan 0.000 0.727 151 E N 1.663 121.854 120.200 -0.016 0.000 2.366 151 E HA 0.188 4.538 4.350 0.001 0.000 0.266 151 E C 1.026 177.540 176.600 -0.143 0.000 1.015 151 E CA 0.469 56.838 56.400 -0.052 0.000 0.906 151 E CB 0.741 30.454 29.700 0.022 0.000 0.979 151 E HN 0.729 nan 8.360 nan 0.000 0.443 152 G N 3.840 112.590 108.800 -0.084 0.000 2.418 152 G HA2 -0.266 3.695 3.960 0.001 0.000 0.217 152 G HA3 -0.266 3.695 3.960 0.001 0.000 0.217 152 G C 1.152 175.992 174.900 -0.101 0.000 1.158 152 G CA 0.234 45.286 45.100 -0.080 0.000 0.771 152 G HN 0.404 nan 8.290 nan 0.000 0.545 153 E N 0.955 121.122 120.200 -0.055 0.000 2.160 153 E HA -0.128 4.222 4.350 0.001 0.000 0.195 153 E C 2.871 179.410 176.600 -0.102 0.000 0.991 153 E CA 1.020 57.430 56.400 0.018 0.000 0.810 153 E CB -0.396 29.442 29.700 0.231 0.000 0.742 153 E HN 0.406 nan 8.360 nan 0.000 0.466 154 A N 1.397 123.906 122.820 -0.518 0.000 1.841 154 A HA -0.248 4.072 4.320 0.001 0.000 0.214 154 A C 2.243 179.641 177.584 -0.309 0.000 1.195 154 A CA 1.891 53.422 52.037 -0.843 0.000 0.611 154 A CB -0.600 17.590 19.000 -1.351 0.000 0.835 154 A HN 0.176 nan 8.150 nan 0.000 0.443 155 Q N 0.134 119.788 119.800 -0.244 0.000 2.096 155 Q HA -0.116 4.224 4.340 0.001 0.000 0.204 155 Q C 1.995 177.970 176.000 -0.042 0.000 0.982 155 Q CA 2.586 58.318 55.803 -0.118 0.000 0.850 155 Q CB -0.713 27.951 28.738 -0.124 0.000 0.901 155 Q HN 0.553 nan 8.270 nan 0.000 0.422 156 A N 0.346 123.125 122.820 -0.067 0.000 1.902 156 A HA -0.049 4.272 4.320 0.001 0.000 0.217 156 A C 2.332 179.921 177.584 0.008 0.000 1.181 156 A CA 2.057 54.066 52.037 -0.046 0.000 0.623 156 A CB -1.288 17.678 19.000 -0.057 0.000 0.818 156 A HN 0.571 nan 8.150 nan 0.000 0.443 157 A N -1.245 121.600 122.820 0.042 0.000 1.883 157 A HA -0.159 4.162 4.320 0.001 0.000 0.217 157 A C 2.153 179.803 177.584 0.110 0.000 1.186 157 A CA 1.830 53.924 52.037 0.094 0.000 0.624 157 A CB -0.966 18.139 19.000 0.176 0.000 0.822 157 A HN 0.747 nan 8.150 nan 0.000 0.444 158 Y N 0.255 120.544 120.300 -0.019 0.000 2.053 158 Y HA -0.276 4.275 4.550 0.001 0.000 0.277 158 Y C 2.399 178.308 175.900 0.015 0.000 1.159 158 Y CA 2.334 60.432 58.100 -0.002 0.000 1.125 158 Y CB -0.508 37.939 38.460 -0.022 0.000 0.969 158 Y HN 0.304 nan 8.280 nan 0.000 0.492 159 M N -0.324 119.296 119.600 0.033 0.000 2.195 159 M HA -0.273 4.208 4.480 0.001 0.000 0.260 159 M C 2.325 178.590 176.300 -0.059 0.000 1.066 159 M CA 1.778 57.050 55.300 -0.047 0.000 1.089 159 M CB -0.475 32.083 32.600 -0.071 0.000 1.377 159 M HN 0.463 nan 8.290 nan 0.000 0.411 160 A N 0.016 122.813 122.820 -0.038 0.000 1.930 160 A HA 0.110 4.430 4.320 0.001 0.000 0.215 160 A C 2.370 179.914 177.584 -0.066 0.000 1.176 160 A CA 1.439 53.454 52.037 -0.037 0.000 0.632 160 A CB -0.773 18.214 19.000 -0.021 0.000 0.819 160 A HN 0.463 nan 8.150 nan 0.000 0.445 161 A N 0.908 123.682 122.820 -0.077 0.000 1.933 161 A HA -0.128 4.192 4.320 0.001 0.000 0.218 161 A C 1.721 179.229 177.584 -0.126 0.000 1.175 161 A CA 1.741 53.728 52.037 -0.083 0.000 0.628 161 A CB -0.474 18.496 19.000 -0.050 0.000 0.814 161 A HN 0.625 nan 8.150 nan 0.000 0.444 162 K N -1.000 119.270 120.400 -0.215 0.000 2.827 162 K HA 0.464 4.784 4.320 0.001 0.000 0.222 162 K C 0.811 177.352 176.600 -0.098 0.000 1.114 162 K CA 0.326 56.501 56.287 -0.188 0.000 1.206 162 K CB -0.603 31.706 32.500 -0.320 0.000 1.035 162 K HN 0.517 nan 8.250 nan 0.000 0.464 163 G N 1.252 110.013 108.800 -0.066 0.000 2.230 163 G HA2 -0.368 3.593 3.960 0.001 0.000 0.270 163 G HA3 -0.368 3.593 3.960 0.001 0.000 0.270 163 G C 0.426 175.330 174.900 0.006 0.000 0.987 163 G CA 0.995 46.079 45.100 -0.027 0.000 0.664 163 G HN 0.544 nan 8.290 nan 0.000 0.539 164 D N -0.754 119.659 120.400 0.020 0.000 2.309 164 D HA 0.195 4.835 4.640 0.001 0.000 0.212 164 D C 1.423 177.780 176.300 0.095 0.000 0.968 164 D CA 1.614 55.664 54.000 0.083 0.000 0.882 164 D CB 0.193 41.096 40.800 0.171 0.000 0.918 164 D HN 1.153 nan 8.370 nan 0.000 0.503 165 V N -3.640 116.312 119.914 0.063 0.000 3.178 165 V HA 0.378 4.498 4.120 0.001 0.000 0.302 165 V C 0.250 176.376 176.094 0.053 0.000 1.262 165 V CA -0.822 61.527 62.300 0.081 0.000 1.030 165 V CB 2.509 34.379 31.823 0.079 0.000 1.074 165 V HN -0.342 nan 8.190 nan 0.000 0.438 166 E N 0.656 120.913 120.200 0.095 0.000 2.276 166 E HA 0.225 4.575 4.350 0.001 0.000 0.193 166 E C -0.681 175.865 176.600 -0.091 0.000 0.983 166 E CA 1.126 57.544 56.400 0.030 0.000 0.861 166 E CB 0.412 30.197 29.700 0.143 0.000 0.817 166 E HN 0.781 nan 8.360 nan 0.000 0.485 167 Y N -0.113 120.228 120.300 0.069 0.000 2.581 167 Y HA 0.262 4.813 4.550 0.001 0.000 0.345 167 Y C 0.219 176.110 175.900 -0.015 0.000 1.036 167 Y CA -1.001 57.130 58.100 0.051 0.000 1.042 167 Y CB 1.842 40.358 38.460 0.093 0.000 1.289 167 Y HN -0.265 nan 8.280 nan 0.000 0.471 168 T N -1.010 113.635 114.554 0.152 0.000 2.925 168 T HA 0.818 5.169 4.350 0.001 0.000 0.285 168 T C -0.125 174.566 174.700 -0.015 0.000 1.021 168 T CA -0.884 61.235 62.100 0.030 0.000 1.042 168 T CB 1.690 70.568 68.868 0.016 0.000 1.037 168 T HN 0.926 nan 8.240 nan 0.000 0.481 169 G N -0.060 108.671 108.800 -0.116 0.000 2.609 169 G HA2 0.606 4.566 3.960 0.001 0.000 0.308 169 G HA3 0.606 4.566 3.960 0.001 0.000 0.308 169 G C -1.000 173.779 174.900 -0.202 0.000 1.369 169 G CA -0.656 44.332 45.100 -0.188 0.000 0.958 169 G HN 0.961 nan 8.290 nan 0.000 0.499 170 S N 0.583 116.165 115.700 -0.198 0.000 2.627 170 S HA 