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 2og1_1_B DATA FIRST_RESID 4 DATA SEQUENCE LTESSTSKFV KINEKGFSDF NIHYNEAGNG ETVIMLHGGG PGAGGWSNYY DATA SEQUENCE RNVGPFVDAG YRVILKDSPG FNKSDAVVMD EQRGLVNARA VKGLMDALDI DATA SEQUENCE DRAHLVGNSM GGATALNFAL EYPDRIGKLI LMGPGGLGPS MFAPMPMEGI DATA SEQUENCE KLLFKLYAEP SYETLKQMLQ VFLYDQSLIT EELLQGRWEA IQRQPEHLKN DATA SEQUENCE FLISAQKAPL STWDVTARLG EIKAKTFITW GRDDRFVPLD HGLKLLWNID DATA SEQUENCE DARLHVFSKC GHWAQWEHAD 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 0.000 177.043 176.870 0.288 0.000 1.165 4 L CA 0.000 54.977 54.840 0.228 0.000 0.813 4 L CB 0.000 42.244 42.059 0.309 0.000 0.961 5 T N -3.116 111.508 114.554 0.116 0.000 2.838 5 T HA 0.501 4.849 4.350 -0.002 0.000 0.292 5 T C 0.430 174.657 174.700 -0.788 0.000 1.113 5 T CA -0.697 61.313 62.100 -0.149 0.000 1.008 5 T CB 2.246 71.044 68.868 -0.116 0.000 1.259 5 T HN 0.547 nan 8.240 nan 0.000 0.520 6 E N 1.054 120.529 120.200 -1.208 0.000 2.031 6 E HA -0.105 4.244 4.350 -0.002 0.000 0.193 6 E C 2.431 178.680 176.600 -0.585 0.000 0.994 6 E CA 2.107 57.673 56.400 -1.391 0.000 0.800 6 E CB -0.452 28.602 29.700 -1.077 0.000 0.752 6 E HN 0.748 nan 8.360 nan 0.000 0.447 7 S N 0.538 116.024 115.700 -0.358 0.000 2.368 7 S HA -0.186 4.283 4.470 -0.002 0.000 0.224 7 S C 2.164 176.690 174.600 -0.125 0.000 1.029 7 S CA 1.236 59.330 58.200 -0.178 0.000 0.988 7 S CB -0.755 62.371 63.200 -0.122 0.000 0.838 7 S HN 0.310 nan 8.310 nan 0.000 0.462 8 S N 2.225 117.851 115.700 -0.124 0.000 2.419 8 S HA -0.135 4.334 4.470 -0.002 0.000 0.235 8 S C 1.866 176.447 174.600 -0.032 0.000 1.019 8 S CA 1.529 59.696 58.200 -0.055 0.000 0.982 8 S CB -1.378 61.806 63.200 -0.026 0.000 0.789 8 S HN 0.853 nan 8.310 nan 0.000 0.490 9 T N -1.858 112.659 114.554 -0.061 0.000 3.023 9 T HA 0.293 4.642 4.350 -0.002 0.000 0.253 9 T C 0.657 175.320 174.700 -0.062 0.000 1.038 9 T CA 0.153 62.255 62.100 0.003 0.000 0.962 9 T CB -0.141 68.800 68.868 0.121 0.000 1.018 9 T HN 0.270 nan 8.240 nan 0.000 0.521 10 S N 1.672 117.305 115.700 -0.112 0.000 2.544 10 S HA 0.319 4.787 4.470 -0.002 0.000 0.290 10 S C -0.430 174.020 174.600 -0.250 0.000 1.276 10 S CA -0.088 58.022 58.200 -0.149 0.000 1.075 10 S CB -0.159 63.042 63.200 0.002 0.000 0.849 10 S HN 0.548 nan 8.310 nan 0.000 0.494 11 K N 2.459 122.459 120.400 -0.666 0.000 2.555 11 K HA 0.548 4.867 4.320 -0.002 0.000 0.279 11 K C -1.569 174.355 176.600 -1.127 0.000 0.986 11 K CA -0.661 55.215 56.287 -0.685 0.000 0.880 11 K CB 1.275 33.351 32.500 -0.707 0.000 1.474 11 K HN 0.475 nan 8.250 nan 0.000 0.433 12 F N -0.046 119.610 119.950 -0.491 0.000 2.631 12 F HA 0.769 5.295 4.527 -0.002 0.000 0.328 12 F C -0.677 175.059 175.800 -0.107 0.000 1.067 12 F CA -0.949 56.885 58.000 -0.276 0.000 0.969 12 F CB 2.127 41.079 39.000 -0.080 0.000 1.332 12 F HN 0.128 nan 8.300 nan 0.000 0.490 13 V N 1.516 121.576 119.914 0.244 0.000 2.971 13 V HA 0.294 4.412 4.120 -0.002 0.000 0.281 13 V C -1.630 174.580 176.094 0.194 0.000 1.470 13 V CA -0.996 61.439 62.300 0.225 0.000 0.966 13 V CB 2.052 34.059 31.823 0.308 0.000 1.156 13 V HN 0.722 nan 8.190 nan 0.000 0.441 14 K N 6.079 126.569 120.400 0.150 0.000 2.174 14 K HA 0.723 5.042 4.320 -0.002 0.000 0.275 14 K C -0.287 176.405 176.600 0.153 0.000 1.015 14 K CA -0.326 56.050 56.287 0.147 0.000 0.933 14 K CB 1.673 34.242 32.500 0.115 0.000 1.025 14 K HN 0.737 nan 8.250 nan 0.000 0.463 15 I N -1.321 119.369 120.570 0.199 0.000 3.002 15 I HA 0.497 4.665 4.170 -0.002 0.000 0.310 15 I C -1.029 175.204 176.117 0.193 0.000 1.087 15 I CA -1.021 60.373 61.300 0.157 0.000 1.017 15 I CB 2.276 40.339 38.000 0.105 0.000 1.226 15 I HN 0.376 nan 8.210 nan 0.000 0.443 16 N N 3.020 121.798 118.700 0.131 0.000 2.571 16 N HA 0.393 5.132 4.740 -0.002 0.000 0.286 16 N C -1.308 174.271 175.510 0.115 0.000 1.138 16 N CA -0.420 52.721 53.050 0.151 0.000 0.859 16 N CB 2.073 40.629 38.487 0.114 0.000 1.414 16 N HN 0.646 nan 8.380 nan 0.000 0.529 17 E N 0.621 120.927 120.200 0.176 0.000 2.433 17 E HA 0.364 4.713 4.350 -0.002 0.000 0.264 17 E C 0.722 177.445 176.600 0.204 0.000 0.960 17 E CA -0.650 55.838 56.400 0.146 0.000 0.866 17 E CB 1.631 31.367 29.700 0.061 0.000 1.615 17 E HN 0.158 nan 8.360 nan 0.000 0.442 18 K N 0.234 120.742 120.400 0.180 0.000 2.023 18 K HA -0.215 4.104 4.320 -0.002 0.000 0.227 18 K C 1.415 178.092 176.600 0.127 0.000 1.054 18 K CA 2.284 58.658 56.287 0.144 0.000 0.977 18 K CB -0.484 32.098 32.500 0.137 0.000 0.733 18 K HN 0.557 nan 8.250 nan 0.000 0.451 19 G N -0.428 108.475 108.800 0.170 0.000 3.523 19 G HA2 0.229 4.187 3.960 -0.002 0.000 0.270 19 G HA3 0.229 4.187 3.960 -0.002 0.000 0.270 19 G C -0.471 174.231 174.900 -0.330 0.000 1.134 19 G CA -0.333 44.720 45.100 -0.078 0.000 0.825 19 G HN -0.001 nan 8.290 nan 0.000 0.534 20 F N 0.490 120.408 119.950 -0.053 0.000 2.518 20 F HA 0.601 5.126 4.527 -0.003 0.000 0.323 20 F C 0.009 175.838 175.800 0.048 0.000 1.129 20 F CA -1.055 56.916 58.000 -0.048 0.000 0.920 20 F CB 2.555 41.519 39.000 -0.060 0.000 1.160 20 F HN -0.176 nan 8.300 nan 0.000 0.440 21 S N 2.662 118.499 115.700 0.230 0.000 2.789 21 S HA 0.229 4.698 4.470 -0.002 0.000 0.286 21 S C -0.605 174.131 174.600 0.226 0.000 1.153 21 S CA -0.807 57.506 58.200 0.188 0.000 1.084 21 S CB 0.967 64.234 63.200 0.112 0.000 1.036 21 S HN 0.793 nan 8.310 nan 0.000 0.484 22 D N 1.676 122.206 120.400 0.217 0.000 2.689 22 D HA -0.221 4.418 4.640 -0.002 0.000 0.237 22 D C -0.922 175.533 176.300 0.259 0.000 1.148 22 D CA 0.553 54.668 54.000 0.191 0.000 0.656 22 D CB -0.754 40.121 40.800 0.125 0.000 1.050 22 D HN 0.436 nan 8.370 nan 0.000 0.426 23 F N 1.541 121.600 119.950 0.182 0.000 2.411 23 F HA 0.377 4.903 4.527 -0.001 0.000 0.350 23 F C 0.493 176.420 175.800 0.212 0.000 1.114 23 F CA -0.920 57.218 58.000 0.230 0.000 1.135 23 F CB 0.809 40.058 39.000 0.415 0.000 1.120 23 F HN -0.082 nan 8.300 nan 0.000 0.495 24 N N 5.913 124.450 118.700 -0.271 0.000 2.422 24 N HA 0.281 5.020 4.740 -0.002 0.000 0.264 24 N C -1.342 174.137 175.510 -0.052 0.000 1.063 24 N CA -0.218 52.783 53.050 -0.083 0.000 0.959 24 N CB 0.351 38.808 38.487 -0.051 0.000 1.087 24 N HN 0.347 nan 8.380 nan 0.000 0.483 25 I N 3.276 123.944 120.570 0.163 0.000 2.404 25 I HA 0.172 4.340 4.170 -0.002 0.000 0.293 25 I C 0.373 176.612 176.117 0.203 0.000 0.992 25 I CA -0.632 60.804 61.300 0.227 0.000 1.149 25 I CB 1.094 39.249 38.000 0.258 0.000 1.315 25 I HN 0.617 nan 8.210 nan 0.000 0.446 26 H N 7.498 126.577 119.070 0.014 0.000 2.508 26 H HA 0.562 5.116 4.556 -0.003 0.000 0.344 26 H C -1.534 173.728 175.328 -0.110 0.000 1.192 26 H CA -0.008 55.812 56.048 -0.381 0.000 1.290 26 H CB 1.958 31.398 29.762 -0.536 0.000 1.571 26 H HN 0.559 nan 8.280 nan 0.000 0.555 27 Y N -0.150 119.471 120.300 -1.130 0.000 2.774 27 Y HA 0.303 4.852 4.550 -0.002 0.000 0.346 27 Y C -2.142 173.409 175.900 -0.581 0.000 1.222 27 Y CA -1.332 56.429 58.100 -0.566 0.000 1.088 27 Y CB 0.369 38.680 38.460 -0.249 0.000 1.354 27 Y HN 0.516 nan 8.280 nan 0.000 0.455 28 N N 0.794 119.566 118.700 0.121 0.000 2.354 28 N HA 0.484 5.222 4.740 -0.002 0.000 0.287 28 N C -1.791 173.882 175.510 0.272 0.000 1.016 28 N CA -0.930 52.213 53.050 0.154 0.000 0.871 28 N CB 2.400 41.077 38.487 0.317 0.000 1.299 28 N HN 0.701 nan 8.380 nan 0.000 0.482 29 E N 1.315 121.657 120.200 0.237 0.000 2.277 29 E HA 0.864 5.213 4.350 -0.002 0.000 0.266 29 E C -1.631 175.060 176.600 0.151 0.000 0.901 29 E CA -1.057 55.458 56.400 0.191 0.000 0.782 29 E CB 1.554 31.392 29.700 0.231 0.000 1.228 29 E HN 0.631 nan 8.360 nan 0.000 0.424 30 A N 2.007 124.902 122.820 0.125 0.000 2.590 30 A HA 0.665 4.983 4.320 -0.002 0.000 0.296 30 A C -0.253 177.392 177.584 0.102 0.000 1.050 30 A CA -0.001 52.107 52.037 0.118 0.000 0.697 30 A CB 0.890 19.982 19.000 0.153 0.000 1.277 30 A HN 1.204 nan 8.150 nan 0.000 0.411 31 G N 1.153 110.004 108.800 0.086 0.000 2.746 31 G HA2 0.131 4.089 3.960 -0.002 0.000 0.685 31 G HA3 0.131 4.089 3.960 -0.002 0.000 0.685 31 G C -1.013 173.920 174.900 0.054 0.000 1.350 31 G CA -0.275 44.870 45.100 0.075 0.000 0.837 31 G HN 1.342 nan 8.290 nan 0.000 0.564 32 N N 0.113 118.833 118.700 0.034 0.000 2.380 32 N HA 0.832 5.571 4.740 -0.002 0.000 0.290 32 N C 0.584 176.089 175.510 -0.008 0.000 1.236 32 N CA 0.592 53.650 53.050 0.013 0.000 0.780 32 N CB 1.848 40.335 38.487 -0.000 0.000 1.438 32 N HN 2.294 nan 8.380 nan 0.000 0.491 33 G N 0.248 109.037 108.800 -0.018 0.000 2.378 33 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.198 33 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.198 33 G C -1.238 173.661 174.900 -0.001 0.000 1.223 33 G CA -0.819 44.252 45.100 -0.049 0.000 1.088 33 G HN 0.536 nan 8.290 nan 0.000 0.530 34 E N 0.379 120.588 120.200 0.016 0.000 2.437 34 E HA 0.357 4.706 4.350 -0.002 0.000 0.263 34 E C 0.004 176.709 176.600 0.175 0.000 1.030 34 E CA 0.717 57.182 56.400 0.108 0.000 0.934 34 E CB 0.375 30.234 29.700 0.265 0.000 0.943 34 E HN 0.396 nan 8.360 nan 0.000 0.444 35 T N 2.172 116.752 114.554 0.044 0.000 2.771 35 T HA 0.277 4.626 4.350 -0.002 0.000 0.291 35 T C -0.368 174.343 174.700 0.019 0.000 0.954 35 T CA -0.533 61.575 62.100 0.014 0.000 1.045 35 T CB 0.712 69.538 68.868 -0.070 0.000 0.917 35 T HN 0.108 nan 8.240 nan 0.000 0.484 36 V N 5.592 125.528 119.914 0.037 0.000 2.376 36 V HA 0.417 4.536 4.120 -0.002 0.000 0.287 36 V C -0.109 175.911 176.094 -0.124 0.000 1.015 36 V CA -0.767 61.531 62.300 -0.003 0.000 0.834 36 V CB 1.220 33.036 31.823 -0.012 0.000 1.001 36 V HN 0.809 nan 8.190 nan 0.000 0.428 37 I N 5.843 126.315 120.570 -0.164 0.000 2.304 37 I HA 0.409 4.578 4.170 -0.002 0.000 0.291 37 I C 0.003 175.952 176.117 -0.280 0.000 1.018 37 I CA -0.090 61.072 61.300 -0.230 0.000 1.260 37 I CB 1.256 39.100 38.000 -0.260 0.000 1.390 37 I HN 0.440 nan 8.210 nan 0.000 0.475 38 M N 7.464 126.836 119.600 -0.380 0.000 2.157 38 M HA 0.471 4.949 4.480 -0.002 0.000 0.354 38 M