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 2puj_1_A DATA FIRST_RESID 4 DATA SEQUENCE LTESSTSKFV KINEKGFSDF NIHYNEAGNG ETVIMLHGGG PGAGGWSNYY DATA SEQUENCE RNVGPFVDAG YRVILKDSPG FNKSDAVVMD EQRGLVNARA VKGLMDALDI DATA SEQUENCE DRAHLVGNAM GGATALNFAL EYPDRIGKLI LMGPGGLGPS MFAPMPMEGI DATA SEQUENCE KLLFKLYAEP SYETLKQMLQ VFLYDQSLIT EELLQGRWEA IQRQPEHLKN DATA SEQUENCE FLISAQKAPL STWDVTARLG EIKAKTFITW GRDDRFVPLD HGLKLLWNID DATA SEQUENCE DARLHVFSKC GAWAQWEHAD EFNRLVIDFL RHA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 177.051 176.870 0.302 0.000 1.165 4 L CA 0.000 54.985 54.840 0.242 0.000 0.813 4 L CB 0.000 42.264 42.059 0.341 0.000 0.961 5 T N -3.834 110.764 114.554 0.074 0.000 2.916 5 T HA 0.349 4.721 4.350 0.036 0.000 0.292 5 T C 0.455 174.626 174.700 -0.881 0.000 1.064 5 T CA -0.632 61.346 62.100 -0.203 0.000 1.011 5 T CB 2.648 71.431 68.868 -0.141 0.000 1.152 5 T HN 0.672 nan 8.240 nan 0.000 0.510 6 E N 0.756 120.070 120.200 -1.476 0.000 2.058 6 E HA -0.164 4.207 4.350 0.036 0.000 0.194 6 E C 1.982 178.201 176.600 -0.634 0.000 0.997 6 E CA 1.838 57.320 56.400 -1.530 0.000 0.801 6 E CB -0.376 28.542 29.700 -1.303 0.000 0.746 6 E HN 0.670 nan 8.360 nan 0.000 0.450 7 S N 0.053 115.506 115.700 -0.413 0.000 2.368 7 S HA -0.134 4.357 4.470 0.036 0.000 0.224 7 S C 2.118 176.617 174.600 -0.169 0.000 1.029 7 S CA 1.879 59.946 58.200 -0.221 0.000 0.988 7 S CB -0.321 62.788 63.200 -0.152 0.000 0.838 7 S HN 0.440 nan 8.310 nan 0.000 0.462 8 S N 0.347 115.947 115.700 -0.168 0.000 2.447 8 S HA -0.069 4.423 4.470 0.036 0.000 0.233 8 S C 1.737 176.283 174.600 -0.090 0.000 1.006 8 S CA 1.486 59.628 58.200 -0.096 0.000 0.957 8 S CB -0.853 62.314 63.200 -0.055 0.000 0.773 8 S HN 0.733 nan 8.310 nan 0.000 0.507 9 T N -1.487 112.983 114.554 -0.140 0.000 3.040 9 T HA 0.279 4.651 4.350 0.036 0.000 0.250 9 T C 0.683 175.276 174.700 -0.179 0.000 1.058 9 T CA 0.153 62.197 62.100 -0.094 0.000 0.988 9 T CB -0.142 68.732 68.868 0.010 0.000 0.993 9 T HN 0.277 nan 8.240 nan 0.000 0.519 10 S N 1.671 117.251 115.700 -0.200 0.000 2.516 10 S HA 0.340 4.831 4.470 0.036 0.000 0.282 10 S C -0.402 173.983 174.600 -0.357 0.000 1.286 10 S CA -0.314 57.743 58.200 -0.237 0.000 1.066 10 S CB -0.078 63.093 63.200 -0.049 0.000 0.884 10 S HN 0.504 nan 8.310 nan 0.000 0.491 11 K N 2.812 122.760 120.400 -0.755 0.000 2.509 11 K HA 0.547 4.889 4.320 0.036 0.000 0.266 11 K C -1.579 174.454 176.600 -0.945 0.000 0.987 11 K CA -0.645 55.187 56.287 -0.758 0.000 0.868 11 K CB 1.458 33.394 32.500 -0.940 0.000 1.421 11 K HN 0.510 nan 8.250 nan 0.000 0.444 12 F N 0.250 120.103 119.950 -0.162 0.000 2.576 12 F HA 0.592 5.141 4.527 0.036 0.000 0.313 12 F C -0.596 175.308 175.800 0.173 0.000 1.078 12 F CA -0.994 57.043 58.000 0.060 0.000 0.921 12 F CB 2.192 41.237 39.000 0.074 0.000 1.232 12 F HN 0.080 nan 8.300 nan 0.000 0.459 13 V N 3.486 123.656 119.914 0.426 0.000 2.851 13 V HA 0.463 4.605 4.120 0.036 0.000 0.307 13 V C -1.311 174.910 176.094 0.212 0.000 1.129 13 V CA -0.834 61.642 62.300 0.292 0.000 0.932 13 V CB 2.146 34.131 31.823 0.269 0.000 1.024 13 V HN 0.587 nan 8.190 nan 0.000 0.426 14 K N 6.298 126.789 120.400 0.152 0.000 2.234 14 K HA 0.539 4.881 4.320 0.036 0.000 0.282 14 K C -0.380 176.288 176.600 0.114 0.000 1.039 14 K CA -0.144 56.221 56.287 0.130 0.000 0.928 14 K CB 1.583 34.144 32.500 0.102 0.000 1.039 14 K HN 0.790 nan 8.250 nan 0.000 0.470 15 I N -0.479 120.171 120.570 0.133 0.000 2.693 15 I HA 0.451 4.643 4.170 0.036 0.000 0.303 15 I C -0.501 175.699 176.117 0.138 0.000 1.025 15 I CA -0.767 60.584 61.300 0.085 0.000 1.086 15 I CB 1.874 39.862 38.000 -0.020 0.000 1.268 15 I HN 0.261 nan 8.210 nan 0.000 0.440 16 N N 3.479 122.245 118.700 0.110 0.000 2.675 16 N HA 0.298 5.060 4.740 0.036 0.000 0.254 16 N C -1.547 174.035 175.510 0.119 0.000 1.224 16 N CA -0.239 52.893 53.050 0.137 0.000 0.777 16 N CB 1.679 40.225 38.487 0.099 0.000 1.256 16 N HN 0.705 nan 8.380 nan 0.000 0.531 17 E N 2.063 122.375 120.200 0.186 0.000 2.274 17 E HA 0.353 4.725 4.350 0.036 0.000 0.269 17 E C -0.016 176.694 176.600 0.182 0.000 0.891 17 E CA -0.397 56.099 56.400 0.160 0.000 0.784 17 E CB 1.237 31.022 29.700 0.142 0.000 1.225 17 E HN 0.293 nan 8.360 nan 0.000 0.412 18 K N 1.843 122.298 120.400 0.092 0.000 1.804 18 K HA -0.332 4.010 4.320 0.036 0.000 0.138 18 K C 1.283 177.870 176.600 -0.021 0.000 0.925 18 K CA 1.942 58.248 56.287 0.031 0.000 0.308 18 K CB -1.514 30.998 32.500 0.019 0.000 0.710 18 K HN 0.653 nan 8.250 nan 0.000 0.806 19 G N 0.799 109.509 108.800 -0.149 0.000 2.484 19 G HA2 -0.011 3.971 3.960 0.036 0.000 0.218 19 G HA3 -0.011 3.971 3.960 0.036 0.000 0.218 19 G C 0.284 175.035 174.900 -0.249 0.000 1.130 19 G CA 0.382 45.330 45.100 -0.254 0.000 0.784 19 G HN 0.184 nan 8.290 nan 0.000 0.543 20 F N 1.131 121.055 119.950 -0.043 0.000 2.467 20 F HA 0.513 5.061 4.527 0.035 0.000 0.362 20 F C 0.672 176.513 175.800 0.068 0.000 1.090 20 F CA -0.450 57.536 58.000 -0.023 0.000 1.202 20 F CB 1.624 40.572 39.000 -0.085 0.000 1.113 20 F HN -0.126 nan 8.300 nan 0.000 0.541 21 S N 2.450 118.340 115.700 0.316 0.000 2.659 21 S HA 0.302 4.794 4.470 0.036 0.000 0.312 21 S C -0.517 174.235 174.600 0.253 0.000 1.114 21 S CA -0.682 57.654 58.200 0.227 0.000 1.063 21 S CB 0.333 63.620 63.200 0.144 0.000 0.996 21 S HN 0.715 nan 8.310 nan 0.000 0.478 22 D N 2.602 123.126 120.400 0.206 0.000 2.686 22 D HA -0.231 4.431 4.640 0.036 0.000 0.235 22 D C -0.854 175.569 176.300 0.205 0.000 1.160 22 D CA 0.904 55.004 54.000 0.165 0.000 0.645 22 D CB -1.301 39.563 40.800 0.106 0.000 1.039 22 D HN 0.445 nan 8.370 nan 0.000 0.423 23 F N 1.036 121.058 119.950 0.120 0.000 2.411 23 F HA 0.399 4.948 4.527 0.036 0.000 0.350 23 F C 0.525 176.377 175.800 0.086 0.000 1.114 23 F CA -1.046 57.032 58.000 0.131 0.000 1.135 23 F CB 0.677 39.798 39.000 0.201 0.000 1.120 23 F HN -0.095 nan 8.300 nan 0.000 0.495 24 N N 6.017 124.563 118.700 -0.256 0.000 2.442 24 N HA 0.225 4.987 4.740 0.036 0.000 0.265 24 N C -1.215 174.360 175.510 0.107 0.000 1.138 24 N CA -0.098 52.935 53.050 -0.029 0.000 0.956 24 N CB 0.311 38.759 38.487 -0.065 0.000 1.067 24 N HN 0.352 nan 8.380 nan 0.000 0.474 25 I N 3.277 124.005 120.570 0.264 0.000 2.378 25 I HA 0.139 4.331 4.170 0.036 0.000 0.291 25 I C 0.299 176.639 176.117 0.372 0.000 0.992 25 I CA -0.610 60.871 61.300 0.303 0.000 1.154 25 I CB 1.037 39.158 38.000 0.201 0.000 1.315 25 I HN 0.558 nan 8.210 nan 0.000 0.448 26 H N 7.876 127.072 119.070 0.210 0.000 2.487 26 H HA 0.465 5.042 4.556 0.036 0.000 0.333 26 H C -1.557 173.813 175.328 0.071 0.000 1.114 26 H CA -0.128 55.858 56.048 -0.102 0.000 1.310 26 H CB 1.483 31.124 29.762 -0.202 0.000 1.462 26 H HN 0.559 nan 8.280 nan 0.000 0.516 27 Y N 1.358 121.082 120.300 -0.960 0.000 2.638 27 Y HA 0.381 4.952 4.550 0.036 0.000 0.335 27 Y C -1.778 173.740 175.900 -0.636 0.000 1.155 27 Y CA -1.448 56.300 58.100 -0.587 0.000 1.046 27 Y CB 0.753 39.063 38.460 -0.249 0.000 1.303 27 Y HN 0.472 nan 8.280 nan 0.000 0.460 28 N N 0.906 119.502 118.700 -0.173 0.000 2.372 28 N HA 0.406 5.168 4.740 0.036 0.000 0.285 28 N C -1.751 173.825 175.510 0.110 0.000 1.008 28 N CA -0.911 52.099 53.050 -0.066 0.000 0.880 28 N CB 2.152 40.770 38.487 0.219 0.000 1.239 28 N HN 0.696 nan 8.380 nan 0.000 0.484 29 E N 1.402 121.641 120.200 0.066 0.000 2.222 29 E HA 0.813 5.184 4.350 0.036 0.000 0.267 29 E C -1.540 175.132 176.600 0.121 0.000 0.884 29 E CA -0.932 55.554 56.400 0.144 0.000 0.764 29 E CB 1.424 31.247 29.700 0.205 0.000 1.169 29 E HN 0.630 nan 8.360 nan 0.000 0.413 30 A N 2.519 125.420 122.820 0.136 0.000 2.587 30 A HA 0.861 5.203 4.320 0.036 0.000 0.293 30 A C -0.162 177.494 177.584 0.119 0.000 1.087 30 A CA -0.044 52.069 52.037 0.127 0.000 0.692 30 A CB 1.436 20.532 19.000 0.160 0.000 1.291 30 A HN 1.015 nan 8.150 nan 0.000 0.407 31 G N 0.664 109.524 108.800 0.100 0.000 2.795 31 G HA2 0.177 4.158 3.960 0.036 0.000 0.664 31 G HA3 0.177 4.158 3.960 0.036 0.000 0.664 31 G C -0.286 174.658 174.900 0.074 0.000 1.381 31 G CA 0.468 45.622 45.100 0.090 0.000 0.853 31 G HN 2.291 nan 8.290 nan 0.000 0.545 32 N N -0.738 117.994 118.700 0.054 0.000 2.081 32 N HA 0.338 5.099 4.740 0.036 0.000 0.230 32 N C 1.035 176.561 175.510 0.028 0.000 1.351 32 N CA 1.266 54.340 53.050 0.040 0.000 0.840 32 N CB 0.024 38.528 38.487 0.028 0.000 1.189 32 N HN 1.203 nan 8.380 nan 0.000 0.503 33 G N 0.338 109.152 108.800 0.023 0.000 2.546 33 G HA2 0.234 4.216 3.960 0.036 0.000 0.239 33 G HA3 0.234 4.216 3.960 0.036 0.000 0.239 33 G C -0.424 174.513 174.900 0.063 0.000 1.476 33 G CA -0.557 44.543 45.100 -0.001 0.000 1.064 33 G HN 0.224 nan 8.290 nan 0.000 0.561 34 E N 0.110 120.370 120.200 0.100 0.000 2.502 34 E HA 0.136 4.508 4.350 0.036 0.000 0.261 34 E C -0.135 176.614 176.600 0.247 0.000 0.974 34 E CA 0.415 56.924 56.400 0.182 0.000 0.936 34 E CB 0.355 30.254 29.700 0.332 0.000 0.926 34 E HN 0.172 nan 8.360 nan 0.000 0.459 35 T N 2.498 117.108 114.554 0.094 0.000 2.851 35 T HA 0.222 4.593 4.350 0.036 0.000 0.298 35 T C -0.272 174.459 174.700 0.053 0.000 0.977 35 T CA -0.466 61.668 62.100 0.058 0.000 1.126 35 T CB 0.606 69.457 68.868 -0.027 0.000 0.916 35 T HN 0.099 nan 8.240 nan 0.000 0.529 36 V N 5.499 125.452 119.914 0.065 0.000 2.407 36 V HA 0.423 4.564 4.120 0.036 0.000 0.291 36 V C -0.047 175.986 176.094 -0.102 0.000 1.018 36 V CA -0.783 61.519 62.300 0.003 0.000 0.842 36 V CB 1.281 33.097 31.823 -0.011 0.000 0.996 36 V HN 0.787 nan 8.190 nan 0.000 0.426 37 I N 5.947 126.427 120.570 -0.151 0.000 2.321 37 I HA 0.447 4.639 4.170 0.036 0.000 0.291 37 I C -0.015 175.946 176.117 -0.260 0.000 0.998 37 I CA -0.129 61.047 61.300 -0.206 0.000 1.227 37 I CB 1.312 39.170 38.000 -0.237 0.000 1.368 37 I HN 0.428 nan 8.210 nan 0.000 0.466 38 M N 7.526 126.915 119.600 -0.351 0.000 2.268 38 M HA 0.549 5.051 