0.314 4.784 4.470 0.001 0.000 0.268 170 S C -0.357 174.107 174.600 -0.227 0.000 1.130 170 S CA -0.460 57.621 58.200 -0.197 0.000 0.819 170 S CB 1.572 64.684 63.200 -0.148 0.000 1.100 170 S HN 0.332 nan 8.310 nan 0.000 0.465 171 Q N 0.899 120.571 119.800 -0.213 0.000 2.408 171 Q HA 0.297 4.638 4.340 0.001 0.000 0.205 171 Q C -0.284 175.514 176.000 -0.337 0.000 0.919 171 Q CA 0.488 56.153 55.803 -0.231 0.000 0.932 171 Q CB -0.189 28.464 28.738 -0.141 0.000 1.058 171 Q HN 0.578 nan 8.270 nan 0.000 0.517 172 D N -1.107 119.129 120.400 -0.273 0.000 2.383 172 D HA 0.102 4.742 4.640 0.001 0.000 0.248 172 D C 0.069 176.121 176.300 -0.412 0.000 1.170 172 D CA -0.090 53.777 54.000 -0.223 0.000 0.977 172 D CB 0.529 41.313 40.800 -0.027 0.000 1.120 172 D HN -0.043 nan 8.370 nan 0.000 0.481 173 Y N -0.607 119.698 120.300 0.009 0.000 2.500 173 Y HA 0.134 4.685 4.550 0.001 0.000 0.246 173 Y C 1.325 177.226 175.900 0.001 0.000 1.146 173 Y CA -0.373 57.697 58.100 -0.050 0.000 1.230 173 Y CB 0.511 38.958 38.460 -0.022 0.000 1.214 173 Y HN 0.245 nan 8.280 nan 0.000 0.526 174 D N 0.100 120.618 120.400 0.196 0.000 2.149 174 D HA -0.189 4.451 4.640 0.001 0.000 0.198 174 D C 2.173 178.651 176.300 0.296 0.000 0.990 174 D CA 1.945 56.089 54.000 0.240 0.000 0.839 174 D CB -0.312 40.724 40.800 0.394 0.000 0.948 174 D HN 0.386 nan 8.370 nan 0.000 0.460 175 S N 0.411 116.276 115.700 0.275 0.000 2.419 175 S HA -0.128 4.342 4.470 0.001 0.000 0.235 175 S C 2.186 176.910 174.600 0.207 0.000 1.019 175 S CA 0.610 58.981 58.200 0.286 0.000 0.982 175 S CB -0.584 62.697 63.200 0.135 0.000 0.789 175 S HN 0.266 nan 8.310 nan 0.000 0.490 176 L N 0.404 121.692 121.223 0.108 0.000 2.131 176 L HA 0.137 4.478 4.340 0.001 0.000 0.206 176 L C 2.490 179.410 176.870 0.083 0.000 1.087 176 L CA 0.695 55.576 54.840 0.068 0.000 0.767 176 L CB -0.503 41.532 42.059 -0.040 0.000 0.917 176 L HN 0.297 nan 8.230 nan 0.000 0.441 177 L N -1.261 119.971 121.223 0.014 0.000 2.131 177 L HA -0.177 4.163 4.340 0.001 0.000 0.210 177 L C 1.948 178.765 176.870 -0.089 0.000 1.092 177 L CA 1.114 55.857 54.840 -0.162 0.000 0.759 177 L CB -0.440 41.306 42.059 -0.521 0.000 0.903 177 L HN 0.186 nan 8.230 nan 0.000 0.435 178 F N 0.256 120.326 119.950 0.201 0.000 2.811 178 F HA 0.205 4.732 4.527 0.001 0.000 0.301 178 F C 1.689 177.552 175.800 0.105 0.000 1.151 178 F CA 0.466 58.568 58.000 0.169 0.000 1.412 178 F CB -0.383 38.700 39.000 0.138 0.000 1.113 178 F HN 0.173 nan 8.300 nan 0.000 0.579 179 G N 0.262 109.191 108.800 0.215 0.000 2.142 179 G HA2 -0.242 3.719 3.960 0.001 0.000 0.225 179 G HA3 -0.242 3.719 3.960 0.001 0.000 0.225 179 G C 0.283 175.255 174.900 0.120 0.000 1.015 179 G CA 0.191 45.380 45.100 0.150 0.000 0.716 179 G HN 0.393 nan 8.290 nan 0.000 0.508 180 S N 1.034 116.804 115.700 0.117 0.000 2.481 180 S HA 0.517 4.988 4.470 0.001 0.000 0.276 180 S C 0.308 174.923 174.600 0.026 0.000 1.247 180 S CA -0.576 57.664 58.200 0.066 0.000 1.053 180 S CB 1.196 64.436 63.200 0.066 0.000 0.925 180 S HN 0.221 nan 8.310 nan 0.000 0.491 181 P HA -0.083 nan 4.420 nan 0.000 0.218 181 P C -0.417 176.842 177.300 -0.068 0.000 1.149 181 P CA 0.997 64.077 63.100 -0.033 0.000 0.817 181 P CB 0.135 31.800 31.700 -0.058 0.000 0.785 182 R N -0.520 119.908 120.500 -0.121 0.000 2.522 182 R HA 0.578 4.918 4.340 0.001 0.000 0.283 182 R C -1.282 175.041 176.300 0.039 0.000 1.074 182 R CA -0.891 55.117 56.100 -0.155 0.000 0.925 182 R CB 1.798 31.698 30.300 -0.667 0.000 1.205 182 R HN -0.068 nan 8.270 nan 0.000 0.436 183 L N 1.861 123.185 121.223 0.169 0.000 2.341 183 L HA 0.784 5.124 4.340 0.001 0.000 0.278 183 L C -1.052 175.948 176.870 0.218 0.000 1.005 183 L CA -0.409 54.529 54.840 0.163 0.000 0.818 183 L CB 1.941 43.992 42.059 -0.013 0.000 1.259 183 L HN 0.833 nan 8.230 nan 0.000 0.418 184 A N 5.819 128.713 122.820 0.124 0.000 2.287 184 A HA 0.837 5.158 4.320 0.001 0.000 0.317 184 A C -0.335 177.171 177.584 -0.131 0.000 1.220 184 A CA -0.664 51.349 52.037 -0.040 0.000 0.835 184 A CB 0.568 19.345 19.000 -0.372 0.000 1.180 184 A HN 0.799 nan 8.150 nan 0.000 0.500 185 R N 1.335 121.774 120.500 -0.101 0.000 2.758 185 R HA 0.543 4.883 4.340 0.001 0.000 0.265 185 R C -0.129 176.113 176.300 -0.098 0.000 1.016 185 R CA -0.671 55.348 56.100 -0.135 0.000 1.040 185 R CB 0.843 31.056 30.300 -0.144 0.000 1.152 185 R HN 0.943 nan 8.270 nan 0.000 0.503 186 N N -0.005 118.636 118.700 -0.099 0.000 2.776 186 N HA -0.189 4.551 4.740 0.001 0.000 0.250 186 N C 0.349 175.827 175.510 -0.053 0.000 1.112 186 N CA 0.068 53.083 53.050 -0.058 0.000 0.733 186 N CB -0.866 37.607 38.487 -0.023 0.000 1.097 186 N HN 0.500 nan 8.380 nan 0.000 0.558 187 L N -0.646 120.515 121.223 -0.103 0.000 2.341 187 L HA 0.124 4.464 4.340 0.001 0.000 0.214 187 L C 1.706 178.559 176.870 -0.028 0.000 1.115 187 L CA 1.044 55.823 54.840 -0.102 0.000 0.820 187 L CB 0.078 42.003 42.059 -0.223 0.000 0.944 187 L HN 0.366 nan 8.230 nan 0.000 0.452 188 A N -0.208 122.595 122.820 -0.028 0.000 2.708 188 A HA 0.527 4.847 4.320 0.001 0.000 0.293 188 A C 0.325 177.972 177.584 0.105 0.000 1.303 188 A CA -0.126 51.953 52.037 0.069 0.000 0.949 188 A CB -0.104 18.849 19.000 -0.079 0.000 1.121 188 A HN 0.211 nan 8.150 nan 0.000 0.542 206 P HA 0.053 nan 4.420 nan 0.000 0.269 206 P C -1.355 175.979 177.300 0.056 0.000 1.215 206 P CA 0.104 63.252 63.100 0.079 0.000 0.780 206 P CB 0.482 32.308 31.700 0.210 0.000 0.898 207 E N 1.397 121.630 120.200 0.054 0.000 