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 1xev_1_C DATA FIRST_RESID 2 DATA SEQUENCE SHHWGYGKHN GPEHWHKDFP IAKGERQSPV DIDTHTAKYD PSLKPLSVSY DATA SEQUENCE DQATSLRILN NGHAFNVEFD DSQDKAVLKG GPLDGTYRLI QFHFHWGSLD DATA SEQUENCE GQGSEHTVDK KKYAAELHLV HWNTXKYGDF GKAVQQPDGL AVLGIFLKVG DATA SEQUENCE SAKPGLQKVV DVLDSIKTKG KSADFTNFDP RGLLPESLDY WTYPGSLTTP DATA SEQUENCE PLLECVTWIV LKEPISVSSE QVLKFRKLNF NGEGEPEELM VDNWRPAQPL DATA SEQUENCE KNRQIKASFK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.377 174.600 -0.372 0.000 1.055 2 S CA 0.000 58.013 58.200 -0.312 0.000 1.107 2 S CB 0.000 62.880 63.200 -0.533 0.000 0.593 3 H N 2.945 121.782 119.070 -0.388 0.000 2.726 3 H HA 0.253 4.809 4.556 0.001 0.000 0.244 3 H C -0.477 174.730 175.328 -0.201 0.000 1.669 3 H CA -0.059 55.840 56.048 -0.248 0.000 1.293 3 H CB -0.199 29.476 29.762 -0.145 0.000 1.640 3 H HN 0.509 nan 8.280 nan 0.000 0.553 4 H N 2.592 121.581 119.070 -0.134 0.000 2.505 4 H HA -0.014 4.543 4.556 0.001 0.000 0.355 4 H C 0.746 175.986 175.328 -0.147 0.000 1.179 4 H CA -0.437 55.546 56.048 -0.108 0.000 1.343 4 H CB 0.650 30.299 29.762 -0.188 0.000 1.501 4 H HN 0.605 nan 8.280 nan 0.000 0.569 5 W N 0.928 122.265 121.300 0.063 0.000 2.137 5 W HA 0.468 5.129 4.660 0.002 0.000 0.344 5 W C -0.353 176.111 176.519 -0.091 0.000 1.286 5 W CA -0.297 57.041 57.345 -0.011 0.000 1.240 5 W CB -0.062 29.275 29.460 -0.206 0.000 1.141 5 W HN 0.647 nan 8.180 nan 0.000 0.579 6 G N 1.352 110.239 108.800 0.145 0.000 2.578 6 G HA2 0.388 4.349 3.960 0.001 0.000 0.302 6 G HA3 0.388 4.349 3.960 0.001 0.000 0.302 6 G C -2.026 172.816 174.900 -0.096 0.000 1.243 6 G CA -0.797 44.166 45.100 -0.228 0.000 0.843 6 G HN 0.441 nan 8.290 nan 0.000 0.486 7 Y N 0.845 121.127 120.300 -0.031 0.000 2.720 7 Y HA 0.510 5.061 4.550 0.001 0.000 0.268 7 Y C 1.279 177.111 175.900 -0.113 0.000 1.142 7 Y CA -0.212 57.871 58.100 -0.028 0.000 1.193 7 Y CB 1.009 39.448 38.460 -0.035 0.000 1.176 7 Y HN 0.648 nan 8.280 nan 0.000 0.542 8 G N -0.303 108.488 108.800 -0.016 0.000 2.491 8 G HA2 0.253 4.214 3.960 0.001 0.000 0.327 8 G HA3 0.253 4.214 3.960 0.001 0.000 0.327 8 G C 0.624 175.531 174.900 0.011 0.000 1.189 8 G CA -0.551 44.542 45.100 -0.012 0.000 0.956 8 G HN 0.068 nan 8.290 nan 0.000 0.491 9 K N -0.757 119.650 120.400 0.011 0.000 2.218 9 K HA -0.146 4.175 4.320 0.001 0.000 0.205 9 K C 1.659 178.183 176.600 -0.127 0.000 1.046 9 K CA 1.792 58.047 56.287 -0.053 0.000 0.933 9 K CB -0.288 32.154 32.500 -0.097 0.000 0.728 9 K HN 0.641 nan 8.250 nan 0.000 0.454 10 H N -1.516 117.542 119.070 -0.020 0.000 2.622 10 H HA 0.186 4.743 4.556 0.001 0.000 0.269 10 H C 0.049 175.187 175.328 -0.316 0.000 0.977 10 H CA 0.691 56.659 56.048 -0.133 0.000 1.179 10 H CB 0.343 30.086 29.762 -0.030 0.000 1.458 10 H HN 0.385 nan 8.280 nan 0.000 0.531 11 N N -0.861 117.800 118.700 -0.064 0.000 2.217 11 N HA 0.101 4.842 4.740 0.001 0.000 0.239 11 N C 0.623 176.261 175.510 0.214 0.000 1.330 11 N CA 0.191 53.249 53.050 0.014 0.000 0.838 11 N CB -0.099 38.336 38.487 -0.086 0.000 1.287 11 N HN 0.135 nan 8.380 nan 0.000 0.498 12 G N 1.360 110.244 108.800 0.140 0.000 2.588 12 G HA2 0.319 4.280 3.960 0.001 0.000 0.278 12 G HA3 0.319 4.280 3.960 0.001 0.000 0.278 12 G C -1.437 173.154 174.900 -0.514 0.000 1.307 12 G CA -1.123 43.954 45.100 -0.039 0.000 1.016 12 G HN -0.097 nan 8.290 nan 0.000 0.503 13 P HA -0.231 nan 4.420 nan 0.000 0.222 13 P C 1.736 178.558 177.300 -0.796 0.000 1.159 13 P CA 2.011 64.123 63.100 -1.647 0.000 0.920 13 P CB 0.121 31.239 31.700 -0.969 0.000 0.793 14 E N -1.783 118.160 120.200 -0.428 0.000 2.472 14 E HA -0.203 4.147 4.350 0.001 0.000 0.200 14 E C 1.303 177.811 176.600 -0.154 0.000 1.046 14 E CA 1.364 57.612 56.400 -0.253 0.000 0.871 14 E CB -1.228 28.307 29.700 -0.274 0.000 0.806 14 E HN 0.503 nan 8.360 nan 0.000 0.533 15 H N -1.550 117.512 119.070 -0.014 0.000 2.750 15 H HA 0.070 4.627 4.556 0.001 0.000 0.263 15 H C 0.988 176.434 175.328 0.197 0.000 0.964 15 H CA 0.100 56.211 56.048 0.105 0.000 1.205 15 H CB 0.021 29.861 29.762 0.130 0.000 1.454 15 H HN 0.160 nan 8.280 nan 0.000 0.503 16 W N 2.050 123.458 121.300 0.178 0.000 2.331 16 W HA -0.180 4.481 4.660 0.001 0.000 0.291 16 W C 2.403 179.001 176.519 0.131 0.000 1.214 16 W CA 1.524 58.959 57.345 0.150 0.000 1.228 16 W CB -1.335 28.167 29.460 0.069 0.000 1.135 16 W HN 0.583 nan 8.180 nan 0.000 0.537 17 H N -0.548 118.702 119.070 0.300 0.000 2.489 17 H HA -0.031 4.526 4.556 0.001 0.000 0.293 17 H C 1.721 177.124 175.328 0.125 0.000 1.066 17 H CA 1.814 57.974 56.048 0.187 0.000 1.305 17 H CB -0.577 29.248 29.762 0.105 0.000 1.386 17 H HN 0.031 nan 8.280 nan 0.000 0.551 18 K N 0.013 120.132 120.400 -0.467 0.000 2.217 18 K HA -0.078 4.243 4.320 0.001 0.000 0.202 18 K C 0.762 177.255 176.600 -0.177 0.000 1.051 18 K CA 1.270 57.365 56.287 -0.321 0.000 0.952 18 K CB 0.245 32.571 32.500 -0.291 0.000 0.736 18 K HN 0.466 nan 8.250 nan 0.000 0.453 19 D N -0.792 119.485 120.400 -0.205 0.000 2.423 19 D HA 0.074 4.714 4.640 0.001 0.000 0.208 19 D C -0.431 175.390 176.300 -0.798 0.000 1.068 19 D CA 0.450 54.155 54.000 -0.492 0.000 0.860 19 D CB 0.527 40.949 40.800 -0.630 0.000 0.992 19 D HN -0.001 nan 8.370 nan 0.000 0.504 20 F N 0.349 120.298 119.950 -0.001 0.000 2.691 20 F HA 0.312 4.840 4.527 0.001 0.000 0.371 20 F C -1.874 173.955 175.800 0.048 0.000 1.159 20 F CA -2.075 55.922 58.000 -0.006 0.000 1.174 20 F CB 1.872 40.832 39.000 -0.067 0.000 1.419 20 F HN -0.258 nan 8.300 nan 0.000 0.514 21 P HA -0.185 nan 4.420 nan 0.000 0.218 21 P C 1.974 179.359 177.300 0.141 0.000 1.146 21 P CA 1.241 64.425 63.100 0.141 0.000 0.813 21 P CB 0.421 32.172 31.700 0.085 0.000 0.778 22 I N -1.129 119.525 120.570 0.140 0.000 3.083 22 I HA -0.166 4.005 4.170 0.001 0.000 0.273 22 I C 1.703 177.887 176.117 0.113 0.000 1.297 22 I CA 0.396 61.760 61.300 0.107 0.000 1.452 22 I CB -0.163 37.888 38.000 0.085 0.000 1.078 22 I HN -0.100 nan 8.210 nan 0.000 0.484 23 A N 0.328 123.242 122.820 0.157 0.000 2.125 23 A HA -0.160 4.160 4.320 0.001 0.000 0.219 23 A C 1.802 179.451 177.584 0.108 0.000 1.156 23 A CA 1.203 53.339 52.037 0.164 0.000 0.671 23 A CB -0.268 18.887 19.000 0.258 0.000 0.794 23 A HN 0.467 nan 8.150 nan 0.000 0.459 24 K N -0.232 120.220 120.400 0.086 0.000 2.726 24 K HA 0.262 4.583 4.320 0.001 0.000 0.209 24 K C 0.799 177.423 176.600 0.041 0.000 1.082 24 K CA 0.074 56.385 56.287 0.041 0.000 1.081 24 K CB 0.810 33.318 32.500 0.012 0.000 0.830 24 K HN 0.354 nan 8.250 nan 0.000 0.470 25 G N 0.659 109.492 108.800 0.055 0.000 2.508 25 G HA2 0.015 3.976 3.960 0.001 0.000 0.278 25 G HA3 0.015 3.976 3.960 0.001 0.000 0.278 25 G C 0.532 175.462 174.900 0.050 0.000 1.389 25 G CA -0.294 44.837 45.100 0.052 0.000 