4.480 0.036 0.000 0.344 38 M C -1.016 175.108 176.300 -0.294 0.000 1.106 38 M CA -0.518 54.438 55.300 -0.572 0.000 1.010 38 M CB 1.828 33.630 32.600 -1.329 0.000 1.649 38 M HN 0.374 nan 8.290 nan 0.000 0.443 39 L N 2.948 124.128 121.223 -0.073 0.000 2.362 39 L HA 0.521 4.883 4.340 0.036 0.000 0.275 39 L C -0.312 176.657 176.870 0.164 0.000 0.998 39 L CA -1.000 53.842 54.840 0.004 0.000 0.820 39 L CB 1.493 43.496 42.059 -0.093 0.000 1.270 39 L HN 0.724 nan 8.230 nan 0.000 0.415 40 H N 0.581 119.719 119.070 0.114 0.000 2.523 40 H HA 0.756 5.333 4.556 0.036 0.000 0.345 40 H C 0.329 175.564 175.328 -0.155 0.000 1.261 40 H CA -0.537 55.498 56.048 -0.022 0.000 1.343 40 H CB 0.691 30.399 29.762 -0.089 0.000 1.650 40 H HN 0.570 nan 8.280 nan 0.000 0.591 41 G N -1.452 107.339 108.800 -0.016 0.000 2.621 41 G HA2 0.363 4.345 3.960 0.036 0.000 0.271 41 G HA3 0.363 4.345 3.960 0.036 0.000 0.271 41 G C 0.693 175.524 174.900 -0.116 0.000 1.236 41 G CA -0.631 44.430 45.100 -0.065 0.000 0.958 41 G HN 0.939 nan 8.290 nan 0.000 0.512 42 G N -1.143 107.643 108.800 -0.024 0.000 3.337 42 G HA2 0.460 4.441 3.960 0.036 0.000 0.246 42 G HA3 0.460 4.441 3.960 0.036 0.000 0.246 42 G C 0.727 175.747 174.900 0.199 0.000 1.131 42 G CA 0.463 45.635 45.100 0.120 0.000 0.773 42 G HN 0.854 nan 8.290 nan 0.000 0.544 43 G N 0.476 109.250 108.800 -0.043 0.000 2.569 43 G HA2 0.463 4.445 3.960 0.036 0.000 0.249 43 G HA3 0.463 4.445 3.960 0.036 0.000 0.249 43 G C -2.634 172.103 174.900 -0.272 0.000 1.216 43 G CA -1.017 43.942 45.100 -0.236 0.000 0.845 43 G HN -0.012 nan 8.290 nan 0.000 0.568 44 P HA 0.176 nan 4.420 nan 0.000 0.263 44 P C 0.931 178.018 177.300 -0.355 0.000 1.195 44 P CA 1.535 64.183 63.100 -0.753 0.000 0.762 44 P CB 0.923 32.066 31.700 -0.927 0.000 0.799 45 G N 2.115 110.797 108.800 -0.196 0.000 2.176 45 G HA2 -0.184 3.797 3.960 0.036 0.000 0.253 45 G HA3 -0.184 3.797 3.960 0.036 0.000 0.253 45 G C 0.464 175.290 174.900 -0.123 0.000 0.979 45 G CA -0.054 44.966 45.100 -0.134 0.000 0.641 45 G HN 0.835 nan 8.290 nan 0.000 0.530 46 A N -0.142 122.621 122.820 -0.095 0.000 2.483 46 A HA 0.770 5.111 4.320 0.036 0.000 0.238 46 A C 0.999 178.357 177.584 -0.377 0.000 1.070 46 A CA 1.357 53.243 52.037 -0.252 0.000 0.770 46 A CB 0.733 19.571 19.000 -0.272 0.000 1.008 46 A HN 2.113 nan 8.150 nan 0.000 0.497 47 G N -0.813 107.676 108.800 -0.519 0.000 2.559 47 G HA2 0.512 4.494 3.960 0.036 0.000 0.291 47 G HA3 0.512 4.494 3.960 0.036 0.000 0.291 47 G C 0.558 175.365 174.900 -0.156 0.000 1.424 47 G CA 0.248 45.059 45.100 -0.482 0.000 0.786 47 G HN 1.213 nan 8.290 nan 0.000 0.485 48 G N -0.515 108.378 108.800 0.155 0.000 2.433 48 G HA2 -0.154 3.828 3.960 0.036 0.000 0.216 48 G HA3 -0.154 3.828 3.960 0.036 0.000 0.216 48 G C 1.445 176.574 174.900 0.382 0.000 1.186 48 G CA 1.453 46.775 45.100 0.369 0.000 0.779 48 G HN 0.549 nan 8.290 nan 0.000 0.543 49 W N 2.443 123.863 121.300 0.201 0.000 2.333 49 W HA -0.221 4.462 4.660 0.038 0.000 0.316 49 W C 2.780 179.469 176.519 0.283 0.000 1.215 49 W CA 2.736 60.212 57.345 0.219 0.000 1.278 49 W CB -0.543 29.007 29.460 0.151 0.000 1.154 49 W HN 0.390 nan 8.180 nan 0.000 0.486 50 S N 0.156 116.032 115.700 0.295 0.000 2.399 50 S HA -0.259 4.233 4.470 0.036 0.000 0.231 50 S C 1.497 176.298 174.600 0.336 0.000 1.022 50 S CA 1.553 59.907 58.200 0.256 0.000 0.983 50 S CB -0.877 62.398 63.200 0.125 0.000 0.803 50 S HN 0.320 nan 8.310 nan 0.000 0.480 51 N N 0.270 119.052 118.700 0.137 0.000 2.354 51 N HA 0.029 4.790 4.740 0.036 0.000 0.179 51 N C 0.280 175.751 175.510 -0.064 0.000 1.021 51 N CA 0.865 53.927 53.050 0.021 0.000 0.887 51 N CB -0.138 38.171 38.487 -0.297 0.000 0.974 51 N HN 0.561 nan 8.380 nan 0.000 0.437 52 Y N -1.088 119.279 120.300 0.113 0.000 2.707 52 Y HA 0.173 4.745 4.550 0.035 0.000 0.249 52 Y C 0.298 176.049 175.900 -0.248 0.000 1.166 52 Y CA -0.865 57.192 58.100 -0.072 0.000 1.184 52 Y CB -0.603 37.804 38.460 -0.089 0.000 1.240 52 Y HN 0.129 nan 8.280 nan 0.000 0.547 53 Y N -0.997 119.150 120.300 -0.255 0.000 2.497 53 Y HA 0.022 4.594 4.550 0.037 0.000 0.292 53 Y C 1.561 177.313 175.900 -0.246 0.000 1.137 53 Y CA 0.721 58.486 58.100 -0.558 0.000 1.285 53 Y CB -0.388 37.631 38.460 -0.736 0.000 0.991 53 Y HN -0.127 nan 8.280 nan 0.000 0.556 54 R N 0.435 120.539 120.500 -0.660 0.000 2.310 54 R HA 0.101 4.462 4.340 0.036 0.000 0.202 54 R C 0.353 176.552 176.300 -0.169 0.000 0.933 54 R CA 0.896 56.715 56.100 -0.469 0.000 1.054 54 R CB -0.197 29.691 30.300 -0.686 0.000 0.985 54 R HN 0.577 nan 8.270 nan 0.000 0.489 55 N N -0.973 117.685 118.700 -0.070 0.000 2.445 55 N HA -0.044 4.717 4.740 0.036 0.000 0.204 55 N C 1.405 176.996 175.510 0.135 0.000 1.098 55 N CA -0.021 53.101 53.050 0.120 0.000 0.859 55 N CB 0.291 38.857 38.487 0.130 0.000 1.249 55 N HN -0.139 nan 8.380 nan 0.000 0.462 56 V N 1.228 121.146 119.914 0.007 0.000 2.287 56 V HA -0.156 3.986 4.120 0.036 0.000 0.248 56 V C 1.999 178.185 176.094 0.153 0.000 1.053 56 V CA 2.512 64.835 62.300 0.038 0.000 1.027 56 V CB -0.986 30.826 31.823 -0.018 0.000 0.646 56 V HN 0.394 nan 8.190 nan 0.000 0.447 57 G N -0.245 108.632 108.800 0.129 0.000 2.453 57 G HA2 -0.172 3.809 3.960 0.036 0.000 0.215 57 G HA3 -0.172 3.809 3.960 0.036 0.000 0.215 57 G C -0.133 174.865 174.900 0.164 0.000 1.201 57 G CA 1.096 46.281 45.100 0.142 0.000 0.784 57 G HN 0.545 nan 8.290 nan 0.000 0.545 58 P HA -0.070 nan 4.420 nan 0.000 0.216 58 P C 1.367 178.775 177.300 0.179 0.000 1.150 58 P CA 0.782 63.970 63.100 0.145 0.000 0.837 58 P CB -0.101 31.676 31.700 0.128 0.000 0.786 59 F N -1.055 118.956 119.950 0.103 0.000 2.163 59 F HA -0.134 4.414 4.527 0.035 0.000 0.297 59 F C 2.349 178.272 175.800 0.204 0.000 1.094 59 F CA 1.071 59.174 58.000 0.171 0.000 1.290 59 F CB -1.327 37.746 39.000 0.121 0.000 1.017 59 F HN -0.288 nan 8.300 nan 0.000 0.483 60 V N 0.049 120.160 119.914 0.327 0.000 2.295 60 V HA -0.300 3.841 4.120 0.036 0.000 0.246 60 V C 1.958 178.122 176.094 0.117 0.000 1.049 60 V CA 2.097 64.519 62.300 0.203 0.000 1.024 60 V CB -0.581 31.342 31.823 0.167 0.000 0.648 60 V HN 0.227 nan 8.190 nan 0.000 0.447 61 D N 0.588 121.050 120.400 0.102 0.000 2.149 61 D HA -0.148 4.514 4.640 0.036 0.000 0.198 61 D C 2.068 178.370 176.300 0.002 0.000 0.990 61 D CA 1.674 55.701 54.000 0.046 0.000 0.839 61 D CB -0.290 40.535 40.800 0.042 0.000 0.948 61 D HN 0.485 nan 8.370 nan 0.000 0.460 62 A N -0.598 122.226 122.820 0.007 0.000 2.206 62 A HA 0.352 4.694 4.320 0.036 0.000 0.211 62 A C 1.772 179.220 177.584 -0.227 0.000 1.158 62 A CA 1.355 53.351 52.037 -0.068 0.000 0.761 62 A CB -0.075 18.918 19.000 -0.012 0.000 0.801 62 A HN 0.299 nan 8.150 nan 0.000 0.473 63 G N -2.962 105.729 108.800 -0.183 0.000 2.154 63 G HA2 -0.199 3.783 3.960 0.036 0.000 0.186 63 G HA3 -0.199 3.783 3.960 0.036 0.000 0.186 63 G C -0.132 174.542 174.900 -0.377 0.000 1.000 63 G CA -0.017 44.912 45.100 -0.284 0.000 0.664 63 G HN 0.357 nan 8.290 nan 0.000 0.513 64 Y N 0.202 120.546 120.300 0.073 0.000 2.354 64 Y HA 0.647 5.220 4.550 0.037 0.000 0.322 64 Y C 1.056 177.016 175.900 0.099 0.000 1.253 64 Y CA -0.868 57.297 58.100 0.108 0.000 1.272 64 Y CB 0.744 39.320 38.460 0.193 0.000 1.255 64 Y HN 0.149 nan 8.280 nan 0.000 0.500 65 R N 1.872 122.519 120.500 0.245 0.000 2.202 65 R HA 0.506 4.868 4.340 0.036 0.000 0.334 65 R C -1.817 174.575 176.300 0.153 0.000 1.036 65 R CA -0.294 55.901 56.100 0.159 0.000 0.878 65 R CB 0.247 30.608 30.300 0.102 0.000 1.067 65 R HN 0.567 nan 8.270 nan 0.000 0.457 66 V N 7.270 127.263 119.914 0.132 0.000 2.394 66 V HA 0.371 4.513 4.120 0.036 0.000 0.282 66 V C 0.231 176.355 176.094 0.050 0.000 1.031 66 V CA -0.570 61.769 62.300 0.065 0.000 0.881 66 V CB 1.575 33.433 31.823 0.058 0.000 0.982 66 V HN 0.713 nan 8.190 nan 0.000 0.451 67 I N 6.019 126.583 120.570 -0.010 0.000 2.382 67 I HA 0.380 4.572 4.170 0.036 0.000 0.285 67 I C -0.559 175.541 176.117 -0.029 0.000 1.007 67 I CA -0.364 60.949 61.300 0.021 0.000 1.142 67 I CB 1.535 39.498 38.000 -0.063 0.000 1.289 67 I HN 0.382 nan 8.210 nan 0.000 0.453 68 L N 7.194 128.451 121.223 0.057 0.000 2.259 68 L HA 0.408 4.769 4.340 0.036 0.000 0.288 68 L C 0.192 177.143 176.870 0.136 0.000 1.051 68 L CA -0.365 54.516 54.840 0.069 0.000 0.824 68 L CB 0.430 42.599 42.059 0.183 0.000 1.206 68 L HN 0.521 nan 8.230 nan 0.000 0.429 69 K N 2.491 122.950 120.400 0.098 0.000 2.172 69 K HA 0.217 4.559 4.320 0.036 0.000 0.276 69 K C -0.834 175.913 176.600 0.246 0.000 1.013 69 K CA -0.747 55.608 56.287 0.115 0.000 0.913 69 K CB 1.103 33.597 32.500 -0.010 0.000 1.055 69 K HN 0.394 nan 8.250 nan 0.000 0.461 70 D N 2.267 122.836 120.400 0.282 0.000 2.295 70 D HA 0.103 4.764 4.640 0.036 0.000 0.248 70 D C -0.371 176.148 176.300 0.365 0.000 1.154 70 D CA 0.105 54.362 54.000 0.429 0.000 0.857 70 D CB 1.480 42.521 40.800 0.403 0.000 1.117 70 D HN 0.347 nan 8.370 nan 0.000 0.468 71 S N 2.652 118.580 115.700 0.381 0.000 2.584 71 S HA 0.220 4.711 4.470 0.036 0.000 0.270 71 S C -2.204 172.622 174.600 0.377 0.000 1.346 71 S CA -0.970 57.335 58.200 0.175 0.000 1.018 71 S CB 0.517 63.646 63.200 -0.119 0.000 0.899 71 S HN 0.286 nan 8.310 nan 0.000 0.542 72 P HA 0.113 nan 4.420 nan 0.000 0.264 72 P C 0.712 178.270 177.300 0.430 0.000 1.183 72 P CA 1.054 64.422 63.100 0.447 0.000 0.763 72 P CB 0.094 31.962 31.700 0.279 0.000 0.807 73 G N 0.909 109.879 108.800 0.284 0.000 2.143 73 G HA2 -0.246 3.735 3.960 0.036 0.000 0.248 73 G HA3 -0.246 3.735 3.960 0.036 0.000 0.248 73 G C -0.279 174.097 174.900 -0.874 0.000 0.991 73 G CA -0.435 44.574 45.100 -0.152 0.000 0.689 73 G HN 0.410 nan 8.290 nan 0.000 0.522 74 F N -0.947 118.737 119.950 -0.444 0.000 2.576 74 F HA 0.605 5.154 4.527 0.037 0.000 0.313 74 F C 0.903 176.649 175.800 -0.089 0.000 1.078 74 F CA -0.110 57.715 58.000 -0.291 0.000 0.921 74 F CB 1.704 40.761 39.000 