2.372 207 E HA 0.585 4.935 4.350 0.001 0.000 0.279 207 E C -1.020 175.613 176.600 0.056 0.000 0.946 207 E CA -0.998 55.417 56.400 0.026 0.000 0.769 207 E CB 1.461 31.174 29.700 0.023 0.000 1.230 207 E HN 0.376 nan 8.360 nan 0.000 0.442 208 I N -0.681 119.914 120.570 0.042 0.000 2.797 208 I HA 0.716 4.886 4.170 0.001 0.000 0.307 208 I C -0.957 175.230 176.117 0.116 0.000 1.033 208 I CA -1.415 59.962 61.300 0.128 0.000 1.071 208 I CB 1.590 39.699 38.000 0.181 0.000 1.255 208 I HN 0.564 nan 8.210 nan 0.000 0.445 209 I N 4.786 125.442 120.570 0.144 0.000 2.512 209 I HA 0.375 4.546 4.170 0.001 0.000 0.287 209 I C -1.211 174.961 176.117 0.091 0.000 1.069 209 I CA -0.491 60.862 61.300 0.089 0.000 1.056 209 I CB 2.220 40.215 38.000 -0.008 0.000 1.229 209 I HN 0.434 nan 8.210 nan 0.000 0.429 210 I N 6.092 126.720 120.570 0.097 0.000 2.339 210 I HA 0.176 4.347 4.170 0.001 0.000 0.290 210 I C 0.645 176.817 176.117 0.092 0.000 0.994 210 I CA -0.225 61.120 61.300 0.075 0.000 1.191 210 I CB 1.518 39.559 38.000 0.069 0.000 1.343 210 I HN 0.534 nan 8.210 nan 0.000 0.458 211 L N 5.415 126.682 121.223 0.073 0.000 1.970 211 L HA -0.178 4.163 4.340 0.001 0.000 0.212 211 L C 2.319 179.251 176.870 0.104 0.000 1.071 211 L CA 1.975 56.884 54.840 0.115 0.000 0.751 211 L CB -0.496 41.614 42.059 0.083 0.000 0.889 211 L HN 0.769 nan 8.230 nan 0.000 0.432 212 E N -0.375 119.863 120.200 0.064 0.000 2.086 212 E HA -0.225 4.125 4.350 0.001 0.000 0.200 212 E C 2.112 178.742 176.600 0.050 0.000 1.012 212 E CA 2.093 58.523 56.400 0.049 0.000 0.812 212 E CB -0.560 29.159 29.700 0.031 0.000 0.743 212 E HN 0.588 nan 8.360 nan 0.000 0.453 213 S N 0.346 116.079 115.700 0.056 0.000 2.382 213 S HA -0.079 4.391 4.470 0.001 0.000 0.228 213 S C 1.683 176.318 174.600 0.058 0.000 1.027 213 S CA 1.014 59.245 58.200 0.052 0.000 0.991 213 S CB -0.360 62.874 63.200 0.055 0.000 0.823 213 S HN 0.354 nan 8.310 nan 0.000 0.469 214 N N 1.342 120.098 118.700 0.093 0.000 2.216 214 N HA 0.073 4.813 4.740 0.001 0.000 0.183 214 N C 1.687 177.216 175.510 0.032 0.000 1.017 214 N CA 0.718 53.822 53.050 0.090 0.000 0.861 214 N CB -0.260 38.359 38.487 0.221 0.000 0.986 214 N HN 0.344 nan 8.380 nan 0.000 0.428 215 L N 1.423 122.673 121.223 0.045 0.000 2.027 215 L HA -0.143 4.198 4.340 0.001 0.000 0.206 215 L C 2.323 179.192 176.870 -0.001 0.000 1.074 215 L CA 1.234 56.082 54.840 0.013 0.000 0.745 215 L CB -0.315 41.760 42.059 0.028 0.000 0.898 215 L HN 0.082 nan 8.230 nan 0.000 0.433 216 K N -0.270 120.136 120.400 0.010 0.000 2.032 216 K HA -0.224 4.096 4.320 0.001 0.000 0.209 216 K C 2.261 178.858 176.600 -0.005 0.000 1.048 216 K CA 1.341 57.630 56.287 0.004 0.000 0.927 216 K CB -0.227 32.279 32.500 0.010 0.000 0.712 216 K HN 0.162 nan 8.250 nan 0.000 0.441 217 R N 1.168 121.666 120.500 -0.003 0.000 2.094 217 R HA -0.134 4.206 4.340 0.001 0.000 0.239 217 R C 2.120 178.402 176.300 -0.029 0.000 1.137 217 R CA 1.534 57.627 56.100 -0.012 0.000 0.943 217 R CB -0.309 29.986 30.300 -0.007 0.000 0.850 217 R HN 0.153 nan 8.270 nan 0.000 0.433 218 L N -0.133 121.065 121.223 -0.043 0.000 2.465 218 L HA 0.112 4.453 4.340 0.001 0.000 0.224 218 L C 0.950 177.790 176.870 -0.050 0.000 1.145 218 L CA 0.529 55.332 54.840 -0.062 0.000 0.834 218 L CB -0.146 41.854 42.059 -0.098 0.000 0.944 218 L HN 0.562 nan 8.230 nan 0.000 0.451 219 G N 1.092 109.871 108.800 -0.034 0.000 2.370 219 G HA2 -0.214 3.746 3.960 0.001 0.000 0.295 219 G HA3 -0.214 3.746 3.960 0.001 0.000 0.295 219 G C -0.682 174.199 174.900 -0.031 0.000 1.045 219 G CA -0.135 44.949 45.100 -0.028 0.000 1.199 219 G HN 0.085 nan 8.290 nan 0.000 0.513 220 L N -0.230 120.976 121.223 -0.027 0.000 2.409 220 L HA 0.888 5.228 4.340 0.001 0.000 0.255 220 L C 0.680 177.543 176.870 -0.012 0.000 1.027 220 L CA -0.219 54.605 54.840 -0.028 0.000 0.834 220 L CB 2.040 44.069 42.059 -0.049 0.000 1.426 220 L HN 0.569 nan 8.230 nan 0.000 0.411 221 T N -3.043 111.506 114.554 -0.009 0.000 2.950 221 T HA 0.458 4.808 4.350 0.001 0.000 0.288 221 T C 0.913 175.615 174.700 0.002 0.000 1.035 221 T CA -0.660 61.443 62.100 0.005 0.000 1.028 221 T CB 1.575 70.449 68.868 0.010 0.000 1.109 221 T HN 0.587 nan 8.240 nan 0.000 0.514 222 R N 0.337 120.846 120.500 0.016 0.000 2.127 222 R HA -0.131 4.210 4.340 0.001 0.000 0.238 222 R C 2.038 178.334 176.300 -0.006 0.000 1.134 222 R CA 1.790 57.899 56.100 0.015 0.000 0.975 222 R CB -0.260 30.063 30.300 0.037 0.000 0.865 222 R HN 0.853 nan 8.270 nan 0.000 0.447 223 E N -0.063 120.140 120.200 0.006 0.000 2.077 223 E HA -0.239 4.112 4.350 0.001 0.000 0.193 223 E C 2.102 178.687 176.600 -0.025 0.000 0.989 223 E CA 1.482 57.883 56.400 0.002 0.000 0.800 223 E CB 0.028 29.743 29.700 0.024 0.000 0.746 223 E HN 0.505 nan 8.360 nan 0.000 0.452 224 Q N 0.177 119.962 119.800 -0.025 0.000 2.172 224 Q HA -0.132 4.208 4.340 0.001 0.000 0.200 224 Q C 2.247 178.204 176.000 -0.071 0.000 0.964 224 Q CA 0.610 56.389 55.803 -0.040 0.000 0.855 224 Q CB -0.048 28.672 28.738 -0.030 0.000 0.918 224 Q HN 0.171 nan 8.270 nan 0.000 0.444 225 L N 0.844 122.021 121.223 -0.076 0.000 2.042 225 L HA -0.173 4.168 4.340 0.001 0.000 0.210 225 L C 1.917 178.696 176.870 -0.152 0.000 1.076 225 L CA 1.647 56.422 54.840 -0.108 0.000 0.749 225 L CB -0.298 41.720 42.059 -0.068 0.000 0.893 225 L HN 0.194 nan 8.230 nan 0.000 0.432 226 I N -0.439 120.031 120.570 -0.166 0.000 2.226 226 I HA -0.277 3.894 4.170 0.001 0.000 0.245 226 I C 1.955 177.948 176.117 -0.207 0.000 1.100 226 I CA 1.324 62.463 61.300 -0.268 0.000 1.374 226 I CB -0.527 37.352 38.000 -0.201 0.000 1.057 226 I HN 0.285 nan 8.210 nan 0.000 0.413 227 D N 0.792 121.111 120.400 -0.135 0.000 2.178 227 D HA -0.103 4.538 4.640 0.001 0.000 0.202 227 D C 2.264 178.497 176.300 -0.112 0.000 0.974 227 D CA 1.230 55.157 54.000 -0.122 0.000 0.841 227 D CB -0.052 40.685 40.800 -0.105 0.000 0.953 227 D HN 0.355 nan 8.370 nan 0.000 0.478 228 I N 1.080 121.581 120.570 -0.114 0.000 2.252 228 I HA -0.223 3.948 4.170 0.001 0.000 0.245 228 I C 2.494 178.540 176.117 -0.118 0.000 1.102 228 I CA 0.839 62.075 61.300 -0.106 0.000 1.385 228 I CB -0.178 37.750 38.000 -0.121 0.000 1.064 228 I HN -0.086 nan 8.210 nan 0.000 0.414 229 A N 1.173 123.900 122.820 -0.155 0.000 1.908 229 A HA -0.199 4.122 4.320 0.001 0.000 0.218 229 A C 2.298 179.823 177.584 -0.097 0.000 1.181 229 A CA 1.575 53.521 52.037 -0.151 0.000 0.627 229 A CB -0.855 17.989 19.000 -0.261 0.000 0.818 229 A HN 0.377 nan 8.150 nan 0.000 0.445 230 I N -0.387 120.125 120.570 -0.095 0.000 2.163 230 I HA -0.283 3.887 4.170 0.001 0.000 0.243 230 I C 2.401 178.496 176.117 -0.037 0.000 1.085 230 I CA 1.259 62.543 61.300 -0.027 0.000 1.347 230 I CB -0.402 37.579 38.000 -0.031 0.000 1.044 230 I HN 0.305 nan 8.210 nan 0.000 0.408 231 L N 0.103 121.287 121.223 -0.065 0.000 2.081 231 L HA -0.217 4.123 4.340 0.001 0.000 0.212 231 L C 2.155 178.989 176.870 -0.059 0.000 1.080 231 L CA 1.096 55.896 54.840 -0.067 0.000 0.754 231 L CB -0.495 41.518 42.059 -0.076 0.000 0.893 231 L HN 0.135 nan 8.230 nan 0.000 0.433 232 V N -0.358 119.522 119.914 -0.056 0.000 3.646 232 V HA 0.239 4.359 4.120 0.001 0.000 0.277 232 V C 0.892 176.972 176.094 -0.023 0.000 1.274 232 V CA 0.520 62.792 62.300 -0.046 0.000 1.164 232 V CB -1.129 30.661 31.823 -0.055 0.000 0.926 232 V HN 0.623 nan 8.190 nan 0.000 0.442 233 G N 1.050 109.844 108.800 -0.009 0.000 2.722 233 G HA2 0.003 3.963 3.960 0.001 0.000 0.686 233 G HA3 0.003 3.963 3.960 0.001 0.000 0.686 233 G C -0.212 174.713 174.900 0.041 0.000 1.282 233 G CA -0.082 45.029 45.100 0.019 0.000 0.817 233 G HN 0.836 nan 8.290 nan 0.000 0.605 234 T N -2.331 112.268 114.554 0.075 0.000 2.647 234 T HA 0.639 4.989 4.350 0.001 0.000 0.295 234 T C 0.216 174.908 174.700 -0.014 0.000 1.126 234 T CA 0.256 62.408 62.100 0.087 0.000 1.040 234 T CB 1.609 70.641 68.868 0.274 0.000 1.472 234 T HN 0.349 nan 8.240 nan 0.000 0.500 235 D N -0.271 120.013 120.400 -0.194 0.000 2.358 235 D HA 0.105 4.746 4.640 0.001 0.000 0.241 235 D C 0.184 176.197 176.300 -0.479 0.000 1.094 235 D CA 0.841 54.612 54.000 -0.381 0.000 0.907 235 D CB -0.171 40.310 40.800 -0.532 0.000 0.893 235 D HN 0.575 nan 8.370 nan 0.000 0.528 236 Y N -0.297 120.093 120.300 0.150 0.000 2.448 236 Y HA 0.107 4.657 4.550 0.001 0.000 0.257 236 Y C 0.840 176.823 175.900 0.138 0.000 1.089 236 Y CA -0.654 57.555 58.100 0.182 0.000 1.245 236 Y CB 0.612 39.212 38.460 0.232 0.000 1.282 236 Y HN -0.109 nan 8.280 nan 0.000 0.529 237 N N -0.207 118.613 118.700 0.200 0.000 2.859 237 N HA 0.128 4.869 4.740 0.001 0.000 0.250 237 N C -1.490 174.064 175.510 0.072 0.000 1.341 237 N CA -0.710 52.417 53.050 0.128 0.000 0.881 237 N CB 1.409 39.963 38.487 0.113 0.000 1.516 237 N HN 0.056 nan 8.380 nan 0.000 0.503 238 E N 0.116 120.342 120.200 0.044 0.000 2.266 238 E HA 0.428 4.779 4.350 0.001 0.000 0.277 238 E C 0.680 177.285 176.600 0.008 0.000 1.018 238 E CA -0.876 55.538 56.400 0.022 0.000 0.840 238 E CB 1.169 30.877 29.700 0.014 0.000 1.082 238 E HN 0.627 nan 8.360 nan 0.000 0.395 239 G N 0.994 109.794 108.800 -0.001 0.000 2.712 239 G HA2 0.121 4.082 3.960 0.001 0.000 0.258 239 G HA3 0.121 4.082 3.960 0.001 0.000 0.258 239 G C -0.443 174.440 174.900 -0.029 0.000 1.241 239 G CA -0.510 44.580 45.100 -0.018 0.000 0.923 239 G HN 0.341 nan 8.290 nan 0.000 0.548 240 V N 0.144 120.030 119.914 -0.047 0.000 2.407 240 V HA 0.407 4.527 4.120 0.001 0.000 0.278 240 V C 0.721 176.780 176.094 -0.058 0.000 1.037 240 V CA -1.068 61.198 62.300 -0.056 0.000 0.900 240 V CB 0.964 32.740 31.823 -0.079 0.000 0.983 240 V HN 0.792 nan 8.190 nan 0.000 0.459 241 K N 5.506 125.878 120.400 -0.046 0.000 2.504 241 K HA 0.164 4.484 4.320 0.001 0.000 0.278 241 K C 1.094 177.662 176.600 -0.053 0.000 1.025 241 K CA 1.260 57.522 56.287 -0.040 0.000 1.093 241 K CB -0.165 32.316 32.500 -0.030 0.000 0.873 241 K HN 1.553 nan 8.250 nan 0.000 0.483 242 G N 2.063 110.835 108.800 -0.048 0.000 2.159 242 G HA2 -0.226 3.735 3.960 0.001 0.000 0.256 242 G HA3 -0.226 3.735 3.960 0.001 0.000 0.256 242 G C -0.301 174.554 174.900 -0.074 0.000 0.977 242 G CA 0.111 45.179 45.100 -0.053 0.000 0.652 242 G HN 0.523 nan 8.290 nan 0.000 0.531 243 V N 0.573 120.436 119.914 -0.085 0.000 2.409 243 V HA 0.823 4.943 4.120 0.001 0.000 0.291 243 V C 0.863 176.911 176.094 -0.076 0.000 1.020 243 V CA 0.067 62.304 62.300 -0.105 0.000 0.848 243 V CB 1.394 33.128 31.823 -0.148 0.000 0.990 243 V HN 0.747 nan 8.190 nan 0.000 0.430 244 G N 1.800 110.560 108.800 -0.068 0.000 2.932 244 G HA2 0.517 4.478 3.960 0.001 0.000 0.283 244 G HA3 0.517 4.478 3.960 0.001 0.000 0.283 244 G C 1.048 175.909 174.900 -0.064 0.000 1.336 244 G CA 0.083 45.149 45.100 -0.057 0.000 1.056 244 G HN 0.893 nan 8.290 nan 0.000 0.522 245 V N -1.428 118.445 119.914 -0.069 0.000 2.469 245 V HA -0.142 3.978 4.120 0.001 0.000 0.251 245 V C 2.329 178.380 176.094 -0.072 0.000 1.064 245 V CA 2.139 64.387 62.300 -0.086 0.000 