1.050 25 G HN 0.076 nan 8.290 nan 0.000 0.522 26 E N -0.375 119.857 120.200 0.053 0.000 2.442 26 E HA 0.027 4.378 4.350 0.001 0.000 0.195 26 E C 0.849 177.496 176.600 0.078 0.000 1.030 26 E CA 0.401 56.835 56.400 0.056 0.000 0.869 26 E CB 0.422 30.152 29.700 0.051 0.000 0.857 26 E HN 0.373 nan 8.360 nan 0.000 0.505 27 R N 1.119 121.675 120.500 0.093 0.000 2.718 27 R HA 0.213 4.554 4.340 0.001 0.000 0.307 27 R C -0.196 176.198 176.300 0.156 0.000 1.244 27 R CA -0.220 55.960 56.100 0.135 0.000 1.348 27 R CB 0.866 31.244 30.300 0.132 0.000 1.304 27 R HN -0.079 nan 8.270 nan 0.000 0.663 28 Q N 0.731 120.610 119.800 0.132 0.000 2.259 28 Q HA 0.399 4.740 4.340 0.001 0.000 0.246 28 Q C -0.150 175.936 176.000 0.144 0.000 0.920 28 Q CA 0.052 55.933 55.803 0.130 0.000 0.895 28 Q CB 2.185 30.977 28.738 0.090 0.000 1.220 28 Q HN 0.114 nan 8.270 nan 0.000 0.439 29 S N 2.283 118.066 115.700 0.138 0.000 2.600 29 S HA 0.666 5.137 4.470 0.001 0.000 0.300 29 S C -2.263 172.310 174.600 -0.046 0.000 1.087 29 S CA -1.082 57.143 58.200 0.042 0.000 0.965 29 S CB 2.035 65.268 63.200 0.055 0.000 1.089 29 S HN 0.461 nan 8.310 nan 0.000 0.496 30 P HA 0.603 nan 4.420 nan 0.000 0.306 30 P C -1.029 176.104 177.300 -0.277 0.000 1.309 30 P CA -0.450 62.334 63.100 -0.525 0.000 0.759 30 P CB 0.656 31.742 31.700 -1.024 0.000 1.314 31 V N -4.746 115.006 119.914 -0.271 0.000 3.206 31 V HA 0.575 4.696 4.120 0.001 0.000 0.305 31 V C -1.117 174.902 176.094 -0.124 0.000 1.257 31 V CA -1.016 61.168 62.300 -0.194 0.000 1.057 31 V CB 1.354 32.987 31.823 -0.317 0.000 1.075 31 V HN 0.487 nan 8.190 nan 0.000 0.443 32 D N 0.401 120.725 120.400 -0.127 0.000 2.210 32 D HA 0.547 5.188 4.640 0.001 0.000 0.249 32 D C -0.529 175.661 176.300 -0.183 0.000 1.062 32 D CA -0.320 53.614 54.000 -0.111 0.000 0.891 32 D CB 1.239 41.985 40.800 -0.090 0.000 1.186 32 D HN 0.686 nan 8.370 nan 0.000 0.432 33 I N 3.079 123.510 120.570 -0.232 0.000 2.330 33 I HA 0.159 4.330 4.170 0.001 0.000 0.286 33 I C -0.136 175.775 176.117 -0.342 0.000 1.025 33 I CA -0.655 60.413 61.300 -0.387 0.000 1.197 33 I CB 1.205 38.778 38.000 -0.711 0.000 1.358 33 I HN 0.340 nan 8.210 nan 0.000 0.467 34 D N 5.656 125.904 120.400 -0.253 0.000 2.393 34 D HA 0.033 4.674 4.640 0.001 0.000 0.232 34 D C 1.382 177.533 176.300 -0.248 0.000 1.192 34 D CA -0.121 53.768 54.000 -0.186 0.000 0.882 34 D CB 1.279 42.029 40.800 -0.083 0.000 1.038 34 D HN 0.646 nan 8.370 nan 0.000 0.499 35 T N 1.070 115.403 114.554 -0.367 0.000 3.139 35 T HA -0.133 4.217 4.350 0.001 0.000 0.267 35 T C 1.100 175.549 174.700 -0.417 0.000 1.164 35 T CA 0.908 62.806 62.100 -0.337 0.000 1.075 35 T CB -0.185 68.531 68.868 -0.254 0.000 0.904 35 T HN 0.457 nan 8.240 nan 0.000 0.540 36 H N -0.308 118.776 119.070 0.023 0.000 2.750 36 H HA 0.262 4.819 4.556 0.001 0.000 0.263 36 H C 1.726 177.061 175.328 0.011 0.000 0.964 36 H CA 0.672 56.733 56.048 0.021 0.000 1.205 36 H CB 0.280 30.049 29.762 0.012 0.000 1.454 36 H HN 0.397 nan 8.280 nan 0.000 0.503 37 T N 0.387 114.966 114.554 0.042 0.000 3.039 37 T HA 0.224 4.574 4.350 0.001 0.000 0.250 37 T C 1.226 175.931 174.700 0.008 0.000 1.052 37 T CA 0.312 62.426 62.100 0.023 0.000 1.125 37 T CB 0.092 68.958 68.868 -0.003 0.000 0.908 37 T HN 0.292 nan 8.240 nan 0.000 0.473 38 A N 2.691 125.505 122.820 -0.010 0.000 2.475 38 A HA 0.350 4.670 4.320 0.001 0.000 0.293 38 A C 0.306 177.921 177.584 0.051 0.000 1.252 38 A CA -0.119 51.936 52.037 0.030 0.000 0.920 38 A CB -0.248 18.779 19.000 0.045 0.000 1.125 38 A HN 0.279 nan 8.150 nan 0.000 0.528 39 K N 2.865 123.291 120.400 0.043 0.000 2.205 39 K HA 0.223 4.544 4.320 0.001 0.000 0.279 39 K C -0.501 176.116 176.600 0.028 0.000 1.027 39 K CA -0.529 55.781 56.287 0.038 0.000 0.932 39 K CB 0.413 32.934 32.500 0.034 0.000 1.032 39 K HN 0.635 nan 8.250 nan 0.000 0.466 40 Y N 2.908 123.136 120.300 -0.120 0.000 2.702 40 Y HA -0.025 4.526 4.550 0.001 0.000 0.336 40 Y C -0.444 175.400 175.900 -0.095 0.000 1.235 40 Y CA 0.335 58.335 58.100 -0.166 0.000 1.492 40 Y CB 0.599 38.961 38.460 -0.163 0.000 1.308 40 Y HN 0.574 nan 8.280 nan 0.000 0.589 41 D N 7.605 127.586 120.400 -0.698 0.000 2.469 41 D HA 0.327 4.968 4.640 0.001 0.000 0.251 41 D C -2.352 173.478 176.300 -0.783 0.000 1.173 41 D CA -2.427 51.237 54.000 -0.559 0.000 0.882 41 D CB 1.821 42.469 40.800 -0.253 0.000 1.129 41 D HN 0.311 nan 8.370 nan 0.000 0.549 42 P HA -0.051 nan 4.420 nan 0.000 0.231 42 P C 0.868 178.042 177.300 -0.211 0.000 1.158 42 P CA 0.693 63.523 63.100 -0.450 0.000 0.763 42 P CB 0.257 31.838 31.700 -0.197 0.000 0.805 43 S N -2.211 113.380 115.700 -0.182 0.000 2.575 43 S HA 0.117 4.588 4.470 0.001 0.000 0.215 43 S C 0.619 175.180 174.600 -0.064 0.000 0.966 43 S CA -0.211 57.934 58.200 -0.092 0.000 0.911 43 S CB -0.789 62.372 63.200 -0.066 0.000 0.780 43 S HN 0.027 nan 8.310 nan 0.000 0.514 44 L N 2.160 123.330 121.223 -0.088 0.000 2.380 44 L HA 0.348 4.689 4.340 0.001 0.000 0.273 44 L C 0.407 177.287 176.870 0.016 0.000 1.138 44 L CA -0.235 54.596 54.840 -0.014 0.000 0.832 44 L CB 0.774 42.824 42.059 -0.015 0.000 1.124 44 L HN 0.114 nan 8.230 nan 0.000 0.454 45 K N 3.339 123.771 120.400 0.053 0.000 2.090 45 K HA 0.427 4.747 4.320 0.001 0.000 0.249 45 K C -2.329 174.323 176.600 0.087 0.000 0.995 45 K CA -1.710 54.605 56.287 0.047 0.000 0.914 45 K CB 0.611 33.125 32.500 0.023 0.000 1.057 45 K HN 0.274 nan 8.250 nan 0.000 0.462 46 P HA 0.018 nan 4.420 nan 0.000 0.268 46 P C -0.608 176.716 177.300 0.039 0.000 1.204 46 P CA -0.052 63.088 63.100 0.068 0.000 0.768 46 P CB 0.468 32.185 31.700 0.028 0.000 0.842 47 L N 2.020 123.271 121.223 0.047 0.000 2.439 47 L HA 0.232 4.573 4.340 0.001 0.000 0.269 47 L C 0.610 177.424 176.870 -0.092 0.000 1.179 47 L CA 0.255 55.054 54.840 -0.069 0.000 0.828 47 L CB 0.789 42.772 42.059 -0.127 0.000 1.106 47 L HN 0.384 nan 8.230 nan 0.000 0.467 48 S N 2.872 118.490 115.700 -0.137 0.000 2.596 48 S HA 0.542 5.013 4.470 0.001 0.000 0.318 48 S C -0.898 173.574 174.600 -0.213 0.000 1.097 48 S CA -0.608 57.507 58.200 -0.141 0.000 1.080 48 S CB 1.065 64.199 63.200 -0.110 0.000 0.991 48 S HN 0.288 nan 8.310 nan 0.000 0.471 49 V N 4.860 124.623 119.914 -0.251 0.000 2.376 49 V HA 0.493 4.614 4.120 0.001 0.000 0.287 49 V C -0.291 175.561 176.094 -0.403 0.000 1.015 49 V CA -0.655 61.395 62.300 -0.415 0.000 0.834 49 V CB 1.462 32.998 31.823 -0.477 0.000 1.001 49 V HN 0.849 nan 8.190 nan 0.000 0.428 50 S N 4.634 120.111 115.700 -0.372 0.000 2.577 50 S HA 0.506 4.977 4.470 0.001 0.000 0.294 50 S C -0.360 174.205 174.600 -0.058 0.000 1.161 50 S CA -0.357 57.728 58.200 -0.191 0.000 1.143 50 S CB 0.319 63.463 63.200 -0.094 0.000 0.991 50 S HN 0.661 nan 8.310 nan 0.000 0.475 51 Y N 1.352 121.633 120.300 -0.033 0.000 