C -0.873 175.214 176.300 -0.354 0.000 1.170 38 M CA -0.420 54.508 55.300 -0.619 0.000 1.060 38 M CB 1.370 33.196 32.600 -1.289 0.000 1.615 38 M HN 0.374 nan 8.290 nan 0.000 0.460 39 L N 3.502 124.624 121.223 -0.169 0.000 2.296 39 L HA 0.458 4.796 4.340 -0.002 0.000 0.286 39 L C 0.014 176.977 176.870 0.154 0.000 1.023 39 L CA -1.100 53.707 54.840 -0.055 0.000 0.812 39 L CB 0.833 42.809 42.059 -0.138 0.000 1.223 39 L HN 0.695 nan 8.230 nan 0.000 0.421 40 H N 0.904 120.082 119.070 0.181 0.000 2.581 40 H HA 0.602 5.156 4.556 -0.002 0.000 0.369 40 H C 0.493 175.762 175.328 -0.098 0.000 1.351 40 H CA -0.329 55.745 56.048 0.043 0.000 1.434 40 H CB 0.406 30.154 29.762 -0.023 0.000 1.558 40 H HN 0.583 nan 8.280 nan 0.000 0.608 41 G N -1.514 107.309 108.800 0.038 0.000 2.553 41 G HA2 0.368 4.326 3.960 -0.002 0.000 0.278 41 G HA3 0.368 4.326 3.960 -0.002 0.000 0.278 41 G C 0.700 175.612 174.900 0.019 0.000 1.349 41 G CA -0.677 44.425 45.100 0.004 0.000 1.037 41 G HN 0.937 nan 8.290 nan 0.000 0.508 42 G N -1.167 107.694 108.800 0.103 0.000 3.502 42 G HA2 0.472 4.431 3.960 -0.002 0.000 0.267 42 G HA3 0.472 4.431 3.960 -0.002 0.000 0.267 42 G C 0.671 175.730 174.900 0.264 0.000 1.090 42 G CA 0.461 45.694 45.100 0.222 0.000 0.795 42 G HN 0.838 nan 8.290 nan 0.000 0.535 43 G N 0.443 109.283 108.800 0.067 0.000 2.539 43 G HA2 0.481 4.440 3.960 -0.002 0.000 0.258 43 G HA3 0.481 4.440 3.960 -0.002 0.000 0.258 43 G C -2.665 172.098 174.900 -0.229 0.000 1.202 43 G CA -1.091 43.923 45.100 -0.142 0.000 0.851 43 G HN -0.014 nan 8.290 nan 0.000 0.556 44 P HA 0.173 nan 4.420 nan 0.000 0.263 44 P C 0.964 178.054 177.300 -0.349 0.000 1.195 44 P CA 1.573 64.241 63.100 -0.720 0.000 0.762 44 P CB 0.947 32.091 31.700 -0.927 0.000 0.799 45 G N 2.071 110.741 108.800 -0.216 0.000 2.176 45 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.253 45 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.253 45 G C 0.550 175.375 174.900 -0.125 0.000 0.979 45 G CA -0.011 44.999 45.100 -0.149 0.000 0.641 45 G HN 0.834 nan 8.290 nan 0.000 0.530 46 A N -0.222 122.548 122.820 -0.085 0.000 2.521 46 A HA 0.708 5.027 4.320 -0.002 0.000 0.237 46 A C 1.119 178.518 177.584 -0.309 0.000 1.087 46 A CA 1.454 53.388 52.037 -0.172 0.000 0.777 46 A CB 0.456 19.402 19.000 -0.089 0.000 1.035 46 A HN 2.301 nan 8.150 nan 0.000 0.510 47 G N -1.767 106.734 108.800 -0.498 0.000 2.387 47 G HA2 0.540 4.499 3.960 -0.002 0.000 0.294 47 G HA3 0.540 4.499 3.960 -0.002 0.000 0.294 47 G C 0.507 175.372 174.900 -0.057 0.000 1.509 47 G CA 0.135 44.972 45.100 -0.438 0.000 0.806 47 G HN 1.379 nan 8.290 nan 0.000 0.546 48 G N -0.067 108.856 108.800 0.205 0.000 2.545 48 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.217 48 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.217 48 G C 1.503 176.644 174.900 0.402 0.000 1.218 48 G CA 1.754 47.088 45.100 0.390 0.000 0.787 48 G HN 0.645 nan 8.290 nan 0.000 0.571 49 W N 2.339 123.772 121.300 0.222 0.000 2.355 49 W HA -0.196 4.463 4.660 -0.001 0.000 0.309 49 W C 2.842 179.540 176.519 0.299 0.000 1.206 49 W CA 2.778 60.268 57.345 0.241 0.000 1.284 49 W CB -0.639 28.926 29.460 0.176 0.000 1.145 49 W HN 0.402 nan 8.180 nan 0.000 0.502 50 S N 0.839 116.786 115.700 0.412 0.000 2.419 50 S HA -0.243 4.226 4.470 -0.002 0.000 0.235 50 S C 1.295 176.108 174.600 0.354 0.000 1.019 50 S CA 1.685 60.092 58.200 0.345 0.000 0.982 50 S CB -0.650 62.654 63.200 0.172 0.000 0.789 50 S HN 0.262 nan 8.310 nan 0.000 0.490 51 N N -0.009 118.805 118.700 0.189 0.000 2.415 51 N HA 0.203 4.941 4.740 -0.002 0.000 0.174 51 N C 0.041 175.417 175.510 -0.223 0.000 1.048 51 N CA 0.625 53.731 53.050 0.093 0.000 0.895 51 N CB -0.079 38.290 38.487 -0.196 0.000 1.036 51 N HN 0.609 nan 8.380 nan 0.000 0.449 52 Y N -0.501 119.790 120.300 -0.014 0.000 2.706 52 Y HA 0.151 4.700 4.550 -0.002 0.000 0.255 52 Y C 0.606 176.280 175.900 -0.378 0.000 1.163 52 Y CA -0.904 57.074 58.100 -0.204 0.000 1.174 52 Y CB -0.391 37.966 38.460 -0.171 0.000 1.200 52 Y HN 0.070 nan 8.280 nan 0.000 0.544 53 Y N -1.072 118.977 120.300 -0.418 0.000 2.574 53 Y HA 0.047 4.596 4.550 -0.002 0.000 0.294 53 Y C 1.576 177.243 175.900 -0.389 0.000 1.142 53 Y CA 0.603 58.209 58.100 -0.824 0.000 1.314 53 Y CB -0.302 37.521 38.460 -1.061 0.000 0.991 53 Y HN -0.075 nan 8.280 nan 0.000 0.555 54 R N 0.088 120.200 120.500 -0.646 0.000 2.312 54 R HA 0.147 4.486 4.340 -0.002 0.000 0.205 54 R C 0.369 176.555 176.300 -0.190 0.000 0.904 54 R CA 0.691 56.526 56.100 -0.443 0.000 1.052 54 R CB 0.018 29.929 30.300 -0.648 0.000 1.014 54 R HN 0.516 nan 8.270 nan 0.000 0.503 55 N N -0.923 117.700 118.700 -0.127 0.000 2.332 55 N HA -0.045 4.694 4.740 -0.002 0.000 0.190 55 N C 1.372 176.912 175.510 0.049 0.000 1.117 55 N CA -0.001 53.075 53.050 0.043 0.000 0.883 55 N CB 0.418 38.910 38.487 0.008 0.000 1.089 55 N HN -0.139 nan 8.380 nan 0.000 0.480 56 V N 1.152 121.029 119.914 -0.061 0.000 2.287 56 V HA -0.164 3.955 4.120 -0.002 0.000 0.248 56 V C 2.013 178.174 176.094 0.112 0.000 1.053 56 V CA 2.526 64.818 62.300 -0.012 0.000 1.027 56 V CB -1.011 30.774 31.823 -0.063 0.000 0.646 56 V HN 0.369 nan 8.190 nan 0.000 0.447 57 G N -0.272 108.586 108.800 0.096 0.000 2.511 57 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.216 57 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.216 57 G C -0.111 174.876 174.900 0.144 0.000 1.218 57 G CA 1.181 46.354 45.100 0.121 0.000 0.788 57 G HN 0.532 nan 8.290 nan 0.000 0.560 58 P HA -0.103 nan 4.420 nan 0.000 0.216 58 P C 1.470 178.844 177.300 0.124 0.000 1.153 58 P CA 0.936 64.104 63.100 0.114 0.000 0.858 58 P CB -0.135 31.624 31.700 0.099 0.000 0.789 59 F N -0.534 119.437 119.950 0.035 0.000 2.146 59 F HA -0.154 4.372 4.527 -0.002 0.000 0.298 59 F C 2.308 178.202 175.800 0.156 0.000 1.096 59 F CA 1.294 59.337 58.000 0.070 0.000 1.275 59 F CB -1.549 37.449 39.000 -0.004 0.000 1.008 59 F HN -0.198 nan 8.300 nan 0.000 0.480 60 V N -1.902 118.185 119.914 0.289 0.000 2.358 60 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 60 V C 1.832 178.000 176.094 0.123 0.000 1.047 60 V CA 2.126 64.544 62.300 0.197 0.000 1.035 60 V CB -0.874 31.040 31.823 0.151 0.000 0.658 60 V HN 0.116 nan 8.190 nan 0.000 0.452 61 D N 1.910 122.370 120.400 0.099 0.000 2.149 61 D HA -0.070 4.569 4.640 -0.002 0.000 0.198 61 D C 2.141 178.448 176.300 0.011 0.000 0.990 61 D CA 1.966 55.992 54.000 0.044 0.000 0.839 61 D CB -0.545 40.276 40.800 0.035 0.000 0.948 61 D HN 0.630 nan 8.370 nan 0.000 0.460 62 A N -0.138 122.701 122.820 0.032 0.000 2.248 62 A HA 0.295 4.614 4.320 -0.002 0.000 0.210 62 A C 1.663 179.161 177.584 -0.143 0.000 1.174 62 A CA 1.242 53.274 52.037 -0.008 0.000 0.750 62 A CB -0.561 18.481 19.000 0.069 0.000 0.780 62 A HN 0.313 nan 8.150 nan 0.000 0.478 63 G N -2.636 106.094 108.800 -0.116 0.000 2.165 63 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.226 63 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.226 63 G C -0.279 174.394 174.900 -0.379 0.000 1.035 63 G CA 0.150 45.103 45.100 -0.244 0.000 0.744 63 G HN 0.467 nan 8.290 nan 0.000 0.501 64 Y N -1.030 119.287 120.300 0.029 0.000 2.509 64 Y HA 0.661 5.210 4.550 -0.002 0.000 0.341 64 Y C 0.776 176.712 175.900 0.060 0.000 1.038 64 Y CA -1.164 56.972 58.100 0.060 0.000 1.089 64 Y CB 1.373 39.905 38.460 0.121 0.000 1.241 64 Y HN 0.135 nan 8.280 nan 0.000 0.468 65 R N 2.410 123.038 120.500 0.214 0.000 2.235 65 R HA 0.486 4.824 4.340 -0.002 0.000 0.338 65 R C -1.759 174.600 176.300 0.099 0.000 1.087 65 R CA -0.265 55.903 56.100 0.113 0.000 0.948 65 R CB 0.040 30.372 30.300 0.055 0.000 1.099 65 R HN 0.544 nan 8.270 nan 0.000 0.483 66 V N 7.029 126.997 119.914 0.089 0.000 2.465 66 V HA 0.341 4.459 4.120 -0.002 0.000 0.279 66 V C 0.383 176.469 176.094 -0.014 0.000 1.045 66 V CA -0.448 61.867 62.300 0.024 0.000 0.938 66 V CB 1.465 33.307 31.823 0.031 0.000 0.986 66 V HN 0.690 nan 8.190 nan 0.000 0.467 67 I N 5.909 126.426 120.570 -0.088 0.000 2.439 67 I HA 0.355 4.524 4.170 -0.002 0.000 0.283 67 I C -0.574 175.479 176.117 -0.106 0.000 1.023 67 I CA -0.349 60.883 61.300 -0.114 0.000 1.100 67 I CB 1.632 39.482 38.000 -0.250 0.000 1.238 67 I HN 0.397 nan 8.210 nan 0.000 0.445 68 L N 7.008 128.239 121.223 0.013 0.000 2.302 68 L HA 0.373 4.712 4.340 -0.002 0.000 0.285 68 L C 0.357 177.310 176.870 0.137 0.000 1.090 68 L CA -0.287 54.592 54.840 0.064 0.000 0.866 68 L CB 0.217 42.394 42.059 0.198 0.000 1.244 68 L HN 0.535 nan 8.230 nan 0.000 0.435 69 K N 2.172 122.616 120.400 0.074 0.000 2.218 69 K HA 0.193 4.511 4.320 -0.002 0.000 0.276 69 K C -0.811 175.942 176.600 0.255 0.000 1.022 69 K CA -0.645 55.713 56.287 0.119 0.000 0.946 69 K CB 1.054 33.546 32.500 -0.014 0.000 1.000 69 K HN 0.346 nan 8.250 nan 0.000 0.468 70 D N 2.134 122.713 120.400 0.298 0.000 2.329 70 D HA 0.151 4.789 4.640 -0.002 0.000 0.232 70 D C -0.528 176.009 176.300 0.395 0.000 1.088 70 D CA -0.035 54.215 54.000 0.416 0.000 0.835 70 D CB 1.613 42.620 40.800 0.346 0.000 1.078 70 D HN 0.357 nan 8.370 nan 0.000 0.495 71 S N 2.535 118.505 115.700 0.450 0.000 2.584 71 S HA 0.192 4.661 4.470 -0.002 0.000 0.270 71 S C -2.210 172.681 174.600 0.484 0.000 1.346 71 S CA -0.849 57.513 58.200 0.269 0.000 1.018 71 S CB 0.430 63.623 63.200 -0.011 0.000 0.899 71 S HN 0.283 nan 8.310 nan 0.000 0.542 72 P HA 0.146 nan 4.420 nan 0.000 0.265 72 P C 0.692 178.354 177.300 0.603 0.000 1.193 72 P CA 1.004 64.501 63.100 0.662 0.000 0.765 72 P CB 0.174 32.224 31.700 0.582 0.000 0.823 73 G N 0.998 110.112 108.800 0.523 0.000 2.143 73 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.249 73 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.249 73 G C -0.277 174.400 174.900 -0.372 0.000 0.981 73 G CA -0.481 44.789 45.100 0.284 0.000 0.665 73 G HN 0.399 nan 8.290 nan 0.000 0.528 74 F N -0.680 119.125 119.950 -0.241 0.000 2.576 74 F HA 0.626 5.152 4.527 -0.003 0.000 0.313 74 F C 0.868 176.482 175.800 -0.311 0.000 1.078 