1.066 245 V CB -0.677 31.080 31.823 -0.110 0.000 0.667 245 V HN 0.451 nan 8.190 nan 0.000 0.461 246 K N 1.072 121.439 120.400 -0.054 0.000 1.969 246 K HA -0.191 4.130 4.320 0.001 0.000 0.216 246 K C 2.202 178.794 176.600 -0.014 0.000 1.048 246 K CA 2.317 58.581 56.287 -0.037 0.000 0.948 246 K CB -0.669 31.814 32.500 -0.028 0.000 0.726 246 K HN 0.553 nan 8.250 nan 0.000 0.442 247 K N 0.440 120.834 120.400 -0.010 0.000 1.991 247 K HA -0.149 4.172 4.320 0.001 0.000 0.212 247 K C 2.227 178.857 176.600 0.049 0.000 1.049 247 K CA 1.517 57.819 56.287 0.024 0.000 0.932 247 K CB -0.290 32.166 32.500 -0.073 0.000 0.717 247 K HN 0.198 nan 8.250 nan 0.000 0.441 248 A N 1.355 124.159 122.820 -0.028 0.000 1.896 248 A HA -0.255 4.065 4.320 0.001 0.000 0.220 248 A C 2.096 179.690 177.584 0.018 0.000 1.206 248 A CA 2.059 54.085 52.037 -0.019 0.000 0.647 248 A CB -0.933 18.030 19.000 -0.062 0.000 0.828 248 A HN 0.412 nan 8.150 nan 0.000 0.455 249 L N 0.642 121.852 121.223 -0.020 0.000 2.042 249 L HA -0.210 4.131 4.340 0.001 0.000 0.210 249 L C 2.108 178.971 176.870 -0.011 0.000 1.076 249 L CA 2.635 57.452 54.840 -0.038 0.000 0.749 249 L CB -0.861 41.155 42.059 -0.071 0.000 0.893 249 L HN 0.642 nan 8.230 nan 0.000 0.432 250 N N -1.815 116.900 118.700 0.024 0.000 2.025 250 N HA -0.290 4.450 4.740 0.001 0.000 0.194 250 N C 2.029 177.519 175.510 -0.032 0.000 1.044 250 N CA 1.761 54.813 53.050 0.003 0.000 0.851 250 N CB -0.315 38.210 38.487 0.063 0.000 1.036 250 N HN 0.359 nan 8.380 nan 0.000 0.422 251 Y N 1.155 121.405 120.300 -0.084 0.000 2.128 251 Y HA -0.132 4.419 4.550 0.001 0.000 0.284 251 Y C 2.393 178.289 175.900 -0.008 0.000 1.154 251 Y CA 0.908 58.980 58.100 -0.047 0.000 1.149 251 Y CB -0.309 38.198 38.460 0.080 0.000 0.976 251 Y HN 0.204 nan 8.280 nan 0.000 0.505 252 I N -0.001 120.653 120.570 0.139 0.000 2.361 252 I HA -0.262 3.908 4.170 0.001 0.000 0.251 252 I C 2.176 178.299 176.117 0.010 0.000 1.133 252 I CA 1.468 62.813 61.300 0.075 0.000 1.413 252 I CB -0.935 37.077 38.000 0.021 0.000 1.073 252 I HN 0.245 nan 8.210 nan 0.000 0.424 253 K N 0.247 120.621 120.400 -0.043 0.000 2.167 253 K HA -0.076 4.244 4.320 0.001 0.000 0.203 253 K C 1.734 178.255 176.600 -0.130 0.000 1.052 253 K CA 1.555 57.797 56.287 -0.075 0.000 0.956 253 K CB 0.113 32.564 32.500 -0.081 0.000 0.735 253 K HN 0.414 nan 8.250 nan 0.000 0.451 254 T N -2.915 111.482 114.554 -0.261 0.000 3.144 254 T HA 0.056 4.407 4.350 0.001 0.000 0.249 254 T C 0.887 175.283 174.700 -0.507 0.000 1.089 254 T CA 0.128 61.970 62.100 -0.430 0.000 0.989 254 T CB -0.060 68.415 68.868 -0.654 0.000 0.992 254 T HN 0.208 nan 8.240 nan 0.000 0.540 255 Y N -0.180 120.082 120.300 -0.063 0.000 2.728 255 Y HA 0.418 4.969 4.550 0.001 0.000 0.256 255 Y C 2.032 177.931 175.900 -0.002 0.000 1.112 255 Y CA -0.602 57.479 58.100 -0.032 0.000 1.240 255 Y CB 0.983 39.433 38.460 -0.016 0.000 1.337 255 Y HN 0.333 nan 8.280 nan 0.000 0.559 256 G N 1.665 110.534 108.800 0.114 0.000 4.825 256 G HA2 -0.350 3.610 3.960 0.001 0.000 0.224 256 G HA3 -0.350 3.610 3.960 0.001 0.000 0.224 256 G C 0.114 175.060 174.900 0.075 0.000 1.356 256 G CA 0.929 46.076 45.100 0.079 0.000 0.966 256 G HN 0.414 nan 8.290 nan 0.000 0.690 257 D N -0.295 120.165 120.400 0.100 0.000 2.533 257 D HA 0.524 5.164 4.640 0.001 0.000 0.247 257 D C 1.310 177.622 176.300 0.020 0.000 1.056 257 D CA -0.412 53.626 54.000 0.063 0.000 1.054 257 D CB 1.900 42.777 40.800 0.128 0.000 1.400 257 D HN 0.358 nan 8.370 nan 0.000 0.533 258 I N -0.587 119.903 120.570 -0.134 0.000 2.830 258 I HA -0.139 4.032 4.170 0.001 0.000 0.263 258 I C 1.329 177.281 176.117 -0.275 0.000 1.230 258 I CA 0.555 61.717 61.300 -0.230 0.000 1.480 258 I CB -0.078 37.711 38.000 -0.353 0.000 1.095 258 I HN 0.268 nan 8.210 nan 0.000 0.455 259 F N -0.016 119.940 119.950 0.010 0.000 2.163 259 F HA -0.103 4.425 4.527 0.001 0.000 0.297 259 F C 2.551 178.329 175.800 -0.038 0.000 1.094 259 F CA 0.554 58.547 58.000 -0.012 0.000 1.290 259 F CB -0.492 38.501 39.000 -0.011 0.000 1.017 259 F HN -0.101 nan 8.300 nan 0.000 0.483 260 R N 0.995 121.568 120.500 0.122 0.000 2.062 260 R HA -0.052 4.289 4.340 0.001 0.000 0.231 260 R C 2.380 178.573 176.300 -0.179 0.000 1.136 260 R CA 1.455 57.531 56.100 -0.041 0.000 0.948 260 R CB -1.310 28.977 30.300 -0.021 0.000 0.845 260 R HN 0.275 nan 8.270 nan 0.000 0.430 261 A N 0.904 123.705 122.820 -0.032 0.000 1.892 261 A HA -0.178 4.142 4.320 0.001 0.000 0.218 261 A C 2.167 179.784 177.584 0.055 0.000 1.188 261 A CA 1.382 53.489 52.037 0.117 0.000 0.631 261 A CB -0.670 18.503 19.000 0.288 0.000 0.822 261 A HN 0.223 nan 8.150 nan 0.000 0.447 262 L N -0.140 121.085 121.223 0.002 0.000 2.079 262 L HA -0.157 4.183 4.340 0.001 0.000 0.210 262 L C 2.394 179.256 176.870 -0.014 0.000 1.081 262 L CA 2.352 57.184 54.840 -0.013 0.000 0.752 262 L CB -0.658 41.387 42.059 -0.023 0.000 0.896 262 L HN 0.547 nan 8.230 nan 0.000 0.433 263 K N -0.926 119.454 120.400 -0.032 0.000 2.155 263 K HA -0.103 4.218 4.320 0.001 0.000 0.203 263 K C 2.032 178.590 176.600 -0.070 0.000 1.052 263 K CA 0.984 57.243 56.287 -0.047 0.000 0.948 263 K CB 0.003 32.467 32.500 -0.060 0.000 0.728 263 K HN 0.276 nan 8.250 nan 0.000 0.448 264 A N 1.502 124.249 122.820 -0.121 0.000 1.940 264 A HA -0.054 4.267 4.320 0.001 0.000 0.219 264 A C 1.368 179.007 177.584 0.093 0.000 1.176 264 A CA 1.116 53.119 52.037 -0.056 0.000 0.631 264 A CB -0.408 18.579 19.000 -0.021 0.000 0.814 264 A HN 