0.095 0.000 1.232 74 F HN 0.155 nan 8.300 nan 0.000 0.459 75 N N 1.195 120.017 118.700 0.203 0.000 1.194 75 N HA -0.328 4.433 4.740 0.036 0.000 0.131 75 N C 0.526 176.202 175.510 0.277 0.000 0.688 75 N CA 2.288 55.466 53.050 0.213 0.000 0.927 75 N CB -0.361 38.214 38.487 0.146 0.000 1.224 75 N HN 0.725 nan 8.380 nan 0.000 0.529 76 K N -0.219 120.297 120.400 0.192 0.000 2.417 76 K HA 0.273 4.614 4.320 0.036 0.000 0.196 76 K C -0.041 176.754 176.600 0.326 0.000 1.023 76 K CA -0.037 56.350 56.287 0.166 0.000 1.122 76 K CB 0.251 32.656 32.500 -0.159 0.000 0.850 76 K HN 0.207 nan 8.250 nan 0.000 0.521 77 S N 1.272 117.182 115.700 0.351 0.000 2.632 77 S HA 0.075 4.567 4.470 0.036 0.000 0.267 77 S C -0.008 174.740 174.600 0.248 0.000 1.276 77 S CA -0.610 57.784 58.200 0.323 0.000 0.998 77 S CB 0.757 64.177 63.200 0.368 0.000 0.953 77 S HN 0.117 nan 8.310 nan 0.000 0.547 78 D N 1.409 121.799 120.400 -0.017 0.000 2.400 78 D HA 0.339 5.001 4.640 0.036 0.000 0.238 78 D C 0.222 176.647 176.300 0.208 0.000 1.157 78 D CA 0.184 54.062 54.000 -0.203 0.000 0.889 78 D CB 0.492 40.657 40.800 -1.058 0.000 1.199 78 D HN 0.580 nan 8.370 nan 0.000 0.436 79 A N 1.236 124.205 122.820 0.248 0.000 2.407 79 A HA 0.470 4.811 4.320 0.036 0.000 0.248 79 A C -0.241 177.578 177.584 0.392 0.000 1.082 79 A CA -0.221 52.041 52.037 0.374 0.000 0.785 79 A CB 0.758 19.873 19.000 0.193 0.000 1.020 79 A HN 0.350 nan 8.150 nan 0.000 0.489 80 V N 2.433 122.567 119.914 0.367 0.000 3.077 80 V HA 0.481 4.622 4.120 0.036 0.000 0.299 80 V C -1.259 174.946 176.094 0.186 0.000 1.276 80 V CA -0.484 62.011 62.300 0.326 0.000 0.993 80 V CB 2.314 34.389 31.823 0.419 0.000 1.076 80 V HN 0.826 nan 8.190 nan 0.000 0.434 81 V N 7.008 126.993 119.914 0.119 0.000 2.370 81 V HA 0.540 4.681 4.120 0.036 0.000 0.283 81 V C 0.144 176.250 176.094 0.019 0.000 1.023 81 V CA -0.326 62.009 62.300 0.057 0.000 0.857 81 V CB 1.559 33.408 31.823 0.043 0.000 0.985 81 V HN 0.855 nan 8.190 nan 0.000 0.443 82 M N 3.959 123.557 119.600 -0.004 0.000 2.300 82 M HA 0.368 4.870 4.480 0.036 0.000 0.348 82 M C 0.257 176.534 176.300 -0.039 0.000 1.151 82 M CA -0.525 54.753 55.300 -0.036 0.000 1.046 82 M CB 1.516 34.096 32.600 -0.034 0.000 1.647 82 M HN 0.816 nan 8.290 nan 0.000 0.451 83 D N -0.341 120.029 120.400 -0.050 0.000 2.379 83 D HA 0.101 4.762 4.640 0.036 0.000 0.208 83 D C -0.190 176.089 176.300 -0.034 0.000 1.065 83 D CA 0.177 54.156 54.000 -0.035 0.000 0.848 83 D CB 0.429 41.209 40.800 -0.034 0.000 0.949 83 D HN 0.488 nan 8.370 nan 0.000 0.509 84 E N 0.298 120.465 120.200 -0.055 0.000 2.249 84 E HA 0.272 4.643 4.350 0.036 0.000 0.263 84 E C -0.489 176.064 176.600 -0.079 0.000 0.950 84 E CA -1.135 55.229 56.400 -0.060 0.000 0.827 84 E CB 1.084 30.733 29.700 -0.085 0.000 1.220 84 E HN 0.166 nan 8.360 nan 0.000 0.411 85 Q N 0.906 120.645 119.800 -0.102 0.000 2.304 85 Q HA -0.018 4.344 4.340 0.036 0.000 0.301 85 Q C 0.395 176.098 176.000 -0.496 0.000 1.063 85 Q CA 0.557 56.196 55.803 -0.275 0.000 0.947 85 Q CB 0.621 29.199 28.738 -0.266 0.000 1.201 85 Q HN 0.413 nan 8.270 nan 0.000 0.389 86 R N 2.664 122.694 120.500 -0.784 0.000 2.148 86 R HA -0.088 4.274 4.340 0.036 0.000 0.227 86 R C 2.117 178.065 176.300 -0.587 0.000 1.103 86 R CA 1.071 56.847 56.100 -0.539 0.000 0.983 86 R CB -0.488 29.625 30.300 -0.311 0.000 0.874 86 R HN 0.942 nan 8.270 nan 0.000 0.451 87 G N 1.827 110.065 108.800 -0.937 0.000 2.446 87 G HA2 -0.276 3.706 3.960 0.036 0.000 0.217 87 G HA3 -0.276 3.706 3.960 0.036 0.000 0.217 87 G C 1.352 176.115 174.900 -0.228 0.000 1.168 87 G CA 0.549 45.354 45.100 -0.491 0.000 0.771 87 G HN 0.196 nan 8.290 nan 0.000 0.551 88 L N 0.666 121.751 121.223 -0.230 0.000 2.044 88 L HA 0.067 4.428 4.340 0.036 0.000 0.205 88 L C 2.909 179.757 176.870 -0.037 0.000 1.075 88 L CA 1.375 56.149 54.840 -0.110 0.000 0.747 88 L CB -0.502 41.484 42.059 -0.121 0.000 0.903 88 L HN 0.074 nan 8.230 nan 0.000 0.435 89 V N 0.486 120.360 119.914 -0.068 0.000 2.295 89 V HA -0.275 3.867 4.120 0.036 0.000 0.246 89 V C 2.407 178.587 176.094 0.144 0.000 1.049 89 V CA 1.888 64.201 62.300 0.021 0.000 1.024 89 V CB -1.025 30.777 31.823 -0.036 0.000 0.648 89 V HN 0.501 nan 8.190 nan 0.000 0.447 90 N N 0.762 119.490 118.700 0.047 0.000 2.104 90 N HA -0.156 4.606 4.740 0.036 0.000 0.190 90 N C 1.853 177.414 175.510 0.086 0.000 1.024 90 N CA 1.773 54.849 53.050 0.044 0.000 0.853 90 N CB -0.610 37.852 38.487 -0.041 0.000 1.008 90 N HN 0.511 nan 8.380 nan 0.000 0.424 91 A N 1.161 124.061 122.820 0.132 0.000 1.933 91 A HA -0.085 4.257 4.320 0.036 0.000 0.218 91 A C 2.242 180.061 177.584 0.392 0.000 1.175 91 A CA 1.118 53.339 52.037 0.306 0.000 0.628 91 A CB -0.391 18.782 19.000 0.288 0.000 0.814 91 A HN 0.222 nan 8.150 nan 0.000 0.444 92 R N -0.486 120.200 120.500 0.310 0.000 2.091 92 R HA -0.112 4.249 4.340 0.036 0.000 0.238 92 R C 2.431 178.844 176.300 0.188 0.000 1.136 92 R CA 1.288 57.577 56.100 0.315 0.000 0.959 92 R CB -0.437 30.061 30.300 0.329 0.000 0.856 92 R HN 0.522 nan 8.270 nan 0.000 0.437 93 A N 0.495 123.371 122.820 0.093 0.000 1.930 93 A HA -0.092 4.250 4.320 0.036 0.000 0.217 93 A C 2.321 179.837 177.584 -0.114 0.000 1.175 93 A CA 1.230 53.122 52.037 -0.242 0.000 0.627 93 A CB -0.435 18.313 19.000 -0.419 0.000 0.815 93 A HN 0.115 nan 8.150 nan 0.000 0.443 94 V N 0.530 120.442 119.914 -0.004 0.000 2.332 94 V HA -0.305 3.836 4.120 0.036 0.000 0.248 94 V C 2.545 178.660 176.094 0.034 0.000 1.055 94 V CA 2.432 64.718 62.300 -0.024 0.000 1.038 94 V CB -0.696 31.088 31.823 -0.066 0.000 0.651 94 V HN 0.669 nan 8.190 nan 0.000 0.450 95 K N 0.280 120.759 120.400 0.131 0.000 2.057 95 K HA -0.153 4.188 4.320 0.036 0.000 0.207 95 K C 2.216 178.755 176.600 -0.102 0.000 1.049 95 K CA 1.652 57.899 56.287 -0.068 0.000 0.931 95 K CB -0.631 31.500 32.500 -0.614 0.000 0.714 95 K HN 0.498 nan 8.250 nan 0.000 0.440 96 G N 1.993 110.744 108.800 -0.081 0.000 2.446 96 G HA2 -0.289 3.693 3.960 0.036 0.000 0.217 96 G HA3 -0.289 3.693 3.960 0.036 0.000 0.217 96 G C 1.507 176.360 174.900 -0.078 0.000 1.168 96 G CA 0.967 46.026 45.100 -0.069 0.000 0.771 96 G HN 0.377 nan 8.290 nan 0.000 0.551 97 L N -0.289 120.869 121.223 -0.109 0.000 2.017 97 L HA 0.017 4.379 4.340 0.036 0.000 0.208 97 L C 2.932 179.715 176.870 -0.144 0.000 1.073 97 L CA 1.519 56.272 54.840 -0.146 0.000 0.745 97 L CB -0.148 41.782 42.059 -0.215 0.000 0.894 97 L HN 0.237 nan 8.230 nan 0.000 0.432 98 M N -0.475 119.054 119.600 -0.119 0.000 2.117 98 M HA -0.210 4.292 4.480 0.036 0.000 0.262 98 M C 1.763 178.022 176.300 -0.069 0.000 1.065 98 M CA 1.712 56.954 55.300 -0.096 0.000 1.114 98 M CB -0.503 32.065 32.600 -0.054 0.000 1.361 98 M HN 0.259 nan 8.290 nan 0.000 0.408 99 D N 0.603 120.965 120.400 -0.063 0.000 2.097 99 D HA -0.093 4.568 4.640 0.036 0.000 0.195 99 D C 2.009 178.290 176.300 -0.031 0.000 0.989 99 D CA 1.686 55.659 54.000 -0.046 0.000 0.827 99 D CB -0.255 40.516 40.800 -0.047 0.000 0.966 99 D HN 0.331 nan 8.370 nan 0.000 0.456 100 A N 0.254 123.055 122.820 -0.032 0.000 1.972 100 A HA -0.082 4.260 4.320 0.036 0.000 0.219 100 A C 2.091 179.667 177.584 -0.012 0.000 1.169 100 A CA 0.893 52.923 52.037 -0.012 0.000 0.635 100 A CB -0.459 18.539 19.000 -0.003 0.000 0.810 100 A HN 0.258 nan 8.150 nan 0.000 0.446 101 L N -1.378 119.821 121.223 -0.040 0.000 2.667 101 L HA 0.127 4.489 4.340 0.036 0.000 0.232 101 L C 0.336 177.190 176.870 -0.025 0.000 1.138 101 L CA 0.302 55.121 54.840 -0.035 0.000 0.921 101 L CB -0.174 41.832 42.059 -0.087 0.000 1.180 101 L HN 0.402 nan 8.230 nan 0.000 0.487 102 D N 1.420 121.806 120.400 -0.024 0.000 2.699 102 D HA -0.219 4.443 4.640 0.036 0.000 0.239 102 D C -0.294 175.992 176.300 -0.023 0.000 1.136 102 D CA 0.591 54.580 54.000 -0.017 0.000 0.668 102 D CB -0.885 39.912 40.800 -0.006 0.000 1.060 102 D HN 0.268 nan 8.370 nan 0.000 0.429 103 I N 0.396 120.944 120.570 -0.036 0.000 2.321 103 I HA 0.217 4.408 4.170 0.036 0.000 0.291 103 I C 1.406 177.507 176.117 -0.027 0.000 0.998 103 I CA -0.660 60.617 61.300 -0.039 0.000 1.227 103 I CB 1.540 39.502 38.000 -0.064 0.000 1.368 103 I HN -0.020 nan 8.210 nan 0.000 0.466 104 D N 5.075 125.463 120.400 -0.021 0.000 2.110 104 D HA 0.044 4.706 4.640 0.036 0.000 0.202 104 D C 0.541 176.842 176.300 0.003 0.000 0.975 104 D CA 1.437 55.432 54.000 -0.009 0.000 0.839 104 D CB 0.501 41.296 40.800 -0.008 0.000 0.996 104 D HN 0.397 nan 8.370 nan 0.000 0.464 105 R N -0.798 119.690 120.500 -0.021 0.000 2.744 105 R HA 0.771 5.133 4.340 0.036 0.000 0.279 105 R C -1.420 174.821 176.300 -0.099 0.000 0.977 105 R CA -0.896 55.189 56.100 -0.026 0.000 0.906 105 R CB 2.430 32.704 30.300 -0.043 0.000 1.197 105 R HN 0.049 nan 8.270 nan 0.000 0.463 106 A N 1.600 124.350 122.820 -0.117 0.000 2.435 106 A HA 0.504 4.845 4.320 0.036 0.000 0.304 106 A C -1.193 176.267 177.584 -0.207 0.000 1.064 106 A CA -0.820 51.095 52.037 -0.203 0.000 0.727 106 A CB 1.064 19.944 19.000 -0.199 0.000 1.284 106 A HN 0.672 nan 8.150 nan 0.000 0.415 107 H N 1.182 120.228 119.070 -0.040 0.000 2.652 107 H HA 0.413 4.990 4.556 0.036 0.000 0.349 107 H C -0.545 174.732 175.328 -0.085 0.000 1.099 107 H CA 0.326 56.355 56.048 -0.033 0.000 1.417 107 H CB 0.720 30.458 29.762 -0.040 0.000 1.457 107 H HN 0.449 nan 8.280 nan 0.000 0.568 108 L N 2.698 123.959 121.223 0.064 0.000 2.334 108 L HA 0.440 4.801 4.340 0.036 0.000 0.276 108 L C -0.247 176.631 176.870 0.013 0.000 1.014 108 L CA -1.004 53.812 54.840 -0.041 0.000 0.815 108 L CB 2.068 44.068 42.059 -0.099 0.000 1.268 108 L HN 0.209 nan 8.230 nan 0.000 0.428 109 V N 1.334 121.219 119.914 -0.048 0.000 2.531 109 V HA 0.824 4.965 4.120 0.036 0.000 0.301 109 V C 0.071 176.180 176.094 0.025 0.000 1.034 109 V CA -0.386 61.918 62.300 0.007 0.000 0.865 109 V CB 1.783 33.565 31.823 -0.068 0.000 0.995 109 V HN 0.916 nan 8.190 nan 0.000 