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_A DATA FIRST_RESID 2 DATA SEQUENCE TALTESSTSK FVKINEKGFS DFNIHYNEAG NGETVIMLHG GGPGAGGWSN DATA SEQUENCE YYRNVGPFVD AGYRVILKDS PGFNKSDAVV MDEQRGLVNA RAVKGLMDAL DATA SEQUENCE DIDRAHLVGN SMGGATALNF ALEYPDRIGK LILMGPGGLG PSMFAPMPME DATA SEQUENCE GIKLLFKLYA EPSYETLKQM LQVFLYDQSL ITEELLQGRW EAIQRQPEHL DATA SEQUENCE KNFLISAQKA PLSTWDVTAR LGEIKAKTFI TWGRDDRFVP LDHGLKLLWN DATA SEQUENCE IDDARLHVFS KCGHWAQWEH ADEFNRLVID FLRHA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.718 174.700 0.029 0.000 1.109 2 T CA 0.000 62.112 62.100 0.021 0.000 1.349 2 T CB 0.000 68.878 68.868 0.017 0.000 0.612 3 A N 2.026 124.862 122.820 0.027 0.000 2.425 3 A HA 0.653 4.973 4.320 -0.001 0.000 0.242 3 A C 0.082 177.695 177.584 0.049 0.000 1.077 3 A CA -0.309 51.751 52.037 0.038 0.000 0.781 3 A CB 0.121 19.139 19.000 0.030 0.000 1.020 3 A HN 0.872 nan 8.150 nan 0.000 0.494 4 L N 2.910 124.182 121.223 0.082 0.000 2.259 4 L HA 0.500 4.840 4.340 -0.001 0.000 0.288 4 L C 0.257 177.216 176.870 0.148 0.000 1.051 4 L CA 0.016 54.930 54.840 0.124 0.000 0.824 4 L CB 0.549 42.710 42.059 0.169 0.000 1.206 4 L HN 1.015 nan 8.230 nan 0.000 0.429 5 T N -1.256 113.328 114.554 0.049 0.000 2.838 5 T HA 0.240 4.589 4.350 -0.001 0.000 0.292 5 T C 0.625 175.033 174.700 -0.486 0.000 1.113 5 T CA -0.668 61.388 62.100 -0.074 0.000 1.008 5 T CB 1.619 70.428 68.868 -0.098 0.000 1.259 5 T HN 0.575 nan 8.240 nan 0.000 0.520 6 E N 0.256 119.865 120.200 -0.984 0.000 2.058 6 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 6 E C 2.023 178.224 176.600 -0.665 0.000 0.997 6 E CA 1.597 57.070 56.400 -1.545 0.000 0.801 6 E CB -0.203 28.551 29.700 -1.577 0.000 0.746 6 E HN 0.607 nan 8.360 nan 0.000 0.450 7 S N -0.024 115.432 115.700 -0.406 0.000 2.368 7 S HA -0.156 4.313 4.470 -0.001 0.000 0.224 7 S C 2.113 176.616 174.600 -0.161 0.000 1.029 7 S CA 1.674 59.739 58.200 -0.225 0.000 0.988 7 S CB -0.385 62.722 63.200 -0.155 0.000 0.838 7 S HN 0.464 nan 8.310 nan 0.000 0.462 8 S N 0.536 116.150 115.700 -0.144 0.000 2.442 8 S HA -0.096 4.374 4.470 -0.001 0.000 0.236 8 S C 1.785 176.339 174.600 -0.076 0.000 1.007 8 S CA 1.651 59.802 58.200 -0.082 0.000 0.965 8 S CB -1.049 62.124 63.200 -0.045 0.000 0.773 8 S HN 0.760 nan 8.310 nan 0.000 0.504 9 T N -1.631 112.856 114.554 -0.111 0.000 3.060 9 T HA 0.269 4.619 4.350 -0.001 0.000 0.249 9 T C 0.715 175.312 174.700 -0.171 0.000 1.079 9 T CA 0.186 62.239 62.100 -0.078 0.000 1.013 9 T CB -0.202 68.686 68.868 0.033 0.000 0.975 9 T HN 0.269 nan 8.240 nan 0.000 0.518 10 S N 1.590 117.177 115.700 -0.188 0.000 2.498 10 S HA 0.360 4.829 4.470 -0.001 0.000 0.281 10 S C -0.414 173.990 174.600 -0.326 0.000 1.265 10 S CA -0.301 57.768 58.200 -0.217 0.000 1.071 10 S CB -0.105 63.075 63.200 -0.034 0.000 0.894 10 S HN 0.539 nan 8.310 nan 0.000 0.491 11 K N 2.628 122.592 120.400 -0.728 0.000 2.495 11 K HA 0.594 4.914 4.320 -0.001 0.000 0.268 11 K C -1.621 174.424 176.600 -0.924 0.000 1.008 11 K CA -0.677 55.187 56.287 -0.706 0.000 0.882 11 K CB 1.357 33.312 32.500 -0.910 0.000 1.443 11 K HN 0.478 nan 8.250 nan 0.000 0.447 12 F N 0.110 119.953 119.950 -0.178 0.000 2.588 12 F HA 0.640 5.167 4.527 -0.000 0.000 0.310 12 F C -0.772 175.154 175.800 0.209 0.000 1.082 12 F CA -0.977 57.068 58.000 0.075 0.000 0.929 12 F CB 2.167 41.219 39.000 0.087 0.000 1.254 12 F HN 0.112 nan 8.300 nan 0.000 0.455 13 V N 2.930 123.113 119.914 0.447 0.000 2.851 13 V HA 0.499 4.619 4.120 -0.001 0.000 0.307 13 V C -1.422 174.801 176.094 0.214 0.000 1.129 13 V CA -0.837 61.640 62.300 0.296 0.000 0.932 13 V CB 2.156 34.125 31.823 0.243 0.000 1.024 13 V HN 0.586 nan 8.190 nan 0.000 0.426 14 K N 6.106 126.601 120.400 0.158 0.000 2.205 14 K HA 0.551 4.870 4.320 -0.001 0.000 0.279 14 K C -0.341 176.331 176.600 0.121 0.000 1.027 14 K CA -0.083 56.290 56.287 0.143 0.000 0.932 14 K CB 1.407 33.976 32.500 0.115 0.000 1.032 14 K HN 0.807 nan 8.250 nan 0.000 0.466 15 I N -0.716 119.942 120.570 0.146 0.000 2.797 15 I HA 0.487 4.656 4.170 -0.001 0.000 0.307 15 I C -0.588 175.610 176.117 0.134 0.000 1.033 15 I CA -0.835 60.516 61.300 0.084 0.000 1.071 15 I CB 2.142 40.127 38.000 -0.024 0.000 1.255 15 I HN 0.231 nan 8.210 nan 0.000 0.445 16 N N 3.555 122.311 118.700 0.093 0.000 2.430 16 N HA 0.482 5.222 4.740 -0.001 0.000 0.290 16 N C -1.104 174.469 175.510 0.105 0.000 1.063 16 N CA -0.383 52.744 53.050 0.127 0.000 0.883 16 N CB 2.423 40.965 38.487 0.093 0.000 1.465 16 N HN 0.679 nan 8.380 nan 0.000 0.493 17 E N 0.513 120.817 120.200 0.175 0.000 2.357 17 E HA 0.156 4.506 4.350 -0.001 0.000 0.264 17 E C -1.243 175.468 176.600 0.186 0.000 1.164 17 E CA -0.589 55.907 56.400 0.159 0.000 0.893 17 E CB 1.505 31.294 29.700 0.148 0.000 1.619 17 E HN 0.297 nan 8.360 nan 0.000 0.464 18 K N 0.254 120.746 120.400 0.154 0.000 2.395 18 K HA 0.262 4.581 4.320 -0.001 0.000 0.283 18 K C 0.728 177.334 176.600 0.011 0.000 1.068 18 K CA 1.512 57.847 56.287 0.080 0.000 1.039 18 K CB -0.458 32.085 32.500 0.072 0.000 0.924 18 K HN 0.684 nan 8.250 nan 0.000 0.468 19 G N 3.561 112.291 108.800 -0.117 0.000 2.175 19 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.244 19 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.244 19 G C -0.361 174.122 174.900 -0.696 0.000 0.982 19 G CA -0.166 44.692 45.100 -0.404 0.000 0.641 19 G HN 0.529 nan 8.290 nan 0.000 0.527 20 F N 0.615 120.530 119.950 -0.057 0.000 2.539 20 F HA 0.720 5.247 4.527 -0.000 0.000 0.318 20 F C 0.177 176.008 175.800 0.052 0.000 1.135 20 F CA -0.662 57.313 58.000 -0.043 0.000 0.915 20 F CB 2.606 41.550 39.000 -0.092 0.000 1.176 20 F HN 0.072 nan 8.300 nan 0.000 0.440 21 S N 2.238 118.110 115.700 0.286 0.000 2.779 21 S HA 0.362 4.832 4.470 -0.001 0.000 0.293 21 S C -0.663 174.083 174.600 0.243 0.000 1.150 21 S CA -0.529 57.797 58.200 0.210 0.000 1.057 21 S CB 0.493 63.774 63.200 0.134 0.000 1.021 21 S HN 0.762 nan 8.310 nan 0.000 0.485 22 D N 2.502 123.030 120.400 0.214 0.000 2.708 22 D HA -0.222 4.418 4.640 -0.001 0.000 0.236 22 D C -0.772 175.675 176.300 0.244 0.000 1.146 22 D CA 0.917 55.027 54.000 0.184 0.000 0.662 22 D CB -1.412 39.461 40.800 0.122 0.000 1.059 22 D HN 0.471 nan 8.370 nan 0.000 0.428 23 F N 0.965 121.014 119.950 0.165 0.000 2.410 23 F HA 0.415 4.941 4.527 -0.001 0.000 0.348 23 F C 0.549 176.445 175.800 0.159 0.000 1.106 23 F CA -0.922 57.200 58.000 0.204 0.000 1.163 23 F CB 0.666 39.885 39.000 0.365 0.000 1.129 23 F HN -0.095 nan 8.300 nan 0.000 0.516 24 N N 5.885 124.484 118.700 -0.169 0.000 2.422 24 N HA 0.267 5.007 4.740 -0.001 0.000 0.264 24 N C -1.248 174.329 175.510 0.112 0.000 1.063 24 N CA -0.209 52.852 53.050 0.018 0.000 0.959 24 N CB 0.398 38.887 38.487 0.004 0.000 1.087 24 N HN 0.352 nan 8.380 nan 0.000 0.483 25 I N 3.239 123.971 120.570 0.271 0.000 2.378 25 I HA 0.142 4.311 4.170 -0.001 0.000 0.291 25 I C 0.321 176.643 176.117 0.342 0.000 0.992 25 I CA -0.600 60.879 61.300 0.299 0.000 1.154 25 I CB 1.012 39.133 38.000 0.203 0.000 1.315 25 I HN 0.562 nan 8.210 nan 0.000 0.448 26 H N 7.977 127.153 119.070 0.178 0.000 2.481 26 H HA 0.487 5.043 4.556 -0.000 0.000 0.339 26 H C -1.586 173.771 175.328 0.047 0.000 1.131 26 H CA -0.134 55.818 56.048 -0.160 0.000 1.301 26 H CB 1.607 31.193 29.762 -0.294 0.000 1.476 26 H HN 0.597 nan 8.280 nan 0.000 0.529 27 Y N 1.202 120.862 120.300 -1.067 0.000 2.638 27 Y HA 0.371 4.920 4.550 -0.001 0.000 0.335 27 Y C -1.824 173.692 175.900 -0.640 0.000 1.155 27 Y CA -1.288 56.437 58.100 -0.625 0.000 1.046 27 Y CB 0.969 39.266 38.460 -0.273 0.000 1.303 27 Y HN 0.469 nan 8.280 nan 0.000 0.460 28 N N 1.120 119.730 118.700 -0.151 0.000 2.399 28 N HA 0.379 5.118 4.740 -0.001 0.000 0.280 28 N C -1.809 173.767 175.510 0.110 0.000 1.008 28 N CA -0.898 52.118 53.050 -0.056 0.000 0.894 28 N CB 2.108 40.738 38.487 0.239 0.000 1.273 28 N HN 0.701 nan 8.380 nan 0.000 0.486 29 E N 1.823 122.060 120.200 0.062 0.000 2.317 29 E HA 0.839 5.188 4.350 -0.001 0.000 0.270 29 E C -1.696 174.970 176.600 0.111 0.000 0.885 29 E CA -0.982 55.503 56.400 0.141 0.000 0.760 29 E CB 1.620 31.462 29.700 0.236 0.000 1.227 29 E HN 0.593 nan 8.360 nan 0.000 0.434 30 A N 2.110 125.004 122.820 0.123 0.000 2.608 30 A HA 0.813 5.132 4.320 -0.001 0.000 0.292 30 A C -0.157 177.494 177.584 0.112 0.000 1.066 30 A CA -0.032 52.072 52.037 0.113 0.000 0.676 30 A CB 1.181 20.262 19.000 0.135 0.000 1.277 30 A HN 1.227 nan 8.150 nan 0.000 0.413 31 G N 0.412 109.269 108.800 0.096 0.000 2.712 31 G HA2 0.159 4.118 3.960 -0.001 0.000 0.683 31 G HA3 0.159 4.118 3.960 -0.001 0.000 0.683 31 G C -1.187 173.757 174.900 0.073 0.000 1.320 31 G CA -0.274 44.881 45.100 0.092 0.000 0.847 31 G HN 1.325 nan 8.290 nan 0.000 0.553 32 N N 0.045 118.778 118.700 0.055 0.000 2.331 32 N HA 0.778 5.517 4.740 -0.001 0.000 0.280 32 N C 0.386 175.903 175.510 0.011 0.000 1.155 32 N CA 0.591 53.661 53.050 0.034 0.000 0.822 32 N CB 1.965 40.463 38.487 0.018 0.000 1.619 32 N HN 2.259 nan 8.380 nan 0.000 0.476 33 G N 0.647 109.453 108.800 0.009 0.000 2.265 33 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.246 33 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.246 33 G C -1.357 173.563 174.900 0.034 0.000 1.299 33 G CA -0.847 44.239 45.100 -0.023 0.000 1.117 33 G HN 0.491 nan 8.290 nan 0.000 0.485 34 E N 0.549 120.787 120.200 0.064 0.000 2.413 34 E HA 0.400 4.749 4.350 -0.001 0.000 0.263 34 E C -0.009 176.740 176.600 0.248 0.000 1.015 34 E CA 0.535 57.036 56.400 0.168 0.000 0.916 34 E CB 0.506 30.407 29.700 0.336 0.000 0.947 34 E HN 0.391 nan 8.360 nan 0.000 0.440 35 T N 2.133 116.748 114.554 0.102 0.000 2.817 35 T HA 0.284 4.634 4.350 -0.001 0.000 0.293 35 T C -0.384 174.363 174.700 0.079 0.000 0.964 35 T CA -0.552 61.591 62.100 0.070 0.000 1.085 35 T CB 0.760 69.612 68.868 -0.026 0.000 0.921 35 T HN 0.092 nan 8.240 nan 0.000 0.502 36 V N 5.139 125.099 119.914 0.078 0.000 2.443 36 V HA 0.435 4.555 4.120 -0.001 0.000 0.293 36 V C -0.221 175.810 176.094 -0.106 0.000 1.021 36 V CA -0.768 61.541 62.300 0.014 0.000 0.848 36 V CB 