74 F CA -0.159 57.633 58.000 -0.347 0.000 0.921 74 F CB 1.740 40.755 39.000 0.026 0.000 1.232 74 F HN 0.187 nan 8.300 nan 0.000 0.459 75 N N 1.199 119.817 118.700 -0.137 0.000 1.156 75 N HA -0.332 4.407 4.740 -0.002 0.000 0.125 75 N C 0.685 176.227 175.510 0.053 0.000 0.726 75 N CA 2.276 55.311 53.050 -0.026 0.000 0.887 75 N CB -0.327 38.153 38.487 -0.011 0.000 1.163 75 N HN 0.723 nan 8.380 nan 0.000 0.564 76 K N -0.270 120.119 120.400 -0.017 0.000 2.487 76 K HA 0.195 4.514 4.320 -0.002 0.000 0.192 76 K C 0.003 176.710 176.600 0.179 0.000 1.027 76 K CA 0.198 56.483 56.287 -0.005 0.000 1.054 76 K CB 0.039 32.279 32.500 -0.434 0.000 0.824 76 K HN 0.230 nan 8.250 nan 0.000 0.510 77 S N 1.511 117.335 115.700 0.206 0.000 2.603 77 S HA 0.067 4.536 4.470 -0.002 0.000 0.268 77 S C -0.100 174.614 174.600 0.190 0.000 1.317 77 S CA -0.699 57.633 58.200 0.221 0.000 1.012 77 S CB 0.730 64.114 63.200 0.306 0.000 0.926 77 S HN 0.118 nan 8.310 nan 0.000 0.539 78 D N 1.632 121.984 120.400 -0.080 0.000 2.419 78 D HA 0.309 4.947 4.640 -0.002 0.000 0.236 78 D C 0.418 176.914 176.300 0.326 0.000 1.165 78 D CA 0.151 54.088 54.000 -0.106 0.000 0.882 78 D CB 0.388 40.779 40.800 -0.682 0.000 1.201 78 D HN 0.578 nan 8.370 nan 0.000 0.443 79 A N 0.977 123.985 122.820 0.314 0.000 2.386 79 A HA 0.494 4.812 4.320 -0.002 0.000 0.246 79 A C -0.058 177.775 177.584 0.414 0.000 1.089 79 A CA -0.245 52.012 52.037 0.367 0.000 0.790 79 A CB 0.786 19.832 19.000 0.077 0.000 1.042 79 A HN 0.410 nan 8.150 nan 0.000 0.497 80 V N 0.763 120.864 119.914 0.312 0.000 3.174 80 V HA 0.465 4.583 4.120 -0.002 0.000 0.280 80 V C -1.564 174.588 176.094 0.096 0.000 1.554 80 V CA -0.494 61.915 62.300 0.183 0.000 1.016 80 V CB 2.107 34.004 31.823 0.122 0.000 1.197 80 V HN 0.940 nan 8.190 nan 0.000 0.453 81 V N 6.519 126.443 119.914 0.017 0.000 2.409 81 V HA 0.577 4.696 4.120 -0.002 0.000 0.291 81 V C 0.061 176.128 176.094 -0.046 0.000 1.020 81 V CA -0.397 61.901 62.300 -0.003 0.000 0.848 81 V CB 1.632 33.454 31.823 -0.003 0.000 0.990 81 V HN 0.849 nan 8.190 nan 0.000 0.430 82 M N 3.191 122.767 119.600 -0.040 0.000 2.363 82 M HA 0.434 4.912 4.480 -0.002 0.000 0.343 82 M C 0.418 176.696 176.300 -0.038 0.000 1.165 82 M CA -0.480 54.788 55.300 -0.053 0.000 1.046 82 M CB 1.633 34.211 32.600 -0.036 0.000 1.648 82 M HN 0.553 nan 8.290 nan 0.000 0.452 83 D N 1.282 121.659 120.400 -0.039 0.000 2.379 83 D HA 0.132 4.771 4.640 -0.002 0.000 0.208 83 D C -0.262 176.034 176.300 -0.008 0.000 1.065 83 D CA 0.642 54.630 54.000 -0.020 0.000 0.848 83 D CB 0.714 41.500 40.800 -0.024 0.000 0.949 83 D HN 0.632 nan 8.370 nan 0.000 0.509 84 E N -0.227 119.962 120.200 -0.019 0.000 2.320 84 E HA 0.264 4.613 4.350 -0.002 0.000 0.264 84 E C -0.603 175.968 176.600 -0.048 0.000 0.923 84 E CA -0.960 55.428 56.400 -0.019 0.000 0.796 84 E CB 1.354 31.038 29.700 -0.026 0.000 1.262 84 E HN 0.047 nan 8.360 nan 0.000 0.428 85 Q N 1.433 121.187 119.800 -0.077 0.000 2.269 85 Q HA -0.036 4.302 4.340 -0.002 0.000 0.300 85 Q C 0.363 176.076 176.000 -0.478 0.000 1.070 85 Q CA 0.521 56.152 55.803 -0.285 0.000 0.957 85 Q CB 0.530 29.086 28.738 -0.303 0.000 1.131 85 Q HN 0.431 nan 8.270 nan 0.000 0.377 86 R N 3.020 123.128 120.500 -0.653 0.000 2.139 86 R HA -0.205 4.134 4.340 -0.002 0.000 0.243 86 R C 2.099 178.087 176.300 -0.521 0.000 1.145 86 R CA 1.412 57.219 56.100 -0.487 0.000 0.976 86 R CB -0.756 29.338 30.300 -0.343 0.000 0.866 86 R HN 0.944 nan 8.270 nan 0.000 0.449 87 G N 1.807 110.099 108.800 -0.847 0.000 2.491 87 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.218 87 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.218 87 G C 1.340 176.125 174.900 -0.191 0.000 1.180 87 G CA 0.708 45.547 45.100 -0.435 0.000 0.774 87 G HN 0.209 nan 8.290 nan 0.000 0.562 88 L N 0.669 121.784 121.223 -0.180 0.000 2.017 88 L HA -0.000 4.338 4.340 -0.002 0.000 0.208 88 L C 2.989 179.866 176.870 0.012 0.000 1.073 88 L CA 1.469 56.275 54.840 -0.056 0.000 0.745 88 L CB -0.540 41.483 42.059 -0.061 0.000 0.894 88 L HN 0.098 nan 8.230 nan 0.000 0.432 89 V N 0.205 120.115 119.914 -0.007 0.000 2.295 89 V HA -0.281 3.837 4.120 -0.002 0.000 0.246 89 V C 2.364 178.524 176.094 0.110 0.000 1.049 89 V CA 1.889 64.254 62.300 0.108 0.000 1.024 89 V CB -0.997 30.888 31.823 0.103 0.000 0.648 89 V HN 0.490 nan 8.190 nan 0.000 0.447 90 N N 0.618 119.337 118.700 0.031 0.000 2.149 90 N HA -0.127 4.612 4.740 -0.002 0.000 0.188 90 N C 1.810 177.312 175.510 -0.014 0.000 1.019 90 N CA 1.628 54.679 53.050 0.001 0.000 0.857 90 N CB -0.552 37.907 38.487 -0.047 0.000 0.997 90 N HN 0.508 nan 8.380 nan 0.000 0.426 91 A N 0.952 123.810 122.820 0.063 0.000 1.930 91 A HA -0.073 4.245 4.320 -0.002 0.000 0.217 91 A C 2.186 179.890 177.584 0.201 0.000 1.175 91 A CA 1.066 53.231 52.037 0.212 0.000 0.627 91 A CB -0.311 18.898 19.000 0.350 0.000 0.815 91 A HN 0.226 nan 8.150 nan 0.000 0.443 92 R N -0.472 120.102 120.500 0.122 0.000 2.092 92 R HA -0.035 4.304 4.340 -0.002 0.000 0.231 92 R C 2.381 178.516 176.300 -0.275 0.000 1.119 92 R CA 1.115 57.226 56.100 0.019 0.000 0.970 92 R CB -0.403 29.958 30.300 0.103 0.000 0.864 92 R HN 0.499 nan 8.270 nan 0.000 0.440 93 A N 0.627 123.187 122.820 -0.434 0.000 1.969 93 A HA -0.072 4.247 4.320 -0.002 0.000 0.218 93 A C 2.287 179.694 177.584 -0.296 0.000 1.169 93 A CA 1.063 52.738 52.037 -0.604 0.000 0.635 93 A CB -0.276 18.416 19.000 -0.514 0.000 0.810 93 A HN 0.096 nan 8.150 nan 0.000 0.445 94 V N 0.420 120.205 119.914 -0.216 0.000 2.307 94 V HA -0.259 3.859 4.120 -0.002 0.000 0.245 94 V C 2.515 178.464 176.094 -0.242 0.000 1.045 94 V CA 2.291 64.441 62.300 -0.250 0.000 1.024 94 V CB -0.692 30.914 31.823 -0.361 0.000 0.651 94 V HN 0.707 nan 8.190 nan 0.000 0.449 95 K N 0.550 120.840 120.400 -0.183 0.000 2.032 95 K HA -0.184 4.135 4.320 -0.002 0.000 0.209 95 K C 2.164 178.657 176.600 -0.179 0.000 1.048 95 K CA 1.893 58.060 56.287 -0.199 0.000 0.927 95 K CB -0.699 31.481 32.500 -0.534 0.000 0.712 95 K HN 0.476 nan 8.250 nan 0.000 0.441 96 G N 1.806 110.494 108.800 -0.187 0.000 2.440 96 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.218 96 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.218 96 G C 1.494 176.342 174.900 -0.087 0.000 1.154 96 G CA 0.878 45.903 45.100 -0.125 0.000 0.767 96 G HN 0.383 nan 8.290 nan 0.000 0.552 97 L N -0.194 120.963 121.223 -0.111 0.000 2.141 97 L HA 0.081 4.419 4.340 -0.002 0.000 0.209 97 L C 2.738 179.537 176.870 -0.118 0.000 1.094 97 L CA 1.150 55.936 54.840 -0.091 0.000 0.763 97 L CB -0.090 41.895 42.059 -0.125 0.000 0.908 97 L HN 0.228 nan 8.230 nan 0.000 0.437 98 M N -1.129 118.388 119.600 -0.138 0.000 2.447 98 M HA -0.078 4.400 4.480 -0.002 0.000 0.264 98 M C 1.221 177.475 176.300 -0.076 0.000 1.095 98 M CA 0.722 55.948 55.300 -0.123 0.000 1.125 98 M CB -0.265 32.257 32.600 -0.131 0.000 1.389 98 M HN 0.173 nan 8.290 nan 0.000 0.459 99 D N 1.074 121.436 120.400 -0.064 0.000 2.149 99 D HA 0.027 4.666 4.640 -0.002 0.000 0.206 99 D C 2.083 178.372 176.300 -0.017 0.000 0.967 99 D CA 1.304 55.282 54.000 -0.037 0.000 0.848 99 D CB -0.075 40.703 40.800 -0.036 0.000 0.998 99 D HN 0.252 nan 8.370 nan 0.000 0.474 100 A N 0.117 122.932 122.820 -0.009 0.000 2.015 100 A HA -0.078 4.240 4.320 -0.002 0.000 0.219 100 A C 1.814 179.406 177.584 0.013 0.000 1.163 100 A CA 0.879 52.926 52.037 0.017 0.000 0.646 100 A CB -0.276 18.749 19.000 0.042 0.000 0.806 100 A HN 0.164 nan 8.150 nan 0.000 0.448 101 L N -0.357 120.859 121.223 -0.012 0.000 2.607 101 L HA 0.162 4.500 4.340 -0.002 0.000 0.228 101 L C -0.340 176.514 176.870 -0.028 0.000 1.123 101 L CA 0.346 55.174 54.840 -0.021 0.000 0.890 101 L CB -0.502 41.514 42.059 -0.072 0.000 1.103 101 L HN 0.358 nan 8.230 nan 0.000 0.468 102 D N 1.248 121.633 120.400 -0.025 0.000 3.133 102 D HA -0.201 4.437 4.640 -0.002 0.000 0.239 102 D C -0.282 175.998 176.300 -0.034 0.000 1.136 102 D CA 0.725 54.712 54.000 -0.022 0.000 0.898 102 D CB -0.648 40.146 40.800 -0.011 0.000 0.959 102 D HN 0.197 nan 8.370 nan 0.000 0.415 103 I N 1.246 121.789 120.570 -0.044 0.000 2.503 103 I HA 0.059 4.228 4.170 -0.002 0.000 0.282 103 I C 1.064 177.159 176.117 -0.037 0.000 1.059 103 I CA -0.650 60.619 61.300 -0.053 0.000 1.081 103 I CB 1.867 39.816 38.000 -0.085 0.000 1.210 103 I HN -0.107 nan 8.210 nan 0.000 0.450 104 D N 4.779 125.164 120.400 -0.026 0.000 2.137 104 D HA 0.016 4.655 4.640 -0.002 0.000 0.202 104 D C 0.589 176.891 176.300 0.003 0.000 0.970 104 D CA 1.532 55.527 54.000 -0.008 0.000 0.837 104 D CB 0.600 41.395 40.800 -0.008 0.000 0.981 104 D HN 0.237 nan 8.370 nan 0.000 0.475 105 R N -0.219 120.265 120.500 -0.027 0.000 2.670 105 R HA 0.792 5.130 4.340 -0.002 0.000 0.289 105 R C -1.113 175.123 176.300 -0.106 0.000 0.965 105 R CA -0.826 55.249 56.100 -0.043 0.000 0.899 105 R CB 2.091 32.349 30.300 -0.069 0.000 1.173 105 R HN 0.066 nan 8.270 nan 0.000 0.456 106 A N 2.151 124.903 122.820 -0.114 0.000 2.547 106 A HA 0.474 4.793 4.320 -0.002 0.000 0.297 106 A C -1.320 176.176 177.584 -0.147 0.000 1.056 106 A CA -0.798 51.134 52.037 -0.176 0.000 0.688 106 A CB 1.239 20.135 19.000 -0.174 0.000 1.282 106 A HN 0.657 nan 8.150 nan 0.000 0.400 107 H N 1.589 120.644 119.070 -0.026 0.000 2.548 107 H HA 0.494 5.048 4.556 -0.002 0.000 0.331 107 H C -0.562 174.727 175.328 -0.065 0.000 1.093 107 H CA 0.007 56.046 56.048 -0.015 0.000 1.367 107 H CB 1.098 30.842 29.762 -0.031 0.000 1.455 107 H HN 0.490 nan 8.280 nan 0.000 0.519 108 L N 3.115 124.398 121.223 0.100 0.000 2.329 108 L HA 0.410 4.748 4.340 -0.002 0.000 0.279 108 L C -0.261 176.620 176.870 0.019 0.000 1.014 108 L CA -0.972 53.864 54.840 -0.007 0.000 0.814 108 L CB 1.911 43.958 42.059 -0.020 0.000 1.257 108 L HN 0.209 nan 8.230 nan 0.000 0.424 109 V N 1.838 121.715 119.914 -0.061 0.000 2.409 109 V HA 0.705 4.824 4.120 -0.002 0.000 0.290 109 V C 0.160 176.247 176.094 -0.012 0.000 1.017 109 V CA -0.401 61.885 62.300 -0.024 0.000 0.841 