0.424 110 G N 3.900 112.756 108.800 0.092 0.000 2.753 110 G HA2 0.495 4.477 3.960 0.036 0.000 0.297 110 G HA3 0.495 4.477 3.960 0.036 0.000 0.297 110 G C -1.304 173.646 174.900 0.083 0.000 1.430 110 G CA -0.740 44.422 45.100 0.102 0.000 1.040 110 G HN 0.674 nan 8.290 nan 0.000 0.530 111 N N 1.112 119.856 118.700 0.073 0.000 2.399 111 N HA 0.635 5.396 4.740 0.036 0.000 0.295 111 N C 0.751 176.249 175.510 -0.020 0.000 1.048 111 N CA 0.481 53.516 53.050 -0.024 0.000 0.886 111 N CB 2.276 40.716 38.487 -0.077 0.000 1.185 111 N HN 1.579 nan 8.380 nan 0.000 0.487 112 A N 2.671 125.467 122.820 -0.039 0.000 5.277 112 A HA -0.375 3.967 4.320 0.036 0.000 0.304 112 A C 1.437 179.110 177.584 0.149 0.000 1.976 112 A CA 1.913 53.974 52.037 0.041 0.000 0.715 112 A CB -1.763 17.258 19.000 0.034 0.000 1.275 112 A HN 0.893 nan 8.150 nan 0.000 0.367 113 M N -0.152 119.567 119.600 0.198 0.000 2.106 113 M HA -0.116 4.386 4.480 0.036 0.000 0.259 113 M C 1.883 178.253 176.300 0.117 0.000 1.068 113 M CA 3.182 58.671 55.300 0.314 0.000 1.100 113 M CB -0.702 32.071 32.600 0.289 0.000 1.351 113 M HN 1.080 nan 8.290 nan 0.000 0.404 114 G N -1.047 107.758 108.800 0.008 0.000 2.448 114 G HA2 -0.117 3.865 3.960 0.036 0.000 0.219 114 G HA3 -0.117 3.865 3.960 0.036 0.000 0.219 114 G C 1.361 176.275 174.900 0.024 0.000 1.127 114 G CA 0.765 45.844 45.100 -0.035 0.000 0.766 114 G HN 0.630 nan 8.290 nan 0.000 0.552 115 G N 1.071 109.906 108.800 0.058 0.000 2.402 115 G HA2 0.071 4.053 3.960 0.036 0.000 0.216 115 G HA3 0.071 4.053 3.960 0.036 0.000 0.216 115 G C 2.031 176.997 174.900 0.110 0.000 1.162 115 G CA 1.423 46.568 45.100 0.074 0.000 0.777 115 G HN 0.582 nan 8.290 nan 0.000 0.539 116 A N 0.476 123.389 122.820 0.156 0.000 1.877 116 A HA -0.039 4.302 4.320 0.036 0.000 0.216 116 A C 2.528 180.145 177.584 0.055 0.000 1.186 116 A CA 2.497 54.629 52.037 0.159 0.000 0.620 116 A CB -1.081 18.093 19.000 0.290 0.000 0.822 116 A HN 0.288 nan 8.150 nan 0.000 0.443 117 T N 0.411 114.973 114.554 0.013 0.000 2.665 117 T HA -0.116 4.255 4.350 0.036 0.000 0.268 117 T C 2.185 176.932 174.700 0.079 0.000 1.035 117 T CA 1.893 63.995 62.100 0.004 0.000 1.151 117 T CB -0.486 68.357 68.868 -0.042 0.000 0.862 117 T HN 0.622 nan 8.240 nan 0.000 0.438 118 A N 0.851 123.713 122.820 0.069 0.000 1.898 118 A HA 0.079 4.421 4.320 0.036 0.000 0.216 118 A C 2.329 180.009 177.584 0.159 0.000 1.181 118 A CA 1.033 53.129 52.037 0.097 0.000 0.620 118 A CB -0.787 18.248 19.000 0.059 0.000 0.819 118 A HN 0.459 nan 8.150 nan 0.000 0.442 119 L N -0.104 121.195 121.223 0.127 0.000 2.012 119 L HA -0.232 4.130 4.340 0.036 0.000 0.210 119 L C 2.446 179.379 176.870 0.105 0.000 1.073 119 L CA 1.464 56.377 54.840 0.121 0.000 0.748 119 L CB -0.611 41.515 42.059 0.112 0.000 0.891 119 L HN 0.468 nan 8.230 nan 0.000 0.431 120 N N -0.426 118.325 118.700 0.084 0.000 2.120 120 N HA -0.226 4.536 4.740 0.036 0.000 0.188 120 N C 1.895 177.430 175.510 0.041 0.000 1.024 120 N CA 1.500 54.569 53.050 0.031 0.000 0.852 120 N CB -0.212 38.271 38.487 -0.006 0.000 1.003 120 N HN 0.220 nan 8.380 nan 0.000 0.424 121 F N 2.091 122.055 119.950 0.025 0.000 2.102 121 F HA -0.163 4.385 4.527 0.035 0.000 0.298 121 F C 2.441 178.287 175.800 0.076 0.000 1.105 121 F CA 1.484 59.551 58.000 0.112 0.000 1.239 121 F CB -0.234 38.852 39.000 0.144 0.000 0.991 121 F HN -0.021 nan 8.300 nan 0.000 0.474 122 A N 0.356 123.361 122.820 0.308 0.000 1.978 122 A HA -0.147 4.195 4.320 0.036 0.000 0.220 122 A C 2.232 179.832 177.584 0.027 0.000 1.170 122 A CA 1.795 53.948 52.037 0.194 0.000 0.636 122 A CB -1.097 18.015 19.000 0.188 0.000 0.810 122 A HN 0.520 nan 8.150 nan 0.000 0.448 123 L N -0.945 120.262 121.223 -0.027 0.000 2.072 123 L HA -0.103 4.259 4.340 0.036 0.000 0.205 123 L C 2.546 179.288 176.870 -0.214 0.000 1.079 123 L CA 1.112 55.900 54.840 -0.086 0.000 0.752 123 L CB -0.389 41.629 42.059 -0.068 0.000 0.906 123 L HN 0.307 nan 8.230 nan 0.000 0.436 124 E N -0.592 119.363 120.200 -0.408 0.000 2.170 124 E HA -0.051 4.321 4.350 0.036 0.000 0.191 124 E C -0.095 175.961 176.600 -0.907 0.000 0.981 124 E CA 0.903 56.848 56.400 -0.759 0.000 0.830 124 E CB 0.237 29.242 29.700 -1.159 0.000 0.775 124 E HN 0.454 nan 8.360 nan 0.000 0.470 125 Y N 0.149 120.228 120.300 -0.369 0.000 2.470 125 Y HA 0.259 4.831 4.550 0.036 0.000 0.352 125 Y C -1.802 173.951 175.900 -0.246 0.000 0.967 125 Y CA -2.404 55.450 58.100 -0.409 0.000 1.121 125 Y CB 0.913 38.895 38.460 -0.797 0.000 1.149 125 Y HN -0.036 nan 8.280 nan 0.000 0.641 126 P HA -0.112 nan 4.420 nan 0.000 0.222 126 P C 0.405 177.745 177.300 0.067 0.000 1.147 126 P CA 1.421 64.541 63.100 0.034 0.000 0.790 126 P CB 0.563 32.272 31.700 0.014 0.000 0.780 127 D N -0.701 119.732 120.400 0.055 0.000 2.340 127 D HA 0.024 4.685 4.640 0.036 0.000 0.220 127 D C 1.462 177.809 176.300 0.078 0.000 1.039 127 D CA 0.325 54.359 54.000 0.058 0.000 0.866 127 D CB 0.111 40.934 40.800 0.038 0.000 0.913 127 D HN 0.132 nan 8.370 nan 0.000 0.523 128 R N 0.131 120.706 120.500 0.125 0.000 2.397 128 R HA 0.312 4.674 4.340 0.036 0.000 0.241 128 R C 0.565 177.063 176.300 0.330 0.000 0.914 128 R CA -0.264 55.956 56.100 0.200 0.000 1.071 128 R CB 1.062 31.486 30.300 0.206 0.000 1.116 128 R HN 0.215 nan 8.270 nan 0.000 0.524 129 I N -0.286 120.462 120.570 0.297 0.000 2.493 129 I HA 0.409 4.601 4.170 0.036 0.000 0.298 129 I C 0.674 176.868 176.117 0.130 0.000 0.998 129 I CA -0.555 60.901 61.300 0.259 0.000 1.137 129 I CB 1.929 40.146 38.000 0.361 0.000 1.310 129 I HN 0.089 nan 8.210 nan 0.000 0.445 130 G N 5.889 114.734 108.800 0.075 0.000 2.964 130 G HA2 0.251 4.233 3.960 0.036 0.000 0.191 130 G HA3 0.251 4.233 3.960 0.036 0.000 0.191 130 G C -0.234 174.822 174.900 0.260 0.000 1.978 130 G CA -0.256 44.909 45.100 0.108 0.000 0.861 130 G HN 0.522 nan 8.290 nan 0.000 0.584 131 K N -0.607 120.086 120.400 0.487 0.000 2.090 131 K HA 0.587 4.929 4.320 0.036 0.000 0.249 131 K C -1.428 175.367 176.600 0.324 0.000 0.995 131 K CA -0.573 55.904 56.287 0.316 0.000 0.914 131 K CB 1.857 34.420 32.500 0.104 0.000 1.057 131 K HN 0.167 nan 8.250 nan 0.000 0.462 132 L N 2.742 124.172 121.223 0.345 0.000 2.372 132 L HA 0.459 4.821 4.340 0.036 0.000 0.274 132 L C -1.659 175.343 176.870 0.221 0.000 0.988 132 L CA -0.407 54.580 54.840 0.245 0.000 0.833 132 L CB 1.182 43.364 42.059 0.206 0.000 1.236 132 L HN 0.460 nan 8.230 nan 0.000 0.410 133 I N 6.085 126.751 120.570 0.159 0.000 2.389 133 I HA 0.470 4.662 4.170 0.036 0.000 0.288 133 I C -0.846 175.310 176.117 0.065 0.000 0.999 133 I CA -0.138 61.216 61.300 0.090 0.000 1.129 133 I CB 1.659 39.738 38.000 0.133 0.000 1.288 133 I HN 0.418 nan 8.210 nan 0.000 0.444 134 L N 6.934 128.162 121.223 0.008 0.000 2.349 134 L HA 0.607 4.969 4.340 0.036 0.000 0.278 134 L C -0.943 175.901 176.870 -0.043 0.000 0.996 134 L CA -0.643 54.208 54.840 0.019 0.000 0.825 134 L CB 1.654 43.748 42.059 0.060 0.000 1.243 134 L HN 0.507 nan 8.230 nan 0.000 0.412 135 M N 2.596 122.156 119.600 -0.067 0.000 2.043 135 M HA 0.410 4.911 4.480 0.036 0.000 0.322 135 M C 0.691 176.733 176.300 -0.430 0.000 0.962 135 M CA -0.229 54.960 55.300 -0.185 0.000 0.927 135 M CB 1.622 34.166 32.600 -0.092 0.000 1.466 135 M HN 0.676 nan 8.290 nan 0.000 0.412 136 G N 3.696 111.907 108.800 -0.982 0.000 2.386 136 G HA2 -0.177 3.805 3.960 0.036 0.000 0.295 136 G HA3 -0.177 3.805 3.960 0.036 0.000 0.295 136 G C -2.681 171.865 174.900 -0.589 0.000 0.979 136 G CA -0.924 43.191 45.100 -1.642 0.000 1.193 136 G HN 0.389 nan 8.290 nan 0.000 0.508 137 P HA 0.354 nan 4.420 nan 0.000 0.268 137 P C 0.932 178.363 177.300 0.217 0.000 1.204 137 P CA 0.777 63.917 63.100 0.067 0.000 0.768 137 P CB 0.823 32.615 31.700 0.154 0.000 0.842 138 G N 1.133 110.082 108.800 0.249 0.000 2.504 138 G HA2 0.445 4.426 3.960 0.036 0.000 0.288 138 G HA3 0.445 4.426 3.960 0.036 0.000 0.288 138 G C 0.726 175.835 174.900 0.348 0.000 1.182 138 G CA -0.271 44.999 45.100 0.283 0.000 0.894 138 G HN 0.809 nan 8.290 nan 0.000 0.521 139 G N -0.908 108.029 108.800 0.228 0.000 2.157 139 G HA2 -0.240 3.742 3.960 0.036 0.000 0.248 139 G HA3 -0.240 3.742 3.960 0.036 0.000 0.248 139 G C 0.741 175.781 174.900 0.233 0.000 0.979 139 G CA 0.358 45.591 45.100 0.221 0.000 0.650 139 G HN 0.759 nan 8.290 nan 0.000 0.529 140 L N 1.105 122.440 121.223 0.186 0.000 2.779 140 L HA 0.475 4.837 4.340 0.036 0.000 0.239 140 L C 1.690 178.496 176.870 -0.105 0.000 1.245 140 L CA 0.552 55.381 54.840 -0.018 0.000 1.064 140 L CB -0.770 41.172 42.059 -0.195 0.000 1.350 140 L HN 1.019 nan 8.230 nan 0.000 0.455 141 G N 0.688 109.539 108.800 0.085 0.000 2.681 141 G HA2 -0.201 3.781 3.960 0.036 0.000 0.220 141 G HA3 -0.201 3.781 3.960 0.036 0.000 0.220 141 G C -2.733 172.290 174.900 0.205 0.000 1.353 141 G CA -0.858 44.299 45.100 0.095 0.000 0.872 141 G HN 0.166 nan 8.290 nan 0.000 0.557 142 P HA 0.445 nan 4.420 nan 0.000 0.272 142 P C 0.004 177.462 177.300 0.263 0.000 1.230 142 P CA 0.269 63.457 63.100 0.147 0.000 0.788 142 P CB 1.405 33.139 31.700 0.056 0.000 0.949 143 S N 1.045 116.810 115.700 0.109 0.000 2.610 143 S HA 0.243 4.735 4.470 0.036 0.000 0.273 143 S C 1.419 175.985 174.600 -0.057 0.000 1.274 143 S CA -0.655 57.556 58.200 0.019 0.000 1.023 143 S CB -0.012 63.139 63.200 -0.083 0.000 0.962 143 S HN 0.219 nan 8.310 nan 0.000 0.523 144 M N 3.292 122.797 119.600 -0.158 0.000 2.562 144 M HA 0.134 4.636 4.480 0.036 0.000 0.257 144 M C 0.071 175.832 176.300 -0.898 0.000 1.099 144 M CA 1.112 56.092 55.300 -0.534 0.000 1.099 144 M CB -1.023 31.164 32.600 -0.689 0.000 1.427 144 M HN 0.734 nan 8.290 nan 0.000 0.489 145 F N -0.788 119.148 119.950 -0.023 0.000 2.671 145 F HA 0.403 4.923 4.527 -0.012 0.000 0.303 145 F C 1.143 176.928 175.800 -0.026 0.000 0.935 145 F CA -0.587 57.398 58.000 -0.025 0.000 1.136 145 F CB -0.378 38.604 39.000 -0.031 