1.333 33.147 31.823 -0.016 0.000 0.998 36 V HN 0.802 nan 8.190 nan 0.000 0.424 37 I N 5.750 126.225 120.570 -0.157 0.000 2.339 37 I HA 0.458 4.628 4.170 -0.001 0.000 0.290 37 I C -0.094 175.856 176.117 -0.277 0.000 0.994 37 I CA -0.232 60.939 61.300 -0.215 0.000 1.191 37 I CB 1.504 39.357 38.000 -0.244 0.000 1.343 37 I HN 0.427 nan 8.210 nan 0.000 0.458 38 M N 7.431 126.811 119.600 -0.366 0.000 2.180 38 M HA 0.496 4.976 4.480 -0.001 0.000 0.350 38 M C -0.948 175.171 176.300 -0.303 0.000 1.125 38 M CA -0.497 54.452 55.300 -0.585 0.000 1.031 38 M CB 1.593 33.425 32.600 -1.280 0.000 1.623 38 M HN 0.365 nan 8.290 nan 0.000 0.451 39 L N 3.483 124.629 121.223 -0.129 0.000 2.313 39 L HA 0.448 4.788 4.340 -0.001 0.000 0.283 39 L C -0.016 176.948 176.870 0.156 0.000 1.013 39 L CA -1.059 53.759 54.840 -0.037 0.000 0.816 39 L CB 0.901 42.891 42.059 -0.115 0.000 1.236 39 L HN 0.699 nan 8.230 nan 0.000 0.419 40 H N 1.020 120.195 119.070 0.175 0.000 2.581 40 H HA 0.614 5.170 4.556 -0.001 0.000 0.369 40 H C 0.488 175.808 175.328 -0.014 0.000 1.351 40 H CA -0.356 55.729 56.048 0.061 0.000 1.434 40 H CB 0.408 30.154 29.762 -0.028 0.000 1.558 40 H HN 0.571 nan 8.280 nan 0.000 0.608 41 G N -1.511 107.428 108.800 0.231 0.000 2.588 41 G HA2 0.364 4.324 3.960 -0.001 0.000 0.278 41 G HA3 0.364 4.324 3.960 -0.001 0.000 0.278 41 G C 0.722 175.728 174.900 0.178 0.000 1.307 41 G CA -0.628 44.616 45.100 0.240 0.000 1.016 41 G HN 0.943 nan 8.290 nan 0.000 0.503 42 G N -1.246 107.709 108.800 0.259 0.000 3.393 42 G HA2 0.472 4.432 3.960 -0.001 0.000 0.255 42 G HA3 0.472 4.432 3.960 -0.001 0.000 0.255 42 G C 0.685 175.800 174.900 0.358 0.000 1.097 42 G CA 0.497 45.797 45.100 0.333 0.000 0.780 42 G HN 0.857 nan 8.290 nan 0.000 0.540 43 G N 0.442 109.334 108.800 0.153 0.000 2.539 43 G HA2 0.481 4.441 3.960 -0.001 0.000 0.258 43 G HA3 0.481 4.441 3.960 -0.001 0.000 0.258 43 G C -2.648 172.143 174.900 -0.182 0.000 1.202 43 G CA -1.086 43.959 45.100 -0.093 0.000 0.851 43 G HN -0.020 nan 8.290 nan 0.000 0.556 44 P HA 0.156 nan 4.420 nan 0.000 0.262 44 P C 0.969 178.098 177.300 -0.286 0.000 1.182 44 P CA 1.640 64.325 63.100 -0.693 0.000 0.761 44 P CB 0.899 32.082 31.700 -0.862 0.000 0.795 45 G N 1.934 110.638 108.800 -0.161 0.000 2.179 45 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.260 45 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.260 45 G C 0.492 175.351 174.900 -0.069 0.000 0.977 45 G CA -0.001 45.042 45.100 -0.095 0.000 0.641 45 G HN 0.844 nan 8.290 nan 0.000 0.533 46 A N -0.177 122.640 122.820 -0.004 0.000 2.425 46 A HA 0.769 5.089 4.320 -0.001 0.000 0.242 46 A C 0.970 178.366 177.584 -0.313 0.000 1.077 46 A CA 1.293 53.249 52.037 -0.135 0.000 0.781 46 A CB 0.763 19.716 19.000 -0.078 0.000 1.020 46 A HN 2.091 nan 8.150 nan 0.000 0.494 47 G N -0.954 107.576 108.800 -0.449 0.000 2.623 47 G HA2 0.511 4.470 3.960 -0.001 0.000 0.290 47 G HA3 0.511 4.470 3.960 -0.001 0.000 0.290 47 G C 0.569 175.419 174.900 -0.084 0.000 1.437 47 G CA 0.250 45.127 45.100 -0.372 0.000 0.798 47 G HN 1.219 nan 8.290 nan 0.000 0.488 48 G N -0.414 108.514 108.800 0.214 0.000 2.459 48 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.217 48 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.217 48 G C 1.426 176.508 174.900 0.303 0.000 1.183 48 G CA 1.426 46.738 45.100 0.353 0.000 0.776 48 G HN 0.546 nan 8.290 nan 0.000 0.552 49 W N 2.368 123.748 121.300 0.132 0.000 2.355 49 W HA -0.209 4.450 4.660 -0.000 0.000 0.309 49 W C 2.847 179.440 176.519 0.124 0.000 1.206 49 W CA 2.580 60.001 57.345 0.127 0.000 1.284 49 W CB -0.470 29.033 29.460 0.072 0.000 1.145 49 W HN 0.398 nan 8.180 nan 0.000 0.502 50 S N 0.067 115.845 115.700 0.129 0.000 2.383 50 S HA -0.258 4.212 4.470 -0.001 0.000 0.229 50 S C 1.591 176.112 174.600 -0.131 0.000 1.030 50 S CA 1.480 59.663 58.200 -0.028 0.000 1.002 50 S CB -1.129 62.003 63.200 -0.114 0.000 0.829 50 S HN 0.401 nan 8.310 nan 0.000 0.467 51 N N 0.044 118.583 118.700 -0.267 0.000 2.216 51 N HA 0.011 4.751 4.740 -0.001 0.000 0.183 51 N C 0.390 175.467 175.510 -0.722 0.000 1.017 51 N CA 1.264 53.941 53.050 -0.622 0.000 0.861 51 N CB -0.038 37.968 38.487 -0.801 0.000 0.986 51 N HN 0.554 nan 8.380 nan 0.000 0.428 52 Y N -0.502 119.684 120.300 -0.190 0.000 2.660 52 Y HA 0.105 4.655 4.550 -0.001 0.000 0.254 52 Y C 0.922 176.561 175.900 -0.435 0.000 1.176 52 Y CA -0.712 57.216 58.100 -0.288 0.000 1.195 52 Y CB -0.272 38.042 38.460 -0.244 0.000 1.190 52 Y HN 0.162 nan 8.280 nan 0.000 0.535 53 Y N -0.843 119.123 120.300 -0.556 0.000 2.574 53 Y HA -0.006 4.544 4.550 -0.000 0.000 0.294 53 Y C 1.541 177.216 175.900 -0.376 0.000 1.142 53 Y CA 0.631 58.220 58.100 -0.851 0.000 1.314 53 Y CB -0.328 37.514 38.460 -1.031 0.000 0.991 53 Y HN -0.089 nan 8.280 nan 0.000 0.555 54 R N 0.301 120.360 120.500 -0.735 0.000 2.317 54 R HA 0.145 4.485 4.340 -0.001 0.000 0.208 54 R C 0.300 176.483 176.300 -0.195 0.000 0.914 54 R CA 0.746 56.543 56.100 -0.505 0.000 1.060 54 R CB -0.077 29.836 30.300 -0.645 0.000 1.015 54 R HN 0.548 nan 8.270 nan 0.000 0.498 55 N N -0.831 117.796 118.700 -0.121 0.000 2.445 55 N HA -0.046 4.693 4.740 -0.001 0.000 0.204 55 N C 1.416 176.986 175.510 0.099 0.000 1.098 55 N CA -0.009 53.086 53.050 0.075 0.000 0.859 55 N CB 0.262 38.788 38.487 0.065 0.000 1.249 55 N HN -0.145 nan 8.380 nan 0.000 0.462 56 V N 1.318 121.202 119.914 -0.050 0.000 2.282 56 V HA -0.172 3.948 4.120 -0.001 0.000 0.249 56 V C 2.044 178.215 176.094 0.128 0.000 1.057 56 V CA 2.550 64.850 62.300 -0.001 0.000 1.032 56 V CB -1.045 30.741 31.823 -0.063 0.000 0.645 56 V HN 0.393 nan 8.190 nan 0.000 0.447 57 G N -0.269 108.594 108.800 0.104 0.000 2.480 57 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.216 57 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.216 57 G C -0.111 174.881 174.900 0.153 0.000 1.200 57 G CA 1.164 46.342 45.100 0.129 0.000 0.782 57 G HN 0.551 nan 8.290 nan 0.000 0.554 58 P HA -0.043 nan 4.420 nan 0.000 0.216 58 P C 1.420 178.817 177.300 0.162 0.000 1.150 58 P CA 0.735 63.918 63.100 0.138 0.000 0.837 58 P CB -0.112 31.665 31.700 0.128 0.000 0.786 59 F N -1.056 118.942 119.950 0.079 0.000 2.146 59 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 59 F C 2.326 178.243 175.800 0.195 0.000 1.096 59 F CA 1.099 59.175 58.000 0.128 0.000 1.275 59 F CB -1.322 37.708 39.000 0.050 0.000 1.008 59 F HN -0.279 nan 8.300 nan 0.000 0.480 60 V N -0.176 119.927 119.914 0.315 0.000 2.343 60 V HA -0.304 3.816 4.120 -0.001 0.000 0.247 60 V C 1.970 178.147 176.094 0.138 0.000 1.051 60 V CA 2.251 64.678 62.300 0.213 0.000 1.036 60 V CB -0.544 31.378 31.823 0.165 0.000 0.654 60 V HN 0.231 nan 8.190 nan 0.000 0.451 61 D N 0.110 120.580 120.400 0.118 0.000 2.264 61 D HA -0.084 4.555 4.640 -0.001 0.000 0.208 61 D C 1.890 178.210 176.300 0.032 0.000 0.966 61 D CA 1.122 55.160 54.000 0.064 0.000 0.864 61 D CB -0.054 40.780 40.800 0.056 0.000 0.933 61 D HN 0.414 nan 8.370 nan 0.000 0.499 62 A N -0.893 121.959 122.820 0.053 0.000 2.238 62 A HA 0.447 4.767 4.320 -0.001 0.000 0.208 62 A C 1.666 179.173 177.584 -0.129 0.000 1.177 62 A CA 0.856 52.896 52.037 0.004 0.000 0.804 62 A CB -0.331 18.704 19.000 0.058 0.000 0.823 62 A HN 0.394 nan 8.150 nan 0.000 0.482 63 G N -2.315 106.420 108.800 -0.107 0.000 2.141 63 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.195 63 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.195 63 G C -0.277 174.391 174.900 -0.388 0.000 1.012 63 G CA 0.019 44.970 45.100 -0.248 0.000 0.696 63 G HN 0.408 nan 8.290 nan 0.000 0.508 64 Y N -0.714 119.625 120.300 0.064 0.000 2.487 64 Y HA 0.688 5.238 4.550 -0.001 0.000 0.337 64 Y C 0.773 176.728 175.900 0.092 0.000 1.076 64 Y CA -1.132 57.026 58.100 0.097 0.000 1.115 64 Y CB 1.236 39.798 38.460 0.170 0.000 1.235 64 Y HN 0.162 nan 8.280 nan 0.000 0.468 65 R N 1.978 122.624 120.500 0.243 0.000 2.202 65 R HA 0.552 4.892 4.340 -0.001 0.000 0.334 65 R C -1.855 174.535 176.300 0.150 0.000 1.036 65 R CA -0.268 55.922 56.100 0.150 0.000 0.878 65 R CB 0.262 30.620 30.300 0.096 0.000 1.067 65 R HN 0.558 nan 8.270 nan 0.000 0.457 66 V N 7.156 127.147 119.914 0.128 0.000 2.435 66 V HA 0.406 4.526 4.120 -0.001 0.000 0.290 66 V C 0.155 176.276 176.094 0.045 0.000 1.030 66 V CA -0.624 61.714 62.300 0.063 0.000 0.881 66 V CB 1.649 33.507 31.823 0.058 0.000 0.983 66 V HN 0.724 nan 8.190 nan 0.000 0.445 67 I N 5.840 126.400 120.570 -0.017 0.000 2.410 67 I HA 0.394 4.564 4.170 -0.001 0.000 0.286 67 I C -0.700 175.392 176.117 -0.041 0.000 1.009 67 I CA -0.382 60.925 61.300 0.011 0.000 1.111 67 I CB 1.710 39.668 38.000 -0.071 0.000 1.262 67 I HN 0.368 nan 8.210 nan 0.000 0.443 68 L N 7.011 128.261 121.223 0.046 0.000 2.270 68 L HA 0.428 4.768 4.340 -0.001 0.000 0.286 68 L C 0.153 177.095 176.870 0.120 0.000 1.059 68 L CA -0.422 54.452 54.840 0.057 0.000 0.839 68 L CB 0.654 42.810 42.059 0.162 0.000 1.221 68 L HN 0.526 nan 8.230 nan 0.000 0.431 69 K N 2.337 122.780 120.400 0.071 0.000 2.205 69 K HA 0.223 4.543 4.320 -0.001 0.000 0.279 69 K C -0.869 175.859 176.600 0.213 0.000 1.027 69 K CA -0.696 55.643 56.287 0.087 0.000 0.932 69 K CB 1.125 33.600 32.500 -0.041 0.000 1.032 69 K HN 0.383 nan 8.250 nan 0.000 0.466 70 D N 2.152 122.710 120.400 0.262 0.000 2.313 70 D HA 0.142 4.782 4.640 -0.001 0.000 0.239 70 D C -0.457 176.057 176.300 0.358 0.000 1.142 70 D CA 0.032 54.289 54.000 0.428 0.000 0.847 70 D CB 1.566 42.605 40.800 0.399 0.000 1.082 70 D HN 0.353 nan 8.370 nan 0.000 0.480 71 S N 2.596 118.516 115.700 0.366 0.000 2.593 71 S HA 0.250 4.719 4.470 -0.001 0.000 0.269 71 S C -2.215 172.619 174.600 0.391 0.000 1.334 71 S CA -0.958 57.349 58.200 0.178 0.000 1.015 71 S CB 0.506 63.650 63.200 -0.094 0.000 0.912 71 S HN 0.291 nan 8.310 nan 0.000 0.541 72 P HA 0.140 nan 4.420 nan 0.000 0.264 72 P C 0.678 178.280 177.300 0.503 0.000 1.183 72 P CA 1.025 64.448 63.100 0.538 0.000 0.763 72 P CB 0.140 32.088 31.700 0.413 0.000 0.807 73 G N 0.824 109.846 108.800 0.369 0.000 2.143 73 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.248 