109 V CB 1.653 33.384 31.823 -0.153 0.000 1.003 109 V HN 0.904 nan 8.190 nan 0.000 0.426 110 G N 3.090 111.943 108.800 0.087 0.000 2.687 110 G HA2 0.527 4.486 3.960 -0.002 0.000 0.301 110 G HA3 0.527 4.486 3.960 -0.002 0.000 0.301 110 G C -1.269 173.691 174.900 0.100 0.000 1.416 110 G CA -0.708 44.449 45.100 0.096 0.000 1.005 110 G HN 0.649 nan 8.290 nan 0.000 0.509 111 N N 1.747 120.500 118.700 0.088 0.000 2.399 111 N HA 0.480 5.218 4.740 -0.002 0.000 0.295 111 N C 1.079 176.567 175.510 -0.037 0.000 1.048 111 N CA 0.307 53.330 53.050 -0.045 0.000 0.886 111 N CB 1.492 39.888 38.487 -0.152 0.000 1.185 111 N HN 0.701 nan 8.380 nan 0.000 0.487 112 S N 3.216 118.902 115.700 -0.024 0.000 4.150 112 S HA -0.395 4.074 4.470 -0.002 0.000 0.551 112 S C 1.300 176.029 174.600 0.214 0.000 1.874 112 S CA 1.853 60.148 58.200 0.158 0.000 4.241 112 S CB -1.386 61.951 63.200 0.228 0.000 0.292 112 S HN 0.817 nan 8.310 nan 0.000 0.469 113 M N 1.486 121.230 119.600 0.241 0.000 2.202 113 M HA 0.003 4.481 4.480 -0.002 0.000 0.262 113 M C 1.997 178.355 176.300 0.097 0.000 1.063 113 M CA 2.525 58.003 55.300 0.297 0.000 1.097 113 M CB -1.012 31.749 32.600 0.269 0.000 1.382 113 M HN 0.667 nan 8.290 nan 0.000 0.413 114 G N -0.788 108.013 108.800 0.002 0.000 2.432 114 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.219 114 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.219 114 G C 1.375 176.291 174.900 0.026 0.000 1.135 114 G CA 0.776 45.848 45.100 -0.047 0.000 0.767 114 G HN 0.615 nan 8.290 nan 0.000 0.550 115 G N 0.937 109.781 108.800 0.074 0.000 2.408 115 G HA2 0.110 4.068 3.960 -0.002 0.000 0.217 115 G HA3 0.110 4.068 3.960 -0.002 0.000 0.217 115 G C 2.010 176.986 174.900 0.128 0.000 1.150 115 G CA 1.381 46.542 45.100 0.100 0.000 0.776 115 G HN 0.591 nan 8.290 nan 0.000 0.542 116 A N 0.487 123.404 122.820 0.161 0.000 1.902 116 A HA -0.006 4.313 4.320 -0.002 0.000 0.217 116 A C 2.528 180.154 177.584 0.070 0.000 1.181 116 A CA 2.409 54.544 52.037 0.164 0.000 0.623 116 A CB -0.952 18.205 19.000 0.262 0.000 0.818 116 A HN 0.280 nan 8.150 nan 0.000 0.443 117 T N 0.462 115.033 114.554 0.028 0.000 2.684 117 T HA -0.071 4.278 4.350 -0.002 0.000 0.267 117 T C 2.237 176.986 174.700 0.082 0.000 1.036 117 T CA 1.753 63.858 62.100 0.008 0.000 1.148 117 T CB -0.522 68.316 68.868 -0.049 0.000 0.863 117 T HN 0.607 nan 8.240 nan 0.000 0.436 118 A N 1.152 124.020 122.820 0.078 0.000 1.908 118 A HA -0.011 4.308 4.320 -0.002 0.000 0.218 118 A C 2.336 180.031 177.584 0.185 0.000 1.181 118 A CA 1.254 53.366 52.037 0.125 0.000 0.627 118 A CB -0.889 18.168 19.000 0.095 0.000 0.818 118 A HN 0.476 nan 8.150 nan 0.000 0.445 119 L N -0.357 120.953 121.223 0.145 0.000 2.046 119 L HA -0.203 4.135 4.340 -0.002 0.000 0.208 119 L C 2.437 179.376 176.870 0.116 0.000 1.077 119 L CA 1.305 56.225 54.840 0.133 0.000 0.747 119 L CB -0.608 41.524 42.059 0.123 0.000 0.896 119 L HN 0.465 nan 8.230 nan 0.000 0.432 120 N N -0.285 118.480 118.700 0.108 0.000 2.142 120 N HA -0.208 4.530 4.740 -0.002 0.000 0.186 120 N C 1.861 177.437 175.510 0.110 0.000 1.023 120 N CA 1.369 54.463 53.050 0.073 0.000 0.852 120 N CB -0.169 38.346 38.487 0.048 0.000 0.998 120 N HN 0.200 nan 8.380 nan 0.000 0.424 121 F N 2.095 122.095 119.950 0.083 0.000 2.134 121 F HA -0.092 4.433 4.527 -0.002 0.000 0.299 121 F C 2.332 178.223 175.800 0.151 0.000 1.097 121 F CA 1.251 59.365 58.000 0.189 0.000 1.264 121 F CB -0.287 38.797 39.000 0.140 0.000 1.001 121 F HN -0.028 nan 8.300 nan 0.000 0.479 122 A N 0.178 123.098 122.820 0.166 0.000 2.015 122 A HA -0.079 4.240 4.320 -0.002 0.000 0.219 122 A C 2.234 179.786 177.584 -0.054 0.000 1.163 122 A CA 1.581 53.657 52.037 0.065 0.000 0.646 122 A CB -0.962 18.123 19.000 0.142 0.000 0.806 122 A HN 0.501 nan 8.150 nan 0.000 0.448 123 L N -1.023 120.160 121.223 -0.065 0.000 2.095 123 L HA -0.061 4.277 4.340 -0.002 0.000 0.204 123 L C 2.537 179.270 176.870 -0.230 0.000 1.080 123 L CA 0.866 55.643 54.840 -0.105 0.000 0.759 123 L CB -0.366 41.654 42.059 -0.064 0.000 0.914 123 L HN 0.277 nan 8.230 nan 0.000 0.439 124 E N -0.168 119.797 120.200 -0.390 0.000 2.060 124 E HA -0.057 4.291 4.350 -0.002 0.000 0.189 124 E C 0.051 176.086 176.600 -0.941 0.000 0.974 124 E CA 1.094 57.041 56.400 -0.754 0.000 0.808 124 E CB 0.044 29.062 29.700 -1.137 0.000 0.768 124 E HN 0.453 nan 8.360 nan 0.000 0.453 125 Y N 0.850 120.877 120.300 -0.456 0.000 2.747 125 Y HA 0.267 4.816 4.550 -0.002 0.000 0.362 125 Y C -1.724 173.895 175.900 -0.469 0.000 1.026 125 Y CA -2.197 55.597 58.100 -0.509 0.000 1.135 125 Y CB 0.897 38.911 38.460 -0.743 0.000 1.175 125 Y HN -0.005 nan 8.280 nan 0.000 0.643 126 P HA -0.128 nan 4.420 nan 0.000 0.222 126 P C 0.234 177.523 177.300 -0.018 0.000 1.147 126 P CA 1.364 64.420 63.100 -0.074 0.000 0.790 126 P CB 0.565 32.233 31.700 -0.054 0.000 0.780 127 D N -0.440 119.950 120.400 -0.017 0.000 2.340 127 D HA 0.031 4.670 4.640 -0.002 0.000 0.220 127 D C 1.397 177.721 176.300 0.039 0.000 1.039 127 D CA 0.303 54.312 54.000 0.014 0.000 0.866 127 D CB 0.209 41.015 40.800 0.011 0.000 0.913 127 D HN 0.196 nan 8.370 nan 0.000 0.523 128 R N 0.236 120.770 120.500 0.056 0.000 2.508 128 R HA 0.322 4.660 4.340 -0.002 0.000 0.300 128 R C 0.467 176.954 176.300 0.312 0.000 0.970 128 R CA -0.225 55.969 56.100 0.156 0.000 1.102 128 R CB 1.331 31.753 30.300 0.202 0.000 1.246 128 R HN 0.201 nan 8.270 nan 0.000 0.539 129 I N -0.317 120.414 120.570 0.268 0.000 2.530 129 I HA 0.439 4.607 4.170 -0.002 0.000 0.297 129 I C 0.515 176.730 176.117 0.163 0.000 1.011 129 I CA -0.595 60.894 61.300 0.314 0.000 1.107 129 I CB 1.987 40.242 38.000 0.426 0.000 1.285 129 I HN 0.087 nan 8.210 nan 0.000 0.436 130 G N 6.242 115.118 108.800 0.127 0.000 2.722 130 G HA2 0.234 4.193 3.960 -0.002 0.000 0.201 130 G HA3 0.234 4.193 3.960 -0.002 0.000 0.201 130 G C -0.247 174.830 174.900 0.294 0.000 1.926 130 G CA -0.209 44.981 45.100 0.149 0.000 0.872 130 G HN 0.534 nan 8.290 nan 0.000 0.581 131 K N -0.411 120.295 120.400 0.510 0.000 2.098 131 K HA 0.565 4.884 4.320 -0.002 0.000 0.258 131 K C -1.455 175.334 176.600 0.314 0.000 0.973 131 K CA -0.638 55.832 56.287 0.305 0.000 0.898 131 K CB 2.144 34.691 32.500 0.077 0.000 1.057 131 K HN 0.159 nan 8.250 nan 0.000 0.447 132 L N 3.737 125.151 121.223 0.319 0.000 2.305 132 L HA 0.467 4.805 4.340 -0.002 0.000 0.284 132 L C -1.354 175.655 176.870 0.231 0.000 1.013 132 L CA -0.216 54.773 54.840 0.250 0.000 0.819 132 L CB 0.841 43.028 42.059 0.213 0.000 1.227 132 L HN 0.504 nan 8.230 nan 0.000 0.417 133 I N 6.349 127.029 120.570 0.184 0.000 2.389 133 I HA 0.411 4.579 4.170 -0.002 0.000 0.288 133 I C -0.885 175.335 176.117 0.172 0.000 0.999 133 I CA -0.349 61.051 61.300 0.167 0.000 1.129 133 I CB 1.449 39.544 38.000 0.158 0.000 1.288 133 I HN 0.430 nan 8.210 nan 0.000 0.444 134 L N 7.352 128.676 121.223 0.168 0.000 2.341 134 L HA 0.619 4.957 4.340 -0.002 0.000 0.278 134 L C -0.370 176.579 176.870 0.132 0.000 1.005 134 L CA -0.702 54.223 54.840 0.142 0.000 0.818 134 L CB 1.660 43.801 42.059 0.138 0.000 1.259 134 L HN 0.549 nan 8.230 nan 0.000 0.418 135 M N 1.596 121.230 119.600 0.057 0.000 1.999 135 M HA 0.463 4.941 4.480 -0.002 0.000 0.299 135 M C 0.425 176.532 176.300 -0.321 0.000 0.900 135 M CA -0.471 54.798 55.300 -0.050 0.000 0.904 135 M CB 1.071 33.676 32.600 0.009 0.000 1.477 135 M HN 0.770 nan 8.290 nan 0.000 0.403 136 G N 3.908 112.257 108.800 -0.751 0.000 2.350 136 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.298 136 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.298 136 G C -2.540 172.109 174.900 -0.419 0.000 1.037 136 G CA -0.574 43.800 45.100 -1.209 0.000 1.074 136 G HN 0.571 nan 8.290 nan 0.000 0.511 137 P HA 0.348 nan 4.420 nan 0.000 0.269 137 P C 0.940 178.399 177.300 0.266 0.000 1.209 137 P CA 0.827 63.988 63.100 0.102 0.000 0.776 137 P CB 1.028 32.823 31.700 0.159 0.000 0.876 138 G N 0.446 109.438 108.800 0.319 0.000 2.557 138 G HA2 0.488 4.446 3.960 -0.002 0.000 0.302 138 G HA3 0.488 4.446 3.960 -0.002 0.000 0.302 138 G C 0.346 175.496 174.900 0.418 0.000 1.311 138 G CA -0.568 44.758 45.100 0.377 0.000 1.030 138 G HN 0.757 nan 8.290 nan 0.000 0.509 139 G N -1.614 107.410 108.800 0.374 0.000 2.367 139 G HA2 -0.148 3.810 3.960 -0.002 0.000 0.295 139 G HA3 -0.148 3.810 3.960 -0.002 0.000 0.295 139 G C 0.255 175.322 174.900 0.277 0.000 1.019 139 G CA 0.426 45.771 45.100 0.407 0.000 1.224 139 G HN 0.797 nan 8.290 nan 0.000 0.510 140 L N -0.023 121.301 121.223 0.168 0.000 3.358 140 L HA 0.484 4.823 4.340 -0.002 0.000 0.301 140 L C 1.497 178.295 176.870 -0.121 0.000 1.276 140 L CA 0.098 54.895 54.840 -0.070 0.000 1.028 140 L CB -0.032 41.810 42.059 -0.362 0.000 1.421 140 L HN 1.295 nan 8.230 nan 0.000 0.604 141 G N 1.621 110.475 108.800 0.090 0.000 2.642 141 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.231 141 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.231 141 G C -2.704 172.334 174.900 0.230 0.000 1.338 141 G CA -0.652 44.518 45.100 0.117 0.000 0.883 141 G HN 0.098 nan 8.290 nan 0.000 0.570 142 P HA 0.451 nan 4.420 nan 0.000 0.274 142 P C -0.082 177.361 177.300 0.238 0.000 1.237 142 P CA 0.379 63.571 63.100 0.155 0.000 0.793 142 P CB 1.545 33.284 31.700 0.064 0.000 0.977 143 S N 1.177 116.928 115.700 0.085 0.000 2.616 143 S HA 0.311 4.779 4.470 -0.002 0.000 0.277 143 S C 1.263 175.833 174.600 -0.049 0.000 1.234 143 S CA -0.708 57.488 58.200 -0.006 0.000 1.028 143 S CB 0.112 63.252 63.200 -0.099 0.000 0.988 143 S HN 0.244 nan 8.310 nan 0.000 0.522 144 M N 3.075 122.607 119.600 -0.114 0.000 2.556 144 M HA 0.213 4.692 4.480 -0.002 0.000 0.245 144 M C -0.144 175.644 176.300 -0.852 0.000 1.128 144 M CA 0.917 55.945 55.300 -0.453 0.000 1.069 144 M CB -0.961 31.305 32.600 -0.557 0.000 1.469 144 M HN 0.754 nan 8.290 nan 0.000 0.494 145 F N -0.967 118.961 119.950 -0.037 0.000 2.767 145 F HA 0.392 4.917 4.527 -0.002 0.000 0.329 145 F C 1.073 176.852 