0.000 0.929 145 F HN -0.142 nan 8.300 nan 0.000 0.659 146 A N 2.006 124.899 122.820 0.121 0.000 2.289 146 A HA 0.599 4.941 4.320 0.036 0.000 0.298 146 A C -2.409 175.189 177.584 0.024 0.000 1.208 146 A CA -1.418 50.658 52.037 0.065 0.000 0.845 146 A CB -0.468 18.555 19.000 0.038 0.000 1.125 146 A HN -0.088 nan 8.150 nan 0.000 0.517 147 P HA 0.207 nan 4.420 nan 0.000 0.265 147 P C -0.473 176.827 177.300 -0.001 0.000 1.193 147 P CA 0.639 63.742 63.100 0.005 0.000 0.765 147 P CB 0.368 32.071 31.700 0.005 0.000 0.823 148 M N 3.483 123.079 119.600 -0.006 0.000 2.535 148 M HA 0.412 4.914 4.480 0.036 0.000 0.314 148 M C -2.039 174.249 176.300 -0.020 0.000 1.153 148 M CA -1.920 53.375 55.300 -0.008 0.000 0.924 148 M CB 1.770 34.371 32.600 0.002 0.000 1.710 148 M HN 0.280 nan 8.290 nan 0.000 0.451 149 P HA 0.207 nan 4.420 nan 0.000 0.271 149 P C -0.912 176.376 177.300 -0.019 0.000 1.216 149 P CA -0.176 62.912 63.100 -0.020 0.000 0.776 149 P CB 0.469 32.148 31.700 -0.034 0.000 0.881 150 M N 1.161 120.752 119.600 -0.015 0.000 2.252 150 M HA -0.025 4.476 4.480 0.036 0.000 0.321 150 M C 1.794 178.033 176.300 -0.101 0.000 1.070 150 M CA 0.459 55.734 55.300 -0.042 0.000 1.143 150 M CB -0.150 32.432 32.600 -0.030 0.000 1.498 150 M HN 0.649 nan 8.290 nan 0.000 0.445 151 E N 1.928 122.058 120.200 -0.116 0.000 2.086 151 E HA -0.221 4.151 4.350 0.036 0.000 0.200 151 E C 1.651 178.070 176.600 -0.303 0.000 1.012 151 E CA 2.070 58.382 56.400 -0.148 0.000 0.812 151 E CB -0.085 29.551 29.700 -0.108 0.000 0.743 151 E HN 0.977 nan 8.360 nan 0.000 0.453 152 G N 0.955 109.372 108.800 -0.637 0.000 2.408 152 G HA2 -0.184 3.798 3.960 0.036 0.000 0.217 152 G HA3 -0.184 3.798 3.960 0.036 0.000 0.217 152 G C 1.535 175.956 174.900 -0.799 0.000 1.150 152 G CA 0.617 44.823 45.100 -1.489 0.000 0.776 152 G HN 0.221 nan 8.290 nan 0.000 0.542 153 I N 1.127 121.494 120.570 -0.339 0.000 2.286 153 I HA -0.086 4.105 4.170 0.036 0.000 0.248 153 I C 2.552 178.785 176.117 0.194 0.000 1.115 153 I CA 1.024 62.371 61.300 0.078 0.000 1.392 153 I CB -0.839 37.250 38.000 0.148 0.000 1.065 153 I HN 0.224 nan 8.210 nan 0.000 0.418 154 K N 0.479 120.914 120.400 0.059 0.000 2.063 154 K HA -0.158 4.184 4.320 0.036 0.000 0.208 154 K C 2.191 178.863 176.600 0.119 0.000 1.048 154 K CA 1.196 57.538 56.287 0.093 0.000 0.928 154 K CB -0.254 32.254 32.500 0.013 0.000 0.713 154 K HN 0.279 nan 8.250 nan 0.000 0.442 155 L N 0.995 122.238 121.223 0.034 0.000 2.093 155 L HA -0.141 4.221 4.340 0.036 0.000 0.208 155 L C 2.470 179.388 176.870 0.080 0.000 1.085 155 L CA 0.545 55.410 54.840 0.042 0.000 0.755 155 L CB -0.249 41.810 42.059 0.001 0.000 0.904 155 L HN 0.221 nan 8.230 nan 0.000 0.435 156 L N -1.106 120.189 121.223 0.119 0.000 2.042 156 L HA -0.253 4.109 4.340 0.036 0.000 0.210 156 L C 2.382 179.310 176.870 0.096 0.000 1.076 156 L CA 1.664 56.549 54.840 0.076 0.000 0.749 156 L CB -0.244 41.897 42.059 0.137 0.000 0.893 156 L HN 0.042 nan 8.230 nan 0.000 0.432 157 F N 0.340 120.410 119.950 0.200 0.000 2.186 157 F HA -0.171 4.377 4.527 0.034 0.000 0.299 157 F C 2.617 178.524 175.800 0.178 0.000 1.090 157 F CA 1.685 59.829 58.000 0.240 0.000 1.307 157 F CB -0.313 38.790 39.000 0.172 0.000 1.019 157 F HN 0.051 nan 8.300 nan 0.000 0.489 158 K N 0.373 120.930 120.400 0.262 0.000 2.057 158 K HA -0.216 4.125 4.320 0.036 0.000 0.207 158 K C 2.107 178.774 176.600 0.111 0.000 1.049 158 K CA 1.405 57.788 56.287 0.159 0.000 0.931 158 K CB -0.412 32.147 32.500 0.097 0.000 0.714 158 K HN 0.234 nan 8.250 nan 0.000 0.440 159 L N 0.490 121.743 121.223 0.050 0.000 2.109 159 L HA -0.104 4.258 4.340 0.036 0.000 0.207 159 L C 1.849 178.692 176.870 -0.044 0.000 1.086 159 L CA 1.508 56.331 54.840 -0.029 0.000 0.760 159 L CB -0.533 41.447 42.059 -0.133 0.000 0.910 159 L HN 0.208 nan 8.230 nan 0.000 0.437 160 Y N -0.536 119.742 120.300 -0.036 0.000 2.165 160 Y HA -0.297 4.274 4.550 0.035 0.000 0.286 160 Y C 2.494 178.424 175.900 0.050 0.000 1.155 160 Y CA 1.743 59.820 58.100 -0.037 0.000 1.164 160 Y CB -0.365 38.041 38.460 -0.089 0.000 0.978 160 Y HN 0.338 nan 8.280 nan 0.000 0.513 161 A N -0.419 122.555 122.820 0.257 0.000 1.935 161 A HA -0.028 4.313 4.320 0.036 0.000 0.214 161 A C 0.714 178.381 177.584 0.137 0.000 1.178 161 A CA 1.013 53.169 52.037 0.198 0.000 0.640 161 A CB -0.101 19.018 19.000 0.198 0.000 0.825 161 A HN 0.412 nan 8.150 nan 0.000 0.447 162 E N 0.639 120.909 120.200 0.118 0.000 3.374 162 E HA 0.217 4.589 4.350 0.036 0.000 0.223 162 E C -2.821 173.839 176.600 0.100 0.000 1.210 162 E CA -2.083 54.375 56.400 0.097 0.000 0.987 162 E CB 1.199 30.947 29.700 0.079 0.000 1.322 162 E HN 0.322 nan 8.360 nan 0.000 0.404 163 P HA -0.031 nan 4.420 nan 0.000 0.267 163 P C -0.454 177.025 177.300 0.299 0.000 1.205 163 P CA 0.244 63.467 63.100 0.205 0.000 0.765 163 P CB 1.140 32.955 31.700 0.192 0.000 0.828 164 S N 2.044 117.853 115.700 0.183 0.000 2.565 164 S HA 0.214 4.706 4.470 0.036 0.000 0.269 164 S C 0.322 174.567 174.600 -0.592 0.000 1.153 164 S CA -0.654 57.479 58.200 -0.112 0.000 0.835 164 S CB 0.852 64.017 63.200 -0.058 0.000 1.122 164 S HN 0.339 nan 8.310 nan 0.000 0.462 165 Y N 1.260 120.863 120.300 -1.162 0.000 2.242 165 Y HA -0.019 4.553 4.550 0.037 0.000 0.291 165 Y C 2.332 177.933 175.900 -0.499 0.000 1.137 165 Y CA 2.498 59.934 58.100 -1.106 0.000 1.181 165 Y CB -0.117 37.682 38.460 -1.101 0.000 0.989 165 Y HN 0.937 nan 8.280 nan 0.000 0.527 166 E N -0.439 119.617 120.200 -0.240 0.000 2.051 166 E HA -0.150 4.222 4.350 0.036 0.000 0.192 166 E C 2.088 178.579 176.600 -0.182 0.000 0.991 166 E CA 2.312 58.612 56.400 -0.167 0.000 0.799 166 E CB -0.587 29.064 29.700 -0.082 0.000 0.748 166 E HN 0.398 nan 8.360 nan 0.000 0.449 167 T N 1.138 115.599 114.554 -0.156 0.000 2.821 167 T HA -0.111 4.260 4.350 0.036 0.000 0.267 167 T C 1.706 176.317 174.700 -0.147 0.000 1.046 167 T CA 1.068 63.102 62.100 -0.110 0.000 1.139 167 T CB -0.352 68.481 68.868 -0.057 0.000 0.871 167 T HN 0.156 nan 8.240 nan 0.000 0.454 168 L N 1.646 122.737 121.223 -0.220 0.000 2.042 168 L HA -0.024 4.338 4.340 0.036 0.000 0.210 168 L C 2.299 179.005 176.870 -0.274 0.000 1.076 168 L CA 1.908 56.600 54.840 -0.246 0.000 0.749 168 L CB -0.529 41.367 42.059 -0.271 0.000 0.893 168 L HN 0.063 nan 8.230 nan 0.000 0.432 169 K N -1.001 119.191 120.400 -0.347 0.000 2.057 169 K HA -0.212 4.130 4.320 0.036 0.000 0.207 169 K C 2.096 178.611 176.600 -0.142 0.000 1.049 169 K CA 1.780 57.902 56.287 -0.275 0.000 0.931 169 K CB -0.135 32.183 32.500 -0.303 0.000 0.714 169 K HN 0.556 nan 8.250 nan 0.000 0.440 170 Q N 0.114 119.845 119.800 -0.116 0.000 2.084 170 Q HA -0.193 4.169 4.340 0.036 0.000 0.202 170 Q C 2.165 178.157 176.000 -0.014 0.000 0.978 170 Q CA 1.827 57.598 55.803 -0.053 0.000 0.844 170 Q CB -0.109 28.602 28.738 -0.045 0.000 0.898 170 Q HN 0.417 nan 8.270 nan 0.000 0.426 171 M N 0.420 120.001 119.600 -0.032 0.000 2.132 171 M HA -0.158 4.343 4.480 0.036 0.000 0.263 171 M C 1.851 178.200 176.300 0.082 0.000 1.065 171 M CA 1.362 56.685 55.300 0.038 0.000 1.122 171 M CB 0.085 32.663 32.600 -0.037 0.000 1.365 171 M HN 0.215 nan 8.290 nan 0.000 0.411 172 L N -0.305 120.899 121.223 -0.032 0.000 2.141 172 L HA -0.217 4.145 4.340 0.036 0.000 0.209 172 L C 2.385 179.325 176.870 0.117 0.000 1.094 172 L CA 1.186 56.030 54.840 0.007 0.000 0.763 172 L CB -0.699 41.304 42.059 -0.094 0.000 0.908 172 L HN 0.414 nan 8.230 nan 0.000 0.437 173 Q N -0.615 119.226 119.800 0.068 0.000 2.170 173 Q HA -0.164 4.197 4.340 0.036 0.000 0.203 173 Q C 2.282 178.359 176.000 0.129 0.000 0.976 173 Q CA 1.274 57.122 55.803 0.075 0.000 0.858 173 Q CB -0.021 28.733 28.738 0.026 0.000 0.907 173 Q HN 0.379 nan 8.270 nan 0.000 0.433 174 V N -0.307 119.723 119.914 0.194 0.000 2.535 174 V HA -0.159 3.983 4.120 0.036 0.000 0.246 174 V C 1.696 178.078 176.094 0.480 0.000 1.045 174 V CA 1.037 63.499 62.300 0.269 0.000 1.058 174 V CB -0.428 31.515 31.823 0.200 0.000 0.689 174 V HN 0.284 nan 8.190 nan 0.000 0.461 175 F N 0.635 120.772 119.950 0.312 0.000 2.171 175 F HA 0.020 4.569 4.527 0.038 0.000 0.300 175 F C 0.985 176.851 175.800 0.110 0.000 1.090 175 F CA 1.076 59.130 58.000 0.090 0.000 1.293 175 F CB 0.073 38.941 39.000 -0.220 0.000 1.013 175 F HN 0.001 nan 8.300 nan 0.000 0.486 176 L N -1.268 120.087 121.223 0.220 0.000 2.325 176 L HA 0.140 4.501 4.340 0.036 0.000 0.278 176 L C 0.740 177.731 176.870 0.203 0.000 1.023 176 L CA -0.739 54.215 54.840 0.191 0.000 0.811 176 L CB 1.335 43.541 42.059 0.244 0.000 1.249 176 L HN -0.004 nan 8.230 nan 0.000 0.431 177 Y N 0.836 121.202 120.300 0.109 0.000 2.153 177 Y HA -0.080 4.492 4.550 0.036 0.000 0.289 177 Y C 1.162 177.120 175.900 0.097 0.000 1.127 177 Y CA 1.034 59.196 58.100 0.104 0.000 1.131 177 Y CB 0.307 38.831 38.460 0.107 0.000 0.995 177 Y HN 0.558 nan 8.280 nan 0.000 0.505 178 D N 0.883 121.407 120.400 0.207 0.000 2.352 178 D HA 0.003 4.665 4.640 0.036 0.000 0.245 178 D C 0.622 176.969 176.300 0.078 0.000 1.224 178 D CA 0.043 54.102 54.000 0.100 0.000 0.879 178 D CB 0.961 41.858 40.800 0.161 0.000 1.057 178 D HN 0.379 nan 8.370 nan 0.000 0.491 179 Q N 1.775 121.578 119.800 0.006 0.000 2.234 179 Q HA -0.150 4.212 4.340 0.036 0.000 0.206 179 Q C 1.763 177.800 176.000 0.062 0.000 0.980 179 Q CA 0.984 56.806 55.803 0.031 0.000 0.869 179 Q CB -0.443 28.290 28.738 -0.008 0.000 0.912 179 Q HN 0.592 nan 8.270 nan 0.000 0.436 180 S N -0.310 115.426 115.700 0.061 0.000 2.555 180 S HA -0.036 4.455 4.470 0.036 0.000 0.230 180 S C 1.560 176.228 174.600 0.114 0.000 0.978 180 S CA 0.243 58.484 58.200 0.068 0.000 0.934 180 S CB -0.025 63.201 63.200 0.043 0.000 0.766 180 S HN 0.141 nan 8.310 nan 0.000 0.533 181 L N 0.979 122.309 121.223 0.178 0.000 2.509 181 L HA 0.432 4.793 4.340 0.036 0.000 0.222 181 L C 0.668 177.742 176.870 0.340 0.000 1.123 181 L CA 0.522 