2.500 51 Y HA 0.113 4.664 4.550 0.001 0.000 0.246 51 Y C 1.867 177.759 175.900 -0.013 0.000 1.146 51 Y CA -1.254 56.828 58.100 -0.030 0.000 1.230 51 Y CB -0.161 38.281 38.460 -0.030 0.000 1.214 51 Y HN 0.569 nan 8.280 nan 0.000 0.526 52 D N -0.043 120.430 120.400 0.122 0.000 2.265 52 D HA -0.215 4.426 4.640 0.001 0.000 0.208 52 D C 0.846 177.186 176.300 0.067 0.000 0.977 52 D CA 1.291 55.335 54.000 0.073 0.000 0.871 52 D CB -0.050 40.772 40.800 0.036 0.000 0.925 52 D HN 0.394 nan 8.370 nan 0.000 0.485 53 Q N -0.123 119.723 119.800 0.076 0.000 2.198 53 Q HA 0.373 4.714 4.340 0.001 0.000 0.209 53 Q C 0.241 176.297 176.000 0.093 0.000 0.848 53 Q CA -0.275 55.569 55.803 0.069 0.000 0.974 53 Q CB 1.086 29.855 28.738 0.052 0.000 1.115 53 Q HN 0.277 nan 8.270 nan 0.000 0.494 54 A N 1.373 124.259 122.820 0.109 0.000 2.567 54 A HA 0.095 4.416 4.320 0.001 0.000 0.240 54 A C 0.081 177.813 177.584 0.248 0.000 1.053 54 A CA 0.639 52.749 52.037 0.122 0.000 0.755 54 A CB 0.143 19.148 19.000 0.008 0.000 0.978 54 A HN 0.079 nan 8.150 nan 0.000 0.507 55 T N 2.960 117.716 114.554 0.338 0.000 2.842 55 T HA 0.460 4.811 4.350 0.001 0.000 0.308 55 T C 0.375 175.284 174.700 0.349 0.000 1.041 55 T CA -0.010 62.266 62.100 0.293 0.000 0.964 55 T CB 0.610 69.582 68.868 0.173 0.000 0.972 55 T HN 0.933 nan 8.240 nan 0.000 0.460 56 S N 3.275 119.042 115.700 0.112 0.000 2.617 56 S HA 0.603 5.074 4.470 0.001 0.000 0.269 56 S C 0.689 175.193 174.600 -0.159 0.000 1.292 56 S CA -0.825 57.164 58.200 -0.352 0.000 1.010 56 S CB 0.973 63.950 63.200 -0.371 0.000 0.944 56 S HN 0.601 nan 8.310 nan 0.000 0.536 57 L N -0.038 121.068 121.223 -0.195 0.000 2.746 57 L HA 0.496 4.836 4.340 0.001 0.000 0.230 57 L C 1.068 177.910 176.870 -0.047 0.000 1.034 57 L CA -0.061 54.731 54.840 -0.079 0.000 0.922 57 L CB 0.309 42.338 42.059 -0.051 0.000 1.496 57 L HN 0.675 nan 8.230 nan 0.000 0.498 58 R N -0.211 120.237 120.500 -0.087 0.000 2.734 58 R HA 0.579 4.919 4.340 0.001 0.000 0.271 58 R C -2.086 174.112 176.300 -0.170 0.000 1.021 58 R CA -0.669 55.390 56.100 -0.068 0.000 0.893 58 R CB 2.958 33.212 30.300 -0.076 0.000 1.244 58 R HN -0.077 nan 8.270 nan 0.000 0.464 59 I N 2.696 123.138 120.570 -0.214 0.000 2.498 59 I HA 0.501 4.671 4.170 0.001 0.000 0.290 59 I C -1.942 174.037 176.117 -0.230 0.000 1.032 59 I CA -0.677 60.405 61.300 -0.363 0.000 1.073 59 I CB 1.751 39.333 38.000 -0.697 0.000 1.251 59 I HN 0.570 nan 8.210 nan 0.000 0.426 60 L N 7.469 128.590 121.223 -0.170 0.000 2.409 60 L HA 0.650 4.991 4.340 0.001 0.000 0.262 60 L C -1.668 175.169 176.870 -0.056 0.000 0.992 60 L CA -0.363 54.411 54.840 -0.111 0.000 0.817 60 L CB 1.988 43.989 42.059 -0.097 0.000 1.350 60 L HN 0.666 nan 8.230 nan 0.000 0.411 61 N N 2.098 120.764 118.700 -0.056 0.000 2.469 61 N HA 0.228 4.969 4.740 0.001 0.000 0.253 61 N C -0.515 174.956 175.510 -0.065 0.000 0.970 61 N CA -0.332 52.705 53.050 -0.022 0.000 0.940 61 N CB 0.884 39.359 38.487 -0.021 0.000 1.128 61 N HN 0.815 nan 8.380 nan 0.000 0.503 62 N N 3.011 121.632 118.700 -0.132 0.000 2.270 62 N HA 0.180 4.921 4.740 0.001 0.000 0.198 62 N C 1.042 176.429 175.510 -0.206 0.000 1.117 62 N CA 0.359 53.289 53.050 -0.200 0.000 0.845 62 N CB 0.246 38.550 38.487 -0.305 0.000 0.980 62 N HN 0.679 nan 8.380 nan 0.000 0.486 63 G N 0.455 109.198 108.800 -0.095 0.000 2.213 63 G HA2 -0.292 3.668 3.960 0.001 0.000 0.226 63 G HA3 -0.292 3.668 3.960 0.001 0.000 0.226 63 G C 0.567 175.616 174.900 0.248 0.000 0.992 63 G CA 0.393 45.525 45.100 0.053 0.000 0.632 63 G HN 0.716 nan 8.290 nan 0.000 0.511 64 H N -1.097 118.101 119.070 0.213 0.000 3.540 64 H HA 0.715 5.271 4.556 0.001 0.000 0.259 64 H C 0.621 176.091 175.328 0.235 0.000 1.197 64 H CA 0.779 57.052 56.048 0.374 0.000 1.136 64 H CB 0.252 30.230 29.762 0.360 0.000 1.605 64 H HN 1.570 nan 8.280 nan 0.000 0.657 65 A N 1.119 123.948 122.820 0.016 0.000 2.375 65 A HA 0.452 4.773 4.320 0.001 0.000 0.299 65 A C -2.093 175.526 177.584 0.058 0.000 1.044 65 A CA -0.541 51.515 52.037 0.033 0.000 0.585 65 A CB 0.240 19.219 19.000 -0.036 0.000 1.438 65 A HN 0.241 nan 8.150 nan 0.000 0.574 66 F N 0.141 120.128 119.950 0.061 0.000 2.551 66 F HA 0.799 5.327 4.527 0.001 0.000 0.316 66 F C -0.604 175.164 175.800 -0.053 0.000 1.089 66 F CA -0.946 57.017 58.000 -0.062 0.000 0.915 66 F CB 1.258 40.179 39.000 -0.132 0.000 1.186 66 F HN 0.552 nan 8.300 nan 0.000 0.456 67 N N 1.449 120.192 118.700 0.071 0.000 2.370 67 N HA 0.659 5.399 4.740 0.001 0.000 0.303 67 N C -1.757 173.637 175.510 -0.194 0.000 1.103 67 N CA -1.103 51.913 53.050 -0.057 0.000 0.848 67 N CB 2.699 41.134 38.487 -0.086 0.000 1.235 67 N HN 0.457 nan 8.380 nan 0.000 0.496 68 V N 2.100 121.751 119.914 -0.438 0.000 2.304 68 V HA 0.175 4.295 4.120 0.001 0.000 0.278 68 V C -0.372 175.417 176.094 -0.509 0.000 1.018 68 V CA -0.573 61.327 62.300 -0.667 0.000 0.814 68 V CB 0.765 31.815 31.823 -1.287 0.000 1.021 68 V HN 0.647 nan 8.190 nan 0.000 0.440 69 E N 4.248 124.235 120.200 -0.356 0.000 2.313 69 E HA 0.526 4.877 4.350 0.001 0.000 0.276 69 E C -1.136 175.285 176.600 -0.299 0.000 1.031 69 E CA -0.137 56.143 56.400 -0.200 0.000 0.857 69 E CB 1.253 30.876 29.700 -0.128 0.000 1.040 69 E HN 0.481 nan 8.360 nan 0.000 0.408 70 F N 0.605 120.536 119.950 -0.031 0.000 2.575 70 F HA 0.163 4.691 4.527 0.001 0.000 0.330 70 F C 0.594 176.415 175.800 0.035 0.000 1.056 70 F CA -0.956 57.053 58.000 0.015 0.000 0.964 70 F CB 1.116 40.129 39.000 0.022 0.000 1.258 70 F HN 0.307 nan 8.300 nan 0.000 0.484 71 D N 1.810 122.364 120.400 0.257 0.000 2.339 71 D HA 0.030 4.671 4.640 0.001 0.000 0.256 71 D C -0.568 175.845 176.300 0.188 0.000 1.214 71 D CA 0.061 54.165 54.000 0.172 0.000 0.877 71 D CB 0.648 41.527 40.800 0.133 0.000 1.111 71 D HN 0.607 nan 8.370 nan 0.000 0.478 72 D N 1.630 122.147 120.400 0.195 0.000 2.894 72 D HA -0.032 4.609 4.640 0.001 0.000 0.273 72 D C 0.856 177.292 176.300 0.227 0.000 1.328 72 D CA -0.393 53.742 54.000 0.224 0.000 0.845 72 D CB 0.019 41.041 40.800 0.370 0.000 1.072 72 D HN 0.189 nan 8.370 nan 0.000 0.484 73 S N -0.680 115.112 115.700 0.155 0.000 2.478 73 S HA 0.040 4.511 4.470 0.001 0.000 0.222 73 S C 0.614 175.272 174.600 0.096 0.000 1.008 73 S CA 0.163 58.444 58.200 0.135 0.000 0.928 73 S CB 0.002 63.263 63.200 0.101 0.000 0.781 73 S HN 0.311 nan 8.310 nan 0.000 0.518 74 Q N -0.015 119.822 119.800 0.063 0.000 2.943 74 Q HA 0.537 4.878 4.340 0.001 0.000 0.328 74 Q C -1.632 174.361 176.000 -0.012 0.000 0.934 74 Q CA -0.850 54.968 55.803 0.024 0.000 0.782 74 Q CB 0.032 28.786 28.738 0.027 0.000 1.470 74 Q HN -0.108 nan 8.270 nan 0.000 0.503 75 D N 0.043 120.428 120.400 -0.026 0.000 3.072 75 D HA 0.158 4.798 4.640 0.001 0.000 0.250 75 D C 0.143 176.434 176.300 -0.015 0.000 1.304 