73 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.248 73 G C -0.308 174.178 174.900 -0.689 0.000 0.991 73 G CA -0.443 44.649 45.100 -0.013 0.000 0.689 73 G HN 0.395 nan 8.290 nan 0.000 0.522 74 F N -0.943 118.735 119.950 -0.454 0.000 2.588 74 F HA 0.609 5.135 4.527 -0.000 0.000 0.310 74 F C 0.840 176.575 175.800 -0.108 0.000 1.082 74 F CA -0.195 57.621 58.000 -0.307 0.000 0.929 74 F CB 1.686 40.730 39.000 0.073 0.000 1.254 74 F HN 0.161 nan 8.300 nan 0.000 0.455 75 N N 1.271 120.078 118.700 0.178 0.000 1.150 75 N HA -0.343 4.397 4.740 -0.001 0.000 0.130 75 N C 0.655 176.322 175.510 0.262 0.000 0.650 75 N CA 2.409 55.581 53.050 0.202 0.000 0.910 75 N CB -0.363 38.203 38.487 0.132 0.000 1.255 75 N HN 0.720 nan 8.380 nan 0.000 0.537 76 K N -0.252 120.247 120.400 0.165 0.000 2.444 76 K HA 0.274 4.594 4.320 -0.001 0.000 0.193 76 K C 0.018 176.796 176.600 0.296 0.000 1.024 76 K CA 0.051 56.418 56.287 0.133 0.000 1.077 76 K CB 0.189 32.544 32.500 -0.241 0.000 0.833 76 K HN 0.191 nan 8.250 nan 0.000 0.517 77 S N 1.179 117.076 115.700 0.328 0.000 2.632 77 S HA 0.090 4.560 4.470 -0.001 0.000 0.267 77 S C -0.094 174.645 174.600 0.231 0.000 1.276 77 S CA -0.732 57.654 58.200 0.310 0.000 0.998 77 S CB 0.732 64.150 63.200 0.363 0.000 0.953 77 S HN 0.110 nan 8.310 nan 0.000 0.547 78 D N 1.402 121.779 120.400 -0.038 0.000 2.400 78 D HA 0.367 5.006 4.640 -0.001 0.000 0.238 78 D C 0.242 176.671 176.300 0.214 0.000 1.157 78 D CA 0.172 54.051 54.000 -0.202 0.000 0.889 78 D CB 0.422 40.598 40.800 -1.040 0.000 1.199 78 D HN 0.564 nan 8.370 nan 0.000 0.436 79 A N 0.782 123.765 122.820 0.272 0.000 2.332 79 A HA 0.549 4.869 4.320 -0.001 0.000 0.258 79 A C -0.296 177.551 177.584 0.438 0.000 1.087 79 A CA -0.337 51.946 52.037 0.411 0.000 0.802 79 A CB 0.912 20.058 19.000 0.244 0.000 1.042 79 A HN 0.382 nan 8.150 nan 0.000 0.489 80 V N 1.690 121.831 119.914 0.378 0.000 3.108 80 V HA 0.471 4.591 4.120 -0.001 0.000 0.287 80 V C -1.527 174.678 176.094 0.184 0.000 1.436 80 V CA -0.484 61.992 62.300 0.294 0.000 1.001 80 V CB 2.133 34.147 31.823 0.318 0.000 1.141 80 V HN 0.872 nan 8.190 nan 0.000 0.443 81 V N 7.204 127.186 119.914 0.112 0.000 2.357 81 V HA 0.536 4.656 4.120 -0.001 0.000 0.284 81 V C 0.235 176.344 176.094 0.025 0.000 1.018 81 V CA -0.315 62.026 62.300 0.068 0.000 0.841 81 V CB 1.475 33.330 31.823 0.053 0.000 0.991 81 V HN 0.865 nan 8.190 nan 0.000 0.437 82 M N 4.258 123.866 119.600 0.012 0.000 2.318 82 M HA 0.409 4.888 4.480 -0.001 0.000 0.347 82 M C 0.260 176.548 176.300 -0.020 0.000 1.175 82 M CA -0.509 54.777 55.300 -0.022 0.000 1.075 82 M CB 1.463 34.054 32.600 -0.015 0.000 1.614 82 M HN 0.751 nan 8.290 nan 0.000 0.456 83 D N -0.017 120.364 120.400 -0.032 0.000 2.431 83 D HA 0.158 4.798 4.640 -0.001 0.000 0.213 83 D C -0.200 176.093 176.300 -0.012 0.000 1.130 83 D CA 0.084 54.074 54.000 -0.017 0.000 0.834 83 D CB 0.394 41.182 40.800 -0.020 0.000 0.985 83 D HN 0.542 nan 8.370 nan 0.000 0.504 84 E N 0.312 120.499 120.200 -0.022 0.000 2.320 84 E HA 0.265 4.615 4.350 -0.001 0.000 0.264 84 E C -0.607 175.982 176.600 -0.019 0.000 0.923 84 E CA -1.106 55.284 56.400 -0.018 0.000 0.796 84 E CB 1.586 31.261 29.700 -0.040 0.000 1.262 84 E HN 0.106 nan 8.360 nan 0.000 0.428 85 Q N 1.327 121.118 119.800 -0.015 0.000 2.283 85 Q HA -0.014 4.325 4.340 -0.001 0.000 0.301 85 Q C 0.431 176.238 176.000 -0.321 0.000 1.063 85 Q CA 0.509 56.257 55.803 -0.093 0.000 0.952 85 Q CB 0.665 29.379 28.738 -0.041 0.000 1.166 85 Q HN 0.430 nan 8.270 nan 0.000 0.381 86 R N 2.859 122.999 120.500 -0.600 0.000 2.127 86 R HA -0.160 4.179 4.340 -0.001 0.000 0.238 86 R C 2.115 178.090 176.300 -0.542 0.000 1.134 86 R CA 1.373 57.141 56.100 -0.553 0.000 0.975 86 R CB -0.630 29.317 30.300 -0.588 0.000 0.865 86 R HN 0.949 nan 8.270 nan 0.000 0.447 87 G N 1.564 109.912 108.800 -0.754 0.000 2.440 87 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 87 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 87 G C 1.358 176.157 174.900 -0.168 0.000 1.154 87 G CA 0.446 45.316 45.100 -0.383 0.000 0.767 87 G HN 0.192 nan 8.290 nan 0.000 0.552 88 L N 0.737 121.867 121.223 -0.155 0.000 2.044 88 L HA 0.062 4.401 4.340 -0.001 0.000 0.205 88 L C 2.912 179.785 176.870 0.004 0.000 1.075 88 L CA 1.373 56.177 54.840 -0.059 0.000 0.747 88 L CB -0.516 41.504 42.059 -0.065 0.000 0.903 88 L HN 0.071 nan 8.230 nan 0.000 0.435 89 V N 0.456 120.359 119.914 -0.018 0.000 2.343 89 V HA -0.275 3.845 4.120 -0.001 0.000 0.247 89 V C 2.379 178.571 176.094 0.164 0.000 1.051 89 V CA 1.890 64.238 62.300 0.080 0.000 1.036 89 V CB -1.030 30.807 31.823 0.022 0.000 0.654 89 V HN 0.500 nan 8.190 nan 0.000 0.451 90 N N 0.597 119.328 118.700 0.052 0.000 2.166 90 N HA -0.104 4.635 4.740 -0.001 0.000 0.186 90 N C 1.852 177.397 175.510 0.058 0.000 1.019 90 N CA 1.614 54.681 53.050 0.029 0.000 0.856 90 N CB -0.540 37.914 38.487 -0.055 0.000 0.993 90 N HN 0.502 nan 8.380 nan 0.000 0.426 91 A N 1.159 124.050 122.820 0.119 0.000 1.930 91 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 91 A C 2.220 180.014 177.584 0.350 0.000 1.175 91 A CA 1.116 53.327 52.037 0.290 0.000 0.627 91 A CB -0.365 18.800 19.000 0.275 0.000 0.815 91 A HN 0.218 nan 8.150 nan 0.000 0.443 92 R N -0.485 120.175 120.500 0.266 0.000 2.120 92 R HA -0.051 4.289 4.340 -0.001 0.000 0.234 92 R C 2.394 178.715 176.300 0.035 0.000 1.123 92 R CA 1.134 57.377 56.100 0.238 0.000 0.975 92 R CB -0.405 30.076 30.300 0.302 0.000 0.866 92 R HN 0.516 nan 8.270 nan 0.000 0.446 93 A N 0.523 123.279 122.820 -0.107 0.000 1.930 93 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 93 A C 2.297 179.757 177.584 -0.207 0.000 1.175 93 A CA 1.143 52.916 52.037 -0.440 0.000 0.627 93 A CB -0.369 18.304 19.000 -0.544 0.000 0.815 93 A HN 0.105 nan 8.150 nan 0.000 0.443 94 V N 0.419 120.296 119.914 -0.062 0.000 2.343 94 V HA -0.274 3.845 4.120 -0.001 0.000 0.247 94 V C 2.535 178.625 176.094 -0.007 0.000 1.051 94 V CA 2.380 64.642 62.300 -0.064 0.000 1.036 94 V CB -0.669 31.106 31.823 -0.080 0.000 0.654 94 V HN 0.711 nan 8.190 nan 0.000 0.451 95 K N 0.405 120.861 120.400 0.094 0.000 2.057 95 K HA -0.145 4.175 4.320 -0.001 0.000 0.207 95 K C 2.183 178.707 176.600 -0.127 0.000 1.049 95 K CA 1.668 57.911 56.287 -0.074 0.000 0.931 95 K CB -0.638 31.524 32.500 -0.565 0.000 0.714 95 K HN 0.470 nan 8.250 nan 0.000 0.440 96 G N 1.839 110.561 108.800 -0.130 0.000 2.440 96 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.218 96 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.218 96 G C 1.478 176.314 174.900 -0.108 0.000 1.154 96 G CA 0.970 46.001 45.100 -0.114 0.000 0.767 96 G HN 0.376 nan 8.290 nan 0.000 0.552 97 L N -0.358 120.781 121.223 -0.139 0.000 2.056 97 L HA 0.065 4.405 4.340 -0.001 0.000 0.207 97 L C 2.914 179.689 176.870 -0.158 0.000 1.078 97 L CA 1.341 56.082 54.840 -0.165 0.000 0.749 97 L CB -0.139 41.780 42.059 -0.233 0.000 0.901 97 L HN 0.229 nan 8.230 nan 0.000 0.433 98 M N -0.387 119.132 119.600 -0.135 0.000 2.117 98 M HA -0.216 4.264 4.480 -0.001 0.000 0.262 98 M C 1.776 178.028 176.300 -0.079 0.000 1.065 98 M CA 1.777 57.012 55.300 -0.108 0.000 1.114 98 M CB -0.518 32.040 32.600 -0.069 0.000 1.361 98 M HN 0.254 nan 8.290 nan 0.000 0.408 99 D N 0.613 120.968 120.400 -0.075 0.000 2.097 99 D HA -0.112 4.527 4.640 -0.001 0.000 0.195 99 D C 1.998 178.274 176.300 -0.039 0.000 0.989 99 D CA 1.740 55.707 54.000 -0.056 0.000 0.827 99 D CB -0.291 40.475 40.800 -0.057 0.000 0.966 99 D HN 0.350 nan 8.370 nan 0.000 0.456 100 A N 0.302 123.097 122.820 -0.042 0.000 2.019 100 A HA -0.072 4.247 4.320 -0.001 0.000 0.219 100 A C 2.082 179.656 177.584 -0.018 0.000 1.164 100 A CA 0.844 52.869 52.037 -0.019 0.000 0.644 100 A CB -0.453 18.541 19.000 -0.010 0.000 0.805 100 A HN 0.253 nan 8.150 nan 0.000 0.449 101 L N -0.889 120.306 121.223 -0.046 0.000 2.700 101 L HA 0.128 4.467 4.340 -0.001 0.000 0.234 101 L C -0.423 176.430 176.870 -0.028 0.000 1.156 101 L CA -0.113 54.704 54.840 -0.037 0.000 0.946 101 L CB -0.169 41.840 42.059 -0.083 0.000 1.216 101 L HN 0.228 nan 8.230 nan 0.000 0.493 102 D N 1.085 121.469 120.400 -0.027 0.000 2.772 102 D HA -0.179 4.460 4.640 -0.001 0.000 0.233 102 D C -0.038 176.247 176.300 -0.025 0.000 1.143 102 D CA 0.946 54.934 54.000 -0.020 0.000 0.700 102 D CB -1.170 39.625 40.800 -0.008 0.000 1.076 102 D HN 0.319 nan 8.370 nan 0.000 0.430 103 I N 0.877 121.423 120.570 -0.039 0.000 2.312 103 I HA 0.086 4.256 4.170 -0.001 0.000 0.290 103 I C 1.468 177.566 176.117 -0.032 0.000 1.008 103 I CA -0.708 60.567 61.300 -0.042 0.000 1.226 103 I CB 1.274 39.234 38.000 -0.066 0.000 1.371 103 I HN -0.243 nan 8.210 nan 0.000 0.468 104 D N 4.924 125.310 120.400 -0.024 0.000 2.091 104 D HA -0.017 4.623 4.640 -0.001 0.000 0.199 104 D C 0.927 177.226 176.300 -0.002 0.000 0.980 104 D CA 1.307 55.299 54.000 -0.013 0.000 0.831 104 D CB 0.307 41.100 40.800 -0.011 0.000 0.987 104 D HN 0.440 nan 8.370 nan 0.000 0.460 105 R N -0.365 120.121 120.500 -0.024 0.000 2.725 105 R HA 0.619 4.959 4.340 -0.001 0.000 0.277 105 R C -1.818 174.420 176.300 -0.102 0.000 0.987 105 R CA -0.558 55.525 56.100 -0.029 0.000 0.901 105 R CB 2.229 32.505 30.300 -0.040 0.000 1.207 105 R HN 0.026 nan 8.270 nan 0.000 0.463 106 A N 2.692 125.438 122.820 -0.123 0.000 2.486 106 A HA 0.473 4.793 4.320 -0.001 0.000 0.300 106 A C -1.476 175.991 177.584 -0.195 0.000 1.048 106 A CA -0.793 51.126 52.037 -0.197 0.000 0.696 106 A CB 1.185 20.073 19.000 -0.187 0.000 1.278 106 A HN 0.770 nan 8.150 nan 0.000 0.405 107 H N 1.062 120.110 119.070 -0.036 0.000 2.562 107 H HA 0.512 5.068 4.556 -0.000 0.000 0.352 107 H C -0.626 174.650 175.328 -0.087 0.000 1.125 107 H CA 0.197 56.231 56.048 -0.023 0.000 1.379 107 H CB 1.011 30.764 29.762 -0.015 0.000 1.464 107 H HN 0.476 nan 8.280 nan 0.000 0.563 108 L N 2.294 123.554 121.223 0.061 0.000 2.365 108 L HA 0.407 4.747 4.340 -0.001 0.000 0.273 108 L C -0.410 176.456 176.870 -0.007 0.000 1.000 108 L CA -1.010 53.798 54.840 -0.053 0.000 0.819 108 L CB 2.218 44.211 42.059 -0.111 0.000 1.284 108 L HN 0.196 nan 8.230 nan 0.000 0.418 109 V N 1.413 121.278 119.914 -0.081 0.000 2.444 109 V HA 0.723 4.843 4.120 -0.001 0.000 0.294 109 V C 0.193 176.275 176.094 -0.020 0.000 1.022 109 V CA -0.417 61.860 62.300 -0.038 0.000 0.850 109 V CB 1.698 33.430 31.823 -0.150 0.000 0.992 109 V HN 0.893 nan 8.190 nan 0.000 0.426 110 G N 2.804 111.646 108.800 0.070 0.000 2.666 110 G HA2 0.516 4.476 3.960 -0.001 0.000 0.303 110 G HA3 0.516 4.476 3.960 -0.001 0.000 0.303 110 G C -1.119 173.861 174.900 0.133 0.000 1.412 110 G CA -0.652 44.506 45.100 0.096 0.000 0.979 110 G HN 0.624 nan 8.290 nan 0.000 0.507 111 N N 1.745 120.553 118.700 0.180 0.000 2.419 111 N HA 0.487 5.227 4.740 -0.001 0.000 0.277 111 N C 0.857 176.509 175.510 0.237 0.000 1.006 111 N CA 0.751 53.896 53.050 0.158 0.000 0.923 111 N CB 1.698 40.264 38.487 0.131 0.000 1.140 111 N HN 0.743 nan 8.380 nan 0.000 0.488 112 S N 3.735 119.615 115.700 0.300 0.000 4.150 112 S HA -0.384 4.086 4.470 -0.001 0.000 0.551 112 S C 1.376 176.188 174.600 0.354 0.000 1.874 112 S CA 1.928 60.371 58.200 0.406 0.000 4.241 112 S CB -1.640 61.905 63.200 0.574 0.000 0.292 112 S HN 0.833 nan 8.310 nan 0.000 0.469 113 M N 1.530 121.370 119.600 0.400 0.000 2.149 113 M HA -0.008 4.472 4.480 -0.001 0.000 0.261 113 M C 1.989 178.359 176.300 0.117 0.000 1.064 113 M CA 2.591 58.108 55.300 0.363 0.000 1.102 113 M CB -1.034 31.771 32.600 0.342 0.000 1.369 113 M HN 0.676 nan 8.290 nan 0.000 0.408 114 G N -0.887 107.956 108.800 0.073 0.000 2.422 114 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.218 114 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.218 114 G C 1.363 176.294 174.900 0.053 0.000 1.140 114 G CA 0.735 45.834 45.100 -0.001 0.000 0.775 114 G HN 0.617 nan 8.290 nan 0.000 0.545 115 G N 0.993 109.860 108.800 0.113 0.000 2.394 115 G HA2 0.108 4.068 3.960 -0.001 0.000 0.215 115 G HA3 0.108 4.068 3.960 -0.001 0.000 0.215 115 G C 2.019 176.992 174.900 0.121 0.000 1.165 115 G CA 1.369 46.538 45.100 0.114 0.000 0.784 115 G HN 0.568 nan 8.290 nan 0.000 0.535 116 A N 0.456 123.364 122.820 0.147 0.000 1.902 116 A HA -0.010 4.310 4.320 -0.001 0.000 0.217 116 A C 2.524 180.137 177.584 0.049 0.000 1.181 116 A CA 2.428 54.544 52.037 0.131 0.000 0.623 116 A CB -0.971 18.145 19.000 0.193 0.000 0.818 116 A HN 0.283 nan 8.150 nan 0.000 0.443 117 T N 0.437 114.996 114.554 0.008 0.000 2.684 117 T HA -0.076 4.274 4.350 -0.001 0.000 0.267 117 T C 2.231 176.979 174.700 0.080 0.000 1.036 117 T CA 1.756 63.856 62.100 0.001 0.000 1.148 117 T CB -0.513 68.328 68.868 -0.046 0.000 0.863 117 T HN 0.610 nan 8.240 nan 0.000 0.436 118 A N 1.057 123.919 122.820 0.071 0.000 1.908 118 A HA -0.009 4.311 4.320 -0.001 0.000 0.218 118 A C 2.324 180.006 177.584 0.163 0.000 1.181 118 A CA 1.253 53.351 52.037 0.102 0.000 0.627 118 A CB -0.861 18.178 19.000 0.065 0.000 0.818 118 A HN 0.476 nan 8.150 nan 0.000 0.445 119 L N -0.363 120.936 121.223 0.127 0.000 2.046 119 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 119 L C 2.442 179.372 176.870 0.099 0.000 1.077 119 L CA 1.313 56.223 54.840 0.117 0.000 0.747 119 L CB -0.594 41.527 42.059 0.104 0.000 0.896 119 L HN 0.453 nan 8.230 nan 0.000 0.432 120 N N -0.341 118.409 118.700 0.082 0.000 2.166 120 N HA -0.218 4.521 4.740 -0.001 0.000 0.186 120 N C 1.881 177.408 175.510 0.029 0.000 1.019 120 N CA 1.456 54.523 53.050 0.028 0.000 0.856 120 N CB -0.157 38.334 38.487 0.007 0.000 0.993 120 N HN 0.217 nan 8.380 nan 0.000 0.426 121 F N 1.998 121.958 119.950 0.017 0.000 2.102 121 F HA -0.115 4.412 4.527 -0.001 0.000 0.298 121 F C 2.405 178.243 175.800 0.063 0.000 1.105 121 F CA 1.342 59.401 58.000 0.098 0.000 1.239 121 F CB -0.232 38.849 39.000 0.134 0.000 0.991 121 F HN -0.027 nan 8.300 nan 0.000 0.474 122 A N 0.311 123.303 122.820 0.288 0.000 1.972 122 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 122 A C 2.222 179.819 177.584 0.022 0.000 1.169 122 A CA 1.781 53.930 52.037 0.187 0.000 0.635 122 A CB -1.041 18.067 19.000 0.181 0.000 0.810 122 A HN 0.515 nan 8.150 nan 0.000 0.446 123 L N -1.031 120.169 121.223 -0.039 0.000 2.095 123 L HA -0.073 4.266 4.340 -0.001 0.000 0.204 123 L C 2.535 179.269 176.870 -0.226 0.000 1.080 123 L CA 0.978 55.761 54.840 -0.096 0.000 0.759 123 L CB -0.419 41.596 42.059 -0.074 0.000 0.914 123 L HN 0.287 nan 8.230 nan 0.000 0.439 124 E N -0.355 119.585 120.200 -0.433 0.000 2.158 124 E HA -0.067 4.283 4.350 -0.001 0.000 0.191 124 E C 0.054 176.100 176.600 -0.922 0.000 0.982 124 E CA 1.028 56.957 56.400 -0.785 0.000 0.823 124 E CB 0.129 29.086 29.700 -1.240 0.000 0.766 124 E HN 0.516 nan 8.360 nan 0.000 0.468 125 Y N 0.507 120.581 120.300 -0.377 0.000 2.495 125 Y HA 0.234 4.784 4.550 -0.001 0.000 0.362 125 Y C -1.664 174.092 175.900 -0.240 0.000 0.956 125 Y CA -1.860 55.998 58.100 -0.403 0.000 1.127 125 Y CB 1.001 39.000 38.460 -0.768 0.000 1.173 125 Y HN -0.028 nan 8.280 nan 0.000 0.639 126 P HA -0.180 nan 4.420 nan 0.000 0.219 126 P C 0.357 177.699 177.300 0.070 0.000 1.146 126 P CA 1.562 64.684 63.100 0.036 0.000 0.808 126 P CB 0.525 32.233 31.700 0.013 0.000 0.779 127 D N -0.974 119.460 120.400 0.058 0.000 2.340 127 D HA 0.014 4.653 4.640 -0.001 0.000 0.220 127 D C 1.597 177.945 176.300 0.080 0.000 1.039 127 D CA 0.344 54.380 54.000 0.059 0.000 0.866 127 D CB 0.018 40.841 40.800 0.039 0.000 0.913 127 D HN 0.116 nan 8.370 nan 0.000 0.523 128 R N 0.019 120.597 120.500 0.130 0.000 2.397 128 R HA 0.312 4.652 4.340 -0.001 0.000 0.241 128 R C 0.579 177.075 176.300 0.327 0.000 0.914 128 R CA -0.256 55.962 56.100 0.198 0.000 1.071 128 R CB 1.140 31.559 30.300 0.199 0.000 1.116 128 R HN 0.226 nan 8.270 nan 0.000 0.524 129 I N -0.501 120.255 120.570 0.309 0.000 2.562 129 I HA 0.428 4.597 4.170 -0.001 0.000 0.301 129 I C 0.581 176.773 176.117 0.125 0.000 1.003 129 I CA -0.559 60.899 61.300 0.263 0.000 1.127 129 I CB 1.985 40.208 38.000 0.372 0.000 1.304 129 I HN 0.088 nan 8.210 nan 0.000 0.446 130 G N 5.616 114.454 108.800 0.064 0.000 2.992 130 G HA2 0.282 4.242 3.960 -0.001 0.000 0.195 130 G HA3 0.282 4.242 3.960 -0.001 0.000 0.195 130 G C -0.334 174.713 174.900 0.245 0.000 2.032 130 G CA -0.287 44.857 45.100 0.074 0.000 0.831 130 G HN 0.515 nan 8.290 nan 0.000 0.647 131 K N -0.440 120.252 120.400 0.488 0.000 2.095 131 K HA 0.580 4.900 4.320 -0.001 0.000 0.252 131 K C -1.436 175.364 176.600 0.334 0.000 0.977 131 K CA -0.580 55.915 56.287 0.347 0.000 0.900 131 K CB 2.032 34.645 32.500 0.189 0.000 1.060 131 K HN 0.174 nan 8.250 nan 0.000 0.449 132 L N 2.948 124.373 121.223 0.336 0.000 2.325 132 L HA 0.454 4.794 4.340 -0.001 0.000 0.281 132 L C -1.558 175.443 176.870 0.219 0.000 1.004 132 L CA -0.417 54.568 54.840 0.242 0.000 0.823 132 L CB 1.072 43.252 42.059 0.202 0.000 1.236 132 L HN 0.453 nan 8.230 nan 0.000 0.415 133 I N 6.079 126.743 120.570 0.157 0.000 2.389 133 I HA 0.438 4.608 4.170 -0.001 0.000 0.288 133 I C -0.746 175.413 176.117 0.070 0.000 0.999 133 I CA -0.114 61.239 61.300 0.089 0.000 1.129 133 I CB 1.594 39.661 38.000 0.112 0.000 1.288 133 I HN 0.435 nan 8.210 nan 0.000 0.444 134 L N 6.450 127.691 121.223 0.030 0.000 2.322 134 L HA 0.618 4.958 4.340 -0.001 0.000 0.281 134 L C -0.412 176.460 176.870 0.004 0.000 1.014 134 L CA -0.495 54.374 54.840 0.048 0.000 0.815 134 L CB 1.623 43.735 42.059 0.089 0.000 1.247 134 L HN 0.500 nan 8.230 nan 0.000 0.421 135 M N 3.260 122.849 119.600 -0.017 0.000 2.018 135 M HA 0.336 4.816 4.480 -0.001 0.000 0.311 135 M C 0.455 176.544 176.300 -0.351 0.000 0.928 135 M CA -0.459 54.765 55.300 -0.126 0.000 0.911 135 M CB 0.655 33.227 32.600 -0.046 0.000 1.447 135 M HN 0.771 nan 8.290 nan 0.000 0.407 136 G N 6.297 114.606 108.800 -0.819 0.000 2.393 136 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.299 136 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.299 136 G C -2.517 172.142 174.900 -0.401 0.000 0.990 136 G CA -0.491 43.849 45.100 -1.266 0.000 1.118 136 G HN 0.497 nan 8.290 nan 0.000 0.513 137 P HA 0.345 nan 4.420 nan 0.000 0.269 137 P C 0.869 178.307 177.300 0.229 0.000 1.209 137 P CA 0.814 63.983 63.100 0.114 0.000 0.776 137 P CB 1.090 32.891 31.700 0.168 0.000 0.876 138 G N 0.054 109.016 108.800 0.270 0.000 2.552 138 G HA2 0.493 4.452 3.960 -0.001 0.000 0.318 138 G HA3 0.493 4.452 3.960 -0.001 0.000 0.318 138 G C 0.593 175.684 174.900 0.318 0.000 1.240 138 G CA -0.548 44.708 45.100 0.260 0.000 1.002 138 G HN 0.736 nan 8.290 nan 0.000 0.493 139 G N -1.532 107.407 108.800 0.231 0.000 2.168 139 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.257 139 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.257 139 G C 0.721 175.724 174.900 0.172 0.000 0.997 139 G CA 0.570 45.814 45.100 0.240 0.000 0.708 139 G HN 0.695 nan 8.290 nan 0.000 0.520 140 L N 0.564 121.845 121.223 0.096 0.000 2.737 140 L HA 0.469 4.809 4.340 -0.001 0.000 0.236 140 L C 1.743 178.506 176.870 -0.179 0.000 1.219 140 L CA 0.488 55.257 54.840 -0.118 0.000 1.021 140 L CB -0.587 41.252 42.059 -0.366 0.000 1.291 140 L HN 0.956 nan 8.230 nan 0.000 0.470 141 G N 0.887 109.701 108.800 0.024 0.000 2.642 141 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.231 141 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.231 141 G C -2.641 172.358 174.900 0.165 0.000 1.338 141 G CA -0.712 44.421 45.100 0.055 0.000 0.883 141 G HN 0.166 nan 8.290 nan 0.000 0.570 142 P HA 0.444 nan 4.420 nan 0.000 0.272 142 P C -0.058 177.354 177.300 0.187 0.000 1.230 142 P CA 0.390 63.550 63.100 0.100 0.000 0.788 142 P CB 1.511 33.224 31.700 0.021 0.000 0.949 143 S N 1.173 116.890 115.700 0.028 0.000 2.616 143 S HA 0.311 4.781 4.470 -0.001 0.000 0.277 143 S C 1.255 175.798 174.600 -0.095 0.000 1.234 143 S CA -0.706 57.456 58.200 -0.063 0.000 1.028 143 S CB 0.093 63.199 63.200 -0.156 0.000 0.988 143 S HN 0.243 nan 8.310 nan 0.000 0.522 144 M N 3.112 122.612 119.600 -0.166 0.000 2.556 144 M HA 0.216 4.696 4.480 -0.001 0.000 0.245 144 M C -0.123 175.666 176.300 -0.853 0.000 1.128 144 M CA 0.886 55.897 55.300 -0.482 0.000 1.069 144 M CB -0.952 