55.562 54.840 0.334 0.000 0.856 181 L CB -0.546 41.834 42.059 0.534 0.000 0.985 181 L HN 0.396 nan 8.230 nan 0.000 0.456 182 I N 0.715 121.399 120.570 0.190 0.000 2.227 182 I HA 0.045 4.236 4.170 0.036 0.000 0.297 182 I C 0.724 176.904 176.117 0.105 0.000 1.173 182 I CA -0.263 61.109 61.300 0.120 0.000 1.356 182 I CB -0.546 37.488 38.000 0.057 0.000 1.485 182 I HN 0.161 nan 8.210 nan 0.000 0.604 183 T N -0.175 114.465 114.554 0.144 0.000 2.849 183 T HA 0.196 4.568 4.350 0.036 0.000 0.284 183 T C 1.188 175.951 174.700 0.105 0.000 1.004 183 T CA -0.714 61.462 62.100 0.126 0.000 1.021 183 T CB 1.602 70.563 68.868 0.156 0.000 1.013 183 T HN 0.379 nan 8.240 nan 0.000 0.527 184 E N 0.397 120.660 120.200 0.104 0.000 2.118 184 E HA -0.198 4.173 4.350 0.036 0.000 0.195 184 E C 1.903 178.578 176.600 0.124 0.000 0.992 184 E CA 1.421 57.894 56.400 0.123 0.000 0.804 184 E CB -0.156 29.608 29.700 0.106 0.000 0.741 184 E HN 0.939 nan 8.360 nan 0.000 0.458 185 E N 0.707 120.974 120.200 0.112 0.000 2.058 185 E HA -0.205 4.166 4.350 0.036 0.000 0.194 185 E C 2.207 178.868 176.600 0.102 0.000 0.997 185 E CA 0.807 57.270 56.400 0.104 0.000 0.801 185 E CB -0.049 29.713 29.700 0.105 0.000 0.746 185 E HN 0.091 nan 8.360 nan 0.000 0.450 186 L N 0.888 122.178 121.223 0.112 0.000 1.994 186 L HA -0.157 4.205 4.340 0.036 0.000 0.208 186 L C 2.187 179.073 176.870 0.027 0.000 1.071 186 L CA 1.633 56.520 54.840 0.078 0.000 0.745 186 L CB -0.597 41.508 42.059 0.076 0.000 0.892 186 L HN 0.249 nan 8.230 nan 0.000 0.431 187 L N -0.888 120.349 121.223 0.022 0.000 1.989 187 L HA -0.272 4.090 4.340 0.036 0.000 0.211 187 L C 2.693 179.658 176.870 0.159 0.000 1.071 187 L CA 1.741 56.562 54.840 -0.030 0.000 0.749 187 L CB -0.620 41.365 42.059 -0.123 0.000 0.890 187 L HN 0.385 nan 8.230 nan 0.000 0.431 188 Q N -0.498 119.453 119.800 0.253 0.000 2.124 188 Q HA -0.156 4.206 4.340 0.036 0.000 0.202 188 Q C 2.283 178.414 176.000 0.218 0.000 0.977 188 Q CA 1.437 57.422 55.803 0.304 0.000 0.850 188 Q CB -0.418 28.438 28.738 0.197 0.000 0.901 188 Q HN 0.624 nan 8.270 nan 0.000 0.429 189 G N 0.758 109.634 108.800 0.127 0.000 2.404 189 G HA2 -0.289 3.693 3.960 0.036 0.000 0.215 189 G HA3 -0.289 3.693 3.960 0.036 0.000 0.215 189 G C 1.446 176.377 174.900 0.051 0.000 1.174 189 G CA 0.756 45.900 45.100 0.072 0.000 0.780 189 G HN 0.165 nan 8.290 nan 0.000 0.537 190 R N -0.800 119.722 120.500 0.038 0.000 2.090 190 R HA -0.007 4.355 4.340 0.036 0.000 0.228 190 R C 2.197 178.543 176.300 0.076 0.000 1.110 190 R CA 1.089 57.179 56.100 -0.017 0.000 0.973 190 R CB -0.465 29.768 30.300 -0.112 0.000 0.869 190 R HN 0.589 nan 8.270 nan 0.000 0.440 191 W N 1.140 122.413 121.300 -0.046 0.000 2.381 191 W HA -0.202 4.480 4.660 0.035 0.000 0.301 191 W C 1.437 177.955 176.519 -0.002 0.000 1.205 191 W CA 1.523 58.872 57.345 0.006 0.000 1.285 191 W CB 0.072 29.632 29.460 0.166 0.000 1.133 191 W HN 0.185 nan 8.180 nan 0.000 0.521 192 E N 0.863 121.056 120.200 -0.011 0.000 2.085 192 E HA -0.187 4.185 4.350 0.036 0.000 0.194 192 E C 2.213 178.703 176.600 -0.184 0.000 0.994 192 E CA 2.286 58.601 56.400 -0.143 0.000 0.801 192 E CB -0.605 29.072 29.700 -0.039 0.000 0.743 192 E HN 0.163 nan 8.360 nan 0.000 0.453 193 A N 0.104 122.853 122.820 -0.119 0.000 1.969 193 A HA -0.102 4.239 4.320 0.036 0.000 0.218 193 A C 2.253 179.743 177.584 -0.156 0.000 1.169 193 A CA 1.276 53.251 52.037 -0.105 0.000 0.635 193 A CB -0.542 18.420 19.000 -0.062 0.000 0.810 193 A HN 0.342 nan 8.150 nan 0.000 0.445 194 I N -0.723 119.708 120.570 -0.232 0.000 2.233 194 I HA -0.268 3.924 4.170 0.036 0.000 0.243 194 I C 2.735 178.601 176.117 -0.419 0.000 1.093 194 I CA 1.283 62.401 61.300 -0.304 0.000 1.380 194 I CB -0.377 37.442 38.000 -0.301 0.000 1.067 194 I HN 0.393 nan 8.210 nan 0.000 0.413 195 Q N 0.181 119.600 119.800 -0.635 0.000 2.170 195 Q HA -0.225 4.137 4.340 0.036 0.000 0.203 195 Q C 2.267 178.075 176.000 -0.319 0.000 0.976 195 Q CA 1.175 56.637 55.803 -0.569 0.000 0.858 195 Q CB -0.197 28.133 28.738 -0.679 0.000 0.907 195 Q HN 0.420 nan 8.270 nan 0.000 0.433 196 R N 0.466 120.812 120.500 -0.256 0.000 2.193 196 R HA -0.067 4.295 4.340 0.036 0.000 0.213 196 R C 0.132 176.328 176.300 -0.174 0.000 1.055 196 R CA 0.786 56.778 56.100 -0.180 0.000 0.995 196 R CB 0.428 30.644 30.300 -0.141 0.000 0.893 196 R HN 0.064 nan 8.270 nan 0.000 0.459 197 Q N -0.567 119.122 119.800 -0.185 0.000 3.048 197 Q HA 0.202 4.563 4.340 0.036 0.000 0.337 197 Q C -2.092 173.798 176.000 -0.185 0.000 0.845 197 Q CA -1.514 54.149 55.803 -0.234 0.000 0.942 197 Q CB 2.060 30.623 28.738 -0.292 0.000 1.454 197 Q HN 0.142 nan 8.270 nan 0.000 0.392 198 P HA -0.264 nan 4.420 nan 0.000 0.218 198 P C 1.039 178.310 177.300 -0.048 0.000 1.148 198 P CA 1.345 64.390 63.100 -0.092 0.000 0.822 198 P CB 0.392 32.041 31.700 -0.085 0.000 0.784 199 E N 0.055 120.200 120.200 -0.092 0.000 2.160 199 E HA -0.245 4.127 4.350 0.036 0.000 0.195 199 E C 1.721 178.346 176.600 0.041 0.000 0.991 199 E CA 1.456 57.828 56.400 -0.046 0.000 0.810 199 E CB -1.402 28.246 29.700 -0.087 0.000 0.742 199 E HN 0.340 nan 8.360 nan 0.000 0.466 200 H N 0.455 119.521 119.070 -0.007 0.000 2.387 200 H HA -0.005 4.573 4.556 0.037 0.000 0.299 200 H C 2.155 177.512 175.328 0.049 0.000 1.090 200 H CA 1.251 57.287 56.048 -0.021 0.000 1.332 200 H CB -0.193 29.506 29.762 -0.106 0.000 1.386 200 H HN 0.134 nan 8.280 nan 0.000 0.516 201 L N 0.710 122.062 121.223 0.215 0.000 2.027 201 L HA -0.120 4.242 4.340 0.036 0.000 0.206 201 L C 2.562 179.582 176.870 0.251 0.000 1.074 201 L CA 1.550 56.589 54.840 0.331 0.000 0.745 201 L CB -0.629 41.563 42.059 0.223 0.000 0.898 201 L HN 0.107 nan 8.230 nan 0.000 0.433 202 K N -0.080 120.413 120.400 0.156 0.000 2.044 202 K HA -0.201 4.141 4.320 0.036 0.000 0.210 202 K C 1.910 178.572 176.600 0.103 0.000 1.049 202 K CA 1.788 58.144 56.287 0.116 0.000 0.927 202 K CB -0.265 32.281 32.500 0.076 0.000 0.713 202 K HN 0.220 nan 8.250 nan 0.000 0.443 203 N N -0.240 118.525 118.700 0.109 0.000 2.244 203 N HA -0.134 4.628 4.740 0.036 0.000 0.183 203 N C 1.535 177.075 175.510 0.051 0.000 1.016 203 N CA 1.177 54.281 53.050 0.089 0.000 0.866 203 N CB -0.390 38.172 38.487 0.125 0.000 0.980 203 N HN 0.259 nan 8.380 nan 0.000 0.430 204 F N 1.496 121.376 119.950 -0.118 0.000 2.134 204 F HA -0.059 4.489 4.527 0.035 0.000 0.299 204 F C 1.977 177.648 175.800 -0.216 0.000 1.097 204 F CA 1.088 58.923 58.000 -0.274 0.000 1.264 204 F CB -0.165 38.394 39.000 -0.736 0.000 1.001 204 F HN -0.061 nan 8.300 nan 0.000 0.479 205 L N -0.179 121.052 121.223 0.013 0.000 2.093 205 L HA -0.216 4.146 4.340 0.036 0.000 0.208 205 L C 2.387 179.272 176.870 0.025 0.000 1.085 205 L CA 1.214 56.102 54.840 0.079 0.000 0.755 205 L CB -0.631 41.527 42.059 0.164 0.000 0.904 205 L HN 0.182 nan 8.230 nan 0.000 0.435 206 I N -0.891 119.684 120.570 0.008 0.000 2.179 206 I HA -0.272 3.920 4.170 0.036 0.000 0.242 206 I C 2.614 178.710 176.117 -0.034 0.000 1.088 206 I CA 1.143 62.445 61.300 0.002 0.000 1.357 206 I CB -0.312 37.697 38.000 0.016 0.000 1.051 206 I HN 0.145 nan 8.210 nan 0.000 0.409 207 S N 0.800 116.446 115.700 -0.090 0.000 2.370 207 S HA -0.192 4.299 4.470 0.036 0.000 0.226 207 S C 2.235 176.765 174.600 -0.117 0.000 1.033 207 S CA 1.436 59.566 58.200 -0.117 0.000 1.011 207 S CB -0.392 62.697 63.200 -0.185 0.000 0.852 207 S HN 0.559 nan 8.310 nan 0.000 0.457 208 A N 1.135 123.845 122.820 -0.184 0.000 1.969 208 A HA -0.090 4.252 4.320 0.036 0.000 0.218 208 A C 2.153 179.745 177.584 0.012 0.000 1.169 208 A CA 0.958 52.957 52.037 -0.064 0.000 0.635 208 A CB -0.393 18.651 19.000 0.073 0.000 0.810 208 A HN 0.362 nan 8.150 nan 0.000 0.445 209 Q N 0.044 119.847 119.800 0.005 0.000 2.079 209 Q HA -0.129 4.232 4.340 0.036 0.000 0.200 209 Q C 1.863 177.866 176.000 0.004 0.000 0.974 209 Q CA 1.564 57.368 55.803 0.003 0.000 0.840 209 Q CB -0.254 28.489 28.738 0.008 0.000 0.898 209 Q HN 0.716 nan 8.270 nan 0.000 0.430 210 K N -0.050 120.352 120.400 0.002 0.000 2.155 210 K HA 0.033 4.374 4.320 0.036 0.000 0.203 210 K C 0.537 177.151 176.600 0.023 0.000 1.052 210 K CA 0.934 57.225 56.287 0.006 0.000 0.948 210 K CB 0.319 32.817 32.500 -0.004 0.000 0.728 210 K HN -0.018 nan 8.250 nan 0.000 0.448 211 A N 2.088 124.936 122.820 0.047 0.000 2.855 211 A HA 0.356 4.697 4.320 0.036 0.000 0.313 211 A C -2.766 174.916 177.584 0.163 0.000 1.173 211 A CA -1.466 50.633 52.037 0.102 0.000 0.753 211 A CB 0.558 19.623 19.000 0.108 0.000 1.200 211 A HN -0.118 nan 8.150 nan 0.000 0.442 212 P HA 0.080 nan 4.420 nan 0.000 0.271 212 P C 1.224 178.558 177.300 0.056 0.000 1.233 212 P CA -0.469 62.663 63.100 0.052 0.000 0.789 212 P CB 0.691 32.397 31.700 0.010 0.000 0.951 213 L N 1.984 123.141 121.223 -0.109 0.000 2.187 213 L HA -0.213 4.148 4.340 0.036 0.000 0.213 213 L C 2.158 178.984 176.870 -0.074 0.000 1.100 213 L CA 2.306 56.946 54.840 -0.334 0.000 0.765 213 L CB -1.545 40.321 42.059 -0.322 0.000 0.904 213 L HN 0.434 nan 8.230 nan 0.000 0.437 214 S N -2.105 113.604 115.700 0.016 0.000 2.400 214 S HA -0.230 4.262 4.470 0.036 0.000 0.232 214 S C 1.957 176.639 174.600 0.137 0.000 1.025 214 S CA 1.512 59.752 58.200 0.067 0.000 0.993 214 S CB -1.456 61.769 63.200 0.042 0.000 0.808 214 S HN 0.671 nan 8.310 nan 0.000 0.478 215 T N -3.329 111.343 114.554 0.198 0.000 3.007 215 T HA -0.013 4.359 4.350 0.036 0.000 0.270 215 T C 1.093 175.975 174.700 0.303 0.000 1.107 215 T CA 0.510 62.742 62.100 0.219 0.000 1.118 215 T CB -0.662 68.326 68.868 0.199 0.000 0.889 215 T HN 0.563 nan 8.240 nan 0.000 0.506 216 W N 1.898 123.224 121.300 0.043 0.000 2.905 216 W HA 0.379 5.061 4.660 0.037 0.000 0.251 216 W C 0.488 177.036 176.519 0.047 0.000 1.305 216 W CA -1.207 56.170 57.345 0.053 0.000 1.465 216 W CB -0.650 28.858 29.460 0.080 0.000 1.122 216 W HN 0.226 nan 8.180 nan 0.000 