75 D CA 0.072 54.045 54.000 -0.044 0.000 0.861 75 D CB 0.281 41.044 40.800 -0.062 0.000 1.062 75 D HN 0.430 nan 8.370 nan 0.000 0.481 76 K N 0.376 120.781 120.400 0.009 0.000 2.025 76 K HA 0.006 4.327 4.320 0.001 0.000 0.207 76 K C 0.669 177.293 176.600 0.040 0.000 1.049 76 K CA 0.727 57.031 56.287 0.028 0.000 0.933 76 K CB 0.320 32.849 32.500 0.049 0.000 0.714 76 K HN 0.088 nan 8.250 nan 0.000 0.438 77 A N 1.155 124.003 122.820 0.047 0.000 2.363 77 A HA 0.465 4.786 4.320 0.001 0.000 0.296 77 A C -0.678 176.968 177.584 0.104 0.000 1.237 77 A CA -0.753 51.348 52.037 0.106 0.000 0.773 77 A CB 0.752 19.812 19.000 0.100 0.000 1.153 77 A HN 0.044 nan 8.150 nan 0.000 0.473 78 V N 0.330 120.280 119.914 0.061 0.000 3.141 78 V HA 0.913 5.033 4.120 0.001 0.000 0.312 78 V C -1.046 175.000 176.094 -0.079 0.000 1.157 78 V CA -1.074 61.234 62.300 0.013 0.000 1.041 78 V CB 1.782 33.577 31.823 -0.045 0.000 1.071 78 V HN 0.956 nan 8.190 nan 0.000 0.441 79 L N 2.611 123.752 121.223 -0.136 0.000 2.356 79 L HA 0.888 5.228 4.340 0.001 0.000 0.277 79 L C -0.392 176.378 176.870 -0.166 0.000 0.996 79 L CA -0.134 54.540 54.840 -0.277 0.000 0.822 79 L CB 1.321 43.013 42.059 -0.612 0.000 1.256 79 L HN 1.099 nan 8.230 nan 0.000 0.413 80 K N 3.044 123.345 120.400 -0.165 0.000 2.466 80 K HA 0.980 5.301 4.320 0.001 0.000 0.277 80 K C -0.060 176.467 176.600 -0.120 0.000 1.039 80 K CA -0.659 55.569 56.287 -0.098 0.000 0.904 80 K CB 0.808 33.270 32.500 -0.063 0.000 1.506 80 K HN 0.988 nan 8.250 nan 0.000 0.441 81 G N -0.707 108.046 108.800 -0.077 0.000 2.642 81 G HA2 0.171 4.131 3.960 0.001 0.000 0.231 81 G HA3 0.171 4.131 3.960 0.001 0.000 0.231 81 G C 0.602 175.453 174.900 -0.082 0.000 1.338 81 G CA 0.282 45.343 45.100 -0.066 0.000 0.883 81 G HN 1.793 nan 8.290 nan 0.000 0.570 82 G N -0.788 107.990 108.800 -0.038 0.000 2.596 82 G HA2 -0.074 3.887 3.960 0.001 0.000 0.304 82 G HA3 -0.074 3.887 3.960 0.001 0.000 0.304 82 G C -0.303 174.607 174.900 0.018 0.000 1.189 82 G CA 1.829 46.928 45.100 -0.001 0.000 0.986 82 G HN 1.646 nan 8.290 nan 0.000 0.548 83 P HA 0.312 nan 4.420 nan 0.000 0.267 83 P C 0.741 178.024 177.300 -0.028 0.000 1.289 83 P CA 0.032 63.133 63.100 0.003 0.000 0.866 83 P CB 0.167 31.882 31.700 0.026 0.000 1.309 84 L N 0.640 121.822 121.223 -0.069 0.000 2.417 84 L HA 0.328 4.669 4.340 0.001 0.000 0.268 84 L C 0.359 177.253 176.870 0.041 0.000 1.158 84 L CA -0.089 54.732 54.840 -0.032 0.000 0.819 84 L CB 0.230 42.220 42.059 -0.114 0.000 1.112 84 L HN -0.207 nan 8.230 nan 0.000 0.458 85 D N 1.690 122.151 120.400 0.103 0.000 2.278 85 D HA 0.542 5.183 4.640 0.001 0.000 0.245 85 D C 0.474 176.818 176.300 0.073 0.000 1.052 85 D CA 0.506 54.544 54.000 0.062 0.000 0.834 85 D CB 2.015 42.840 40.800 0.041 0.000 1.194 85 D HN 0.771 nan 8.370 nan 0.000 0.481 86 G N 2.099 110.906 108.800 0.011 0.000 2.527 86 G HA2 -0.119 3.841 3.960 0.001 0.000 0.227 86 G HA3 -0.119 3.841 3.960 0.001 0.000 0.227 86 G C -0.400 174.481 174.900 -0.031 0.000 1.291 86 G CA -0.111 44.959 45.100 -0.051 0.000 0.904 86 G HN 0.772 nan 8.290 nan 0.000 0.577 87 T N -2.600 111.871 114.554 -0.138 0.000 2.881 87 T HA 0.662 5.013 4.350 0.001 0.000 0.290 87 T C -1.148 173.408 174.700 -0.241 0.000 1.000 87 T CA -0.604 61.435 62.100 -0.101 0.000 0.978 87 T CB 1.970 70.766 68.868 -0.119 0.000 0.997 87 T HN 0.932 nan 8.240 nan 0.000 0.443 88 Y N 1.159 121.358 120.300 -0.168 0.000 2.352 88 Y HA 0.608 5.158 4.550 0.001 0.000 0.339 88 Y C 0.730 176.524 175.900 -0.178 0.000 0.992 88 Y CA -1.208 56.791 58.100 -0.168 0.000 1.100 88 Y CB 1.699 40.086 38.460 -0.122 0.000 1.192 88 Y HN 0.645 nan 8.280 nan 0.000 0.458 89 R N 3.070 123.430 120.500 -0.233 0.000 2.368 89 R HA 0.474 4.815 4.340 0.001 0.000 0.302 89 R C -1.115 175.134 176.300 -0.084 0.000 1.002 89 R CA -0.980 54.957 56.100 -0.272 0.000 0.929 89 R CB 0.773 30.675 30.300 -0.664 0.000 1.073 89 R HN 0.734 nan 8.270 nan 0.000 0.464 90 L N 4.909 126.153 121.223 0.035 0.000 2.416 90 L HA 0.129 4.470 4.340 0.001 0.000 0.272 90 L C 0.272 177.118 176.870 -0.040 0.000 1.161 90 L CA 0.565 55.346 54.840 -0.099 0.000 0.845 90 L CB 1.082 43.002 42.059 -0.231 0.000 1.119 90 L HN 0.863 nan 8.230 nan 0.000 0.464 91 I N 1.998 122.575 120.570 0.011 0.000 4.338 91 I HA 0.296 4.467 4.170 0.001 0.000 0.315 91 I C -0.464 175.745 176.117 0.153 0.000 1.262 91 I CA 0.547 61.935 61.300 0.146 0.000 1.298 91 I CB 0.176 38.291 38.000 0.190 0.000 1.257 91 I HN 0.888 nan 8.210 nan 0.000 0.444 92 Q N 0.111 119.976 119.800 0.109 0.000 2.776 92 Q HA 0.453 4.794 4.340 0.001 0.000 0.289 92 Q C -1.335 174.776 176.000 0.185 0.000 0.912 92 Q CA -0.787 55.116 55.803 0.167 0.000 0.789 92 Q CB 1.148 29.909 28.738 0.038 0.000 1.498 92 Q HN 0.099 nan 8.270 nan 0.000 0.408 93 F N -1.014 119.018 119.950 0.137 0.000 2.599 93 F HA 0.938 5.465 4.527 0.001 0.000 0.311 93 F C -1.033 174.737 175.800 -0.049 0.000 1.076 93 F CA -0.569 57.419 58.000 -0.020 0.000 0.937 93 F CB 1.918 40.871 39.000 -0.078 0.000 1.282 93 F HN 0.908 nan 8.300 nan 0.000 0.460 94 H N -0.445 118.695 119.070 0.116 0.000 2.960 94 H HA 0.655 5.211 4.556 0.001 0.000 0.323 94 H C -2.233 172.860 175.328 -0.392 0.000 1.326 94 H CA -1.056 54.904 56.048 -0.146 0.000 1.124 94 H CB 1.770 31.449 29.762 -0.138 0.000 1.853 94 H HN 0.649 nan 8.280 nan 0.000 0.536 95 F N -0.404 119.416 119.950 -0.217 0.000 2.654 95 F HA 0.522 5.050 4.527 0.001 0.000 0.334 95 F C 0.047 175.767 175.800 -0.133 0.000 1.078 95 F CA -0.690 57.243 58.000 -0.111 0.000 0.986 95 F CB 1.689 40.725 39.000 0.060 0.000 1.362 95 F HN 0.434 nan 8.300 nan 0.000 0.498 96 H N -0.116 119.266 119.070 0.519 0.000 2.782 96 H HA 0.304 4.861 4.556 0.001 0.000 0.347 96 H C -1.592 174.040 175.328 0.507 0.000 1.038 96 H CA -0.966 55.278 56.048 0.328 0.000 1.255 96 H CB 1.891 31.791 29.762 0.231 0.000 1.623 96 H HN 0.807 nan 8.280 nan 0.000 0.525 97 W N 2.024 123.549 121.300 0.375 0.000 3.038 97 W HA 0.743 5.404 4.660 0.001 0.000 0.347 97 W C -0.733 175.980 176.519 0.324 0.000 1.219 97 W CA -1.309 56.223 57.345 0.312 0.000 1.142 97 W CB 0.640 30.320 29.460 0.366 0.000 1.484 97 W HN 0.678 nan 8.180 nan 0.000 0.586 98 G N -0.327 108.744 108.800 0.451 0.000 2.735 98 G HA2 0.420 4.381 3.960 0.001 0.000 0.301 98 G HA3 0.420 4.381 3.960 0.001 0.000 0.301 98 G C 0.219 175.339 174.900 0.368 0.000 1.279 98 G CA -0.427 44.898 45.100 0.376 0.000 1.019 98 G HN 0.920 nan 8.290 nan 0.000 0.497 99 S N -1.470 114.405 115.700 0.291 0.000 2.496 99 S HA 0.269 4.739 4.470 0.001 0.000 0.224 99 S C 0.720 175.424 174.600 0.173 0.000 0.996 99 S CA 0.227 58.565 58.200 0.229 0.000 0.927 99 S CB -0.266 63.050 63.200 0.192 0.000 0.774 99 S HN 0.313 nan 8.310 nan 0.000 0.524 100 L N 0.301 121.617 121.223 0.155 0.000 2.409 100 