31.296 32.600 -0.586 0.000 1.469 144 M HN 0.751 nan 8.290 nan 0.000 0.494 145 F N -0.828 119.085 119.950 -0.063 0.000 2.671 145 F HA 0.389 4.915 4.527 -0.000 0.000 0.303 145 F C 1.102 176.866 175.800 -0.061 0.000 0.935 145 F CA -0.517 57.447 58.000 -0.059 0.000 1.136 145 F CB -0.147 38.815 39.000 -0.064 0.000 0.929 145 F HN -0.135 nan 8.300 nan 0.000 0.659 146 A N 2.085 124.956 122.820 0.084 0.000 2.320 146 A HA 0.581 4.901 4.320 -0.001 0.000 0.287 146 A C -2.423 175.152 177.584 -0.015 0.000 1.181 146 A CA -1.351 50.699 52.037 0.021 0.000 0.831 146 A CB -0.441 18.547 19.000 -0.021 0.000 1.102 146 A HN -0.089 nan 8.150 nan 0.000 0.513 147 P HA 0.286 nan 4.420 nan 0.000 0.269 147 P C -0.430 176.855 177.300 -0.025 0.000 1.209 147 P CA 0.420 63.510 63.100 -0.016 0.000 0.776 147 P CB 0.496 32.192 31.700 -0.006 0.000 0.876 148 M N 2.740 122.323 119.600 -0.030 0.000 2.591 148 M HA 0.416 4.896 4.480 -0.001 0.000 0.306 148 M C -2.099 174.184 176.300 -0.028 0.000 1.190 148 M CA -1.889 53.390 55.300 -0.034 0.000 0.889 148 M CB 1.791 34.365 32.600 -0.043 0.000 1.728 148 M HN 0.291 nan 8.290 nan 0.000 0.458 149 P HA 0.241 nan 4.420 nan 0.000 0.271 149 P C -1.042 176.256 177.300 -0.003 0.000 1.216 149 P CA 0.015 63.108 63.100 -0.012 0.000 0.776 149 P CB 0.646 32.354 31.700 0.014 0.000 0.881 150 M N 1.105 120.690 119.600 -0.025 0.000 2.157 150 M HA 0.028 4.507 4.480 -0.001 0.000 0.304 150 M C 1.799 178.116 176.300 0.028 0.000 1.171 150 M CA 0.078 55.364 55.300 -0.024 0.000 1.157 150 M CB 0.237 32.788 32.600 -0.082 0.000 1.403 150 M HN 0.446 nan 8.290 nan 0.000 0.473 151 E N 1.259 121.477 120.200 0.029 0.000 2.086 151 E HA -0.208 4.142 4.350 -0.001 0.000 0.200 151 E C 1.826 178.500 176.600 0.123 0.000 1.012 151 E CA 1.643 58.080 56.400 0.062 0.000 0.812 151 E CB -0.369 29.356 29.700 0.041 0.000 0.743 151 E HN 1.025 nan 8.360 nan 0.000 0.453 152 G N 1.315 110.186 108.800 0.119 0.000 2.422 152 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.218 152 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.218 152 G C 1.548 176.756 174.900 0.513 0.000 1.146 152 G CA 0.397 45.668 45.100 0.285 0.000 0.769 152 G HN 0.086 nan 8.290 nan 0.000 0.547 153 I N 0.739 121.535 120.570 0.376 0.000 2.315 153 I HA -0.064 4.106 4.170 -0.001 0.000 0.248 153 I C 2.596 178.964 176.117 0.417 0.000 1.117 153 I CA 1.122 62.659 61.300 0.395 0.000 1.404 153 I CB -0.681 37.428 38.000 0.183 0.000 1.071 153 I HN 0.227 nan 8.210 nan 0.000 0.419 154 K N 0.548 121.117 120.400 0.281 0.000 2.057 154 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 154 K C 2.156 178.906 176.600 0.249 0.000 1.049 154 K CA 1.117 57.553 56.287 0.248 0.000 0.931 154 K CB -0.138 32.449 32.500 0.146 0.000 0.714 154 K HN 0.266 nan 8.250 nan 0.000 0.440 155 L N 0.971 122.323 121.223 0.215 0.000 2.156 155 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 155 L C 2.428 179.376 176.870 0.131 0.000 1.095 155 L CA 0.488 55.420 54.840 0.154 0.000 0.770 155 L CB -0.254 41.882 42.059 0.129 0.000 0.914 155 L HN 0.207 nan 8.230 nan 0.000 0.439 156 L N -0.947 120.384 121.223 0.181 0.000 2.017 156 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 156 L C 2.356 179.273 176.870 0.078 0.000 1.073 156 L CA 1.712 56.587 54.840 0.058 0.000 0.745 156 L CB -0.243 41.897 42.059 0.135 0.000 0.894 156 L HN 0.041 nan 8.230 nan 0.000 0.432 157 F N 0.158 120.274 119.950 0.276 0.000 2.325 157 F HA -0.145 4.382 4.527 -0.001 0.000 0.299 157 F C 2.587 178.519 175.800 0.220 0.000 1.090 157 F CA 1.498 59.677 58.000 0.297 0.000 1.392 157 F CB -0.188 38.943 39.000 0.219 0.000 1.053 157 F HN 0.065 nan 8.300 nan 0.000 0.521 158 K N 0.413 120.991 120.400 0.298 0.000 2.057 158 K HA -0.182 4.138 4.320 -0.001 0.000 0.206 158 K C 2.085 178.766 176.600 0.135 0.000 1.050 158 K CA 1.088 57.490 56.287 0.191 0.000 0.935 158 K CB -0.303 32.277 32.500 0.133 0.000 0.715 158 K HN 0.209 nan 8.250 nan 0.000 0.439 159 L N 0.623 121.886 121.223 0.067 0.000 2.093 159 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 159 L C 1.808 178.664 176.870 -0.024 0.000 1.085 159 L CA 1.604 56.431 54.840 -0.022 0.000 0.755 159 L CB -0.539 41.433 42.059 -0.146 0.000 0.904 159 L HN 0.223 nan 8.230 nan 0.000 0.435 160 Y N -0.795 119.519 120.300 0.022 0.000 2.181 160 Y HA -0.240 4.310 4.550 -0.001 0.000 0.288 160 Y C 2.465 178.425 175.900 0.100 0.000 1.146 160 Y CA 1.490 59.610 58.100 0.033 0.000 1.164 160 Y CB -0.271 38.214 38.460 0.041 0.000 0.982 160 Y HN 0.320 nan 8.280 nan 0.000 0.515 161 A N -0.287 122.709 122.820 0.295 0.000 1.935 161 A HA -0.025 4.295 4.320 -0.001 0.000 0.214 161 A C 0.616 178.292 177.584 0.153 0.000 1.178 161 A CA 0.964 53.133 52.037 0.219 0.000 0.640 161 A CB -0.117 19.009 19.000 0.211 0.000 0.825 161 A HN 0.428 nan 8.150 nan 0.000 0.447 162 E N 0.866 121.146 120.200 0.133 0.000 3.374 162 E HA 0.214 4.564 4.350 -0.001 0.000 0.223 162 E C -2.841 173.824 176.600 0.109 0.000 1.210 162 E CA -2.111 54.353 56.400 0.108 0.000 0.987 162 E CB 1.099 30.853 29.700 0.090 0.000 1.322 162 E HN 0.335 nan 8.360 nan 0.000 0.404 163 P HA -0.039 nan 4.420 nan 0.000 0.267 163 P C -0.392 177.089 177.300 0.303 0.000 1.205 163 P CA 0.296 63.517 63.100 0.202 0.000 0.765 163 P CB 1.110 32.917 31.700 0.177 0.000 0.828 164 S N 2.063 117.894 115.700 0.218 0.000 2.552 164 S HA 0.164 4.634 4.470 -0.001 0.000 0.272 164 S C 0.350 174.630 174.600 -0.533 0.000 1.150 164 S CA -0.686 57.476 58.200 -0.064 0.000 0.849 164 S CB 0.780 63.959 63.200 -0.037 0.000 1.113 164 S HN 0.355 nan 8.310 nan 0.000 0.458 165 Y N 1.596 121.169 120.300 -1.211 0.000 2.165 165 Y HA -0.081 4.468 4.550 -0.000 0.000 0.286 165 Y C 2.339 177.929 175.900 -0.518 0.000 1.155 165 Y CA 2.625 60.032 58.100 -1.154 0.000 1.164 165 Y CB -0.109 37.670 38.460 -1.135 0.000 0.978 165 Y HN 0.938 nan 8.280 nan 0.000 0.513 166 E N -0.547 119.510 120.200 -0.238 0.000 2.072 166 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 166 E C 2.080 178.569 176.600 -0.186 0.000 0.985 166 E CA 2.148 58.448 56.400 -0.168 0.000 0.801 166 E CB -0.547 29.107 29.700 -0.076 0.000 0.750 166 E HN 0.423 nan 8.360 nan 0.000 0.452 167 T N 1.006 115.464 114.554 -0.161 0.000 2.867 167 T HA -0.091 4.258 4.350 -0.001 0.000 0.268 167 T C 1.668 176.270 174.700 -0.162 0.000 1.057 167 T CA 1.008 63.039 62.100 -0.114 0.000 1.136 167 T CB -0.294 68.540 68.868 -0.057 0.000 0.874 167 T HN 0.149 nan 8.240 nan 0.000 0.466 168 L N 1.650 122.730 121.223 -0.239 0.000 2.017 168 L HA 0.031 4.371 4.340 -0.001 0.000 0.208 168 L C 2.284 178.971 176.870 -0.306 0.000 1.073 168 L CA 1.898 56.577 54.840 -0.269 0.000 0.745 168 L CB -0.541 41.339 42.059 -0.298 0.000 0.894 168 L HN 0.053 nan 8.230 nan 0.000 0.432 169 K N -0.993 119.178 120.400 -0.382 0.000 2.057 169 K HA -0.215 4.105 4.320 -0.001 0.000 0.207 169 K C 2.114 178.612 176.600 -0.170 0.000 1.049 169 K CA 1.780 57.883 56.287 -0.307 0.000 0.931 169 K CB -0.129 32.174 32.500 -0.328 0.000 0.714 169 K HN 0.541 nan 8.250 nan 0.000 0.440 170 Q N 0.152 119.870 119.800 -0.137 0.000 2.084 170 Q HA -0.196 4.144 4.340 -0.001 0.000 0.202 170 Q C 2.167 178.141 176.000 -0.044 0.000 0.978 170 Q CA 1.946 57.708 55.803 -0.068 0.000 0.844 170 Q CB -0.128 28.582 28.738 -0.048 0.000 0.898 170 Q HN 0.421 nan 8.270 nan 0.000 0.426 171 M N 0.166 119.714 119.600 -0.086 0.000 2.086 171 M HA -0.196 4.284 4.480 -0.001 0.000 0.261 171 M C 1.615 177.841 176.300 -0.124 0.000 1.067 171 M CA 1.312 56.555 55.300 -0.094 0.000 1.116 171 M CB 0.068 32.529 32.600 -0.230 0.000 1.348 171 M HN 0.195 nan 8.290 nan 0.000 0.407 172 L N 0.760 121.890 121.223 -0.155 0.000 2.083 172 L HA -0.215 4.125 4.340 -0.001 0.000 0.209 172 L C 2.440 179.354 176.870 0.073 0.000 1.083 172 L CA 1.842 56.661 54.840 -0.036 0.000 0.752 172 L CB -1.017 40.987 42.059 -0.091 0.000 0.899 172 L HN 0.419 nan 8.230 nan 0.000 0.433 173 Q N -1.433 118.384 119.800 0.028 0.000 2.084 173 Q HA -0.175 4.165 4.340 -0.001 0.000 0.202 173 Q C 2.276 178.325 176.000 0.081 0.000 0.978 173 Q CA 1.546 57.379 55.803 0.050 0.000 0.844 173 Q CB -0.296 28.450 28.738 0.012 0.000 0.898 173 Q HN 0.340 nan 8.270 nan 0.000 0.426 174 V N 0.135 120.112 119.914 0.104 0.000 2.515 174 V HA -0.198 3.922 4.120 -0.001 0.000 0.250 174 V C 1.526 177.683 176.094 0.106 0.000 1.058 174 V CA 1.397 63.765 62.300 0.112 0.000 1.064 174 V CB -0.422 31.482 31.823 0.136 0.000 0.675 174 V HN 0.273 nan 8.190 nan 0.000 0.461 175 F N -0.540 119.283 119.950 -0.212 0.000 2.748 175 F HA 0.212 4.738 4.527 -0.001 0.000 0.299 175 F C 0.947 176.596 175.800 -0.252 0.000 1.154 175 F CA 0.325 58.053 58.000 -0.453 0.000 1.446 175 F CB -0.268 38.027 39.000 -1.175 0.000 1.112 175 F HN 0.057 nan 8.300 nan 0.000 0.584 176 L N -2.353 118.954 121.223 0.140 0.000 2.313 176 L HA 0.195 4.535 4.340 -0.001 0.000 0.268 176 L C 0.837 177.832 176.870 0.208 0.000 1.010 176 L CA -0.869 54.109 54.840 0.230 0.000 0.814 176 L CB 1.164 43.390 42.059 0.278 0.000 1.304 176 L HN -0.122 nan 8.230 nan 0.000 0.441 177 Y N 0.039 120.434 120.300 0.160 0.000 2.314 177 Y HA 0.095 4.644 4.550 -0.000 0.000 0.294 177 Y C 0.849 176.823 175.900 0.123 0.000 1.139 177 Y CA 0.492 58.670 58.100 0.129 0.000 1.162 177 Y CB 0.446 38.997 38.460 0.151 0.000 1.121 177 Y HN 0.539 nan 8.280 nan 0.000 0.529 178 D N 1.030 121.490 120.400 0.100 0.000 2.456 178 D HA 0.106 4.745 4.640 -0.001 0.000 0.219 178 D C 0.355 176.699 176.300 0.073 0.000 1.126 178 D CA 0.049 54.053 54.000 0.006 0.000 0.890 178 D CB 0.935 41.815 40.800 0.133 0.000 1.025 178 D HN 0.466 nan 8.370 nan 0.000 0.511 179 Q N 1.201 121.007 119.800 0.011 0.000 2.364 179 Q HA -0.116 4.224 4.340 -0.001 0.000 0.209 179 Q C 1.677 177.717 176.000 0.066 0.000 0.977 179 Q CA 1.001 56.834 55.803 0.051 0.000 0.885 179 Q CB 0.070 28.814 28.738 0.011 0.000 0.941 179 Q HN 0.514 nan 8.270 nan 0.000 0.464 180 S N 0.065 115.796 115.700 0.053 0.000 2.555 180 S HA 0.003 4.473 4.470 -0.001 0.000 0.230 180 S C 1.678 176.332 174.600 0.091 0.000 0.978 180 S CA 0.302 58.536 58.200 0.056 0.000 0.934 180 S CB -0.182 63.039 63.200 0.035 