0.659 217 D N 0.666 121.216 120.400 0.250 0.000 2.348 217 D HA 0.057 4.719 4.640 0.036 0.000 0.259 217 D C 1.024 177.386 176.300 0.102 0.000 1.296 217 D CA 0.175 54.268 54.000 0.154 0.000 0.931 217 D CB 0.988 41.850 40.800 0.104 0.000 1.067 217 D HN 0.044 nan 8.370 nan 0.000 0.503 218 V N 1.318 121.289 119.914 0.095 0.000 3.444 218 V HA 0.078 4.220 4.120 0.036 0.000 0.308 218 V C 1.769 177.891 176.094 0.047 0.000 1.371 218 V CA 0.017 62.353 62.300 0.061 0.000 1.141 218 V CB -0.401 31.457 31.823 0.058 0.000 1.037 218 V HN 0.376 nan 8.190 nan 0.000 0.433 219 T N 2.184 116.762 114.554 0.040 0.000 2.649 219 T HA -0.280 4.091 4.350 0.036 0.000 0.268 219 T C 2.044 176.760 174.700 0.027 0.000 1.036 219 T CA 2.669 64.784 62.100 0.025 0.000 1.157 219 T CB -0.430 68.440 68.868 0.003 0.000 0.861 219 T HN 0.853 nan 8.240 nan 0.000 0.445 220 A N 0.877 123.711 122.820 0.023 0.000 2.125 220 A HA -0.038 4.304 4.320 0.036 0.000 0.219 220 A C 2.206 179.801 177.584 0.020 0.000 1.156 220 A CA 1.068 53.116 52.037 0.018 0.000 0.671 220 A CB -0.302 18.706 19.000 0.013 0.000 0.794 220 A HN 0.456 nan 8.150 nan 0.000 0.459 221 R N -0.896 119.617 120.500 0.022 0.000 2.362 221 R HA 0.323 4.684 4.340 0.036 0.000 0.227 221 R C 1.199 177.516 176.300 0.029 0.000 0.905 221 R CA -0.136 55.975 56.100 0.018 0.000 1.067 221 R CB -0.090 30.214 30.300 0.007 0.000 1.078 221 R HN 0.446 nan 8.270 nan 0.000 0.516 222 L N -0.159 121.089 121.223 0.041 0.000 2.127 222 L HA -0.102 4.259 4.340 0.036 0.000 0.211 222 L C 2.315 179.219 176.870 0.057 0.000 1.089 222 L CA 1.438 56.312 54.840 0.056 0.000 0.757 222 L CB -0.568 41.532 42.059 0.068 0.000 0.899 222 L HN 0.322 nan 8.230 nan 0.000 0.434 223 G N -0.459 108.372 108.800 0.050 0.000 2.535 223 G HA2 -0.204 3.777 3.960 0.036 0.000 0.218 223 G HA3 -0.204 3.777 3.960 0.036 0.000 0.218 223 G C 1.361 176.286 174.900 0.041 0.000 1.122 223 G CA 0.344 45.474 45.100 0.049 0.000 0.769 223 G HN 0.470 nan 8.290 nan 0.000 0.549 224 E N -0.389 119.831 120.200 0.034 0.000 2.358 224 E HA 0.093 4.465 4.350 0.036 0.000 0.195 224 E C 0.483 177.105 176.600 0.036 0.000 1.010 224 E CA -0.230 56.185 56.400 0.026 0.000 0.856 224 E CB 0.178 29.884 29.700 0.010 0.000 0.795 224 E HN 0.416 nan 8.360 nan 0.000 0.504 225 I N 2.214 122.814 120.570 0.050 0.000 2.505 225 I HA -0.042 4.150 4.170 0.036 0.000 0.287 225 I C 1.114 177.274 176.117 0.071 0.000 1.104 225 I CA 0.484 61.824 61.300 0.066 0.000 1.387 225 I CB 0.615 38.665 38.000 0.083 0.000 1.404 225 I HN -0.070 nan 8.210 nan 0.000 0.528 226 K N 4.848 125.291 120.400 0.071 0.000 2.367 226 K HA 0.242 4.583 4.320 0.036 0.000 0.194 226 K C 0.770 177.424 176.600 0.089 0.000 1.027 226 K CA -0.136 56.193 56.287 0.070 0.000 1.075 226 K CB 0.492 33.026 32.500 0.056 0.000 0.845 226 K HN 0.716 nan 8.250 nan 0.000 0.529 227 A N 2.260 125.147 122.820 0.111 0.000 2.511 227 A HA 0.053 4.395 4.320 0.036 0.000 0.242 227 A C -0.321 177.360 177.584 0.161 0.000 1.069 227 A CA 0.006 52.126 52.037 0.139 0.000 0.763 227 A CB 0.074 19.175 19.000 0.168 0.000 1.001 227 A HN 0.154 nan 8.150 nan 0.000 0.498 228 K N 1.679 122.181 120.400 0.171 0.000 2.447 228 K HA 0.236 4.578 4.320 0.036 0.000 0.281 228 K C -0.391 176.470 176.600 0.435 0.000 1.031 228 K CA 0.689 57.123 56.287 0.246 0.000 1.019 228 K CB 0.291 32.880 32.500 0.150 0.000 0.918 228 K HN 0.669 nan 8.250 nan 0.000 0.476 229 T N 3.140 117.920 114.554 0.376 0.000 2.848 229 T HA 0.352 4.724 4.350 0.036 0.000 0.285 229 T C -1.356 173.387 174.700 0.072 0.000 0.995 229 T CA -0.599 61.651 62.100 0.249 0.000 0.970 229 T CB 0.589 69.556 68.868 0.165 0.000 0.976 229 T HN 0.296 nan 8.240 nan 0.000 0.441 230 F N 4.303 124.000 119.950 -0.421 0.000 2.427 230 F HA 0.664 5.213 4.527 0.036 0.000 0.348 230 F C -1.201 174.457 175.800 -0.236 0.000 1.125 230 F CA -2.147 55.474 58.000 -0.633 0.000 0.989 230 F CB 0.330 38.488 39.000 -1.404 0.000 1.165 230 F HN 0.418 nan 8.300 nan 0.000 0.442 231 I N 5.314 125.794 120.570 -0.149 0.000 2.377 231 I HA 0.398 4.590 4.170 0.036 0.000 0.293 231 I C 0.027 175.986 176.117 -0.265 0.000 0.987 231 I CA -0.503 60.730 61.300 -0.112 0.000 1.185 231 I CB 1.954 40.018 38.000 0.106 0.000 1.341 231 I HN 0.658 nan 8.210 nan 0.000 0.455 232 T N 2.046 116.478 114.554 -0.203 0.000 2.912 232 T HA 0.532 4.904 4.350 0.036 0.000 0.288 232 T C -1.124 173.654 174.700 0.130 0.000 1.030 232 T CA -0.693 61.349 62.100 -0.098 0.000 1.020 232 T CB 2.042 70.890 68.868 -0.033 0.000 1.056 232 T HN 0.555 nan 8.240 nan 0.000 0.480 233 W N 0.829 122.127 121.300 -0.003 0.000 3.127 233 W HA 0.568 5.277 4.660 0.082 0.000 0.330 233 W C -0.004 176.575 176.519 0.100 0.000 1.187 233 W CA -1.068 56.304 57.345 0.045 0.000 1.198 233 W CB 2.346 31.811 29.460 0.010 0.000 1.408 233 W HN 1.205 nan 8.180 nan 0.000 0.529 234 G N 2.928 111.863 108.800 0.225 0.000 2.355 234 G HA2 0.136 4.118 3.960 0.036 0.000 0.276 234 G HA3 0.136 4.118 3.960 0.036 0.000 0.276 234 G C 0.753 175.816 174.900 0.271 0.000 1.198 234 G CA -0.375 44.853 45.100 0.213 0.000 0.876 234 G HN 0.690 nan 8.290 nan 0.000 0.478 235 R N 1.502 122.086 120.500 0.141 0.000 2.139 235 R HA -0.095 4.267 4.340 0.036 0.000 0.243 235 R C 0.268 176.632 176.300 0.106 0.000 1.145 235 R CA 1.599 57.748 56.100 0.082 0.000 0.976 235 R CB 0.139 30.430 30.300 -0.015 0.000 0.866 235 R HN 0.590 nan 8.270 nan 0.000 0.449 236 D N 0.505 120.977 120.400 0.121 0.000 2.559 236 D HA 0.005 4.666 4.640 0.036 0.000 0.234 236 D C -0.676 175.754 176.300 0.217 0.000 1.226 236 D CA -0.134 53.970 54.000 0.175 0.000 0.830 236 D CB 0.219 41.162 40.800 0.238 0.000 1.028 236 D HN 0.147 nan 8.370 nan 0.000 0.492 237 D N 1.258 121.798 120.400 0.233 0.000 2.358 237 D HA 0.049 4.711 4.640 0.036 0.000 0.258 237 D C 0.804 177.268 176.300 0.275 0.000 1.223 237 D CA -0.049 54.100 54.000 0.249 0.000 0.886 237 D CB 0.694 41.663 40.800 0.281 0.000 1.120 237 D HN -0.004 nan 8.370 nan 0.000 0.482 238 R N 2.961 123.647 120.500 0.310 0.000 2.393 238 R HA 0.147 4.508 4.340 0.036 0.000 0.244 238 R C 0.738 177.087 176.300 0.082 0.000 0.920 238 R CA -0.021 56.189 56.100 0.183 0.000 1.076 238 R CB 0.414 30.785 30.300 0.117 0.000 1.119 238 R HN 0.430 nan 8.270 nan 0.000 0.524 239 F N -0.811 119.215 119.950 0.126 0.000 2.553 239 F HA 0.181 4.728 4.527 0.034 0.000 0.282 239 F C 0.536 176.416 175.800 0.134 0.000 1.089 239 F CA -0.112 57.967 58.000 0.132 0.000 1.411 239 F CB 0.990 40.083 39.000 0.155 0.000 1.125 239 F HN -0.319 nan 8.300 nan 0.000 0.610 240 V N 2.078 122.203 119.914 0.352 0.000 2.623 240 V HA 0.332 4.474 4.120 0.036 0.000 0.304 240 V C -2.516 173.861 176.094 0.472 0.000 1.054 240 V CA -2.055 60.456 62.300 0.352 0.000 0.882 240 V CB 1.844 33.865 31.823 0.330 0.000 1.002 240 V HN -0.175 nan 8.190 nan 0.000 0.424 241 P HA 0.134 nan 4.420 nan 0.000 0.276 241 P C 0.765 178.022 177.300 -0.073 0.000 1.235 241 P CA -0.225 62.908 63.100 0.056 0.000 0.772 241 P CB 1.603 33.175 31.700 -0.212 0.000 0.871 242 L N 4.223 125.344 121.223 -0.169 0.000 2.089 242 L HA -0.226 4.136 4.340 0.036 0.000 0.213 242 L C 1.872 178.321 176.870 -0.701 0.000 1.079 242 L CA 2.253 56.680 54.840 -0.688 0.000 0.758 242 L CB -1.233 40.649 42.059 -0.296 0.000 0.891 242 L HN 0.440 nan 8.230 nan 0.000 0.433 243 D N -2.455 117.769 120.400 -0.293 0.000 2.309 243 D HA -0.264 4.397 4.640 0.036 0.000 0.212 243 D C 1.711 177.974 176.300 -0.061 0.000 0.968 243 D CA 1.446 55.390 54.000 -0.092 0.000 0.882 243 D CB -0.757 40.176 40.800 0.222 0.000 0.918 243 D HN 0.646 nan 8.370 nan 0.000 0.503 244 H N 0.306 119.178 119.070 -0.330 0.000 2.491 244 H HA 0.023 4.596 4.556 0.030 0.000 0.290 244 H C 2.304 177.396 175.328 -0.394 0.000 1.050 244 H CA 0.534 56.448 56.048 -0.223 0.000 1.309 244 H CB 0.150 29.955 29.762 0.071 0.000 1.392 244 H HN 0.314 nan 8.280 nan 0.000 0.554 245 G N 0.865 109.120 108.800 -0.907 0.000 2.418 245 G HA2 -0.199 3.782 3.960 0.036 0.000 0.217 245 G HA3 -0.199 3.782 3.960 0.036 0.000 0.217 245 G C 1.644 176.466 174.900 -0.129 0.000 1.158 245 G CA 0.380 45.184 45.100 -0.493 0.000 0.771 245 G HN 0.227 nan 8.290 nan 0.000 0.545 246 L N 0.078 121.238 121.223 -0.105 0.000 2.056 246 L HA -0.023 4.339 4.340 0.036 0.000 0.207 246 L C 2.769 179.783 176.870 0.240 0.000 1.078 246 L CA 1.478 56.372 54.840 0.090 0.000 0.749 246 L CB -0.366 41.805 42.059 0.186 0.000 0.901 246 L HN 0.210 nan 8.230 nan 0.000 0.433 247 K N 0.772 121.276 120.400 0.174 0.000 2.032 247 K HA -0.203 4.139 4.320 0.036 0.000 0.209 247 K C 2.135 178.833 176.600 0.165 0.000 1.048 247 K CA 1.482 57.872 56.287 0.171 0.000 0.927 247 K CB -0.112 32.427 32.500 0.065 0.000 0.712 247 K HN 0.204 nan 8.250 nan 0.000 0.441 248 L N 0.576 121.877 121.223 0.130 0.000 2.093 248 L HA -0.160 4.202 4.340 0.036 0.000 0.208 248 L C 2.425 179.358 176.870 0.104 0.000 1.085 248 L CA 0.434 55.353 54.840 0.131 0.000 0.755 248 L CB -0.350 41.812 42.059 0.171 0.000 0.904 248 L HN 0.241 nan 8.230 nan 0.000 0.435 249 L N -1.231 120.024 121.223 0.052 0.000 2.131 249 L HA -0.164 4.198 4.340 0.036 0.000 0.210 249 L C 1.927 178.730 176.870 -0.111 0.000 1.092 249 L CA 1.790 56.587 54.840 -0.071 0.000 0.759 249 L CB -0.424 41.516 42.059 -0.198 0.000 0.903 249 L HN 0.193 nan 8.230 nan 0.000 0.435 250 W N -0.882 120.435 121.300 0.029 0.000 2.658 250 W HA 0.021 4.687 4.660 0.009 0.000 0.263 250 W C 2.162 178.697 176.519 0.027 0.000 1.274 250 W CA 0.288 57.647 57.345 0.024 0.000 1.343 250 W CB 0.023 29.493 29.460 0.017 0.000 1.106 250 W HN 0.154 nan 8.180 nan 0.000 0.615 251 N N -0.311 118.533 118.700 0.240 0.000 2.348 251 N HA 0.154 4.915 4.740 0.036 0.000 0.183 251 N C 0.126 175.706 175.510 0.116 0.000 1.094 251 N CA 0.416 53.563 53.050 0.162 0.000 0.885 251 N CB 0.629 39.194 38.487 0.129 0.000 1.065 251 N HN 0.023 nan 8.380 nan 0.000 0.472 252 I N 1.148 121.781 120.570 0.105 0.000 2.396 252 I HA 