L HA 0.451 4.792 4.340 0.001 0.000 0.255 100 L C -0.078 176.842 176.870 0.083 0.000 1.027 100 L CA -0.887 54.014 54.840 0.102 0.000 0.834 100 L CB 1.591 43.699 42.059 0.081 0.000 1.426 100 L HN -0.184 nan 8.230 nan 0.000 0.411 101 D N 1.016 121.446 120.400 0.050 0.000 2.265 101 D HA -0.103 4.538 4.640 0.001 0.000 0.208 101 D C 1.768 178.073 176.300 0.008 0.000 0.977 101 D CA 1.407 55.425 54.000 0.031 0.000 0.871 101 D CB 0.083 40.891 40.800 0.013 0.000 0.925 101 D HN 0.811 nan 8.370 nan 0.000 0.485 102 G N -0.059 108.742 108.800 0.002 0.000 2.471 102 G HA2 -0.147 3.814 3.960 0.001 0.000 0.219 102 G HA3 -0.147 3.814 3.960 0.001 0.000 0.219 102 G C 0.705 175.562 174.900 -0.073 0.000 1.125 102 G CA 0.526 45.607 45.100 -0.032 0.000 0.775 102 G HN 0.413 nan 8.290 nan 0.000 0.548 103 Q N -3.586 116.174 119.800 -0.067 0.000 2.615 103 Q HA 0.635 4.976 4.340 0.001 0.000 0.298 103 Q C 0.224 176.068 176.000 -0.262 0.000 1.023 103 Q CA -0.527 55.143 55.803 -0.222 0.000 0.768 103 Q CB 1.698 30.319 28.738 -0.195 0.000 1.500 103 Q HN 0.354 nan 8.270 nan 0.000 0.441 104 G N 0.316 108.690 108.800 -0.709 0.000 3.211 104 G HA2 -0.176 3.784 3.960 0.001 0.000 0.202 104 G HA3 -0.176 3.784 3.960 0.001 0.000 0.202 104 G C 0.119 174.786 174.900 -0.389 0.000 1.035 104 G CA 0.079 44.863 45.100 -0.526 0.000 0.846 104 G HN 1.057 nan 8.290 nan 0.000 0.464 105 S N 0.403 115.972 115.700 -0.219 0.000 2.614 105 S HA 0.605 5.076 4.470 0.001 0.000 0.265 105 S C 0.837 175.437 174.600 -0.001 0.000 1.303 105 S CA 0.665 58.917 58.200 0.086 0.000 1.000 105 S CB 2.059 65.476 63.200 0.361 0.000 0.935 105 S HN 0.372 nan 8.310 nan 0.000 0.551 106 E N 0.431 120.727 120.200 0.158 0.000 2.132 106 E HA 0.058 4.409 4.350 0.001 0.000 0.193 106 E C -0.073 176.538 176.600 0.018 0.000 0.951 106 E CA 0.394 56.844 56.400 0.083 0.000 0.843 106 E CB -0.122 29.567 29.700 -0.019 0.000 0.807 106 E HN 0.769 nan 8.360 nan 0.000 0.467 107 H N 0.485 119.677 119.070 0.204 0.000 2.607 107 H HA 0.179 4.736 4.556 0.001 0.000 0.367 107 H C 0.092 175.589 175.328 0.281 0.000 1.181 107 H CA 0.450 56.619 56.048 0.201 0.000 1.402 107 H CB 1.083 30.985 29.762 0.233 0.000 1.474 107 H HN 0.016 nan 8.280 nan 0.000 0.596 108 T N -1.321 113.378 114.554 0.241 0.000 2.896 108 T HA 0.585 4.935 4.350 0.001 0.000 0.297 108 T C -1.094 173.595 174.700 -0.018 0.000 1.108 108 T CA -1.002 61.136 62.100 0.065 0.000 1.004 108 T CB 1.127 69.981 68.868 -0.024 0.000 1.159 108 T HN 0.277 nan 8.240 nan 0.000 0.499 109 V N 2.464 122.318 119.914 -0.100 0.000 2.376 109 V HA 0.373 4.494 4.120 0.001 0.000 0.287 109 V C -0.348 175.672 176.094 -0.125 0.000 1.015 109 V CA -0.562 61.652 62.300 -0.143 0.000 0.834 109 V CB 0.744 32.526 31.823 -0.069 0.000 1.001 109 V HN 1.139 nan 8.190 nan 0.000 0.428 110 D N 4.978 125.300 120.400 -0.130 0.000 2.708 110 D HA -0.179 4.462 4.640 0.001 0.000 0.236 110 D C 1.083 177.341 176.300 -0.070 0.000 1.146 110 D CA 0.975 54.928 54.000 -0.080 0.000 0.662 110 D CB -0.340 40.435 40.800 -0.040 0.000 1.059 110 D HN 0.852 nan 8.370 nan 0.000 0.428 111 K N -2.687 117.664 120.400 -0.082 0.000 3.587 111 K HA -0.241 4.079 4.320 0.001 0.000 0.294 111 K C 0.609 177.145 176.600 -0.107 0.000 1.279 111 K CA 1.324 57.566 56.287 -0.076 0.000 1.004 111 K CB -1.253 31.215 32.500 -0.054 0.000 1.276 111 K HN 0.533 nan 8.250 nan 0.000 0.459 112 K N 2.408 122.719 120.400 -0.148 0.000 2.298 112 K HA 0.145 4.465 4.320 0.001 0.000 0.280 112 K C -0.362 176.061 176.600 -0.294 0.000 1.032 112 K CA 0.159 56.306 56.287 -0.234 0.000 0.958 112 K CB 0.531 32.848 32.500 -0.306 0.000 0.978 112 K HN -0.001 nan 8.250 nan 0.000 0.472 113 K N 3.128 123.344 120.400 -0.307 0.000 2.182 113 K HA 0.224 4.544 4.320 0.001 0.000 0.262 113 K C -0.945 175.437 176.600 -0.363 0.000 0.957 113 K CA -0.659 55.460 56.287 -0.279 0.000 0.842 113 K CB 1.072 33.419 32.500 -0.254 0.000 1.099 113 K HN 0.387 nan 8.250 nan 0.000 0.438 114 Y N -0.209 119.983 120.300 -0.181 0.000 2.458 114 Y HA 0.215 4.765 4.550 0.001 0.000 0.322 114 Y C 1.349 177.225 175.900 -0.040 0.000 1.259 114 Y CA -0.230 57.812 58.100 -0.096 0.000 1.302 114 Y CB 1.219 39.657 38.460 -0.037 0.000 1.314 114 Y HN 0.749 nan 8.280 nan 0.000 0.509 115 A N 0.821 123.756 122.820 0.190 0.000 2.015 115 A HA 0.393 4.713 4.320 0.001 0.000 0.219 115 A C 0.716 178.420 177.584 0.200 0.000 1.163 115 A CA 1.536 53.651 52.037 0.131 0.000 0.646 115 A CB -0.507 18.555 19.000 0.103 0.000 0.806 115 A HN 0.758 nan 8.150 nan 0.000 0.448 116 A N -1.736 121.254 122.820 0.284 0.000 2.566 116 A HA 0.654 4.975 4.320 0.001 0.000 0.290 116 A C -1.062 176.767 177.584 0.409 0.000 1.071 116 A CA -0.267 51.995 52.037 0.375 0.000 0.658 116 A CB 0.669 19.919 19.000 0.416 0.000 1.285 116 A HN 0.209 nan 8.150 nan 0.000 0.427 117 E N -0.098 120.360 120.200 0.430 0.000 2.308 117 E HA 0.524 4.874 4.350 0.001 0.000 0.275 117 E C -2.037 174.667 176.600 0.174 0.000 0.890 117 E CA -0.654 55.924 56.400 0.297 0.000 0.754 117 E CB 1.883 31.744 29.700 0.268 0.000 1.207 117 E HN 0.814 nan 8.360 nan 0.000 0.426 118 L N 4.231 125.473 121.223 0.032 0.000 2.309 118 L HA 0.454 4.795 4.340 0.001 0.000 0.282 118 L C -1.515 175.272 176.870 -0.139 0.000 1.036 118 L CA -0.128 54.537 54.840 -0.291 0.000 0.806 118 L CB 1.154 43.009 42.059 -0.340 0.000 1.220 118 L HN 0.623 nan 8.230 nan 0.000 0.429 119 H N 5.534 124.395 119.070 -0.349 0.000 2.646 119 H HA 0.473 5.030 4.556 0.001 0.000 0.328 119 H C -1.091 174.085 175.328 -0.254 0.000 0.998 119 H CA -0.840 55.063 56.048 -0.241 0.000 1.225 119 H CB 1.465 31.051 29.762 -0.295 0.000 1.457 119 H HN 0.500 nan 8.280 nan 0.000 0.505 120 L N 4.647 125.872 121.223 0.003 0.000 2.265 120 L HA 0.297 4.638 4.340 0.001 0.000 0.289 120 L C -0.458 176.336 176.870 -0.127 0.000 1.033 120 L CA -0.768 54.054 54.840 -0.031 0.000 0.814 120 L CB 1.233 43.332 42.059 0.067 0.000 1.203 120 L HN 0.347 nan 8.230 nan 0.000 0.423 121 V N 2.696 122.486 119.914 -0.207 0.000 2.394 121 V HA 0.420 4.540 4.120 0.001 0.000 0.282 121 V C -0.584 175.324 176.094 -0.309 0.000 1.031 121 V CA -0.681 61.534 62.300 -0.142 0.000 0.881 121 V CB 1.008 32.874 31.823 0.072 0.000 0.982 121 V HN 0.657 nan 8.190 nan 0.000 0.451 122 H N 3.111 122.281 119.070 0.166 0.000 2.768 122 H HA 0.653 5.210 4.556 0.001 0.000 0.371 122 H C -0.862 174.721 175.328 0.425 0.000 1.151 122 H CA -0.793 55.386 56.048 0.217 0.000 1.165 122 H CB 1.482 31.315 29.762 0.119 0.000 1.722 122 H HN 0.782 nan 8.280 nan 0.000 0.543 123 W N 0.854 122.414 121.300 0.434 0.000 2.706 123 W HA 0.452 5.113 4.660 0.001 0.000 0.346 123 W C -0.599 175.995 176.519 0.125 0.000 1.071 123 W CA -0.908 56.648 57.345 0.353 0.000 1.206 123 W CB 0.936 30.602 29.460 0.343 0.000 1.413 123 W HN 0.455 nan 8.180 nan 0.000 