0.000 0.766 180 S HN 0.322 nan 8.310 nan 0.000 0.533 181 L N 0.680 121.988 121.223 0.143 0.000 2.478 181 L HA 0.308 4.648 4.340 -0.001 0.000 0.223 181 L C 0.610 177.665 176.870 0.308 0.000 1.140 181 L CA 0.123 55.085 54.840 0.204 0.000 0.842 181 L CB -0.460 41.748 42.059 0.248 0.000 0.953 181 L HN 0.311 nan 8.230 nan 0.000 0.452 182 I N 0.989 121.692 120.570 0.223 0.000 2.598 182 I HA -0.023 4.146 4.170 -0.001 0.000 0.284 182 I C 0.862 177.058 176.117 0.130 0.000 1.140 182 I CA 0.227 61.622 61.300 0.159 0.000 1.420 182 I CB 0.651 38.683 38.000 0.053 0.000 1.387 182 I HN 0.159 nan 8.210 nan 0.000 0.553 183 T N 0.968 115.607 114.554 0.142 0.000 2.945 183 T HA 0.232 4.582 4.350 -0.001 0.000 0.286 183 T C 0.778 175.524 174.700 0.076 0.000 1.025 183 T CA -0.815 61.352 62.100 0.112 0.000 1.039 183 T CB 2.123 71.075 68.868 0.140 0.000 1.068 183 T HN 0.698 nan 8.240 nan 0.000 0.497 184 E N 0.281 120.526 120.200 0.076 0.000 2.110 184 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 184 E C 1.473 178.122 176.600 0.082 0.000 0.988 184 E CA 1.419 57.871 56.400 0.087 0.000 0.804 184 E CB 0.014 29.757 29.700 0.071 0.000 0.745 184 E HN 0.756 nan 8.360 nan 0.000 0.458 185 E N 0.487 120.725 120.200 0.063 0.000 2.106 185 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 185 E C 1.859 178.469 176.600 0.016 0.000 0.984 185 E CA 0.582 57.007 56.400 0.042 0.000 0.806 185 E CB -0.222 29.499 29.700 0.035 0.000 0.750 185 E HN 0.213 nan 8.360 nan 0.000 0.458 186 L N 0.148 121.382 121.223 0.019 0.000 2.027 186 L HA -0.097 4.243 4.340 -0.001 0.000 0.206 186 L C 1.902 178.724 176.870 -0.080 0.000 1.074 186 L CA 1.513 56.324 54.840 -0.048 0.000 0.745 186 L CB -0.315 41.722 42.059 -0.037 0.000 0.898 186 L HN 0.140 nan 8.230 nan 0.000 0.433 187 L N -0.938 120.256 121.223 -0.049 0.000 2.017 187 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 187 L C 2.672 179.604 176.870 0.104 0.000 1.073 187 L CA 1.472 56.268 54.840 -0.073 0.000 0.745 187 L CB -0.596 41.386 42.059 -0.129 0.000 0.894 187 L HN 0.371 nan 8.230 nan 0.000 0.432 188 Q N 0.309 120.218 119.800 0.182 0.000 2.084 188 Q HA -0.138 4.202 4.340 -0.001 0.000 0.202 188 Q C 2.078 178.171 176.000 0.155 0.000 0.978 188 Q CA 2.022 57.970 55.803 0.242 0.000 0.844 188 Q CB -0.653 28.177 28.738 0.152 0.000 0.898 188 Q HN 0.407 nan 8.270 nan 0.000 0.426 189 G N 0.012 108.844 108.800 0.053 0.000 2.421 189 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.216 189 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.216 189 G C 1.585 176.480 174.900 -0.007 0.000 1.171 189 G CA 0.813 45.913 45.100 -0.001 0.000 0.775 189 G HN 0.394 nan 8.290 nan 0.000 0.543 190 R N -0.813 119.677 120.500 -0.017 0.000 2.092 190 R HA -0.032 4.308 4.340 -0.001 0.000 0.231 190 R C 2.226 178.561 176.300 0.059 0.000 1.119 190 R CA 1.158 57.233 56.100 -0.040 0.000 0.970 190 R CB -0.453 29.775 30.300 -0.121 0.000 0.864 190 R HN 0.601 nan 8.270 nan 0.000 0.440 191 W N 1.456 122.714 121.300 -0.069 0.000 2.358 191 W HA -0.185 4.475 4.660 -0.001 0.000 0.303 191 W C 1.023 177.532 176.519 -0.017 0.000 1.208 191 W CA 1.343 58.679 57.345 -0.014 0.000 1.274 191 W CB 0.069 29.613 29.460 0.141 0.000 1.138 191 W HN 0.217 nan 8.180 nan 0.000 0.515 192 E N 0.380 120.538 120.200 -0.070 0.000 2.110 192 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 192 E C 2.377 178.847 176.600 -0.216 0.000 0.988 192 E CA 1.292 57.569 56.400 -0.204 0.000 0.804 192 E CB -0.399 29.250 29.700 -0.086 0.000 0.745 192 E HN 0.253 nan 8.360 nan 0.000 0.458 193 A N 0.923 123.660 122.820 -0.139 0.000 1.972 193 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 193 A C 2.108 179.599 177.584 -0.154 0.000 1.169 193 A CA 0.993 52.963 52.037 -0.113 0.000 0.635 193 A CB -0.425 18.535 19.000 -0.067 0.000 0.810 193 A HN 0.135 nan 8.150 nan 0.000 0.446 194 I N -0.999 119.436 120.570 -0.225 0.000 2.233 194 I HA -0.248 3.921 4.170 -0.001 0.000 0.243 194 I C 2.772 178.651 176.117 -0.397 0.000 1.093 194 I CA 1.239 62.373 61.300 -0.275 0.000 1.380 194 I CB -0.371 37.479 38.000 -0.249 0.000 1.067 194 I HN 0.391 nan 8.210 nan 0.000 0.413 195 Q N 0.457 119.874 119.800 -0.638 0.000 2.119 195 Q HA -0.146 4.194 4.340 -0.001 0.000 0.201 195 Q C 2.120 177.918 176.000 -0.337 0.000 0.972 195 Q CA 1.228 56.674 55.803 -0.595 0.000 0.847 195 Q CB -0.013 28.262 28.738 -0.772 0.000 0.903 195 Q HN 0.461 nan 8.270 nan 0.000 0.433 196 R N -0.178 120.155 120.500 -0.279 0.000 2.297 196 R HA 0.013 4.353 4.340 -0.001 0.000 0.197 196 R C 0.179 176.368 176.300 -0.184 0.000 0.943 196 R CA 0.415 56.396 56.100 -0.197 0.000 1.038 196 R CB 0.418 30.620 30.300 -0.163 0.000 0.957 196 R HN 0.072 nan 8.270 nan 0.000 0.484 197 Q N -0.533 119.146 119.800 -0.203 0.000 2.805 197 Q HA 0.133 4.473 4.340 -0.001 0.000 0.360 197 Q C -2.039 173.820 176.000 -0.235 0.000 0.832 197 Q CA -1.183 54.455 55.803 -0.274 0.000 1.020 197 Q CB 1.557 30.110 28.738 -0.309 0.000 1.444 197 Q HN -0.008 nan 8.270 nan 0.000 0.391 198 P HA -0.252 nan 4.420 nan 0.000 0.218 198 P C 0.879 178.144 177.300 -0.058 0.000 1.148 198 P CA 1.336 64.371 63.100 -0.109 0.000 0.822 198 P CB 0.455 32.096 31.700 -0.098 0.000 0.784 199 E N -0.086 120.052 120.200 -0.104 0.000 2.204 199 E HA -0.228 4.122 4.350 -0.001 0.000 0.195 199 E C 1.668 178.298 176.600 0.051 0.000 0.990 199 E CA 1.250 57.626 56.400 -0.042 0.000 0.821 199 E CB -1.328 28.328 29.700 -0.074 0.000 0.750 199 E HN 0.362 nan 8.360 nan 0.000 0.477 200 H N 0.608 119.685 119.070 0.012 0.000 2.387 200 H HA 0.002 4.558 4.556 -0.000 0.000 0.299 200 H C 2.171 177.546 175.328 0.078 0.000 1.090 200 H CA 1.152 57.200 56.048 0.001 0.000 1.332 200 H CB -0.182 29.514 29.762 -0.110 0.000 1.386 200 H HN 0.135 nan 8.280 nan 0.000 0.516 201 L N 0.644 122.012 121.223 0.241 0.000 2.027 201 L HA -0.113 4.226 4.340 -0.001 0.000 0.206 201 L C 2.522 179.579 176.870 0.311 0.000 1.074 201 L CA 1.434 56.505 54.840 0.384 0.000 0.745 201 L CB -0.547 41.667 42.059 0.259 0.000 0.898 201 L HN 0.062 nan 8.230 nan 0.000 0.433 202 K N -0.004 120.513 120.400 0.195 0.000 2.057 202 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 202 K C 1.898 178.584 176.600 0.144 0.000 1.049 202 K CA 1.416 57.795 56.287 0.153 0.000 0.931 202 K CB -0.288 32.272 32.500 0.101 0.000 0.714 202 K HN 0.223 nan 8.250 nan 0.000 0.440 203 N N -0.192 118.600 118.700 0.153 0.000 2.244 203 N HA -0.138 4.601 4.740 -0.001 0.000 0.183 203 N C 1.555 177.139 175.510 0.124 0.000 1.016 203 N CA 1.032 54.163 53.050 0.136 0.000 0.866 203 N CB -0.366 38.222 38.487 0.169 0.000 0.980 203 N HN 0.228 nan 8.380 nan 0.000 0.430 204 F N 1.543 121.477 119.950 -0.028 0.000 2.134 204 F HA -0.025 4.502 4.527 -0.001 0.000 0.299 204 F C 2.015 177.747 175.800 -0.112 0.000 1.097 204 F CA 1.015 58.929 58.000 -0.143 0.000 1.264 204 F CB -0.142 38.547 39.000 -0.517 0.000 1.001 204 F HN -0.070 nan 8.300 nan 0.000 0.479 205 L N -0.183 121.104 121.223 0.106 0.000 2.056 205 L HA -0.217 4.123 4.340 -0.001 0.000 0.207 205 L C 2.411 179.307 176.870 0.043 0.000 1.078 205 L CA 1.238 56.147 54.840 0.115 0.000 0.749 205 L CB -0.646 41.527 42.059 0.190 0.000 0.901 205 L HN 0.182 nan 8.230 nan 0.000 0.433 206 I N -0.799 119.796 120.570 0.041 0.000 2.226 206 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 206 I C 2.594 178.706 176.117 -0.008 0.000 1.100 206 I CA 1.116 62.431 61.300 0.026 0.000 1.374 206 I CB -0.248 37.775 38.000 0.038 0.000 1.057 206 I HN 0.167 nan 8.210 nan 0.000 0.413 207 S N 0.859 116.532 115.700 -0.045 0.000 2.368 207 S HA -0.159 4.311 4.470 -0.001 0.000 0.225 207 S C 2.249 176.797 174.600 -0.086 0.000 1.030 207 S CA 1.324 59.481 58.200 -0.073 0.000 0.999 207 S CB -0.367 62.764 63.200 -0.115 0.000 0.844 207 S HN 0.550 nan 8.310 nan 0.000 0.459 208 A N 1.085 123.811 122.820 -0.157 0.000 2.019 208 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 208 A C 2.136 179.708 177.584 -0.019 0.000 1.164 208 A CA 1.042 53.029 52.037 -0.084 0.000 0.644 208 A CB -0.377 18.613 19.000 -0.018 0.000 0.805 208 A HN 0.313 nan 8.150 nan 0.000 0.449 209 Q N -0.062 119.730 119.800 -0.013 0.000 2.172 209 Q HA -0.059 4.280 4.340 -0.001 0.000 0.200 209 Q C 1.828 177.826 176.000 -0.003 0.000 0.964 209 Q CA 1.388 57.185 55.803 -0.009 0.000 0.855 209 Q CB -0.195 28.543 28.738 0.001 0.000 0.918 209 Q HN 0.739 nan 8.270 nan 0.000 0.444 210 K N -0.113 120.287 120.400 0.001 0.000 2.116 210 K HA 0.080 4.399 4.320 -0.001 0.000 0.203 210 K C 0.511 177.125 176.600 0.023 0.000 1.052 210 K CA 0.956 57.248 56.287 0.008 0.000 0.952 210 K CB 0.363 32.866 32.500 0.005 0.000 0.729 210 K HN -0.048 nan 8.250 nan 0.000 0.446 211 A N 2.286 125.132 122.820 0.043 0.000 2.815 211 A HA 0.368 4.688 4.320 -0.001 0.000 0.318 211 A C -2.731 174.929 177.584 0.126 0.000 1.186 211 A CA -1.549 50.545 52.037 0.095 0.000 0.754 211 A CB 0.516 19.593 19.000 0.128 0.000 1.151 211 A HN -0.106 nan 8.150 nan 0.000 0.452 212 P HA -0.078 nan 4.420 nan 0.000 0.269 212 P C 1.318 178.583 177.300 -0.059 0.000 1.211 212 P CA -0.369 62.722 63.100 -0.014 0.000 0.781 212 P CB 0.654 32.334 31.700 -0.034 0.000 0.877 213 L N 2.256 123.327 121.223 -0.253 0.000 2.189 213 L HA -0.172 4.168 4.340 -0.001 0.000 0.214 213 L C 1.879 178.588 176.870 -0.268 0.000 1.097 213 L CA 2.587 57.059 54.840 -0.613 0.000 0.764 213 L CB -1.591 40.178 42.059 -0.483 0.000 0.900 213 L HN 0.424 nan 8.230 nan 0.000 0.436 214 S N -1.633 114.012 115.700 -0.091 0.000 2.419 214 S HA -0.160 4.309 4.470 -0.001 0.000 0.233 214 S C 1.805 176.458 174.600 0.088 0.000 1.016 214 S CA 1.362 59.562 58.200 0.000 0.000 0.974 214 S CB -0.998 62.197 63.200 -0.008 0.000 0.786 214 S HN 0.646 nan 8.310 nan 0.000 0.492 215 T N -3.395 111.252 114.554 0.155 0.000 3.085 215 T HA 0.040 4.390 4.350 -0.001 0.000 0.263 215 T C 1.013 175.911 174.700 0.329 0.000 1.127 215 T CA 0.164 62.391 62.100 0.211 0.000 1.103 215 T CB -0.590 68.400 68.868 0.203 0.000 0.921 215 T HN 0.533 nan 8.240 nan 0.000 0.510 216 W N 1.761 123.082 121.300 0.036 0.000 2.770 216 W HA 0.383 5.043 4.660 -0.001 0.000 0.256 216 