0.259 nan 8.150 nan 0.000 0.446 265 L N -2.798 118.464 121.223 0.065 0.000 2.970 265 L HA 0.388 4.728 4.340 0.001 0.000 0.214 265 L C 1.572 178.443 176.870 0.001 0.000 1.317 265 L CA -0.278 54.574 54.840 0.021 0.000 1.187 265 L CB 0.020 42.049 42.059 -0.049 0.000 2.155 265 L HN 0.208 nan 8.230 nan 0.000 0.554 266 K N -0.133 120.259 120.400 -0.013 0.000 2.378 266 K HA 0.159 4.479 4.320 0.001 0.000 0.222 266 K C 0.140 176.731 176.600 -0.016 0.000 1.178 266 K CA 0.224 56.504 56.287 -0.011 0.000 0.827 266 K CB 0.425 32.920 32.500 -0.009 0.000 1.412 266 K HN 0.390 nan 8.250 nan 0.000 0.443 267 V N 3.170 123.071 119.914 -0.022 0.000 2.832 267 V HA -0.043 4.077 4.120 0.001 0.000 0.299 267 V C -0.494 175.586 176.094 -0.024 0.000 1.201 267 V CA 0.021 62.306 62.300 -0.024 0.000 1.325 267 V CB -0.384 31.421 31.823 -0.030 0.000 0.871 267 V HN 0.562 nan 8.190 nan 0.000 0.509 268 N N 4.572 123.259 118.700 -0.021 0.000 2.372 268 N HA 0.480 5.221 4.740 0.001 0.000 0.285 268 N C -0.659 174.832 175.510 -0.032 0.000 1.008 268 N CA -0.887 52.153 53.050 -0.018 0.000 0.880 268 N CB 2.169 40.654 38.487 -0.003 0.000 1.239 268 N HN 0.721 nan 8.380 nan 0.000 0.484 269 I N 1.158 121.706 120.570 -0.037 0.000 2.638 269 I HA 0.061 4.231 4.170 0.001 0.000 0.286 269 I C 0.538 176.612 176.117 -0.072 0.000 1.088 269 I CA -0.196 61.076 61.300 -0.047 0.000 1.397 269 I CB 0.523 38.499 38.000 -0.039 0.000 1.414 269 I HN 0.385 nan 8.210 nan 0.000 0.566 270 D N 3.452 123.772 120.400 -0.133 0.000 2.225 270 D HA 0.229 4.869 4.640 0.001 0.000 0.249 270 D C -0.013 176.104 176.300 -0.304 0.000 1.052 270 D CA -0.215 53.608 54.000 -0.294 0.000 0.909 270 D CB 0.973 41.467 40.800 -0.509 0.000 1.186 270 D HN 0.704 nan 8.370 nan 0.000 0.431 271 H N -0.978 118.083 119.070 -0.016 0.000 2.992 271 H HA -0.157 4.399 4.556 0.001 0.000 0.266 271 H C 1.352 176.608 175.328 -0.120 0.000 1.200 271 H CA -0.038 55.964 56.048 -0.076 0.000 1.135 271 H CB -1.795 27.889 29.762 -0.131 0.000 1.282 271 H HN 0.144 nan 8.280 nan 0.000 0.351 272 V N 0.218 120.147 119.914 0.025 0.000 2.282 272 V HA -0.334 3.786 4.120 0.001 0.000 0.249 272 V C 2.440 178.550 176.094 0.028 0.000 1.057 272 V CA 2.523 64.815 62.300 -0.013 0.000 1.032 272 V CB -0.370 31.430 31.823 -0.038 0.000 0.645 272 V HN 0.599 nan 8.190 nan 0.000 0.447 273 E N 0.054 120.354 120.200 0.167 0.000 2.077 273 E HA -0.249 4.101 4.350 0.001 0.000 0.193 273 E C 2.195 178.833 176.600 0.063 0.000 0.989 273 E CA 1.574 58.098 56.400 0.208 0.000 0.800 273 E CB -0.063 29.766 29.700 0.215 0.000 0.746 273 E HN 0.743 nan 8.360 nan 0.000 0.452 274 E N 0.383 120.561 120.200 -0.037 0.000 2.047 274 E HA -0.180 4.171 4.350 0.001 0.000 0.191 274 E C 2.235 178.612 176.600 -0.373 0.000 0.987 274 E CA 0.943 57.248 56.400 -0.160 0.000 0.799 274 E CB -0.044 29.511 29.700 -0.242 0.000 0.752 274 E HN 0.344 nan 8.360 nan 0.000 0.449 275 I N 2.036 122.274 120.570 -0.553 0.000 2.099 275 I HA -0.309 3.862 4.170 0.001 0.000 0.239 275 I C 2.646 178.761 176.117 -0.005 0.000 1.066 275 I CA 1.732 62.737 61.300 -0.492 0.000 1.324 275 I CB -1.351 36.512 38.000 -0.229 0.000 1.037 275 I HN 0.197 nan 8.210 nan 0.000 0.401 276 R N 1.001 121.544 120.500 0.070 0.000 2.096 276 R HA -0.111 4.229 4.340 0.001 0.000 0.235 276 R C 1.886 178.292 176.300 0.176 0.000 1.127 276 R CA 1.377 57.575 56.100 0.164 0.000 0.968 276 R CB -0.732 29.605 30.300 0.062 0.000 0.861 276 R HN 0.378 nan 8.270 nan 0.000 0.440 277 N N 0.659 119.438 118.700 0.132 0.000 2.120 277 N HA -0.159 4.581 4.740 0.001 0.000 0.188 277 N C 1.519 177.136 175.510 0.179 0.000 1.024 277 N CA 1.218 54.352 53.050 0.140 0.000 0.852 277 N CB -0.315 38.246 38.487 0.122 0.000 1.003 277 N HN 0.171 nan 8.380 nan 0.000 0.424 278 F N 0.950 120.918 119.950 0.030 0.000 2.102 278 F HA -0.122 4.405 4.527 0.001 0.000 0.298 278 F C 1.974 177.864 175.800 0.149 0.000 1.105 278 F CA 1.188 59.215 58.000 0.045 0.000 1.239 278 F CB -0.482 38.516 39.000 -0.004 0.000 0.991 278 F HN -0.135 nan 8.300 nan 0.000 0.474 279 F N -0.301 119.747 119.950 0.163 0.000 2.134 279 F HA -0.169 4.359 4.527 0.001 0.000 0.299 279 F C 2.210 178.032 175.800 0.036 0.000 1.097 279 F CA 1.357 59.345 58.000 -0.020 0.000 1.264 279 F CB -1.067 37.845 39.000 -0.147 0.000 1.001 279 F HN 0.029 nan 8.300 nan 0.000 0.479 280 L N -0.255 121.108 121.223 0.232 0.000 2.056 280 L HA -0.088 4.253 4.340 0.001 0.000 0.207 280 L C 0.991 177.933 176.870 0.118 0.000 1.078 280 L CA 1.765 56.697 54.840 0.153 0.000 0.749 280 L CB -0.368 41.763 42.059 0.120 0.000 0.901 280 L HN 0.153 nan 8.230 nan 0.000 0.433 281 N N 0.018 118.763 118.700 0.075 0.000 2.733 281 N HA 0.213 4.954 4.740 0.001 0.000 0.271 281 N C -2.684 172.773 175.510 -0.088 0.000 1.720 281 N CA -1.260 51.801 53.050 0.018 0.000 0.803 281 N CB 0.763 39.271 38.487 0.034 0.000 1.208 281 N HN 0.087 nan 8.380 nan 0.000 0.498 282 P HA 0.265 nan 4.420 nan 0.000 0.272 282 P C -2.827 174.263 177.300 -0.350 0.000 1.230 282 P CA -0.889 61.908 63.100 -0.505 0.000 0.788 282 P CB 0.307 31.600 31.700 -0.678 0.000 0.949 283 P HA 0.137 nan 4.420 nan 0.000 0.276 283 P C -0.348 176.795 177.300 -0.261 0.000 1.243 283 P CA 0.130 63.114 63.100 -0.194 0.000 0.768 283 P CB 0.549 32.202 31.700 -0.078 0.000 0.856 284 V N 0.186 119.922 119.914 -0.297 0.000 3.105 284 V HA 0.905 5.026 4.120 0.001 0.000 0.311 284 V C -0.621 175.310 176.094 -0.272 0.000 1.287 284 V CA -0.726 61.353 62.300 -0.367 0.000 1.066 284 V CB 1.922 33.297 31.823 -0.747 0.000 1.105 284 V HN 0.486 nan 8.190 nan 0.000 0.462 285 T N -1.188 113.260 114.554 -0.175 0.000 2.923 285 T HA 0.466 4.816 4.350 0.001 0.000 0.311 285 T C -0.693 174.192 174.700 0.309 0.000 1.183 285 T CA -0.165 61.952 62.100 0.028 0.000 1.020 285 T CB 2.063 70.981 68.868 0.082 0.000 1.165 285 T HN 0.866 nan 8.240 nan 0.000 0.482 286 D N 1.226 121.766 120.400 0.235 0.000 2.366 286 D HA 0.123 4.763 4.640 0.001 0.000 0.205 286 D C -0.224 176.017 176.300 -0.097 0.000 1.022 286 D CA 0.258 54.360 54.000 0.170 0.000 0.868 286 D CB 0.358 41.211 40.800 0.089 0.000 0.953 286 D HN 0.538 nan 8.370 nan 0.000 0.514 287 D N 1.417 121.850 120.400 0.055 0.000 2.541 287 D HA 0.086 4.726 4.640 0.001 0.000 0.231 287 D C -0.098 176.267 176.300 0.107 0.000 1.163 287 D CA 0.283 54.291 54.000 0.012 0.000 1.077 287 D CB -0.831 39.992 40.800 0.038 0.000 1.110 287 D HN 0.321 nan 8.370 nan 0.000 0.499 288 Y N -2.071 118.240 120.300 0.019 0.000 2.750 288 Y HA 0.598 5.148 4.550 0.001 0.000 0.335 288 Y C -1.262 174.636 175.900 -0.004 0.000 1.252 288 Y CA -1.764 56.339 58.100 0.004 0.000 1.064 288 Y CB 1.235 39.711 38.460 0.027 0.000 1.321 288 Y HN 0.022 nan 8.280 nan 0.000 0.451 289 R N 1.523 122.126 120.500 0.171 0.000 2.572 289 R HA 0.514 4.855 4.340 0.001 0.000 0.273 289 R C -1.999 174.355 176.300 0.090 0.000 1.168 289 R CA -0.815 55.327 56.100 0.070 0.000 1.021 289 R CB 1.319 31.601 30.300 -0.031 0.000 1.249 289 R HN 0.575 nan 8.270 nan 0.000 0.423 290 I N 2.851 123.498 120.570 0.129 0.000 2.483 290 I HA 0.106 4.277 4.170 0.001 0.000 0.291 290 I C -0.026 176.096 176.117 0.008 0.000 1.112 290 I CA 0.365 61.695 61.300 0.051 0.000 1.350 290 I CB -0.274 37.826 38.000 0.166 0.000 1.419 290 I HN 0.727 nan 8.210 nan 0.000 0.523 291 E N 6.413 126.524 120.200 -0.148 0.000 2.244 291 E HA 0.359 4.710 4.350 0.001 0.000 0.260 291 E C -1.347 175.136 176.600 -0.193 0.000 0.884 291 E CA -0.514 55.846 56.400 -0.066 0.000 0.777 291 E CB 1.709 31.379 29.700 -0.050 0.000 1.197 291 E HN 0.237 nan 8.360 nan 0.000 0.416 292 F N 2.842 122.811 119.950 0.031 0.000 2.384 292 F HA 0.304 4.831 4.527 0.001 0.000 0.359 292 F C 0.925 176.746 175.800 0.035 0.000 1.143 292 F CA -0.617 57.407 58.000 0.038 0.000 1.216 292 F CB 0.297 39.326 39.000 0.049 0.000 1.512 292 F HN 0.117 nan 8.300 nan 0.000 0.573 293 R N 0.841 121.411 120.500 0.117 0.000 2.652 293 R HA 0.226 4.567 4.340 0.001 0.000 0.271 293 R C 0.303 176.678 176.300 0.125 0.000 1.129 293 R CA -0.867 55.291 56.100 0.097 0.000 1.200 293 R CB 0.613 30.941 30.300 0.047 0.000 1.146 293 R HN 0.357 nan 8.270 nan 0.000 0.581 294 E N 2.505 122.771 120.200 0.111 0.000 2.383 294 E HA 0.122 4.473 4.350 0.001 0.000 0.264 294 E C -2.025 174.670 176.600 0.158 0.000 1.050 294 E CA -1.605 54.876 56.400 0.134 0.000 0.896 294 E CB 0.366 30.130 29.700 0.106 0.000 0.982 294 E HN 0.359 nan 8.360 nan 0.000 0.424 295 P HA 0.108 nan 4.420 nan 0.000 0.287 295 P C -0.608 176.901 177.300 0.349 0.000 1.281 295 P CA -0.400 62.831 63.100 0.218 0.000 0.781 295 P CB 0.654 32.426 31.700 0.120 0.000 0.903 296 D N 3.134 123.675 120.400 0.235 0.000 2.483 296 D HA 0.100 4.740 4.640 0.001 0.000 0.220 296 D C 0.953 177.397 176.300 0.240 0.000 1.173 296 D CA -0.474 53.649 54.000 0.205 0.000 0.964 296 D CB -0.645 40.191 40.800 0.059 0.000 1.046 296 D HN 0.200 nan 8.370 nan 0.000 0.517 297 F N 1.303 121.238 119.950 -0.025 0.000 2.087 297 F HA -0.261 4.266 4.527 0.000 0.000 0.299 297 F C 2.265 178.032 175.800 -0.055 0.000 1.100 297 F CA 0.690 58.674 58.000 -0.026 0.000 1.226 297 F CB -0.138 38.855 39.000 -0.011 0.000 0.983 297 F HN 0.332 nan 8.300 nan 0.000 0.479 298 E N 0.928 121.214 120.200 0.143 0.000 2.026 298 E HA -0.249 4.102 4.350 0.001 0.000 0.206 298 E C 1.965 178.528 176.600 -0.061 0.000 1.028 298 E CA 1.825 58.241 56.400 0.026 0.000 0.845 298 E CB -0.244 29.448 29.700 -0.013 0.000 0.772 298 E HN 0.226 nan 8.360 nan 0.000 0.462 299 K N -0.475 119.806 120.400 -0.198 0.000 2.152 299 K HA -0.130 4.190 4.320 0.001 0.000 0.206 299 K C 2.057 178.451 176.600 -0.344 0.000 1.048 299 K CA 1.015 57.032 56.287 -0.451 0.000 0.933 299 K CB -0.175 31.704 32.500 -1.035 0.000 0.721 299 K HN 0.170 nan 8.250 nan 0.000 0.447 300 A N 1.479 124.200 122.820 -0.165 0.000 1.858 300 A HA -0.148 4.173 4.320 0.001 0.000 0.216 300 A C 2.098 179.719 177.584 0.063 0.000 1.190 300 A CA 1.314 53.381 52.037 0.050 0.000 0.617 300 A CB -0.542 18.455 19.000 -0.005 0.000 0.827 300 A HN 0.173 nan 8.150 nan 0.000 0.443 301 I N -0.601 119.980 120.570 0.018 0.000 2.394 301 I HA -0.180 3.990 4.170 0.001 0.000 0.251 301 I C 2.590 178.731 176.117 0.040 0.000 1.136 301 I CA 1.348 62.662 61.300 0.023 0.000 1.425 301 I CB -0.262 37.761 38.000 0.039 0.000 1.079 301 I HN 0.390 nan 8.210 nan 0.000 0.425 302 E N 1.243 121.468 120.200 0.041 0.000 2.072 302 E HA -0.236 4.114 4.350 0.001 0.000 0.191 302 E C 2.105 178.772 176.600 0.112 0.000 0.985 302 E CA 1.424 57.854 56.400 0.050 0.000 0.801 302 E CB -0.189 29.521 29.700 0.018 0.000 0.750 302 E HN 0.387 nan 8.360 nan 0.000 0.452 303 F N 1.233 121.186 119.950 0.006 0.000 2.084 303 F HA -0.165 4.362 4.527 0.001 0.000 0.296 303 F C 2.166 178.022 175.800 0.094 0.000 1.111 303 F CA 1.047 59.102 58.000 0.091 0.000 1.224 303 F CB -0.435 38.707 39.000 0.236 0.000 0.991 303 F HN -0.004 nan 8.300 nan 0.000 0.471 304 L N -0.583 120.599 121.223 -0.068 0.000 2.027 304 L HA -0.223 4.118 4.340 0.001 0.000 0.206 304 L C 2.546 179.398 176.870 -0.030 