0.542 124 N N 2.988 121.763 118.700 0.125 0.000 2.438 124 N HA -0.018 4.723 4.740 0.001 0.000 0.267 124 N C 0.633 176.040 175.510 -0.172 0.000 1.222 124 N CA 0.590 53.342 53.050 -0.497 0.000 0.930 124 N CB 0.858 39.109 38.487 -0.394 0.000 1.083 124 N HN 0.528 nan 8.380 nan 0.000 0.476 128 Y N 0.758 121.137 120.300 0.130 0.000 2.453 128 Y HA 0.460 5.011 4.550 0.001 0.000 0.326 128 Y C 1.906 177.912 175.900 0.176 0.000 1.186 128 Y CA -0.627 57.545 58.100 0.119 0.000 1.200 128 Y CB 1.647 40.154 38.460 0.079 0.000 1.247 128 Y HN 0.056 nan 8.280 nan 0.000 0.482 129 G N 0.388 109.331 108.800 0.237 0.000 2.440 129 G HA2 -0.121 3.840 3.960 0.001 0.000 0.218 129 G HA3 -0.121 3.840 3.960 0.001 0.000 0.218 129 G C -0.311 174.631 174.900 0.070 0.000 1.154 129 G CA 1.695 46.880 45.100 0.142 0.000 0.767 129 G HN 0.806 nan 8.290 nan 0.000 0.552 130 D N -3.591 116.709 120.400 -0.165 0.000 2.838 130 D HA 0.268 4.909 4.640 0.001 0.000 0.334 130 D C 0.571 176.276 176.300 -0.991 0.000 1.315 130 D CA -0.888 52.711 54.000 -0.670 0.000 0.917 130 D CB -0.113 40.496 40.800 -0.318 0.000 1.435 130 D HN -0.147 nan 8.370 nan 0.000 0.517 131 F N 0.733 119.916 119.950 -1.279 0.000 2.113 131 F HA 0.133 4.661 4.527 0.002 0.000 0.297 131 F C 2.291 177.831 175.800 -0.433 0.000 1.103 131 F CA 2.415 59.848 58.000 -0.946 0.000 1.248 131 F CB -0.556 38.012 39.000 -0.720 0.000 0.999 131 F HN 0.495 nan 8.300 nan 0.000 0.475 132 G N 0.436 109.089 108.800 -0.244 0.000 2.475 132 G HA2 -0.255 3.705 3.960 0.001 0.000 0.220 132 G HA3 -0.255 3.705 3.960 0.001 0.000 0.220 132 G C 1.698 176.427 174.900 -0.286 0.000 1.125 132 G CA 0.900 45.873 45.100 -0.212 0.000 0.755 132 G HN 0.234 nan 8.290 nan 0.000 0.565 133 K N 0.714 120.936 120.400 -0.298 0.000 2.186 133 K HA 0.255 4.575 4.320 0.001 0.000 0.202 133 K C 2.794 179.102 176.600 -0.486 0.000 1.052 133 K CA 0.888 56.993 56.287 -0.304 0.000 0.965 133 K CB -0.608 31.776 32.500 -0.194 0.000 0.746 133 K HN 0.250 nan 8.250 nan 0.000 0.457 134 A N 1.920 124.453 122.820 -0.478 0.000 1.902 134 A HA -0.127 4.194 4.320 0.001 0.000 0.217 134 A C 2.223 179.540 177.584 -0.446 0.000 1.181 134 A CA 1.915 53.676 52.037 -0.460 0.000 0.623 134 A CB -0.879 18.060 19.000 -0.103 0.000 0.818 134 A HN 0.150 nan 8.150 nan 0.000 0.443 135 V N -2.675 116.932 119.914 -0.511 0.000 3.383 135 V HA -0.091 4.029 4.120 0.001 0.000 0.272 135 V C 1.296 177.231 176.094 -0.265 0.000 1.181 135 V CA 1.551 63.617 62.300 -0.389 0.000 1.171 135 V CB -0.797 30.761 31.823 -0.443 0.000 0.800 135 V HN 0.505 nan 8.190 nan 0.000 0.515 136 Q N 0.203 119.827 119.800 -0.294 0.000 2.360 136 Q HA 0.294 4.634 4.340 0.001 0.000 0.202 136 Q C 0.194 176.080 176.000 -0.190 0.000 0.915 136 Q CA 0.373 56.046 55.803 -0.217 0.000 0.943 136 Q CB 0.435 29.042 28.738 -0.220 0.000 1.064 136 Q HN 0.734 nan 8.270 nan 0.000 0.511 137 Q N 0.350 120.024 119.800 -0.209 0.000 2.394 137 Q HA 0.288 4.628 4.340 0.001 0.000 0.273 137 Q C -1.944 174.036 176.000 -0.032 0.000 1.089 137 Q CA -1.907 53.828 55.803 -0.113 0.000 0.812 137 Q CB 1.920 30.579 28.738 -0.132 0.000 1.353 137 Q HN -0.119 nan 8.270 nan 0.000 0.438 138 P HA -0.107 nan 4.420 nan 0.000 0.230 138 P C 0.185 177.524 177.300 0.065 0.000 1.158 138 P CA 1.101 64.220 63.100 0.032 0.000 0.769 138 P CB 0.377 32.099 31.700 0.036 0.000 0.807 139 D N -1.201 119.268 120.400 0.115 0.000 2.501 139 D HA 0.108 4.748 4.640 0.001 0.000 0.226 139 D C 1.577 178.055 176.300 0.297 0.000 1.198 139 D CA -0.390 53.722 54.000 0.188 0.000 0.830 139 D CB -0.815 40.095 40.800 0.182 0.000 1.014 139 D HN 0.008 nan 8.370 nan 0.000 0.496 140 G N 0.335 109.264 108.800 0.216 0.000 2.408 140 G HA2 0.137 4.098 3.960 0.001 0.000 0.215 140 G HA3 0.137 4.098 3.960 0.001 0.000 0.215 140 G C 0.704 175.809 174.900 0.341 0.000 1.156 140 G CA 0.289 45.536 45.100 0.244 0.000 0.793 140 G HN 0.279 nan 8.290 nan 0.000 0.535 141 L N -0.416 120.955 121.223 0.247 0.000 2.333 141 L HA 0.755 5.096 4.340 0.001 0.000 0.263 141 L C -0.719 176.152 176.870 0.002 0.000 1.014 141 L CA -1.180 53.805 54.840 0.242 0.000 0.820 141 L CB 2.481 44.604 42.059 0.107 0.000 1.352 141 L HN 0.041 nan 8.230 nan 0.000 0.421 142 A N 1.759 124.515 122.820 -0.106 0.000 2.411 142 A HA 0.720 5.041 4.320 0.001 0.000 0.285 142 A C -1.143 176.315 177.584 -0.209 0.000 1.129 142 A CA -0.412 51.375 52.037 -0.417 0.000 0.736 142 A CB 1.417 19.862 19.000 -0.925 0.000 1.186 142 A HN 0.328 nan 8.150 nan 0.000 0.445 143 V N 3.160 122.822 119.914 -0.420 0.000 2.417 143 V HA 0.429 4.550 4.120 0.001 0.000 0.291 143 V C -0.519 175.421 176.094 -0.257 0.000 1.024 143 V CA -0.567 61.498 62.300 -0.392 0.000 0.861 143 V CB 1.493 32.754 31.823 -0.936 0.000 0.985 143 V HN 0.803 nan 8.190 nan 0.000 0.436 144 L N 5.046 126.251 121.223 -0.030 0.000 2.255 144 L HA 0.775 5.115 4.340 0.001 0.000 0.289 144 L C 0.584 177.510 176.870 0.094 0.000 1.046 144 L CA 0.346 55.197 54.840 0.019 0.000 0.816 144 L CB 0.722 42.816 42.059 0.058 0.000 1.197 144 L HN 0.721 nan 8.230 nan 0.000 0.427 145 G N 6.378 115.264 108.800 0.144 0.000 2.332 145 G HA2 0.618 4.579 3.960 0.001 0.000 0.310 145 G HA3 0.618 4.579 3.960 0.001 0.000 0.310 145 G C -0.822 174.036 174.900 -0.070 0.000 1.123 145 G CA -0.412 44.793 45.100 0.176 0.000 0.873 145 G HN 0.593 nan 8.290 nan 0.000 0.460 146 I N 1.597 122.104 120.570 -0.104 0.000 2.499 146 I HA 0.304 4.475 4.170 0.001 0.000 0.288 146 I C -0.832 175.181 176.117 -0.174 0.000 1.048 146 I CA -0.677 60.524 61.300 -0.165 0.000 1.062 146 I CB 2.148 40.123 38.000 -0.041 0.000 1.238 146 I HN 0.248 nan 8.210 nan 0.000 0.426 147 F N 5.890 125.804 119.950 -0.060 0.000 2.389 147 F HA 0.422 4.949 4.527 0.001 0.000 0.337 147 F C -0.078 175.656 175.800 -0.110 0.000 1.112 147 F CA -0.380 57.493 58.000 -0.212 0.000 1.192 147 F CB 0.645 39.145 39.000 -0.834 0.000 1.185 147 F HN 0.133 nan 8.300 nan 0.000 0.552 148 L N 3.144 124.504 121.223 0.229 0.000 2.362 148 L HA 0.475 4.816 4.340 0.001 0.000 0.275 148 L C -0.397 176.621 176.870 0.246 0.000 0.998 148 L CA -0.740 54.224 54.840 0.207 0.000 0.820 148 L CB 1.839 44.029 42.059 0.218 0.000 1.270 148 L HN 0.610 nan 8.230 nan 0.000 0.415 149 K N 1.928 122.450 120.400 0.203 0.000 2.385 149 K HA 0.795 5.116 4.320 0.001 0.000 0.248 149 K C -1.314 175.343 176.600 0.096 0.000 0.955 149 K CA -0.869 55.538 56.287 0.199 0.000 0.816 149 K CB 2.128 34.778 32.500 0.249 0.000 1.250 149 K HN 0.184 nan 8.250 nan 0.000 0.434 150 V N 1.953 121.902 119.914 0.059 0.000 2.488 150 V HA 0.489 4.609 4.120 0.001 0.000 0.277 150 V C 0.656 176.761 176.094 0.019 0.000 1.046 150 V CA 0.847 63.159 62.300 0.020 0.000 0.986 150 V CB 0.299 32.124 31.823 0.002 0.000 0.989 150 V HN 1.091 nan 8.190 nan 0.000 0.475 151 G N 3.462 112.267 108.800 0.009 