W C 0.523 177.065 176.519 0.038 0.000 1.291 216 W CA -1.320 56.053 57.345 0.047 0.000 1.396 216 W CB -0.806 28.698 29.460 0.074 0.000 1.114 216 W HN 0.214 nan 8.180 nan 0.000 0.637 217 D N 0.884 121.428 120.400 0.239 0.000 2.349 217 D HA 0.057 4.696 4.640 -0.001 0.000 0.266 217 D C 0.935 177.289 176.300 0.090 0.000 1.293 217 D CA 0.290 54.369 54.000 0.132 0.000 0.926 217 D CB 0.942 41.789 40.800 0.077 0.000 1.090 217 D HN 0.042 nan 8.370 nan 0.000 0.502 218 V N 1.342 121.304 119.914 0.079 0.000 3.177 218 V HA 0.120 4.240 4.120 -0.001 0.000 0.342 218 V C 1.684 177.800 176.094 0.036 0.000 1.379 218 V CA -0.213 62.117 62.300 0.051 0.000 1.191 218 V CB -0.157 31.696 31.823 0.049 0.000 1.167 218 V HN 0.341 nan 8.190 nan 0.000 0.471 219 T N 2.019 116.589 114.554 0.026 0.000 2.685 219 T HA -0.226 4.124 4.350 -0.001 0.000 0.268 219 T C 2.108 176.818 174.700 0.018 0.000 1.034 219 T CA 2.495 64.603 62.100 0.012 0.000 1.149 219 T CB -0.348 68.513 68.868 -0.012 0.000 0.860 219 T HN 0.847 nan 8.240 nan 0.000 0.449 220 A N 1.147 123.975 122.820 0.015 0.000 2.076 220 A HA -0.096 4.224 4.320 -0.001 0.000 0.220 220 A C 2.196 179.789 177.584 0.015 0.000 1.160 220 A CA 1.237 53.281 52.037 0.012 0.000 0.653 220 A CB -0.342 18.663 19.000 0.008 0.000 0.801 220 A HN 0.479 nan 8.150 nan 0.000 0.455 221 R N -0.952 119.558 120.500 0.017 0.000 2.397 221 R HA 0.352 4.691 4.340 -0.001 0.000 0.241 221 R C 1.188 177.504 176.300 0.026 0.000 0.914 221 R CA -0.186 55.923 56.100 0.015 0.000 1.071 221 R CB -0.076 30.227 30.300 0.005 0.000 1.116 221 R HN 0.431 nan 8.270 nan 0.000 0.524 222 L N -0.007 121.239 121.223 0.037 0.000 2.129 222 L HA -0.143 4.197 4.340 -0.001 0.000 0.212 222 L C 2.261 179.164 176.870 0.055 0.000 1.087 222 L CA 1.555 56.426 54.840 0.052 0.000 0.757 222 L CB -0.561 41.535 42.059 0.063 0.000 0.896 222 L HN 0.354 nan 8.230 nan 0.000 0.434 223 G N -0.747 108.082 108.800 0.048 0.000 2.559 223 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.216 223 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.216 223 G C 1.378 176.303 174.900 0.041 0.000 1.126 223 G CA 0.233 45.363 45.100 0.049 0.000 0.778 223 G HN 0.452 nan 8.290 nan 0.000 0.543 224 E N -0.366 119.854 120.200 0.033 0.000 2.230 224 E HA 0.095 4.445 4.350 -0.001 0.000 0.192 224 E C 0.518 177.138 176.600 0.033 0.000 0.987 224 E CA -0.238 56.177 56.400 0.024 0.000 0.841 224 E CB 0.159 29.864 29.700 0.009 0.000 0.783 224 E HN 0.403 nan 8.360 nan 0.000 0.481 225 I N 2.246 122.844 120.570 0.047 0.000 2.581 225 I HA -0.065 4.105 4.170 -0.001 0.000 0.285 225 I C 1.097 177.256 176.117 0.070 0.000 1.129 225 I CA 0.654 61.991 61.300 0.063 0.000 1.397 225 I CB 0.522 38.570 38.000 0.080 0.000 1.399 225 I HN -0.061 nan 8.210 nan 0.000 0.537 226 K N 4.917 125.359 120.400 0.070 0.000 2.358 226 K HA 0.272 4.591 4.320 -0.001 0.000 0.200 226 K C 0.649 177.302 176.600 0.089 0.000 1.030 226 K CA -0.186 56.143 56.287 0.070 0.000 1.097 226 K CB 0.679 33.212 32.500 0.055 0.000 0.862 226 K HN 0.718 nan 8.250 nan 0.000 0.534 227 A N 2.167 125.053 122.820 0.109 0.000 2.462 227 A HA 0.081 4.400 4.320 -0.001 0.000 0.243 227 A C -0.272 177.410 177.584 0.163 0.000 1.076 227 A CA -0.004 52.115 52.037 0.137 0.000 0.773 227 A CB 0.113 19.212 19.000 0.165 0.000 1.010 227 A HN 0.143 nan 8.150 nan 0.000 0.493 228 K N 1.679 122.185 120.400 0.178 0.000 2.447 228 K HA 0.234 4.554 4.320 -0.001 0.000 0.281 228 K C -0.376 176.470 176.600 0.409 0.000 1.031 228 K CA 0.617 57.052 56.287 0.246 0.000 1.019 228 K CB 0.321 32.920 32.500 0.166 0.000 0.918 228 K HN 0.685 nan 8.250 nan 0.000 0.476 229 T N 3.091 117.853 114.554 0.347 0.000 2.829 229 T HA 0.367 4.716 4.350 -0.001 0.000 0.280 229 T C -1.239 173.511 174.700 0.084 0.000 0.999 229 T CA -0.569 61.680 62.100 0.249 0.000 0.983 229 T CB 0.620 69.588 68.868 0.167 0.000 0.968 229 T HN 0.287 nan 8.240 nan 0.000 0.446 230 F N 4.098 123.815 119.950 -0.389 0.000 2.445 230 F HA 0.623 5.150 4.527 -0.000 0.000 0.348 230 F C -1.129 174.543 175.800 -0.213 0.000 1.125 230 F CA -2.206 55.427 58.000 -0.612 0.000 0.983 230 F CB 0.293 38.453 39.000 -1.399 0.000 1.198 230 F HN 0.418 nan 8.300 nan 0.000 0.436 231 I N 5.448 125.953 120.570 -0.109 0.000 2.336 231 I HA 0.401 4.570 4.170 -0.001 0.000 0.292 231 I C -0.045 175.948 176.117 -0.207 0.000 0.991 231 I CA -0.429 60.826 61.300 -0.075 0.000 1.227 231 I CB 1.744 39.819 38.000 0.126 0.000 1.366 231 I HN 0.634 nan 8.210 nan 0.000 0.466 232 T N 1.906 116.397 114.554 -0.106 0.000 2.876 232 T HA 0.550 4.900 4.350 -0.001 0.000 0.289 232 T C -1.125 173.725 174.700 0.249 0.000 1.014 232 T CA -0.780 61.353 62.100 0.054 0.000 0.986 232 T CB 2.088 71.026 68.868 0.116 0.000 1.021 232 T HN 0.571 nan 8.240 nan 0.000 0.458 233 W N 0.819 122.221 121.300 0.171 0.000 3.217 233 W HA 0.571 5.231 4.660 -0.001 0.000 0.323 233 W C -0.278 176.349 176.519 0.181 0.000 1.216 233 W CA -0.977 56.445 57.345 0.129 0.000 1.194 233 W CB 2.292 31.795 29.460 0.070 0.000 1.397 233 W HN 1.199 nan 8.180 nan 0.000 0.537 234 G N 2.918 111.900 108.800 0.304 0.000 2.339 234 G HA2 0.201 4.160 3.960 -0.001 0.000 0.287 234 G HA3 0.201 4.160 3.960 -0.001 0.000 0.287 234 G C 0.689 175.755 174.900 0.277 0.000 1.163 234 G CA -0.416 44.819 45.100 0.226 0.000 0.872 234 G HN 0.660 nan 8.290 nan 0.000 0.464 235 R N 1.579 122.170 120.500 0.151 0.000 2.127 235 R HA -0.089 4.251 4.340 -0.001 0.000 0.238 235 R C 0.182 176.531 176.300 0.081 0.000 1.134 235 R CA 1.490 57.635 56.100 0.076 0.000 0.975 235 R CB 0.128 30.419 30.300 -0.015 0.000 0.865 235 R HN 0.578 nan 8.270 nan 0.000 0.447 236 D N 0.873 121.333 120.400 0.100 0.000 2.738 236 D HA 0.008 4.647 4.640 -0.001 0.000 0.246 236 D C -0.720 175.662 176.300 0.136 0.000 1.270 236 D CA -0.119 53.961 54.000 0.134 0.000 0.833 236 D CB 0.209 41.147 40.800 0.230 0.000 1.040 236 D HN 0.141 nan 8.370 nan 0.000 0.487 237 D N 1.197 121.690 120.400 0.154 0.000 2.358 237 D HA 0.046 4.686 4.640 -0.001 0.000 0.258 237 D C 0.797 177.130 176.300 0.056 0.000 1.223 237 D CA -0.066 54.010 54.000 0.127 0.000 0.886 237 D CB 0.646 41.627 40.800 0.302 0.000 1.120 237 D HN 0.026 nan 8.370 nan 0.000 0.482 238 R N 2.948 123.416 120.500 -0.053 0.000 2.427 238 R HA 0.086 4.425 4.340 -0.001 0.000 0.262 238 R C 0.655 176.876 176.300 -0.132 0.000 0.943 238 R CA -0.216 55.843 56.100 -0.068 0.000 1.081 238 R CB 0.340 30.611 30.300 -0.049 0.000 1.166 238 R HN 0.387 nan 8.270 nan 0.000 0.534 239 F N 0.590 120.270 119.950 -0.451 0.000 2.480 239 F HA 0.164 4.691 4.527 -0.001 0.000 0.280 239 F C 0.355 175.980 175.800 -0.291 0.000 1.002 239 F CA -0.018 57.623 58.000 -0.599 0.000 1.325 239 F CB 0.614 38.802 39.000 -1.353 0.000 1.134 239 F HN -0.267 nan 8.300 nan 0.000 0.646 240 V N -0.062 119.696 119.914 -0.260 0.000 2.656 240 V HA 0.583 4.703 4.120 -0.001 0.000 0.307 240 V C -2.833 173.405 176.094 0.241 0.000 1.051 240 V CA -2.525 59.723 62.300 -0.086 0.000 0.893 240 V CB 1.216 33.070 31.823 0.052 0.000 0.999 240 V HN 0.078 nan 8.190 nan 0.000 0.426 241 P HA 0.077 nan 4.420 nan 0.000 0.271 241 P C 0.726 177.823 177.300 -0.338 0.000 1.226 241 P CA -0.108 62.906 63.100 -0.144 0.000 0.765 241 P CB 1.704 33.167 31.700 -0.395 0.000 0.835 242 L N 4.782 125.773 121.223 -0.386 0.000 2.081 242 L HA -0.207 4.132 4.340 -0.001 0.000 0.212 242 L C 1.913 178.336 176.870 -0.744 0.000 1.080 242 L CA 2.259 56.608 54.840 -0.819 0.000 0.754 242 L CB -1.260 40.583 42.059 -0.360 0.000 0.893 242 L HN 0.436 nan 8.230 nan 0.000 0.433 243 D N -2.407 117.774 120.400 -0.365 0.000 2.351 243 D HA -0.268 4.371 4.640 -0.001 0.000 0.216 243 D C 1.651 177.882 176.300 -0.114 0.000 0.968 243 D CA 1.397 55.307 54.000 -0.149 0.000 0.899 243 D CB -0.709 40.167 40.800 0.126 0.000 0.907 243 D HN 0.651 nan 8.370 nan 0.000 0.514 244 H N 0.128 118.952 119.070 -0.409 0.000 2.524 244 H HA 0.059 4.615 4.556 -0.001 0.000 0.282 244 H C 2.290 177.400 175.328 -0.362 0.000 1.016 244 H CA 0.464 56.348 56.048 -0.273 0.000 1.270 244 H CB 0.260 29.983 29.762 -0.066 0.000 1.394 244 H HN 0.305 nan 8.280 nan 0.000 0.568 245 G N 0.624 109.009 108.800 -0.691 0.000 2.408 245 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.217 245 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.217 245 G C 1.606 176.467 174.900 -0.065 0.000 1.150 245 G CA 0.248 45.151 45.100 -0.329 0.000 0.776 245 G HN 0.229 nan 8.290 nan 0.000 0.542 246 L N -0.044 121.147 121.223 -0.053 0.000 2.109 246 L HA 0.027 4.366 4.340 -0.001 0.000 0.207 246 L C 2.767 179.790 176.870 0.255 0.000 1.086 246 L CA 1.232 56.144 54.840 0.119 0.000 0.760 246 L CB -0.315 41.855 42.059 0.185 0.000 0.910 246 L HN 0.196 nan 8.230 nan 0.000 0.437 247 K N 0.786 121.290 120.400 0.173 0.000 2.032 247 K HA -0.201 4.118 4.320 -0.001 0.000 0.209 247 K C 2.126 178.826 176.600 0.166 0.000 1.048 247 K CA 1.478 57.864 56.287 0.167 0.000 0.927 247 K CB -0.093 32.451 32.500 0.074 0.000 0.712 247 K HN 0.215 nan 8.250 nan 0.000 0.441 248 L N 0.643 121.946 121.223 0.134 0.000 2.056 248 L HA -0.164 4.176 4.340 -0.001 0.000 0.207 248 L C 2.449 179.386 176.870 0.111 0.000 1.078 248 L CA 0.397 55.317 54.840 0.133 0.000 0.749 248 L CB -0.392 41.768 42.059 0.169 0.000 0.901 248 L HN 0.235 nan 8.230 nan 0.000 0.433 249 L N -1.114 120.150 121.223 0.069 0.000 2.131 249 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 249 L C 1.942 178.750 176.870 -0.103 0.000 1.092 249 L CA 1.886 56.692 54.840 -0.056 0.000 0.759 249 L CB -0.433 41.520 42.059 -0.176 0.000 0.903 249 L HN 0.194 nan 8.230 nan 0.000 0.435 250 W N -0.950 120.369 121.300 0.032 0.000 2.640 250 W HA 0.044 4.704 4.660 -0.000 0.000 0.268 250 W C 2.306 178.842 176.519 0.028 0.000 1.263 250 W CA 0.330 57.691 57.345 0.026 0.000 1.344 250 W CB -0.067 29.404 29.460 0.017 0.000 1.093 250 W HN 0.119 nan 8.180 nan 0.000 0.603 251 N N 0.067 118.916 118.700 0.248 0.000 2.409 251 N HA 0.108 4.848 4.740 -0.001 0.000 0.174 251 N C 0.249 175.828 175.510 0.116 0.000 1.037 251 N CA 0.578 53.724 53.050 0.160 0.000 0.898 251 N CB 0.355 38.915 38.487 0.122 0.000 1.010 251 N