0.000 1.074 304 L CA 1.630 56.308 54.840 -0.270 0.000 0.745 304 L CB -1.637 40.187 42.059 -0.390 0.000 0.898 304 L HN 0.339 nan 8.230 nan 0.000 0.433 305 C N -0.704 118.614 119.300 0.030 0.000 2.602 305 C HA -0.027 4.433 4.460 0.001 0.000 0.282 305 C C 2.643 177.662 174.990 0.048 0.000 1.313 305 C CA -0.147 58.925 59.018 0.091 0.000 1.699 305 C CB -0.454 27.332 27.740 0.077 0.000 2.124 305 C HN 0.489 nan 8.230 nan 0.000 0.509 306 E N 0.992 121.203 120.200 0.018 0.000 2.051 306 E HA -0.193 4.158 4.350 0.001 0.000 0.192 306 E C 2.045 178.617 176.600 -0.046 0.000 0.991 306 E CA 1.256 57.655 56.400 -0.001 0.000 0.799 306 E CB -0.167 29.537 29.700 0.007 0.000 0.748 306 E HN 0.668 nan 8.360 nan 0.000 0.449 307 E N -0.460 119.674 120.200 -0.111 0.000 2.122 307 E HA -0.048 4.303 4.350 0.001 0.000 0.190 307 E C 1.386 177.712 176.600 -0.456 0.000 0.977 307 E CA 0.595 56.825 56.400 -0.284 0.000 0.820 307 E CB 0.233 29.719 29.700 -0.356 0.000 0.770 307 E HN 0.300 nan 8.360 nan 0.000 0.462 308 H N 0.203 119.220 119.070 -0.089 0.000 2.592 308 H HA 0.116 4.672 4.556 0.001 0.000 0.279 308 H C -0.439 174.974 175.328 0.143 0.000 1.089 308 H CA 0.076 56.124 56.048 0.001 0.000 1.150 308 H CB 0.505 30.212 29.762 -0.092 0.000 1.575 308 H HN 0.125 nan 8.280 nan 0.000 0.547 309 D N 0.442 120.940 120.400 0.163 0.000 2.772 309 D HA -0.208 4.432 4.640 0.001 0.000 0.233 309 D C -0.314 176.074 176.300 0.146 0.000 1.143 309 D CA 0.629 54.703 54.000 0.123 0.000 0.700 309 D CB -1.581 39.251 40.800 0.054 0.000 1.076 309 D HN 0.194 nan 8.370 nan 0.000 0.430 310 F N 0.828 120.777 119.950 -0.002 0.000 2.380 310 F HA 0.174 4.701 4.527 0.001 0.000 0.325 310 F C 1.447 177.254 175.800 0.013 0.000 1.136 310 F CA -0.434 57.568 58.000 0.003 0.000 1.171 310 F CB 1.031 40.018 39.000 -0.022 0.000 1.230 310 F HN -0.248 nan 8.300 nan 0.000 0.554 311 S N 2.479 118.270 115.700 0.152 0.000 2.465 311 S HA 0.102 4.573 4.470 0.001 0.000 0.280 311 S C 1.438 176.118 174.600 0.133 0.000 1.232 311 S CA -0.498 57.765 58.200 0.104 0.000 1.066 311 S CB 0.099 63.340 63.200 0.069 0.000 0.929 311 S HN 0.608 nan 8.310 nan 0.000 0.494 312 R N 3.423 123.981 120.500 0.097 0.000 2.185 312 R HA -0.183 4.157 4.340 0.001 0.000 0.247 312 R C 1.641 177.990 176.300 0.080 0.000 1.159 312 R CA 2.108 58.258 56.100 0.083 0.000 0.988 312 R CB -0.156 30.181 30.300 0.062 0.000 0.871 312 R HN 0.739 nan 8.270 nan 0.000 0.458 313 E N 0.086 120.333 120.200 0.078 0.000 2.021 313 E HA -0.072 4.278 4.350 0.001 0.000 0.189 313 E C 2.112 178.769 176.600 0.095 0.000 0.980 313 E CA 0.565 57.010 56.400 0.074 0.000 0.803 313 E CB -0.039 29.695 29.700 0.057 0.000 0.766 313 E HN 0.212 nan 8.360 nan 0.000 0.449 314 R N 0.659 121.232 120.500 0.122 0.000 2.096 314 R HA -0.174 4.166 4.340 0.001 0.000 0.240 314 R C 2.429 178.859 176.300 0.216 0.000 1.139 314 R CA 1.521 57.733 56.100 0.186 0.000 0.952 314 R CB -0.659 29.784 30.300 0.238 0.000 0.854 314 R HN 0.058 nan 8.270 nan 0.000 0.436 315 V N 1.194 121.208 119.914 0.166 0.000 2.255 315 V HA -0.286 3.834 4.120 0.001 0.000 0.247 315 V C 2.098 178.199 176.094 0.010 0.000 1.051 315 V CA 2.017 64.346 62.300 0.049 0.000 1.018 315 V CB -0.559 31.277 31.823 0.021 0.000 0.641 315 V HN 0.381 nan 8.190 nan 0.000 0.445 316 E N -0.001 120.224 120.200 0.043 0.000 2.086 316 E HA -0.302 4.048 4.350 0.001 0.000 0.200 316 E C 2.311 178.940 176.600 0.049 0.000 1.012 316 E CA 1.757 58.187 56.400 0.049 0.000 0.812 316 E CB -0.207 29.541 29.700 0.080 0.000 0.743 316 E HN 0.608 nan 8.360 nan 0.000 0.453 317 K N 0.318 120.760 120.400 0.071 0.000 1.991 317 K HA -0.191 4.129 4.320 0.001 0.000 0.212 317 K C 2.259 178.894 176.600 0.058 0.000 1.049 317 K CA 1.291 57.623 56.287 0.075 0.000 0.932 317 K CB -0.278 32.278 32.500 0.093 0.000 0.717 317 K HN 0.072 nan 8.250 nan 0.000 0.441 318 A N 1.863 124.719 122.820 0.060 0.000 1.851 318 A HA -0.181 4.139 4.320 0.001 0.000 0.216 318 A C 2.191 179.730 177.584 -0.075 0.000 1.195 318 A CA 1.596 53.641 52.037 0.014 0.000 0.622 318 A CB -1.002 17.974 19.000 -0.041 0.000 0.831 318 A HN 0.225 nan 8.150 nan 0.000 0.444 319 L N -0.704 120.412 121.223 -0.178 0.000 2.263 319 L HA -0.228 4.113 4.340 0.001 0.000 0.216 319 L C 2.493 179.204 176.870 -0.265 0.000 1.111 319 L CA 1.760 56.367 54.840 -0.388 0.000 0.773 319 L CB -0.622 41.016 42.059 -0.702 0.000 0.906 319 L HN 0.618 nan 8.230 nan 0.000 0.439 320 E N 0.834 121.010 120.200 -0.041 0.000 2.274 320 E HA -0.149 4.202 4.350 0.001 0.000 0.194 320 E C 1.603 178.254 176.600 0.084 0.000 0.996 320 E CA 0.533 56.997 56.400 0.107 0.000 0.840 320 E CB 0.239 30.009 29.700 0.117 0.000 0.772 320 E HN 0.435 nan 8.360 nan 0.000 0.491 321 K N 0.248 120.673 120.400 0.040 0.000 2.505 321 K HA 0.086 4.406 4.320 0.001 0.000 0.192 321 K C 0.235 176.863 176.600 0.047 0.000 1.025 321 K CA 0.049 56.364 56.287 0.047 0.000 1.086 321 K CB 0.266 32.792 32.500 0.044 0.000 0.840 321 K HN 0.179 nan 8.250 nan 0.000 0.514 322 L N 2.132 123.382 121.223 0.046 0.000 2.648 322 L HA 0.152 4.493 4.340 0.001 0.000 0.238 322 L C -0.040 176.894 176.870 0.107 0.000 1.316 322 L CA -0.134 54.743 54.840 0.062 0.000 1.241 322 L CB -0.230 41.840 42.059 0.018 0.000 1.499 322 L HN 0.009 nan 8.230 nan 0.000 0.411 323 K N 0.000 120.451 120.400 0.085 0.000 2.780 323 K HA 0.000 4.320 4.320 0.001 0.000 0.191 323 K CA 0.000 56.334 56.287 0.078 0.000 0.838 323 K CB 0.000 32.538 32.500 0.063 0.000 1.064 323 K HN 0.000 nan 8.250 nan 0.000 0.543