0.000 2.725 151 G HA2 0.229 4.189 3.960 0.001 0.000 0.098 151 G HA3 0.229 4.189 3.960 0.001 0.000 0.098 151 G C -0.337 174.565 174.900 0.003 0.000 1.188 151 G CA -0.210 44.896 45.100 0.010 0.000 1.237 151 G HN 0.541 nan 8.290 nan 0.000 0.596 152 S N 0.661 116.366 115.700 0.009 0.000 2.579 152 S HA 0.552 5.023 4.470 0.001 0.000 0.275 152 S C 0.783 175.385 174.600 0.004 0.000 1.345 152 S CA 0.255 58.459 58.200 0.006 0.000 1.031 152 S CB 1.090 64.296 63.200 0.010 0.000 0.892 152 S HN 1.212 nan 8.310 nan 0.000 0.529 153 A N 1.915 124.735 122.820 -0.000 0.000 2.386 153 A HA 0.436 4.757 4.320 0.001 0.000 0.248 153 A C 0.152 177.745 177.584 0.014 0.000 1.082 153 A CA -0.196 51.840 52.037 -0.002 0.000 0.789 153 A CB 0.103 19.100 19.000 -0.005 0.000 1.025 153 A HN 0.566 nan 8.150 nan 0.000 0.490 154 K N 2.184 122.597 120.400 0.022 0.000 2.292 154 K HA 0.458 4.779 4.320 0.001 0.000 0.270 154 K C -2.289 174.346 176.600 0.059 0.000 1.062 154 K CA -2.200 54.115 56.287 0.046 0.000 0.916 154 K CB 1.081 33.620 32.500 0.066 0.000 1.166 154 K HN 0.277 nan 8.250 nan 0.000 0.458 155 P HA -0.122 nan 4.420 nan 0.000 0.216 155 P C 0.894 178.245 177.300 0.085 0.000 1.153 155 P CA 1.218 64.352 63.100 0.055 0.000 0.858 155 P CB 0.249 31.971 31.700 0.037 0.000 0.789 156 G N -0.775 108.080 108.800 0.091 0.000 2.535 156 G HA2 -0.195 3.766 3.960 0.001 0.000 0.218 156 G HA3 -0.195 3.766 3.960 0.001 0.000 0.218 156 G C 1.296 176.361 174.900 0.275 0.000 1.122 156 G CA 0.243 45.415 45.100 0.120 0.000 0.769 156 G HN 0.243 nan 8.290 nan 0.000 0.549 157 L N -0.478 120.896 121.223 0.252 0.000 2.477 157 L HA 0.316 4.657 4.340 0.001 0.000 0.220 157 L C 2.487 179.510 176.870 0.254 0.000 1.106 157 L CA 0.923 55.949 54.840 0.311 0.000 0.851 157 L CB 0.036 42.217 42.059 0.204 0.000 0.994 157 L HN 0.149 nan 8.230 nan 0.000 0.462 158 Q N 0.557 120.468 119.800 0.184 0.000 2.152 158 Q HA -0.291 4.050 4.340 0.001 0.000 0.206 158 Q C 2.238 178.340 176.000 0.170 0.000 0.985 158 Q CA 2.158 58.040 55.803 0.132 0.000 0.863 158 Q CB -0.237 28.555 28.738 0.092 0.000 0.904 158 Q HN 0.530 nan 8.270 nan 0.000 0.422 159 K N -1.070 119.488 120.400 0.264 0.000 2.103 159 K HA -0.132 4.189 4.320 0.001 0.000 0.207 159 K C 1.772 178.578 176.600 0.344 0.000 1.048 159 K CA 1.452 57.920 56.287 0.302 0.000 0.930 159 K CB -0.034 32.712 32.500 0.409 0.000 0.716 159 K HN 0.141 nan 8.250 nan 0.000 0.444 160 V N 0.415 120.523 119.914 0.324 0.000 2.307 160 V HA -0.208 3.913 4.120 0.001 0.000 0.245 160 V C 2.264 178.327 176.094 -0.052 0.000 1.045 160 V CA 1.469 63.828 62.300 0.098 0.000 1.024 160 V CB -0.112 31.766 31.823 0.092 0.000 0.651 160 V HN 0.161 nan 8.190 nan 0.000 0.449 161 V N 0.292 120.222 119.914 0.026 0.000 2.407 161 V HA -0.242 3.878 4.120 0.001 0.000 0.248 161 V C 2.064 178.130 176.094 -0.047 0.000 1.055 161 V CA 2.051 64.337 62.300 -0.024 0.000 1.049 161 V CB -0.675 31.150 31.823 0.004 0.000 0.662 161 V HN 0.576 nan 8.190 nan 0.000 0.455 162 D N -0.824 119.580 120.400 0.006 0.000 2.371 162 D HA -0.059 4.581 4.640 0.001 0.000 0.221 162 D C 1.684 177.977 176.300 -0.011 0.000 0.986 162 D CA 0.776 54.780 54.000 0.006 0.000 0.899 162 D CB 0.496 41.320 40.800 0.041 0.000 0.902 162 D HN 0.398 nan 8.370 nan 0.000 0.530 163 V N 0.067 119.955 119.914 -0.043 0.000 3.661 163 V HA 0.079 4.199 4.120 0.001 0.000 0.271 163 V C 1.865 177.851 176.094 -0.180 0.000 1.315 163 V CA 0.139 62.396 62.300 -0.072 0.000 1.072 163 V CB 0.074 31.891 31.823 -0.010 0.000 0.830 163 V HN 0.081 nan 8.190 nan 0.000 0.443 164 L N 0.344 121.418 121.223 -0.249 0.000 2.349 164 L HA -0.174 4.166 4.340 0.001 0.000 0.220 164 L C 1.907 178.664 176.870 -0.189 0.000 1.130 164 L CA 1.681 56.336 54.840 -0.307 0.000 0.791 164 L CB -0.643 41.209 42.059 -0.345 0.000 0.918 164 L HN 0.403 nan 8.230 nan 0.000 0.444 165 D N -0.567 119.757 120.400 -0.127 0.000 2.178 165 D HA -0.156 4.484 4.640 0.001 0.000 0.201 165 D C 2.196 178.448 176.300 -0.079 0.000 0.980 165 D CA 1.459 55.409 54.000 -0.085 0.000 0.842 165 D CB -0.069 40.696 40.800 -0.058 0.000 0.948 165 D HN 0.337 nan 8.370 nan 0.000 0.472 166 S N -0.040 115.604 115.700 -0.092 0.000 2.593 166 S HA 0.059 4.529 4.470 0.001 0.000 0.217 166 S C 0.927 175.472 174.600 -0.091 0.000 0.966 166 S CA -0.316 57.837 58.200 -0.078 0.000 0.914 166 S CB -0.458 62.703 63.200 -0.065 0.000 0.776 166 S HN 0.323 nan 8.310 nan 0.000 0.523 167 I N -2.221 118.277 120.570 -0.120 0.000 2.913 167 I HA 0.521 4.692 4.170 0.001 0.000 0.334 167 I C 0.740 176.799 176.117 -0.096 0.000 1.449 167 I CA -0.903 60.327 61.300 -0.116 0.000 0.867 167 I CB 0.306 38.209 38.000 -0.163 0.000 1.918 167 I HN -0.067 nan 8.210 nan 0.000 0.556 168 K N 1.436 121.792 120.400 -0.072 0.000 2.063 168 K HA -0.052 4.268 4.320 0.001 0.000 0.208 168 K C 0.664 177.249 176.600 -0.025 0.000 1.048 168 K CA 1.922 58.180 56.287 -0.048 0.000 0.928 168 K CB 0.093 32.573 32.500 -0.035 0.000 0.713 168 K HN 0.710 nan 8.250 nan 0.000 0.442 169 T N -1.431 113.111 114.554 -0.020 0.000 2.940 169 T HA 0.228 4.579 4.350 0.001 0.000 0.288 169 T C -0.600 174.097 174.700 -0.004 0.000 1.033 169 T CA -1.089 61.010 62.100 -0.002 0.000 1.033 169 T CB 1.797 70.667 68.868 0.003 0.000 1.079 169 T HN 0.073 nan 8.240 nan 0.000 0.496 170 K N 0.356 120.764 120.400 0.013 0.000 2.473 170 K HA 0.251 4.572 4.320 0.001 0.000 0.277 170 K C 1.382 177.974 176.600 -0.013 0.000 1.052 170 K CA 1.392 57.681 56.287 0.004 0.000 1.114 170 K CB -0.769 31.745 32.500 0.022 0.000 0.869 170 K HN 1.102 nan 8.250 nan 0.000 0.481 171 G N 3.376 112.159 108.800 -0.028 0.000 2.254 171 G HA2 -0.246 3.715 3.960 0.001 0.000 0.225 171 G HA3 -0.246 3.715 3.960 0.001 0.000 0.225 171 G C -0.215 174.662 174.900 -0.038 0.000 1.003 171 G CA -0.074 45.007 45.100 -0.032 0.000 0.622 171 G HN 0.599 nan 8.290 nan 0.000 0.507 172 K N 1.405 121.780 120.400 -0.041 0.000 2.295 172 K HA 0.540 4.861 4.320 0.001 0.000 0.270 172 K C 0.483 177.044 176.600 -0.066 0.000 1.011 172 K CA 0.711 56.968 56.287 -0.049 0.000 0.953 172 K CB 1.056 33.525 32.500 -0.051 0.000 0.956 172 K HN 0.611 nan 8.250 nan 0.000 0.477 173 S N -0.073 115.587 115.700 -0.067 0.000 2.671 173 S HA 0.864 5.335 4.470 0.001 0.000 0.277 173 S C -1.467 173.089 174.600 -0.072 0.000 1.165 173 S CA -0.958 57.193 58.200 -0.082 0.000 0.822 173 S CB 2.101 65.259 63.200 -0.071 0.000 1.150 173 S HN 0.707 nan 8.310 nan 0.000 0.479 174 A N 0.465 123.241 122.820 -0.075 0.000 2.608 174 A HA 0.640 4.961 4.320 0.001 0.000 0.292 174 A C -1.714 175.866 177.584 -0.007 0.000 1.066 174 A CA -0.870 51.142 52.037 -0.040 0.000 0.676 174 A CB 0.700 19.674 19.000 -0.043 0.000 1.277 174 A HN 0.798 nan 8.150 nan 0.000 0.413 175 D N 0.082 120.494 120.400 0.020 0.000 2.423 175 D HA 0.381 5.022 4.640 