175.800 -0.035 0.000 0.912 145 F CA -0.565 57.414 58.000 -0.035 0.000 1.115 145 F CB -0.204 38.771 39.000 -0.041 0.000 0.936 145 F HN -0.139 nan 8.300 nan 0.000 0.624 146 A N 2.112 125.003 122.820 0.118 0.000 2.320 146 A HA 0.599 4.917 4.320 -0.002 0.000 0.287 146 A C -2.426 175.169 177.584 0.018 0.000 1.181 146 A CA -1.347 50.724 52.037 0.057 0.000 0.831 146 A CB -0.409 18.610 19.000 0.031 0.000 1.102 146 A HN -0.092 nan 8.150 nan 0.000 0.513 147 P HA 0.302 nan 4.420 nan 0.000 0.269 147 P C -0.417 176.879 177.300 -0.007 0.000 1.209 147 P CA 0.383 63.482 63.100 -0.001 0.000 0.776 147 P CB 0.533 32.233 31.700 -0.000 0.000 0.876 148 M N 2.546 122.140 119.600 -0.011 0.000 2.591 148 M HA 0.423 4.902 4.480 -0.002 0.000 0.306 148 M C -2.108 174.177 176.300 -0.026 0.000 1.190 148 M CA -1.920 53.372 55.300 -0.014 0.000 0.889 148 M CB 1.661 34.260 32.600 -0.002 0.000 1.728 148 M HN 0.280 nan 8.290 nan 0.000 0.458 149 P HA 0.215 nan 4.420 nan 0.000 0.268 149 P C -1.012 176.268 177.300 -0.033 0.000 1.205 149 P CA 0.079 63.160 63.100 -0.031 0.000 0.771 149 P CB 0.631 32.302 31.700 -0.048 0.000 0.858 150 M N 1.043 120.624 119.600 -0.032 0.000 2.232 150 M HA 0.000 4.479 4.480 -0.002 0.000 0.321 150 M C 1.870 178.098 176.300 -0.119 0.000 1.101 150 M CA 0.167 55.432 55.300 -0.058 0.000 1.181 150 M CB 0.307 32.880 32.600 -0.044 0.000 1.432 150 M HN 0.552 nan 8.290 nan 0.000 0.457 151 E N 1.618 121.740 120.200 -0.129 0.000 2.086 151 E HA -0.243 4.106 4.350 -0.002 0.000 0.205 151 E C 1.688 178.081 176.600 -0.345 0.000 1.027 151 E CA 2.056 58.355 56.400 -0.169 0.000 0.830 151 E CB -0.181 29.449 29.700 -0.117 0.000 0.751 151 E HN 1.004 nan 8.360 nan 0.000 0.456 152 G N 0.880 109.268 108.800 -0.686 0.000 2.422 152 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.218 152 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.218 152 G C 1.502 175.863 174.900 -0.899 0.000 1.146 152 G CA 0.650 44.758 45.100 -1.654 0.000 0.769 152 G HN 0.190 nan 8.290 nan 0.000 0.547 153 I N 0.938 121.274 120.570 -0.390 0.000 2.252 153 I HA -0.081 4.088 4.170 -0.002 0.000 0.245 153 I C 2.563 178.752 176.117 0.120 0.000 1.102 153 I CA 1.120 62.418 61.300 -0.005 0.000 1.385 153 I CB -0.868 37.186 38.000 0.089 0.000 1.064 153 I HN 0.223 nan 8.210 nan 0.000 0.414 154 K N 0.586 120.988 120.400 0.005 0.000 2.057 154 K HA -0.120 4.199 4.320 -0.002 0.000 0.207 154 K C 2.179 178.814 176.600 0.059 0.000 1.049 154 K CA 1.116 57.431 56.287 0.047 0.000 0.931 154 K CB -0.172 32.316 32.500 -0.020 0.000 0.714 154 K HN 0.277 nan 8.250 nan 0.000 0.440 155 L N 0.937 122.138 121.223 -0.037 0.000 2.156 155 L HA -0.122 4.216 4.340 -0.002 0.000 0.208 155 L C 2.413 179.289 176.870 0.010 0.000 1.095 155 L CA 0.458 55.280 54.840 -0.029 0.000 0.770 155 L CB -0.263 41.747 42.059 -0.081 0.000 0.914 155 L HN 0.210 nan 8.230 nan 0.000 0.439 156 L N -0.859 120.382 121.223 0.029 0.000 1.994 156 L HA -0.239 4.099 4.340 -0.002 0.000 0.208 156 L C 2.440 179.351 176.870 0.068 0.000 1.071 156 L CA 1.727 56.582 54.840 0.025 0.000 0.745 156 L CB -0.271 41.824 42.059 0.059 0.000 0.892 156 L HN 0.018 nan 8.230 nan 0.000 0.431 157 F N 0.389 120.433 119.950 0.157 0.000 2.171 157 F HA -0.206 4.320 4.527 -0.002 0.000 0.300 157 F C 2.626 178.517 175.800 0.151 0.000 1.090 157 F CA 1.825 59.949 58.000 0.207 0.000 1.293 157 F CB -0.353 38.727 39.000 0.134 0.000 1.013 157 F HN 0.084 nan 8.300 nan 0.000 0.486 158 K N 0.391 120.939 120.400 0.246 0.000 2.063 158 K HA -0.225 4.094 4.320 -0.002 0.000 0.208 158 K C 2.096 178.754 176.600 0.097 0.000 1.048 158 K CA 1.376 57.747 56.287 0.141 0.000 0.928 158 K CB -0.398 32.146 32.500 0.074 0.000 0.713 158 K HN 0.226 nan 8.250 nan 0.000 0.442 159 L N 0.465 121.712 121.223 0.039 0.000 2.093 159 L HA -0.110 4.228 4.340 -0.002 0.000 0.208 159 L C 1.824 178.670 176.870 -0.041 0.000 1.085 159 L CA 1.586 56.401 54.840 -0.043 0.000 0.755 159 L CB -0.488 41.475 42.059 -0.160 0.000 0.904 159 L HN 0.225 nan 8.230 nan 0.000 0.435 160 Y N -0.960 119.324 120.300 -0.027 0.000 2.200 160 Y HA -0.165 4.383 4.550 -0.002 0.000 0.290 160 Y C 2.458 178.392 175.900 0.057 0.000 1.137 160 Y CA 1.336 59.422 58.100 -0.023 0.000 1.163 160 Y CB -0.252 38.171 38.460 -0.062 0.000 0.988 160 Y HN 0.290 nan 8.280 nan 0.000 0.518 161 A N -0.336 122.642 122.820 0.264 0.000 1.975 161 A HA -0.015 4.304 4.320 -0.002 0.000 0.215 161 A C 0.637 178.300 177.584 0.132 0.000 1.170 161 A CA 0.948 53.102 52.037 0.194 0.000 0.656 161 A CB -0.090 19.024 19.000 0.191 0.000 0.821 161 A HN 0.422 nan 8.150 nan 0.000 0.449 162 E N 0.230 120.497 120.200 0.113 0.000 3.386 162 E HA 0.229 4.577 4.350 -0.002 0.000 0.236 162 E C -2.828 173.824 176.600 0.086 0.000 1.227 162 E CA -2.028 54.425 56.400 0.088 0.000 0.970 162 E CB 0.810 30.552 29.700 0.071 0.000 1.343 162 E HN 0.202 nan 8.360 nan 0.000 0.397 163 P HA -0.066 nan 4.420 nan 0.000 0.261 163 P C -0.593 176.854 177.300 0.245 0.000 1.183 163 P CA 0.481 63.674 63.100 0.156 0.000 0.761 163 P CB 0.717 32.498 31.700 0.135 0.000 0.785 164 S N 2.051 117.884 115.700 0.220 0.000 2.567 164 S HA 0.227 4.695 4.470 -0.002 0.000 0.270 164 S C 0.057 174.388 174.600 -0.448 0.000 1.152 164 S CA -0.652 57.565 58.200 0.029 0.000 0.835 164 S CB 0.423 63.621 63.200 -0.004 0.000 1.115 164 S HN 0.284 nan 8.310 nan 0.000 0.459 165 Y N 1.481 121.138 120.300 -1.073 0.000 2.181 165 Y HA -0.008 4.541 4.550 -0.002 0.000 0.288 165 Y C 2.147 177.726 175.900 -0.536 0.000 1.146 165 Y CA 2.385 59.772 58.100 -1.189 0.000 1.164 165 Y CB -0.322 37.465 38.460 -1.123 0.000 0.982 165 Y HN 0.900 nan 8.280 nan 0.000 0.515 166 E N -1.057 118.978 120.200 -0.275 0.000 2.038 166 E HA -0.206 4.143 4.350 -0.002 0.000 0.195 166 E C 2.065 178.535 176.600 -0.217 0.000 1.000 166 E CA 1.989 58.263 56.400 -0.210 0.000 0.803 166 E CB -0.378 29.264 29.700 -0.096 0.000 0.750 166 E HN 0.376 nan 8.360 nan 0.000 0.448 167 T N 1.692 116.144 114.554 -0.170 0.000 2.833 167 T HA -0.126 4.222 4.350 -0.002 0.000 0.269 167 T C 1.821 176.423 174.700 -0.165 0.000 1.054 167 T CA 0.717 62.741 62.100 -0.126 0.000 1.135 167 T CB -0.189 68.636 68.868 -0.070 0.000 0.869 167 T HN 0.026 nan 8.240 nan 0.000 0.466 168 L N 1.610 122.692 121.223 -0.236 0.000 2.017 168 L HA 0.014 4.352 4.340 -0.002 0.000 0.208 168 L C 2.316 179.022 176.870 -0.273 0.000 1.073 168 L CA 1.899 56.590 54.840 -0.248 0.000 0.745 168 L CB -0.570 41.327 42.059 -0.269 0.000 0.894 168 L HN 0.066 nan 8.230 nan 0.000 0.432 169 K N -0.940 119.240 120.400 -0.367 0.000 2.026 169 K HA -0.223 4.096 4.320 -0.002 0.000 0.208 169 K C 2.060 178.564 176.600 -0.160 0.000 1.048 169 K CA 1.902 58.007 56.287 -0.303 0.000 0.929 169 K CB -0.166 32.108 32.500 -0.378 0.000 0.713 169 K HN 0.553 nan 8.250 nan 0.000 0.439 170 Q N 0.170 119.888 119.800 -0.137 0.000 2.135 170 Q HA -0.204 4.135 4.340 -0.002 0.000 0.204 170 Q C 2.169 178.154 176.000 -0.025 0.000 0.981 170 Q CA 1.875 57.637 55.803 -0.069 0.000 0.856 170 Q CB -0.184 28.514 28.738 -0.066 0.000 0.902 170 Q HN 0.453 nan 8.270 nan 0.000 0.425 171 M N 0.538 120.112 119.600 -0.044 0.000 2.132 171 M HA -0.157 4.321 4.480 -0.002 0.000 0.263 171 M C 1.844 178.210 176.300 0.109 0.000 1.065 171 M CA 1.386 56.704 55.300 0.030 0.000 1.122 171 M CB 0.077 32.644 32.600 -0.055 0.000 1.365 171 M HN 0.200 nan 8.290 nan 0.000 0.411 172 L N -0.009 121.205 121.223 -0.014 0.000 2.083 172 L HA -0.224 4.115 4.340 -0.002 0.000 0.209 172 L C 2.487 179.448 176.870 0.152 0.000 1.083 172 L CA 1.413 56.278 54.840 0.041 0.000 0.752 172 L CB -0.824 41.200 42.059 -0.058 0.000 0.899 172 L HN 0.462 nan 8.230 nan 0.000 0.433 173 Q N -0.709 119.143 119.800 0.087 0.000 2.170 173 Q HA -0.156 4.182 4.340 -0.002 0.000 0.203 173 Q C 2.176 178.268 176.000 0.152 0.000 0.976 173 Q CA 1.171 57.028 55.803 0.089 0.000 0.858 173 Q CB -0.017 28.740 28.738 0.031 0.000 0.907 173 Q HN 0.385 nan 8.270 nan 0.000 0.433 174 V N -0.375 119.673 119.914 0.223 0.000 3.052 174 V HA -0.109 4.010 4.120 -0.002 0.000 0.254 174 V C 1.493 177.938 176.094 0.586 0.000 1.100 174 V CA 0.724 63.209 62.300 0.308 0.000 1.112 174 V CB -0.307 31.638 31.823 0.204 0.000 0.738 174 V HN 0.255 nan 8.190 nan 0.000 0.469 175 F N 0.626 120.787 119.950 0.352 0.000 2.206 175 F HA 0.170 4.696 4.527 -0.002 0.000 0.298 175 F C 0.975 176.853 175.800 0.129 0.000 1.090 175 F CA 0.875 58.939 58.000 0.107 0.000 1.323 175 F CB 0.204 39.118 39.000 -0.142 0.000 1.028 175 F HN -0.015 nan 8.300 nan 0.000 0.492 176 L N -1.411 119.971 121.223 0.266 0.000 2.334 176 L HA 0.154 4.493 4.340 -0.002 0.000 0.272 176 L C 0.665 177.668 176.870 0.221 0.000 1.020 176 L CA -0.804 54.170 54.840 0.223 0.000 0.812 176 L CB 1.265 43.485 42.059 0.268 0.000 1.264 176 L HN -0.018 nan 8.230 nan 0.000 0.439 177 Y N 0.640 121.016 120.300 0.126 0.000 2.201 177 Y HA -0.015 4.533 4.550 -0.002 0.000 0.292 177 Y C 1.082 177.041 175.900 0.098 0.000 1.119 177 Y CA 0.703 58.872 58.100 0.115 0.000 1.127 177 Y CB 0.299 38.830 38.460 0.118 0.000 1.019 177 Y HN 0.600 nan 8.280 nan 0.000 0.514 178 D N 0.935 121.421 120.400 0.144 0.000 2.374 178 D HA 0.021 4.660 4.640 -0.002 0.000 0.240 178 D C 0.695 177.020 176.300 0.041 0.000 1.229 178 D CA 0.099 54.126 54.000 0.045 0.000 0.895 178 D CB 0.859 41.734 40.800 0.126 0.000 1.046 178 D HN 0.304 nan 8.370 nan 0.000 0.498 179 Q N 1.786 121.571 119.800 -0.024 0.000 2.291 179 Q HA -0.129 4.210 4.340 -0.002 0.000 0.206 179 Q C 1.798 177.824 176.000 0.043 0.000 0.976 179 Q CA 0.924 56.734 55.803 0.013 0.000 0.875 179 Q CB -0.373 28.352 28.738 -0.023 0.000 0.927 179 Q HN 0.632 nan 8.270 nan 0.000 0.450 180 S N -0.264 115.459 115.700 0.039 0.000 2.507 180 S HA -0.008 4.461 4.470 -0.002 0.000 0.235 180 S C 1.825 176.475 174.600 0.083 0.000 0.988 180 S CA 0.331 58.560 58.200 0.049 0.000 0.944 180 S CB -0.304 62.916 63.200 0.033 0.000 0.762 180 S HN 0.317 nan 8.310 nan 0.000 0.526 181 L N 0.506 121.804 121.223 0.126 0.000 2.478 181 L HA 0.312 