HN 0.036 nan 8.380 nan 0.000 0.445 252 I N 1.409 122.043 120.570 0.107 0.000 2.395 252 I HA -0.032 4.138 4.170 -0.001 0.000 0.289 252 I C 1.493 177.658 176.117 0.080 0.000 1.023 252 I CA -0.234 61.120 61.300 0.091 0.000 1.350 252 I CB 1.449 39.506 38.000 0.096 0.000 1.409 252 I HN -0.064 nan 8.210 nan 0.000 0.507 253 D N 3.904 124.349 120.400 0.075 0.000 2.137 253 D HA -0.249 4.390 4.640 -0.001 0.000 0.189 253 D C 0.667 177.001 176.300 0.057 0.000 0.998 253 D CA 1.726 55.765 54.000 0.065 0.000 0.839 253 D CB 0.208 41.044 40.800 0.061 0.000 0.962 253 D HN 0.486 nan 8.370 nan 0.000 0.446 254 D N -0.367 120.076 120.400 0.071 0.000 2.479 254 D HA 0.546 5.185 4.640 -0.001 0.000 0.247 254 D C -1.399 174.963 176.300 0.103 0.000 1.119 254 D CA -0.339 53.707 54.000 0.076 0.000 0.922 254 D CB 0.550 41.401 40.800 0.085 0.000 1.014 254 D HN 0.241 nan 8.370 nan 0.000 0.510 255 A N 3.005 125.868 122.820 0.072 0.000 2.479 255 A HA 0.915 5.234 4.320 -0.001 0.000 0.296 255 A C -0.688 176.927 177.584 0.052 0.000 1.121 255 A CA -0.878 51.209 52.037 0.083 0.000 0.743 255 A CB 1.875 20.918 19.000 0.073 0.000 1.323 255 A HN 0.443 nan 8.150 nan 0.000 0.415 256 R N 0.494 121.046 120.500 0.088 0.000 2.771 256 R HA 0.782 5.122 4.340 -0.001 0.000 0.274 256 R C -2.261 174.137 176.300 0.164 0.000 0.987 256 R CA -0.700 55.453 56.100 0.089 0.000 0.908 256 R CB 1.164 31.508 30.300 0.074 0.000 1.213 256 R HN 0.837 nan 8.270 nan 0.000 0.468 257 L N 0.990 122.281 121.223 0.113 0.000 2.362 257 L HA 0.524 4.863 4.340 -0.001 0.000 0.275 257 L C -1.492 175.447 176.870 0.114 0.000 0.998 257 L CA -0.492 54.408 54.840 0.099 0.000 0.820 257 L CB 1.710 43.779 42.059 0.016 0.000 1.270 257 L HN 0.855 nan 8.230 nan 0.000 0.415 258 H N 3.193 122.258 119.070 -0.008 0.000 2.609 258 H HA 0.754 5.310 4.556 -0.001 0.000 0.344 258 H C -1.578 173.632 175.328 -0.196 0.000 1.040 258 H CA -0.553 55.422 56.048 -0.121 0.000 1.216 258 H CB 1.705 31.390 29.762 -0.128 0.000 1.529 258 H HN 0.461 nan 8.280 nan 0.000 0.519 259 V N 6.305 125.945 119.914 -0.457 0.000 2.448 259 V HA 0.291 4.411 4.120 -0.001 0.000 0.295 259 V C -0.658 175.234 176.094 -0.337 0.000 1.025 259 V CA -0.685 61.496 62.300 -0.199 0.000 0.859 259 V CB 0.821 32.577 31.823 -0.111 0.000 0.988 259 V HN 0.591 nan 8.190 nan 0.000 0.431 260 F N 2.256 122.179 119.950 -0.046 0.000 2.394 260 F HA 0.517 5.044 4.527 -0.000 0.000 0.340 260 F C 0.944 176.611 175.800 -0.221 0.000 1.105 260 F CA -0.010 57.893 58.000 -0.162 0.000 1.124 260 F CB 1.667 40.459 39.000 -0.347 0.000 1.145 260 F HN 0.485 nan 8.300 nan 0.000 0.505 261 S N 2.234 117.907 115.700 -0.045 0.000 2.617 261 S HA 0.290 4.760 4.470 -0.001 0.000 0.269 261 S C 0.059 174.562 174.600 -0.162 0.000 1.292 261 S CA -0.581 57.558 58.200 -0.102 0.000 1.010 261 S CB 0.265 63.421 63.200 -0.072 0.000 0.944 261 S HN 0.686 nan 8.310 nan 0.000 0.536 262 K N 0.272 120.416 120.400 -0.427 0.000 3.257 262 K HA -0.183 4.137 4.320 -0.001 0.000 0.270 262 K C -0.767 175.733 176.600 -0.167 0.000 0.984 262 K CA 0.557 56.285 56.287 -0.932 0.000 0.739 262 K CB -2.221 30.006 32.500 -0.454 0.000 1.351 262 K HN 0.529 nan 8.250 nan 0.000 0.463 263 C N -0.219 119.032 119.300 -0.081 0.000 2.551 263 C HA 0.651 5.111 4.460 -0.001 0.000 0.332 263 C C 1.252 176.344 174.990 0.170 0.000 1.139 263 C CA 0.007 59.106 59.018 0.136 0.000 1.328 263 C CB 0.883 28.546 27.740 -0.128 0.000 1.903 263 C HN 0.657 nan 8.230 nan 0.000 0.459 264 G N 2.335 111.278 108.800 0.239 0.000 2.546 264 G HA2 0.171 4.130 3.960 -0.001 0.000 0.239 264 G HA3 0.171 4.130 3.960 -0.001 0.000 0.239 264 G C 0.776 175.691 174.900 0.026 0.000 1.476 264 G CA 0.646 45.836 45.100 0.149 0.000 1.064 264 G HN 0.998 nan 8.290 nan 0.000 0.561 265 H N -1.131 117.793 119.070 -0.244 0.000 2.387 265 H HA -0.027 4.528 4.556 -0.000 0.000 0.299 265 H C 0.524 175.676 175.328 -0.294 0.000 1.090 265 H CA 0.944 56.753 56.048 -0.398 0.000 1.332 265 H CB 0.013 29.302 29.762 -0.790 0.000 1.386 265 H HN 0.313 nan 8.280 nan 0.000 0.516 266 W N 1.251 122.444 121.300 -0.178 0.000 1.864 266 W HA 0.421 5.081 4.660 -0.001 0.000 0.425 266 W C 1.080 177.456 176.519 -0.237 0.000 0.791 266 W CA -0.017 57.167 57.345 -0.269 0.000 1.650 266 W CB -1.035 28.364 29.460 -0.101 0.000 1.791 266 W HN 0.367 nan 8.180 nan 0.000 0.266 267 A N 2.275 124.958 122.820 -0.229 0.000 1.972 267 A HA -0.255 4.064 4.320 -0.001 0.000 0.219 267 A C 2.175 179.447 177.584 -0.519 0.000 1.169 267 A CA 1.676 53.477 52.037 -0.394 0.000 0.635 267 A CB -0.268 18.471 19.000 -0.436 0.000 0.810 267 A HN 0.494 nan 8.150 nan 0.000 0.446 268 Q N -1.824 117.532 119.800 -0.740 0.000 2.291 268 Q HA -0.178 4.162 4.340 -0.001 0.000 0.205 268 Q C 1.707 177.476 176.000 -0.385 0.000 0.970 268 Q CA 1.648 56.835 55.803 -1.026 0.000 0.876 268 Q CB -0.464 27.587 28.738 -1.144 0.000 0.935 268 Q HN 0.827 nan 8.270 nan 0.000 0.455 269 W N 1.160 122.231 121.300 -0.382 0.000 2.922 269 W HA 0.202 4.862 4.660 -0.000 0.000 0.260 269 W C 2.068 178.484 176.519 -0.171 0.000 1.088 269 W CA 0.748 57.906 57.345 -0.313 0.000 1.694 269 W CB 0.427 29.675 29.460 -0.353 0.000 1.064 269 W HN 0.196 nan 8.180 nan 0.000 0.611 270 E N -1.183 119.162 120.200 0.242 0.000 2.204 270 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 270 E C 0.463 176.991 176.600 -0.120 0.000 0.989 270 E CA 1.008 57.475 56.400 0.113 0.000 0.824 270 E CB -0.150 29.805 29.700 0.425 0.000 0.756 270 E HN 0.253 nan 8.360 nan 0.000 0.477 271 H N -1.252 117.698 119.070 -0.199 0.000 2.551 271 H HA 0.296 4.852 4.556 -0.001 0.000 0.238 271 H C 0.639 175.860 175.328 -0.178 0.000 1.345 271 H CA 0.192 56.120 56.048 -0.201 0.000 1.105 271 H CB 1.140 30.712 29.762 -0.316 0.000 1.805 271 H HN 0.173 nan 8.280 nan 0.000 0.553 272 A N 0.900 123.639 122.820 -0.136 0.000 1.873 272 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 272 A C 2.105 179.728 177.584 0.064 0.000 1.193 272 A CA 2.287 54.279 52.037 -0.075 0.000 0.629 272 A CB -0.262 18.604 19.000 -0.224 0.000 0.826 272 A HN 0.460 nan 8.150 nan 0.000 0.447 273 D N -0.701 119.705 120.400 0.011 0.000 2.104 273 D HA -0.170 4.470 4.640 -0.001 0.000 0.194 273 D C 1.946 178.319 176.300 0.121 0.000 0.994 273 D CA 1.824 55.855 54.000 0.051 0.000 0.830 273 D CB -0.202 40.606 40.800 0.013 0.000 0.959 273 D HN 0.650 nan 8.370 nan 0.000 0.452 274 E N -0.930 119.376 120.200 0.177 0.000 2.051 274 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 274 E C 2.007 178.803 176.600 0.327 0.000 0.991 274 E CA 0.687 57.255 56.400 0.280 0.000 0.799 274 E CB -0.324 29.662 29.700 0.477 0.000 0.748 274 E HN 0.370 nan 8.360 nan 0.000 0.449 275 F N 2.596 122.636 119.950 0.149 0.000 2.095 275 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 275 F C 1.888 177.801 175.800 0.187 0.000 1.104 275 F CA 1.487 59.582 58.000 0.158 0.000 1.232 275 F CB -0.117 38.868 39.000 -0.025 0.000 0.987 275 F HN -0.074 nan 8.300 nan 0.000 0.475 276 N N 0.653 119.539 118.700 0.311 0.000 2.069 276 N HA -0.169 4.571 4.740 -0.001 0.000 0.191 276 N C 1.976 177.437 175.510 -0.081 0.000 1.031 276 N CA 1.598 54.742 53.050 0.156 0.000 0.852 276 N CB -0.544 38.050 38.487 0.177 0.000 1.018 276 N HN 0.374 nan 8.380 nan 0.000 0.423 277 R N 0.522 121.016 120.500 -0.010 0.000 2.073 277 R HA 0.005 4.345 4.340 -0.001 0.000 0.234 277 R C 2.364 178.629 176.300 -0.059 0.000 1.134 277 R CA 0.819 56.896 56.100 -0.039 0.000 0.952 277 R CB -0.464 29.842 30.300 0.010 0.000 0.850 277 R HN 0.214 nan 8.270 nan 0.000 0.433 278 L N 0.074 121.279 121.223 -0.030 0.000 2.017 278 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 278 L C 2.412 179.265 176.870 -0.029 0.000 1.073 278 L CA 1.048 55.867 54.840 -0.036 0.000 0.745 278 L CB -0.410 41.662 42.059 0.022 0.000 0.894 278 L HN 0.020 nan 8.230 nan 0.000 0.432 279 V N -0.138 119.740 119.914 -0.060 0.000 2.427 279 V HA -0.253 3.867 4.120 -0.001 0.000 0.248 279 V C 2.277 178.306 176.094 -0.109 0.000 1.051 279 V CA 1.600 63.892 62.300 -0.012 0.000 1.048 279 V CB -0.277 31.457 31.823 -0.148 0.000 0.666 279 V HN 0.312 nan 8.190 nan 0.000 0.456 280 I N 0.485 120.865 120.570 -0.318 0.000 2.286 280 I HA -0.254 3.916 4.170 -0.001 0.000 0.248 280 I C 2.314 178.324 176.117 -0.178 0.000 1.115 280 I CA 2.068 63.147 61.300 -0.369 0.000 1.392 280 I CB -0.333 37.413 38.000 -0.424 0.000 1.065 280 I HN 0.387 nan 8.210 nan 0.000 0.418 281 D N 0.579 120.916 120.400 -0.105 0.000 2.144 281 D HA -0.264 4.375 4.640 -0.001 0.000 0.199 281 D C 2.077 178.353 176.300 -0.041 0.000 0.984 281 D CA 1.154 55.146 54.000 -0.014 0.000 0.834 281 D CB -0.091 40.723 40.800 0.024 0.000 0.955 281 D HN 0.306 nan 8.370 nan 0.000 0.465 282 F N 0.552 120.351 119.950 -0.251 0.000 2.102 282 F HA -0.088 4.438 4.527 -0.001 0.000 0.298 282 F C 1.854 177.515 175.800 -0.233 0.000 1.105 282 F CA 1.194 59.016 58.000 -0.297 0.000 1.239 282 F CB -0.116 38.610 39.000 -0.457 0.000 0.991 282 F HN -0.035 nan 8.300 nan 0.000 0.474 283 L N 0.021 121.054 121.223 -0.317 0.000 2.083 283 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 283 L C 2.614 179.277 176.870 -0.346 0.000 1.083 283 L CA 1.418 55.977 54.840 -0.469 0.000 0.752 283 L CB -0.602 41.169 42.059 -0.481 0.000 0.899 283 L HN 0.111 nan 8.230 nan 0.000 0.433 284 R N -1.129 119.181 120.500 -0.317 0.000 2.075 284 R HA -0.060 4.280 4.340 -0.001 0.000 0.226 284 R C 1.663 177.604 176.300 -0.598 0.000 1.114 284 R CA 1.179 56.999 56.100 -0.466 0.000 0.972 284 R CB -0.053 29.824 30.300 -0.704 0.000 0.869 284 R HN 0.482 nan 8.270 nan 0.000 0.437 285 H N -1.201 117.775 119.070 -0.158 0.000 2.986 285 H HA 0.357 4.913 4.556 -0.000 0.000 0.267 285 H C 0.287 175.507 175.328 -0.182 0.000 1.072 285 H CA -0.080 55.882 56.048 -0.142 0.000 1.202 285 H CB 0.736 30.435 29.762 -0.105 0.000 1.535 285 H HN 0.141 nan 8.280 nan 0.000 0.522 286 A N 0.000 122.677 122.820 -0.238 0.000 2.254 286 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 286 A CA 0.000 51.867 52.037 -0.284 0.000 0.836 286 A CB 0.000 18.577 19.000 -0.705 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486