0.004 4.196 4.170 0.036 0.000 0.292 252 I C 1.462 177.626 176.117 0.078 0.000 0.999 252 I CA -0.250 61.104 61.300 0.090 0.000 1.310 252 I CB 1.691 39.748 38.000 0.094 0.000 1.404 252 I HN -0.087 nan 8.210 nan 0.000 0.496 253 D N 3.460 123.905 120.400 0.075 0.000 2.092 253 D HA -0.224 4.437 4.640 0.036 0.000 0.193 253 D C 0.619 176.953 176.300 0.058 0.000 0.994 253 D CA 1.600 55.638 54.000 0.065 0.000 0.828 253 D CB 0.253 41.090 40.800 0.061 0.000 0.963 253 D HN 0.482 nan 8.370 nan 0.000 0.450 254 D N -0.320 120.124 120.400 0.072 0.000 2.434 254 D HA 0.510 5.172 4.640 0.036 0.000 0.275 254 D C -1.426 174.936 176.300 0.103 0.000 1.172 254 D CA -0.416 53.631 54.000 0.078 0.000 0.916 254 D CB 0.559 41.410 40.800 0.086 0.000 1.041 254 D HN 0.210 nan 8.370 nan 0.000 0.501 255 A N 2.790 125.653 122.820 0.072 0.000 2.423 255 A HA 0.933 5.274 4.320 0.036 0.000 0.304 255 A C -0.475 177.140 177.584 0.052 0.000 1.104 255 A CA -0.836 51.248 52.037 0.079 0.000 0.757 255 A CB 1.845 20.882 19.000 0.063 0.000 1.313 255 A HN 0.445 nan 8.150 nan 0.000 0.423 256 R N 0.494 121.043 120.500 0.081 0.000 2.808 256 R HA 0.777 5.138 4.340 0.036 0.000 0.272 256 R C -2.313 174.068 176.300 0.135 0.000 0.995 256 R CA -0.736 55.411 56.100 0.078 0.000 0.917 256 R CB 1.058 31.403 30.300 0.075 0.000 1.217 256 R HN 0.827 nan 8.270 nan 0.000 0.471 257 L N 0.857 122.133 121.223 0.088 0.000 2.362 257 L HA 0.509 4.871 4.340 0.036 0.000 0.275 257 L C -1.492 175.427 176.870 0.083 0.000 0.998 257 L CA -0.492 54.389 54.840 0.068 0.000 0.820 257 L CB 1.672 43.727 42.059 -0.007 0.000 1.270 257 L HN 0.847 nan 8.230 nan 0.000 0.415 258 H N 3.308 122.340 119.070 -0.063 0.000 2.589 258 H HA 0.729 5.308 4.556 0.040 0.000 0.335 258 H C -1.506 173.639 175.328 -0.305 0.000 1.019 258 H CA -0.512 55.430 56.048 -0.176 0.000 1.213 258 H CB 1.592 31.256 29.762 -0.163 0.000 1.472 258 H HN 0.448 nan 8.280 nan 0.000 0.508 259 V N 6.462 126.083 119.914 -0.488 0.000 2.384 259 V HA 0.257 4.399 4.120 0.036 0.000 0.287 259 V C -0.540 175.301 176.094 -0.422 0.000 1.020 259 V CA -0.691 61.431 62.300 -0.297 0.000 0.850 259 V CB 0.640 32.377 31.823 -0.143 0.000 0.987 259 V HN 0.598 nan 8.190 nan 0.000 0.436 260 F N 2.439 122.326 119.950 -0.105 0.000 2.410 260 F HA 0.443 4.993 4.527 0.037 0.000 0.348 260 F C 1.053 176.690 175.800 -0.271 0.000 1.106 260 F CA 0.159 58.000 58.000 -0.265 0.000 1.163 260 F CB 1.500 40.187 39.000 -0.521 0.000 1.129 260 F HN 0.504 nan 8.300 nan 0.000 0.516 261 S N 2.623 118.280 115.700 -0.072 0.000 2.603 261 S HA 0.251 4.742 4.470 0.036 0.000 0.268 261 S C 0.039 174.546 174.600 -0.155 0.000 1.317 261 S CA -0.551 57.586 58.200 -0.104 0.000 1.012 261 S CB 0.186 63.346 63.200 -0.067 0.000 0.926 261 S HN 0.676 nan 8.310 nan 0.000 0.539 262 K N 0.270 120.434 120.400 -0.393 0.000 3.419 262 K HA -0.176 4.166 4.320 0.036 0.000 0.272 262 K C -0.873 175.535 176.600 -0.320 0.000 0.973 262 K CA 0.538 56.292 56.287 -0.889 0.000 0.749 262 K CB -2.218 30.023 32.500 -0.431 0.000 1.403 262 K HN 0.556 nan 8.250 nan 0.000 0.456 263 C N -0.149 119.029 119.300 -0.204 0.000 2.752 263 C HA 0.602 5.083 4.460 0.036 0.000 0.360 263 C C 1.234 176.291 174.990 0.111 0.000 1.081 263 C CA 0.006 59.070 59.018 0.077 0.000 1.272 263 C CB 0.929 28.666 27.740 -0.005 0.000 1.754 263 C HN 0.711 nan 8.230 nan 0.000 0.483 264 G N 2.613 111.497 108.800 0.140 0.000 2.735 264 G HA2 0.494 4.475 3.960 0.036 0.000 0.192 264 G HA3 0.494 4.475 3.960 0.036 0.000 0.192 264 G C 1.003 175.838 174.900 -0.107 0.000 1.547 264 G CA 0.371 45.508 45.100 0.062 0.000 1.080 264 G HN 1.500 nan 8.290 nan 0.000 0.569 265 A N -1.875 120.717 122.820 -0.380 0.000 2.302 265 A HA 0.282 4.623 4.320 0.036 0.000 0.219 265 A C 0.327 177.506 177.584 -0.675 0.000 1.243 265 A CA -0.008 51.687 52.037 -0.570 0.000 0.856 265 A CB -0.323 18.233 19.000 -0.740 0.000 0.893 265 A HN 0.422 nan 8.150 nan 0.000 0.491 266 W N -0.209 120.648 121.300 -0.739 0.000 1.506 266 W HA 0.579 5.259 4.660 0.033 0.000 0.296 266 W C 0.888 177.215 176.519 -0.320 0.000 0.847 266 W CA -1.126 55.892 57.345 -0.545 0.000 2.203 266 W CB -0.112 29.021 29.460 -0.545 0.000 2.219 266 W HN 0.245 nan 8.180 nan 0.000 0.464 267 A N 0.841 123.542 122.820 -0.198 0.000 1.948 267 A HA -0.273 4.069 4.320 0.036 0.000 0.220 267 A C 2.092 179.346 177.584 -0.549 0.000 1.177 267 A CA 2.233 54.079 52.037 -0.318 0.000 0.636 267 A CB -0.329 18.567 19.000 -0.172 0.000 0.815 267 A HN 0.519 nan 8.150 nan 0.000 0.449 268 Q N -2.202 117.156 119.800 -0.736 0.000 2.364 268 Q HA -0.198 4.163 4.340 0.036 0.000 0.207 268 Q C 1.797 177.393 176.000 -0.673 0.000 0.970 268 Q CA 1.577 56.759 55.803 -1.035 0.000 0.888 268 Q CB -0.395 27.655 28.738 -1.148 0.000 0.951 268 Q HN 0.862 nan 8.270 nan 0.000 0.469 269 W N 1.582 122.263 121.300 -1.033 0.000 2.728 269 W HA 0.176 4.856 4.660 0.034 0.000 0.270 269 W C 1.721 177.764 176.519 -0.793 0.000 1.150 269 W CA 0.778 57.401 57.345 -1.205 0.000 1.518 269 W CB 0.625 28.597 29.460 -2.481 0.000 1.069 269 W HN 0.082 nan 8.180 nan 0.000 0.590 270 E N -1.220 118.760 120.200 -0.367 0.000 2.150 270 E HA -0.165 4.207 4.350 0.036 0.000 0.193 270 E C 0.436 176.711 176.600 -0.541 0.000 0.985 270 E CA 0.927 57.143 56.400 -0.307 0.000 0.814 270 E CB -0.189 29.512 29.700 0.003 0.000 0.752 270 E HN 0.284 nan 8.360 nan 0.000 0.466 271 H N -1.224 117.541 119.070 -0.510 0.000 2.551 271 H HA 0.368 4.947 4.556 0.039 0.000 0.238 271 H C 0.656 175.747 175.328 -0.396 0.000 1.345 271 H CA 0.034 55.779 56.048 -0.506 0.000 1.105 271 H CB 0.908 30.154 29.762 -0.860 0.000 1.805 271 H HN 0.108 nan 8.280 nan 0.000 0.553 272 A N 0.629 123.253 122.820 -0.325 0.000 1.908 272 A HA -0.188 4.153 4.320 0.036 0.000 0.218 272 A C 1.892 179.463 177.584 -0.022 0.000 1.181 272 A CA 1.656 53.572 52.037 -0.203 0.000 0.627 272 A CB 0.022 18.805 19.000 -0.362 0.000 0.818 272 A HN 0.293 nan 8.150 nan 0.000 0.445 273 D N -0.780 119.576 120.400 -0.074 0.000 2.097 273 D HA -0.152 4.509 4.640 0.036 0.000 0.195 273 D C 1.929 178.264 176.300 0.059 0.000 0.989 273 D CA 1.590 55.582 54.000 -0.012 0.000 0.827 273 D CB -0.383 40.392 40.800 -0.041 0.000 0.966 273 D HN 0.731 nan 8.370 nan 0.000 0.456 274 E N -0.552 119.710 120.200 0.103 0.000 2.072 274 E HA -0.159 4.213 4.350 0.036 0.000 0.191 274 E C 2.050 178.806 176.600 0.261 0.000 0.985 274 E CA 0.359 56.881 56.400 0.203 0.000 0.801 274 E CB -0.189 29.730 29.700 0.365 0.000 0.750 274 E HN 0.181 nan 8.360 nan 0.000 0.452 275 F N 2.135 122.164 119.950 0.131 0.000 2.065 275 F HA -0.279 4.268 4.527 0.034 0.000 0.298 275 F C 1.928 177.839 175.800 0.185 0.000 1.112 275 F CA 1.930 60.051 58.000 0.202 0.000 1.212 275 F CB -0.326 38.691 39.000 0.029 0.000 0.975 275 F HN 0.050 nan 8.300 nan 0.000 0.476 276 N N 0.627 119.462 118.700 0.226 0.000 2.069 276 N HA -0.174 4.588 4.740 0.036 0.000 0.191 276 N C 2.010 177.438 175.510 -0.137 0.000 1.031 276 N CA 1.608 54.709 53.050 0.085 0.000 0.852 276 N CB -0.565 38.012 38.487 0.149 0.000 1.018 276 N HN 0.373 nan 8.380 nan 0.000 0.423 277 R N 0.508 120.973 120.500 -0.058 0.000 2.083 277 R HA -0.012 4.350 4.340 0.036 0.000 0.237 277 R C 2.359 178.596 176.300 -0.105 0.000 1.137 277 R CA 0.894 56.947 56.100 -0.077 0.000 0.951 277 R CB -0.460 29.826 30.300 -0.023 0.000 0.851 277 R HN 0.212 nan 8.270 nan 0.000 0.434 278 L N -0.047 121.123 121.223 -0.088 0.000 2.017 278 L HA -0.177 4.185 4.340 0.036 0.000 0.208 278 L C 2.404 179.197 176.870 -0.128 0.000 1.073 278 L CA 1.068 55.839 54.840 -0.114 0.000 0.745 278 L CB -0.412 41.615 42.059 -0.053 0.000 0.894 278 L HN 0.029 nan 8.230 nan 0.000 0.432 279 V N -0.174 119.655 119.914 -0.142 0.000 2.379 279 V HA -0.239 3.902 4.120 0.036 0.000 0.245 279 V C 2.289 178.285 176.094 -0.163 0.000 1.044 279 V CA 1.577 63.831 62.300 -0.076 0.000 1.036 279 V CB -0.249 31.455 31.823 -0.198 0.000 0.664 279 V HN 0.293 nan 8.190 nan 0.000 0.453 280 I N 0.656 121.002 120.570 -0.374 0.000 2.226 280 I HA -0.280 3.911 4.170 0.036 0.000 0.245 280 I C 2.351 178.344 176.117 -0.206 0.000 1.100 280 I CA 2.204 63.275 61.300 -0.381 0.000 1.374 280 I CB -0.395 37.349 38.000 -0.427 0.000 1.057 280 I HN 0.405 nan 8.210 nan 0.000 0.413 281 D N 0.610 120.926 120.400 -0.139 0.000 2.123 281 D HA -0.287 4.375 4.640 0.036 0.000 0.196 281 D C 2.081 178.337 176.300 -0.073 0.000 0.992 281 D CA 1.316 55.287 54.000 -0.048 0.000 0.833 281 D CB -0.135 40.663 40.800 -0.002 0.000 0.954 281 D HN 0.280 nan 8.370 nan 0.000 0.455 282 F N 0.760 120.544 119.950 -0.275 0.000 2.102 282 F HA -0.079 4.472 4.527 0.040 0.000 0.298 282 F C 1.893 177.544 175.800 -0.248 0.000 1.105 282 F CA 1.307 59.124 58.000 -0.305 0.000 1.239 282 F CB -0.368 38.359 39.000 -0.454 0.000 0.991 282 F HN 0.003 nan 8.300 nan 0.000 0.474 283 L N -0.081 120.939 121.223 -0.338 0.000 2.042 283 L HA -0.216 4.146 4.340 0.036 0.000 0.210 283 L C 2.668 179.318 176.870 -0.367 0.000 1.076 283 L CA 1.570 56.117 54.840 -0.488 0.000 0.749 283 L CB -0.614 41.137 42.059 -0.514 0.000 0.893 283 L HN 0.095 nan 8.230 nan 0.000 0.432 284 R N -1.287 119.005 120.500 -0.347 0.000 2.073 284 R HA -0.077 4.285 4.340 0.036 0.000 0.229 284 R C 1.753 177.739 176.300 -0.524 0.000 1.120 284 R CA 1.307 57.113 56.100 -0.490 0.000 0.967 284 R CB -0.079 29.728 30.300 -0.823 0.000 0.862 284 R HN 0.501 nan 8.270 nan 0.000 0.436 285 H N -1.337 117.629 119.070 -0.174 0.000 3.017 285 H HA 0.348 4.926 4.556 0.036 0.000 0.255 285 H C 0.392 175.610 175.328 -0.184 0.000 0.990 285 H CA -0.079 55.880 56.048 -0.148 0.000 1.205 285 H CB 0.653 30.347 29.762 -0.112 0.000 1.460 285 H HN 0.140 nan 8.280 nan 0.000 0.478 286 A N 0.000 122.691 122.820 -0.215 0.000 2.254 286 A HA 0.000 4.342 4.320 0.036 0.000 0.244 286 A CA 0.000 51.886 52.037 -0.251 0.000 0.836 286 A CB 0.000 18.674 19.000 -0.543 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486