4.650 4.340 -0.002 0.000 0.223 181 L C 0.537 177.560 176.870 0.255 0.000 1.140 181 L CA 0.338 55.307 54.840 0.216 0.000 0.842 181 L CB -0.359 41.893 42.059 0.322 0.000 0.953 181 L HN 0.312 nan 8.230 nan 0.000 0.452 182 I N 1.426 122.097 120.570 0.167 0.000 2.293 182 I HA 0.018 4.187 4.170 -0.002 0.000 0.299 182 I C 0.745 176.920 176.117 0.097 0.000 1.153 182 I CA -0.076 61.297 61.300 0.122 0.000 1.302 182 I CB 0.066 38.105 38.000 0.066 0.000 1.460 182 I HN 0.146 nan 8.210 nan 0.000 0.552 183 T N 0.295 114.921 114.554 0.121 0.000 2.944 183 T HA 0.317 4.666 4.350 -0.002 0.000 0.284 183 T C 0.929 175.686 174.700 0.095 0.000 1.010 183 T CA -0.766 61.396 62.100 0.104 0.000 1.025 183 T CB 1.875 70.816 68.868 0.122 0.000 1.079 183 T HN 0.410 nan 8.240 nan 0.000 0.516 184 E N 0.361 120.617 120.200 0.094 0.000 2.160 184 E HA -0.121 4.228 4.350 -0.002 0.000 0.195 184 E C 1.981 178.653 176.600 0.120 0.000 0.991 184 E CA 1.508 57.975 56.400 0.112 0.000 0.810 184 E CB -0.211 29.546 29.700 0.095 0.000 0.742 184 E HN 0.813 nan 8.360 nan 0.000 0.466 185 E N 0.050 120.314 120.200 0.107 0.000 2.072 185 E HA -0.173 4.176 4.350 -0.002 0.000 0.191 185 E C 2.002 178.670 176.600 0.114 0.000 0.985 185 E CA 0.800 57.264 56.400 0.106 0.000 0.801 185 E CB -0.130 29.631 29.700 0.101 0.000 0.750 185 E HN 0.130 nan 8.360 nan 0.000 0.452 186 L N 1.094 122.390 121.223 0.121 0.000 2.027 186 L HA -0.140 4.198 4.340 -0.002 0.000 0.206 186 L C 2.037 178.948 176.870 0.068 0.000 1.074 186 L CA 1.446 56.349 54.840 0.104 0.000 0.745 186 L CB -0.344 41.787 42.059 0.120 0.000 0.898 186 L HN 0.103 nan 8.230 nan 0.000 0.433 187 L N -1.006 120.256 121.223 0.065 0.000 1.955 187 L HA -0.260 4.079 4.340 -0.002 0.000 0.213 187 L C 2.680 179.669 176.870 0.199 0.000 1.072 187 L CA 1.666 56.526 54.840 0.033 0.000 0.755 187 L CB -0.682 41.365 42.059 -0.019 0.000 0.888 187 L HN 0.303 nan 8.230 nan 0.000 0.432 188 Q N 0.122 120.095 119.800 0.289 0.000 2.181 188 Q HA -0.141 4.197 4.340 -0.002 0.000 0.205 188 Q C 1.961 178.116 176.000 0.258 0.000 0.980 188 Q CA 1.751 57.767 55.803 0.354 0.000 0.862 188 Q CB -0.657 28.220 28.738 0.231 0.000 0.905 188 Q HN 0.490 nan 8.270 nan 0.000 0.429 189 G N 0.102 108.999 108.800 0.161 0.000 2.511 189 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.216 189 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.216 189 G C 1.484 176.434 174.900 0.084 0.000 1.218 189 G CA 0.892 46.052 45.100 0.100 0.000 0.788 189 G HN 0.401 nan 8.290 nan 0.000 0.560 190 R N -0.728 119.816 120.500 0.072 0.000 2.189 190 R HA -0.023 4.315 4.340 -0.002 0.000 0.218 190 R C 2.203 178.568 176.300 0.109 0.000 1.074 190 R CA 0.809 56.923 56.100 0.024 0.000 0.991 190 R CB -0.384 29.875 30.300 -0.069 0.000 0.883 190 R HN 0.667 nan 8.270 nan 0.000 0.457 191 W N 1.727 123.014 121.300 -0.022 0.000 2.335 191 W HA -0.239 4.420 4.660 -0.002 0.000 0.311 191 W C 0.937 177.457 176.519 0.001 0.000 1.213 191 W CA 1.597 58.955 57.345 0.021 0.000 1.274 191 W CB 0.015 29.575 29.460 0.167 0.000 1.148 191 W HN 0.185 nan 8.180 nan 0.000 0.498 192 E N 0.462 120.610 120.200 -0.087 0.000 2.110 192 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 192 E C 2.363 178.836 176.600 -0.211 0.000 0.988 192 E CA 1.132 57.383 56.400 -0.249 0.000 0.804 192 E CB -0.514 29.125 29.700 -0.101 0.000 0.745 192 E HN 0.282 nan 8.360 nan 0.000 0.458 193 A N 1.383 124.132 122.820 -0.119 0.000 1.902 193 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 193 A C 2.200 179.704 177.584 -0.132 0.000 1.181 193 A CA 1.093 53.069 52.037 -0.102 0.000 0.623 193 A CB -0.542 18.418 19.000 -0.067 0.000 0.818 193 A HN 0.124 nan 8.150 nan 0.000 0.443 194 I N -0.543 119.929 120.570 -0.164 0.000 2.142 194 I HA -0.310 3.858 4.170 -0.002 0.000 0.240 194 I C 2.761 178.736 176.117 -0.236 0.000 1.078 194 I CA 1.630 62.821 61.300 -0.180 0.000 1.343 194 I CB -0.400 37.517 38.000 -0.139 0.000 1.046 194 I HN 0.409 nan 8.210 nan 0.000 0.405 195 Q N 0.056 119.610 119.800 -0.410 0.000 2.226 195 Q HA -0.175 4.163 4.340 -0.002 0.000 0.204 195 Q C 2.301 178.152 176.000 -0.248 0.000 0.975 195 Q CA 0.922 56.482 55.803 -0.405 0.000 0.866 195 Q CB -0.160 28.195 28.738 -0.640 0.000 0.915 195 Q HN 0.410 nan 8.270 nan 0.000 0.440 196 R N 0.722 121.097 120.500 -0.208 0.000 2.103 196 R HA -0.119 4.220 4.340 -0.002 0.000 0.242 196 R C 0.395 176.635 176.300 -0.100 0.000 1.142 196 R CA 1.216 57.234 56.100 -0.136 0.000 0.960 196 R CB 0.124 30.361 30.300 -0.104 0.000 0.858 196 R HN 0.337 nan 8.270 nan 0.000 0.439 197 Q N -1.069 118.685 119.800 -0.075 0.000 3.064 197 Q HA 0.192 4.530 4.340 -0.002 0.000 0.258 197 Q C -2.242 173.715 176.000 -0.072 0.000 0.972 197 Q CA -1.470 54.289 55.803 -0.073 0.000 0.761 197 Q CB 2.001 30.748 28.738 0.015 0.000 1.281 197 Q HN 0.038 nan 8.270 nan 0.000 0.455 198 P HA -0.251 nan 4.420 nan 0.000 0.218 198 P C 1.231 178.511 177.300 -0.033 0.000 1.148 198 P CA 1.165 64.234 63.100 -0.052 0.000 0.822 198 P CB 0.292 31.958 31.700 -0.057 0.000 0.784 199 E N -0.833 119.307 120.200 -0.101 0.000 2.171 199 E HA -0.267 4.082 4.350 -0.002 0.000 0.197 199 E C 1.520 178.086 176.600 -0.057 0.000 0.997 199 E CA 1.478 57.816 56.400 -0.104 0.000 0.810 199 E CB -1.395 28.197 29.700 -0.180 0.000 0.738 199 E HN 0.419 nan 8.360 nan 0.000 0.467 200 H N 1.185 120.256 119.070 0.002 0.000 2.357 200 H HA 0.054 4.609 4.556 -0.002 0.000 0.301 200 H C 2.485 177.848 175.328 0.059 0.000 1.082 200 H CA 1.244 57.284 56.048 -0.013 0.000 1.342 200 H CB -0.205 29.496 29.762 -0.102 0.000 1.389 200 H HN 0.176 nan 8.280 nan 0.000 0.511 201 L N 0.493 121.850 121.223 0.223 0.000 1.989 201 L HA -0.201 4.138 4.340 -0.002 0.000 0.211 201 L C 2.673 179.702 176.870 0.266 0.000 1.071 201 L CA 1.598 56.640 54.840 0.337 0.000 0.749 201 L CB -0.433 41.753 42.059 0.212 0.000 0.890 201 L HN 0.167 nan 8.230 nan 0.000 0.431 202 K N 0.188 120.683 120.400 0.157 0.000 2.057 202 K HA -0.162 4.156 4.320 -0.002 0.000 0.206 202 K C 1.964 178.626 176.600 0.103 0.000 1.050 202 K CA 1.394 57.752 56.287 0.117 0.000 0.935 202 K CB 0.021 32.564 32.500 0.071 0.000 0.715 202 K HN 0.256 nan 8.250 nan 0.000 0.439 203 N N 0.349 119.111 118.700 0.103 0.000 2.223 203 N HA -0.174 4.565 4.740 -0.002 0.000 0.185 203 N C 1.566 177.120 175.510 0.074 0.000 1.016 203 N CA 1.017 54.119 53.050 0.087 0.000 0.863 203 N CB -0.324 38.229 38.487 0.110 0.000 0.983 203 N HN 0.201 nan 8.380 nan 0.000 0.429 204 F N 1.624 121.528 119.950 -0.077 0.000 2.146 204 F HA -0.027 4.499 4.527 -0.003 0.000 0.298 204 F C 2.113 177.811 175.800 -0.171 0.000 1.096 204 F CA 0.951 58.828 58.000 -0.205 0.000 1.275 204 F CB -0.191 38.451 39.000 -0.597 0.000 1.008 204 F HN -0.076 nan 8.300 nan 0.000 0.480 205 L N -0.090 121.173 121.223 0.066 0.000 2.046 205 L HA -0.245 4.093 4.340 -0.002 0.000 0.208 205 L C 2.423 179.314 176.870 0.034 0.000 1.077 205 L CA 1.323 56.219 54.840 0.093 0.000 0.747 205 L CB -0.668 41.484 42.059 0.156 0.000 0.896 205 L HN 0.198 nan 8.230 nan 0.000 0.432 206 I N -0.859 119.723 120.570 0.020 0.000 2.226 206 I HA -0.269 3.899 4.170 -0.002 0.000 0.245 206 I C 2.583 178.687 176.117 -0.022 0.000 1.100 206 I CA 1.147 62.453 61.300 0.009 0.000 1.374 206 I CB -0.265 37.744 38.000 0.015 0.000 1.057 206 I HN 0.181 nan 8.210 nan 0.000 0.413 207 S N 0.898 116.555 115.700 -0.072 0.000 2.382 207 S HA -0.155 4.314 4.470 -0.002 0.000 0.228 207 S C 2.272 176.824 174.600 -0.080 0.000 1.027 207 S CA 1.273 59.416 58.200 -0.095 0.000 0.991 207 S CB -0.358 62.743 63.200 -0.164 0.000 0.823 207 S HN 0.548 nan 8.310 nan 0.000 0.469 208 A N 1.565 124.309 122.820 -0.125 0.000 1.933 208 A HA -0.154 4.164 4.320 -0.002 0.000 0.218 208 A C 2.186 179.791 177.584 0.035 0.000 1.175 208 A CA 1.191 53.223 52.037 -0.009 0.000 0.628 208 A CB -0.480 18.597 19.000 0.127 0.000 0.814 208 A HN 0.365 nan 8.150 nan 0.000 0.444 209 Q N 0.042 119.855 119.800 0.022 0.000 2.050 209 Q HA -0.160 4.179 4.340 -0.002 0.000 0.202 209 Q C 1.975 177.986 176.000 0.019 0.000 0.980 209 Q CA 1.833 57.648 55.803 0.019 0.000 0.840 209 Q CB -0.390 28.358 28.738 0.018 0.000 0.898 209 Q HN 0.739 nan 8.270 nan 0.000 0.424 210 K N 0.097 120.506 120.400 0.016 0.000 2.097 210 K HA 0.016 4.335 4.320 -0.002 0.000 0.205 210 K C 0.526 177.150 176.600 0.040 0.000 1.050 210 K CA 1.084 57.382 56.287 0.019 0.000 0.938 210 K CB 0.232 32.736 32.500 0.006 0.000 0.718 210 K HN 0.045 nan 8.250 nan 0.000 0.442 211 A N 2.167 125.028 122.820 0.067 0.000 2.855 211 A HA 0.290 4.608 4.320 -0.002 0.000 0.313 211 A C -2.661 175.041 177.584 0.197 0.000 1.173 211 A CA -1.478 50.637 52.037 0.129 0.000 0.753 211 A CB 0.424 19.508 19.000 0.140 0.000 1.200 211 A HN -0.083 nan 8.150 nan 0.000 0.442 212 P HA 0.081 nan 4.420 nan 0.000 0.271 212 P C 1.105 178.446 177.300 0.069 0.000 1.233 212 P CA -0.266 62.876 63.100 0.070 0.000 0.789 212 P CB 0.771 32.480 31.700 0.015 0.000 0.951 213 L N 0.769 121.903 121.223 -0.148 0.000 2.270 213 L HA -0.244 4.094 4.340 -0.002 0.000 0.217 213 L C 2.597 179.437 176.870 -0.051 0.000 1.107 213 L CA 2.151 56.731 54.840 -0.433 0.000 0.772 213 L CB -1.120 40.714 42.059 -0.374 0.000 0.902 213 L HN 0.496 nan 8.230 nan 0.000 0.439 214 S N -1.261 114.468 115.700 0.048 0.000 2.442 214 S HA -0.158 4.310 4.470 -0.002 0.000 0.236 214 S C 1.866 176.571 174.600 0.175 0.000 1.007 214 S CA 1.329 59.588 58.200 0.098 0.000 0.965 214 S CB -0.791 62.445 63.200 0.060 0.000 0.773 214 S HN 0.600 nan 8.310 nan 0.000 0.504 215 T N -3.864 110.850 114.554 0.266 0.000 3.129 215 T HA 0.143 4.492 4.350 -0.002 0.000 0.251 215 T C 0.945 175.842 174.700 0.329 0.000 1.117 215 T CA -0.166 62.086 62.100 0.254 0.000 1.034 215 T CB -0.506 68.490 68.868 0.213 0.000 0.968 215 T HN 0.523 nan 8.240 nan 0.000 0.526 216 W N 1.625 122.961 121.300 0.061 0.000 2.576 216 W HA 0.373 5.032 4.660 -0.002 0.000 0.275 216 W C 0.621 177.179 176.519 0.066 0.000 1.241 216 W CA -0.904 56.486 57.345 0.074 0.000 1.328 216 W CB -0.684 28.837 29.460 0.102 0.000 1.092 216 W HN 0.174 nan 8.180 nan 0.000 0.586 217 D N 0.957 121.531 120.400 0.291 0.000 2.383 217 D HA -0.002 4.637 4.640 -0.002 0.000 0.275 217 D C 0.977 177.348 176.300 0.118 0.000 1.344 217 D CA 0.422 54.525 54.000 0.171 0.000 0.984 217 D CB 0.795 41.666 40.800 0.119 0.000 1.104 217 D HN 0.069 nan 8.370 nan 0.000 0.524 218 V N 1.229 121.206 119.914 0.105 0.000 3.271 218 V HA 0.102 4.220 4.120 -0.002 0.000 0.327 218 V C 1.746 177.873 176.094 0.054 0.000 1.389 218 V CA -0.088 62.254 62.300 0.070 0.000 1.156 218 V CB -0.170 31.693 31.823 0.067 0.000 1.103 218 V HN 0.356 nan 8.190 nan 0.000 0.453 219 T N 2.072 116.654 114.554 0.047 0.000 2.685 219 T HA -0.250 4.099 4.350 -0.002 0.000 0.268 219 T C 2.095 176.815 174.700 0.034 0.000 1.034 219 T CA 2.560 64.680 62.100 0.033 0.000 1.149 219 T CB -0.388 68.489 68.868 0.014 0.000 0.860 219 T HN 0.857 nan 8.240 nan 0.000 0.449 220 A N 1.096 123.934 122.820 0.030 0.000 2.076 220 A HA -0.085 4.234 4.320 -0.002 0.000 0.220 220 A C 2.184 179.781 177.584 0.023 0.000 1.160 220 A CA 1.205 53.256 52.037 0.024 0.000 0.653 220 A CB -0.337 18.676 19.000 0.020 0.000 0.801 220 A HN 0.476 nan 8.150 nan 0.000 0.455 221 R N -0.846 119.669 120.500 0.025 0.000 2.432 221 R HA 0.351 4.690 4.340 -0.002 0.000 0.260 221 R C 1.137 177.454 176.300 0.029 0.000 0.935 221 R CA -0.196 55.916 56.100 0.020 0.000 1.080 221 R CB -0.056 30.249 30.300 0.009 0.000 1.155 221 R HN 0.439 nan 8.270 nan 0.000 0.531 222 L N -0.197 121.052 121.223 0.042 0.000 2.127 222 L HA -0.101 4.238 4.340 -0.002 0.000 0.211 222 L C 2.251 179.153 176.870 0.053 0.000 1.089 222 L CA 1.496 56.369 54.840 0.055 0.000 0.757 222 L CB -0.538 41.561 42.059 0.067 0.000 0.899 222 L HN 0.343 nan 8.230 nan 0.000 0.434 223 G N -0.696 108.132 108.800 0.047 0.000 2.625 223 G HA2 -0.175 3.783 3.960 -0.002 0.000 0.214 223 G HA3 -0.175 3.783 3.960 -0.002 0.000 0.214 223 G C 1.381 176.302 174.900 0.035 0.000 1.132 223 G CA 0.247 45.374 45.100 0.045 0.000 0.782 223 G HN 0.445 nan 8.290 nan 0.000 0.538 224 E N -0.388 119.829 120.200 0.028 0.000 2.140 224 E HA 0.119 4.467 4.350 -0.002 0.000 0.191 224 E C 0.612 177.225 176.600 0.022 0.000 0.973 224 E CA -0.300 56.110 56.400 0.016 0.000 0.829 224 E CB 0.178 29.878 29.700 0.000 0.000 0.781 224 E HN 0.373 nan 8.360 nan 0.000 0.466 225 I N 2.289 122.880 120.570 0.035 0.000 2.741 225 I HA -0.112 4.057 4.170 -0.002 0.000 0.288 225 I C 1.078 177.229 176.117 0.056 0.000 1.192 225 I CA 0.883 62.213 61.300 0.049 0.000 1.426 225 I CB 0.455 38.497 38.000 0.070 0.000 1.367 225 I HN 0.004 nan 8.210 nan 0.000 0.563 226 K N 4.874 125.308 120.400 0.057 0.000 2.402 226 K HA 0.288 4.606 4.320 -0.002 0.000 0.203 226 K C 0.479 177.126 176.600 0.078 0.000 1.077 226 K CA -0.199 56.123 56.287 0.059 0.000 1.051 226 K CB 0.860 33.386 32.500 0.043 0.000 0.907 226 K HN 0.706 nan 8.250 nan 0.000 0.554 227 A N 2.190 125.068 122.820 0.096 0.000 2.462 227 A HA 0.117 4.436 4.320 -0.002 0.000 0.243 227 A C -0.288 177.390 177.584 0.157 0.000 1.076 227 A CA -0.064 52.049 52.037 0.126 0.000 0.773 227 A CB 0.109 19.200 19.000 0.152 0.000 1.010 227 A HN 0.137 nan 8.150 nan 0.000 0.493 228 K N 1.708 122.212 120.400 0.174 0.000 2.447 228 K HA 0.230 4.548 4.320 -0.002 0.000 0.281 228 K C -0.391 176.450 176.600 0.401 0.000 1.031 228 K CA 0.654 57.091 56.287 0.250 0.000 1.019 228 K CB 0.241 32.849 32.500 0.180 0.000 0.918 228 K HN 0.674 nan 8.250 nan 0.000 0.476 229 T N 2.964 117.724 114.554 0.343 0.000 2.863 229 T HA 0.377 4.726 4.350 -0.002 0.000 0.285 229 T C -1.200 173.537 174.700 0.060 0.000 1.009 229 T CA -0.598 61.646 62.100 0.241 0.000 0.989 229 T CB 0.623 69.579 68.868 0.147 0.000 1.004 229 T HN 0.331 nan 8.240 nan 0.000 0.455 230 F N 3.465 123.192 119.950 -0.372 0.000 2.427 230 F HA 0.643 5.168 4.527 -0.002 0.000 0.348 230 F C -1.013 174.660 175.800 -0.211 0.000 1.125 230 F CA -1.262 56.374 58.000 -0.606 0.000 0.989 230 F CB 0.540 38.728 39.000 -1.353 0.000 1.165 230 F HN 0.425 nan 8.300 nan 0.000 0.442 231 I N 5.123 125.443 120.570 -0.417 0.000 2.377 231 I HA 0.443 4.612 4.170 -0.002 0.000 0.293 231 I C -0.176 175.842 176.117 -0.166 0.000 0.987 231 I CA -0.500 60.724 61.300 -0.126 0.000 1.185 231 I CB 1.912 39.925 38.000 0.021 0.000 1.341 231 I HN 0.619 nan 8.210 nan 0.000 0.455 232 T N 1.652 116.272 114.554 0.110 0.000 2.908 232 T HA 0.568 4.916 4.350 -0.002 0.000 0.290 232 T C -1.178 173.726 174.700 0.340 0.000 1.034 232 T CA -0.763 61.491 62.100 0.256 0.000 1.010 232 T CB 2.250 71.447 68.868 0.547 0.000 1.068 232 T HN 0.584 nan 8.240 nan 0.000 0.481 233 W N 0.610 122.040 121.300 0.217 0.000 3.296 233 W HA 0.562 5.220 4.660 -0.002 0.000 0.314 233 W C -0.320 176.349 176.519 0.250 0.000 1.238 233 W CA -0.949 56.514 57.345 0.198 0.000 1.193 233 W CB 2.208 31.733 29.460 0.110 0.000 1.383 233 W HN 1.215 nan 8.180 nan 0.000 0.545 234 G N 3.020 112.066 108.800 0.410 0.000 2.339 234 G HA2 0.204 4.163 3.960 -0.002 0.000 0.287 234 G HA3 0.204 4.163 3.960 -0.002 0.000 0.287 234 G C 0.681 175.801 174.900 0.365 0.000 1.163 234 G CA -0.415 44.891 45.100 0.344 0.000 0.872 234 G HN 0.659 nan 8.290 nan 0.000 0.464 235 R N 1.550 122.182 120.500 0.219 0.000 2.127 235 R HA -0.084 4.255 4.340 -0.002 0.000 0.238 235 R C 0.182 176.568 176.300 0.144 0.000 1.134 235 R CA 1.476 57.652 56.100 0.128 0.000 0.975 235 R CB 0.134 30.446 30.300 0.020 0.000 0.865 235 R HN 0.584 nan 8.270 nan 0.000 0.447 236 D N 0.804 121.306 120.400 0.170 0.000 2.738 236 D HA 0.013 4.652 4.640 -0.002 0.000 0.246 236 D C -0.721 175.738 176.300 0.265 0.000 1.270 236 D CA -0.121 54.009 54.000 0.216 0.000 0.833 236 D CB 0.226 41.195 40.800 0.282 0.000 1.040 236 D HN 0.144 nan 8.370 nan 0.000 0.487 237 D N 1.190 121.768 120.400 0.296 0.000 2.339 237 D HA 0.062 4.701 4.640 -0.002 0.000 0.256 237 D C 0.789 177.269 176.300 0.300 0.000 1.214 237 D CA -0.097 54.098 54.000 0.325 0.000 0.877 237 D CB 0.732 41.787 40.800 0.425 0.000 1.111 237 D HN 0.015 nan 8.370 nan 0.000 0.478 238 R N 2.918 123.619 120.500 0.334 0.000 2.427 238 R HA 0.125 4.464 4.340 -0.002 0.000 0.262 238 R C 0.587 176.955 176.300 0.113 0.000 0.943 238 R CA -0.050 56.180 56.100 0.216 0.000 1.081 238 R CB 0.430 30.834 30.300 0.172 0.000 1.166 238 R HN 0.375 nan 8.270 nan 0.000 0.534 239 F N -0.256 119.647 119.950 -0.078 0.000 2.514 239 F HA 0.114 4.639 4.527 -0.002 0.000 0.281 239 F C 0.884 176.608 175.800 -0.128 0.000 1.060 239 F CA -0.207 57.673 58.000 -0.200 0.000 1.397 239 F CB 0.503 39.132 39.000 -0.617 0.000 1.129 239 F HN -0.288 nan 8.300 nan 0.000 0.620 240 V N -1.175 118.825 119.914 0.143 0.000 2.656 240 V HA 0.565 4.683 4.120 -0.002 0.000 0.307 240 V C -2.790 173.587 176.094 0.472 0.000 1.051 240 V CA -2.684 59.810 62.300 0.323 0.000 0.893 240 V CB 1.556 33.638 31.823 0.432 0.000 0.999 240 V HN -0.118 nan 8.190 nan 0.000 0.426 241 P HA 0.076 nan 4.420 nan 0.000 0.271 241 P C 0.725 177.866 177.300 -0.264 0.000 1.226 241 P CA -0.113 62.967 63.100 -0.033 0.000 0.765 241 P CB 1.720 33.240 31.700 -0.299 0.000 0.835 242 L N 4.738 125.759 121.223 -0.336 0.000 2.081 242 L HA -0.200 4.139 4.340 -0.002 0.000 0.212 242 L C 1.867 178.296 176.870 -0.735 0.000 1.080 242 L CA 2.204 56.560 54.840 -0.806 0.000 0.754 242 L CB -1.223 40.629 42.059 -0.345 0.000 0.893 242 L HN 0.418 nan 8.230 nan 0.000 0.433 243 D N -2.424 117.766 120.400 -0.349 0.000 2.350 243 D HA -0.262 4.377 4.640 -0.002 0.000 0.216 243 D C 1.642 177.891 176.300 -0.087 0.000 0.968 243 D CA 1.325 55.244 54.000 -0.134 0.000 0.894 243 D CB -0.699 40.189 40.800 0.147 0.000 0.909 243 D HN 0.646 nan 8.370 nan 0.000 0.520 244 H N 0.151 119.001 119.070 -0.367 0.000 2.495 244 H HA 0.060 4.614 4.556 -0.002 0.000 0.287 244 H C 2.296 177.440 175.328 -0.305 0.000 1.033 244 H CA 0.469 56.389 56.048 -0.212 0.000 1.307 244 H CB 0.269 30.047 29.762 0.027 0.000 1.401 244 H HN 0.299 nan 8.280 nan 0.000 0.555 245 G N 0.712 109.119 108.800 -0.655 0.000 2.408 245 G HA2 -0.189 3.769 3.960 -0.002 0.000 0.217 245 G HA3 -0.189 3.769 3.960 -0.002 0.000 0.217 245 G C 1.600 176.463 174.900 -0.063 0.000 1.150 245 G CA 0.316 45.233 45.100 -0.304 0.000 0.776 245 G HN 0.231 nan 8.290 nan 0.000 0.542 246 L N -0.063 121.130 121.223 -0.051 0.000 2.109 246 L HA 0.034 4.372 4.340 -0.002 0.000 0.207 246 L C 2.756 179.780 176.870 0.257 0.000 1.086 246 L CA 1.174 56.084 54.840 0.117 0.000 0.760 246 L CB -0.317 41.854 42.059 0.187 0.000 0.910 246 L HN 0.200 nan 8.230 nan 0.000 0.437 247 K N 0.843 121.352 120.400 0.182 0.000 2.032 247 K HA -0.195 4.124 4.320 -0.002 0.000 0.209 247 K C 2.138 178.843 176.600 0.174 0.000 1.048 247 K CA 1.466 57.862 56.287 0.181 0.000 0.927 247 K CB -0.094 32.470 32.500 0.107 0.000 0.712 247 K HN 0.207 nan 8.250 nan 0.000 0.441 248 L N 0.645 121.953 121.223 0.141 0.000 2.056 248 L HA -0.171 4.168 4.340 -0.002 0.000 0.207 248 L C 2.454 179.378 176.870 0.089 0.000 1.078 248 L CA 0.425 55.342 54.840 0.129 0.000 0.749 248 L CB -0.391 41.766 42.059 0.164 0.000 0.901 248 L HN 0.245 nan 8.230 nan 0.000 0.433 249 L N -1.115 120.131 121.223 0.039 0.000 2.131 249 L HA -0.181 4.157 4.340 -0.002 0.000 0.210 249 L C 1.927 178.711 176.870 -0.144 0.000 1.092 249 L CA 1.893 56.671 54.840 -0.103 0.000 0.759 249 L CB -0.434 41.488 42.059 -0.228 0.000 0.903 249 L HN 0.196 nan 8.230 nan 0.000 0.435 250 W N -1.052 120.257 121.300 0.014 0.000 2.640 250 W HA 0.052 4.710 4.660 -0.002 0.000 0.268 250 W C 2.199 178.730 176.519 0.020 0.000 1.263 250 W CA 0.255 57.608 57.345 0.015 0.000 1.344 250 W CB -0.010 29.457 29.460 0.011 0.000 1.093 250 W HN 0.122 nan 8.180 nan 0.000 0.603 251 N N -0.071 118.771 118.700 0.237 0.000 2.388 251 N HA 0.135 4.873 4.740 -0.002 0.000 0.176 251 N C 0.097 175.673 175.510 0.108 0.000 1.062 251 N CA 0.510 53.654 53.050 0.156 0.000 0.895 251 N CB 0.504 39.067 38.487 0.125 0.000 1.018 251 N HN 0.026 nan 8.380 nan 0.000 0.456 252 I N 1.661 122.288 120.570 0.094 0.000 2.312 252 I HA -0.021 4.148 4.170 -0.002 0.000 0.291 252 I C 1.368 177.523 176.117 0.064 0.000 1.031 252 I CA -0.227 61.120 61.300 0.078 0.000 1.293 252 I CB 1.472 39.520 38.000 0.080 0.000 1.403 252 I HN -0.064 nan 8.210 nan 0.000 0.484 253 D N 4.471 124.909 120.400 0.064 0.000 2.204 253 D HA -0.285 4.354 4.640 -0.002 0.000 0.189 253 D C 0.674 177.002 176.300 0.045 0.000 1.006 253 D CA 1.817 55.850 54.000 0.055 0.000 0.855 253 D CB 0.212 41.044 40.800 0.053 0.000 0.946 253 D HN 0.524 nan 8.370 nan 0.000 0.448 254 D N -0.561 119.875 120.400 0.060 0.000 2.462 254 D HA 0.571 5.209 4.640 -0.002 0.000 0.249 254 D C -1.366 174.986 176.300 0.087 0.000 1.117 254 D CA -0.400 53.640 54.000 0.067 0.000 0.900 254 D CB 0.636 41.487 40.800 0.084 0.000 1.039 254 D HN 0.263 nan 8.370 nan 0.000 0.516 255 A N 2.934 125.780 122.820 0.043 0.000 2.532 255 A HA 0.949 5.268 4.320 -0.002 0.000 0.290 255 A C -0.869 176.694 177.584 -0.035 0.000 1.143 255 A CA -0.884 51.169 52.037 0.026 0.000 0.728 255 A CB 1.844 20.849 19.000 0.007 0.000 1.317 255 A HN 0.449 nan 8.150 nan 0.000 0.414 256 R N 0.098 120.539 120.500 -0.098 0.000 2.740 256 R HA 0.776 5.115 4.340 -0.002 0.000 0.273 256 R C -2.314 173.795 176.300 -0.319 0.000 0.998 256 R CA -0.694 55.305 56.100 -0.169 0.000 0.900 256 R CB 1.035 31.284 30.300 -0.087 0.000 1.223 256 R HN 0.901 nan 8.270 nan 0.000 0.466 257 L N 0.837 121.887 121.223 -0.288 0.000 2.362 257 L HA 0.529 4.868 4.340 -0.002 0.000 0.275 257 L C -1.493 175.207 176.870 -0.284 0.000 0.998 257 L CA -0.482 54.187 54.840 -0.284 0.000 0.820 257 L CB 1.732 43.687 42.059 -0.174 0.000 1.270 257 L HN 0.844 nan 8.230 nan 0.000 0.415 258 H N 3.240 122.048 119.070 -0.436 0.000 2.609 258 H HA 0.753 5.307 4.556 -0.002 0.000 0.344 258 H C -1.580 173.530 175.328 -0.362 0.000 1.040 258 H CA -0.518 55.274 56.048 -0.426 0.000 1.216 258 H CB 1.676 31.132 29.762 -0.510 0.000 1.529 258 H HN 0.441 nan 8.280 nan 0.000 0.519 259 V N 6.480 126.035 119.914 -0.598 0.000 2.409 259 V HA 0.288 4.406 4.120 -0.002 0.000 0.291 259 V C -0.635 175.193 176.094 -0.444 0.000 1.020 259 V CA -0.692 61.421 62.300 -0.311 0.000 0.848 259 V CB 0.780 32.508 31.823 -0.158 0.000 0.990 259 V HN 0.599 nan 8.190 nan 0.000 0.430 260 F N 2.676 122.578 119.950 -0.079 0.000 2.394 260 F HA 0.524 5.050 4.527 -0.002 0.000 0.340 260 F C 1.106 176.784 175.800 -0.202 0.000 1.105 260 F CA -0.263 57.613 58.000 -0.206 0.000 1.124 260 F CB 1.493 40.295 39.000 -0.330 0.000 1.145 260 F HN 0.572 nan 8.300 nan 0.000 0.505 261 S N 1.658 117.316 115.700 -0.070 0.000 2.652 261 S HA 0.368 4.837 4.470 -0.002 0.000 0.270 261 S C -0.183 174.326 174.600 -0.153 0.000 1.243 261 S CA -0.989 57.147 58.200 -0.107 0.000 0.999 261 S CB 0.750 63.886 63.200 -0.107 0.000 0.973 261 S HN 0.694 nan 8.310 nan 0.000 0.544 262 K N -1.177 118.972 120.400 -0.418 0.000 3.451 262 K HA -0.180 4.139 4.320 -0.002 0.000 0.273 262 K C -0.646 175.798 176.600 -0.259 0.000 0.944 262 K CA 0.561 56.260 56.287 -0.981 0.000 0.734 262 K CB -2.164 30.030 32.500 -0.510 0.000 1.437 262 K HN 0.689 nan 8.250 nan 0.000 0.454 263 C N -0.338 118.909 119.300 -0.088 0.000 2.701 263 C HA 0.657 5.116 4.460 -0.002 0.000 0.336 263 C C 1.210 176.320 174.990 0.201 0.000 1.123 263 C CA 0.041 59.178 59.018 0.200 0.000 1.326 263 C CB 1.092 28.984 27.740 0.254 0.000 1.833 263 C HN 0.681 nan 8.230 nan 0.000 0.473 264 G N 1.888 110.807 108.800 0.199 0.000 2.829 264 G HA2 0.206 4.165 3.960 -0.002 0.000 0.173 264 G HA3 0.206 4.165 3.960 -0.002 0.000 0.173 264 G C 0.353 175.273 174.900 0.032 0.000 1.476 264 G CA 0.218 45.410 45.100 0.152 0.000 1.072 264 G HN 0.889 nan 8.290 nan 0.000 0.577 265 H N -1.572 117.281 119.070 -0.363 0.000 2.524 265 H HA 0.155 4.709 4.556 -0.002 0.000 0.280 265 H C -0.441 174.452 175.328 -0.725 0.000 1.018 265 H CA -0.858 54.833 56.048 -0.595 0.000 1.165 265 H CB 0.054 29.287 29.762 -0.881 0.000 1.411 265 H HN 0.278 nan 8.280 nan 0.000 0.569 266 W N 0.597 121.420 121.300 -0.795 0.000 1.602 266 W HA 0.524 5.183 4.660 -0.003 0.000 0.294 266 W C 0.752 177.033 176.519 -0.397 0.000 0.838 266 W CA -0.688 56.256 57.345 -0.668 0.000 2.320 266 W CB -0.485 28.593 29.460 -0.637 0.000 2.318 266 W HN 0.183 nan 8.180 nan 0.000 0.467 267 A N 1.079 123.740 122.820 -0.266 0.000 1.892 267 A HA -0.293 4.025 4.320 -0.002 0.000 0.218 267 A C 2.071 179.287 177.584 -0.614 0.000 1.188 267 A CA 2.365 54.174 52.037 -0.381 0.000 0.631 267 A CB -0.405 18.423 19.000 -0.286 0.000 0.822 267 A HN 0.437 nan 8.150 nan 0.000 0.447 268 Q N -1.943 117.346 119.800 -0.851 0.000 2.364 268 Q HA -0.195 4.143 4.340 -0.002 0.000 0.209 268 Q C 1.641 177.209 176.000 -0.720 0.000 0.977 268 Q CA 1.705 56.839 55.803 -1.115 0.000 0.885 268 Q CB -0.602 27.359 28.738 -1.295 0.000 0.941 268 Q HN 0.864 nan 8.270 nan 0.000 0.464 269 W N 1.327 121.995 121.300 -1.054 0.000 2.728 269 W HA 0.219 4.877 4.660 -0.003 0.000 0.270 269 W C 1.673 177.709 176.519 -0.805 0.000 1.150 269 W CA 0.693 57.312 57.345 -1.210 0.000 1.518 269 W CB 0.602 28.626 29.460 -2.393 0.000 1.069 269 W HN 0.101 nan 8.180 nan 0.000 0.590 270 E N -1.157 118.761 120.200 -0.470 0.000 2.150 270 E HA -0.158 4.190 4.350 -0.002 0.000 0.193 270 E C 0.348 176.488 176.600 -0.767 0.000 0.985 270 E CA 0.920 57.024 56.400 -0.493 0.000 0.814 270 E CB -0.101 29.480 29.700 -0.199 0.000 0.752 270 E HN 0.222 nan 8.360 nan 0.000 0.466 271 H N -1.486 117.304 119.070 -0.467 0.000 2.716 271 H HA 0.344 4.898 4.556 -0.002 0.000 0.230 271 H C 0.647 175.773 175.328 -0.336 0.000 1.401 271 H CA 0.150 55.953 56.048 -0.408 0.000 1.168 271 H CB 0.759 30.169 29.762 -0.587 0.000 1.935 271 H HN 0.095 nan 8.280 nan 0.000 0.538 272 A N 0.753 123.389 122.820 -0.306 0.000 1.873 272 A HA -0.227 4.092 4.320 -0.002 0.000 0.218 272 A C 1.933 179.511 177.584 -0.009 0.000 1.193 272 A CA 1.992 53.912 52.037 -0.196 0.000 0.629 272 A CB -0.030 18.759 19.000 -0.353 0.000 0.826 272 A HN 0.289 nan 8.150 nan 0.000 0.447 273 D N -0.844 119.525 120.400 -0.051 0.000 2.092 273 D HA -0.168 4.471 4.640 -0.002 0.000 0.193 273 D C 1.938 178.275 176.300 0.062 0.000 0.994 273 D CA 1.648 55.649 54.000 0.001 0.000 0.828 273 D CB -0.441 40.347 40.800 -0.021 0.000 0.963 273 D HN 0.713 nan 8.370 nan 0.000 0.450 274 E N -0.827 119.446 120.200 0.122 0.000 2.072 274 E HA -0.155 4.194 4.350 -0.002 0.000 0.191 274 E C 2.017 178.757 176.600 0.233 0.000 0.985 274 E CA 0.344 56.864 56.400 0.200 0.000 0.801 274 E CB -0.155 29.767 29.700 0.370 0.000 0.750 274 E HN 0.194 nan 8.360 nan 0.000 0.452 275 F N 2.104 122.119 119.950 0.110 0.000 2.095 275 F HA -0.254 4.271 4.527 -0.002 0.000 0.298 275 F C 1.921 177.779 175.800 0.095 0.000 1.104 275 F CA 1.715 59.802 58.000 0.144 0.000 1.232 275 F CB -0.290 38.706 39.000 -0.006 0.000 0.987 275 F HN 0.027 nan 8.300 nan 0.000 0.475 276 N N 0.744 119.535 118.700 0.152 0.000 2.043 276 N HA -0.173 4.566 4.740 -0.002 0.000 0.193 276 N C 1.977 177.341 175.510 -0.243 0.000 1.037 276 N CA 1.670 54.727 53.050 0.011 0.000 0.851 276 N CB -0.569 37.980 38.487 0.103 0.000 1.027 276 N HN 0.379 nan 8.380 nan 0.000 0.422 277 R N 0.713 121.127 120.500 -0.143 0.000 2.083 277 R HA -0.049 4.290 4.340 -0.002 0.000 0.237 277 R C 2.419 178.579 176.300 -0.233 0.000 1.137 277 R CA 0.915 56.917 56.100 -0.162 0.000 0.951 277 R CB -0.674 29.580 30.300 -0.077 0.000 0.851 277 R HN 0.232 nan 8.270 nan 0.000 0.434 278 L N 0.308 121.381 121.223 -0.250 0.000 1.989 278 L HA -0.190 4.148 4.340 -0.002 0.000 0.211 278 L C 2.498 178.998 176.870 -0.617 0.000 1.071 278 L CA 1.194 55.814 54.840 -0.367 0.000 0.749 278 L CB -0.478 41.390 42.059 -0.319 0.000 0.890 278 L HN 0.037 nan 8.230 nan 0.000 0.431 279 V N -0.169 119.321 119.914 -0.706 0.000 2.427 279 V HA -0.253 3.866 4.120 -0.002 0.000 0.248 279 V C 2.271 178.066 176.094 -0.498 0.000 1.051 279 V CA 1.579 63.466 62.300 -0.689 0.000 1.048 279 V CB -0.290 31.174 31.823 -0.599 0.000 0.666 279 V HN 0.315 nan 8.190 nan 0.000 0.456 280 I N 0.289 120.495 120.570 -0.606 0.000 2.226 280 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 280 I C 2.483 178.390 176.117 -0.350 0.000 1.100 280 I CA 1.874 62.826 61.300 -0.580 0.000 1.374 280 I CB -0.418 37.229 38.000 -0.588 0.000 1.057 280 I HN 0.384 nan 8.210 nan 0.000 0.413 281 D N 0.832 121.065 120.400 -0.279 0.000 2.144 281 D HA -0.250 4.389 4.640 -0.002 0.000 0.199 281 D C 2.147 178.358 176.300 -0.148 0.000 0.984 281 D CA 1.280 55.192 54.000 -0.146 0.000 0.834 281 D CB -0.019 40.746 40.800 -0.058 0.000 0.955 281 D HN 0.329 nan 8.370 nan 0.000 0.465 282 F N 1.059 120.773 119.950 -0.394 0.000 2.134 282 F HA -0.104 4.422 4.527 -0.002 0.000 0.299 282 F C 2.232 177.847 175.800 -0.309 0.000 1.097 282 F CA 1.014 58.786 58.000 -0.380 0.000 1.264 282 F CB -0.139 38.444 39.000 -0.696 0.000 1.001 282 F HN -0.095 nan 8.300 nan 0.000 0.479 283 L N -0.124 120.828 121.223 -0.452 0.000 2.109 283 L HA -0.124 4.215 4.340 -0.002 0.000 0.207 283 L C 2.591 179.250 176.870 -0.353 0.000 1.086 283 L CA 1.160 55.679 54.840 -0.534 0.000 0.760 283 L CB -0.555 41.171 42.059 -0.554 0.000 0.910 283 L HN 0.068 nan 8.230 nan 0.000 0.437 284 R N -1.295 119.005 120.500 -0.333 0.000 2.075 284 R HA -0.056 4.282 4.340 -0.002 0.000 0.226 284 R C 2.033 178.010 176.300 -0.538 0.000 1.114 284 R CA 0.917 56.755 56.100 -0.437 0.000 0.972 284 R CB -0.021 29.890 30.300 -0.649 0.000 0.869 284 R HN 0.441 nan 8.270 nan 0.000 0.437 285 H N -0.973 118.003 119.070 -0.157 0.000 2.788 285 H HA 0.320 4.875 4.556 -0.002 0.000 0.262 285 H C 0.825 176.058 175.328 -0.158 0.000 0.968 285 H CA 0.291 56.262 56.048 -0.129 0.000 1.218 285 H CB 0.009 29.717 29.762 -0.090 0.000 1.443 285 H HN 0.122 nan 8.280 nan 0.000 0.478 286 A N 0.000 122.712 122.820 -0.180 0.000 2.254 286 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 286 A CA 0.000 51.897 52.037 -0.233 0.000 0.836 286 A CB 0.000 18.632 19.000 -0.613 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486