0.001 0.000 0.238 175 D C -1.206 175.180 176.300 0.142 0.000 1.142 175 D CA 1.255 55.282 54.000 0.044 0.000 0.884 175 D CB 0.914 41.726 40.800 0.019 0.000 1.199 175 D HN 0.362 nan 8.370 nan 0.000 0.438 176 F N 1.434 121.326 119.950 -0.097 0.000 3.167 176 F HA 0.076 4.603 4.527 0.001 0.000 0.389 176 F C -0.371 175.378 175.800 -0.085 0.000 1.233 176 F CA -0.524 57.414 58.000 -0.103 0.000 1.238 176 F CB 0.686 39.583 39.000 -0.172 0.000 1.971 176 F HN 0.128 nan 8.300 nan 0.000 0.651 177 T N -0.173 114.258 114.554 -0.204 0.000 2.943 177 T HA 0.371 4.722 4.350 0.001 0.000 0.284 177 T C 0.301 174.885 174.700 -0.193 0.000 1.015 177 T CA -0.538 61.469 62.100 -0.156 0.000 1.042 177 T CB 1.533 70.355 68.868 -0.077 0.000 1.055 177 T HN 0.469 nan 8.240 nan 0.000 0.500 178 N N -0.564 118.083 118.700 -0.087 0.000 2.747 178 N HA -0.176 4.565 4.740 0.001 0.000 0.249 178 N C -0.920 174.568 175.510 -0.037 0.000 1.107 178 N CA 0.400 53.420 53.050 -0.050 0.000 0.707 178 N CB -1.595 36.855 38.487 -0.062 0.000 1.054 178 N HN 0.742 nan 8.380 nan 0.000 0.555 179 F N 1.841 121.705 119.950 -0.143 0.000 2.411 179 F HA 0.295 4.823 4.527 0.001 0.000 0.350 179 F C 0.391 176.282 175.800 0.151 0.000 1.114 179 F CA -0.854 57.122 58.000 -0.040 0.000 1.135 179 F CB 0.740 39.738 39.000 -0.003 0.000 1.120 179 F HN -0.118 nan 8.300 nan 0.000 0.495 180 D N 8.757 128.806 120.400 -0.585 0.000 2.396 180 D HA 0.228 4.869 4.640 0.001 0.000 0.225 180 D C -1.693 174.323 176.300 -0.473 0.000 1.121 180 D CA -2.205 51.594 54.000 -0.335 0.000 0.853 180 D CB 1.688 42.355 40.800 -0.222 0.000 1.043 180 D HN 0.333 nan 8.370 nan 0.000 0.500 181 P HA -0.047 nan 4.420 nan 0.000 0.230 181 P C 1.075 178.398 177.300 0.038 0.000 1.158 181 P CA 0.260 63.377 63.100 0.027 0.000 0.769 181 P CB 0.477 32.128 31.700 -0.082 0.000 0.807 182 R N -0.098 120.440 120.500 0.063 0.000 2.193 182 R HA -0.022 4.319 4.340 0.001 0.000 0.229 182 R C 2.303 178.628 176.300 0.042 0.000 1.110 182 R CA 1.275 57.443 56.100 0.113 0.000 0.988 182 R CB -0.857 29.489 30.300 0.078 0.000 0.871 182 R HN 0.237 nan 8.270 nan 0.000 0.458 183 G N -0.146 108.641 108.800 -0.021 0.000 3.026 183 G HA2 -0.021 3.940 3.960 0.001 0.000 0.208 183 G HA3 -0.021 3.940 3.960 0.001 0.000 0.208 183 G C 1.014 175.947 174.900 0.055 0.000 1.169 183 G CA -0.030 45.067 45.100 -0.005 0.000 0.788 183 G HN 0.168 nan 8.290 nan 0.000 0.533 184 L N -0.091 121.176 121.223 0.073 0.000 2.766 184 L HA 0.410 4.750 4.340 0.001 0.000 0.242 184 L C 0.241 177.152 176.870 0.068 0.000 1.136 184 L CA -0.117 54.780 54.840 0.095 0.000 0.933 184 L CB 0.316 42.426 42.059 0.086 0.000 1.241 184 L HN 0.045 nan 8.230 nan 0.000 0.522 185 L N 1.651 122.912 121.223 0.063 0.000 2.334 185 L HA 0.422 4.762 4.340 0.001 0.000 0.277 185 L C -1.876 175.012 176.870 0.030 0.000 1.075 185 L CA -1.728 53.140 54.840 0.047 0.000 0.804 185 L CB 0.684 42.773 42.059 0.050 0.000 1.174 185 L HN -0.132 nan 8.230 nan 0.000 0.438 186 P HA 0.192 nan 4.420 nan 0.000 0.279 186 P C -0.054 177.243 177.300 -0.005 0.000 1.276 186 P CA -0.516 62.591 63.100 0.011 0.000 0.801 186 P CB 1.168 32.873 31.700 0.009 0.000 1.127 187 E N -0.408 119.786 120.200 -0.010 0.000 2.031 187 E HA -0.086 4.265 4.350 0.001 0.000 0.193 187 E C 0.964 177.545 176.600 -0.032 0.000 0.994 187 E CA 1.135 57.523 56.400 -0.019 0.000 0.800 187 E CB -0.280 29.409 29.700 -0.019 0.000 0.752 187 E HN 0.360 nan 8.360 nan 0.000 0.447 188 S N -0.402 115.270 115.700 -0.047 0.000 2.610 188 S HA 0.228 4.699 4.470 0.001 0.000 0.273 188 S C 0.457 175.019 174.600 -0.063 0.000 1.274 188 S CA -0.541 57.618 58.200 -0.069 0.000 1.023 188 S CB 0.681 63.813 63.200 -0.112 0.000 0.962 188 S HN 0.167 nan 8.310 nan 0.000 0.523 189 L N 2.295 123.488 121.223 -0.051 0.000 2.769 189 L HA 0.299 4.640 4.340 0.001 0.000 0.240 189 L C -0.201 176.695 176.870 0.043 0.000 1.163 189 L CA -0.273 54.563 54.840 -0.006 0.000 0.962 189 L CB 0.046 42.111 42.059 0.011 0.000 1.258 189 L HN 0.542 nan 8.230 nan 0.000 0.513 190 D N 1.246 121.581 120.400 -0.109 0.000 2.472 190 D HA 0.170 4.811 4.640 0.001 0.000 0.237 190 D C -0.413 175.779 176.300 -0.180 0.000 1.141 190 D CA 0.851 54.706 54.000 -0.241 0.000 0.875 190 D CB 0.608 41.006 40.800 -0.671 0.000 1.192 190 D HN 0.123 nan 8.370 nan 0.000 0.450 191 Y N -1.535 118.686 120.300 -0.131 0.000 2.705 191 Y HA 0.638 5.188 4.550 0.001 0.000 0.332 191 Y C -1.586 174.287 175.900 -0.045 0.000 1.221 191 Y CA -1.447 56.579 58.100 -0.123 0.000 1.059 191 Y CB 1.093 39.545 38.460 -0.013 0.000 1.298 191 Y HN 0.238 nan 8.280 nan 0.000 0.459 192 W N 0.689 122.264 121.300 0.459 0.000 2.761 192 W HA 0.640 5.300 4.660 0.001 0.000 0.340 192 W C -0.865 175.916 176.519 0.436 0.000 1.072 192 W CA -0.760 56.788 57.345 0.340 0.000 1.215 192 W CB 2.339 31.955 29.460 0.260 0.000 1.420 192 W HN 0.736 nan 8.180 nan 0.000 0.519 193 T N 2.402 117.316 114.554 0.600 0.000 2.923 193 T HA 0.677 5.027 4.350 0.001 0.000 0.311 193 T C -1.767 173.205 174.700 0.453 0.000 1.183 193 T CA -0.206 62.171 62.100 0.463 0.000 1.020 193 T CB 1.444 70.521 68.868 0.349 0.000 1.165 193 T HN 0.336 nan 8.240 nan 0.000 0.482 194 Y N 1.596 122.032 120.300 0.226 0.000 2.641 194 Y HA 0.752 5.302 4.550 0.001 0.000 0.333 194 Y C -3.282 172.747 175.900 0.215 0.000 1.174 194 Y CA -2.461 55.749 58.100 0.183 0.000 1.057 194 Y CB 0.514 39.065 38.460 0.151 0.000 1.322 194 Y HN 0.422 nan 8.280 nan 0.000 0.457 195 P HA 0.515 nan 4.420 nan 0.000 0.287 195 P C -0.445 176.902 177.300 0.079 0.000 1.281 195 P CA 0.402 63.519 63.100 0.028 0.000 0.781 195 P CB 1.859 33.615 31.700 0.093 0.000 0.903 196 G N 1.718 110.574 108.800 0.093 0.000 2.947 196 G HA2 0.648 4.609 3.960 0.001 0.000 0.293 196 G HA3 0.648 4.609 3.960 0.001 0.000 0.293 196 G C -0.884 174.185 174.900 0.283 0.000 1.243 196 G CA -0.422 44.846 45.100 0.281 0.000 0.802 196 G HN 0.625 nan 8.290 nan 0.000 0.560 197 S N -1.579 114.360 115.700 0.398 0.000 2.811 197 S HA 0.750 5.221 4.470 0.001 0.000 0.311 197 S C -0.513 174.305 174.600 0.363 0.000 1.152 197 S CA -0.780 57.585 58.200 0.274 0.000 0.864 197 S CB 0.992 64.296 63.200 0.172 0.000 1.226 197 S HN 0.586 nan 8.310 nan 0.000 0.541 198 L N 1.523 122.860 121.223 0.191 0.000 2.397 198 L HA 0.334 4.675 4.340 0.001 0.000 0.271 198 L C 1.627 178.614 176.870 0.195 0.000 1.148 198 L CA -0.177 54.776 54.840 0.189 0.000 0.825 198 L CB 0.971 43.060 42.059 0.049 0.000 1.117 198 L HN 1.078 nan 8.230 nan 0.000 0.456 199 T N -3.198 111.524 114.554 0.281 0.000 3.129 199 T HA 0.056 4.407 4.350 0.001 0.000 0.251 199 T C 0.545 175.333 174.700 0.146 0.000 1.117 199 T CA 0.112 62.358 62.100 0.243 0.000 1.034 199 T CB -0.398 68.645 68.868 0.292 0.000 0.968 199 T HN 0.720 nan 8.240 nan 0.000 0.526 200 T N -0.956 113.541 114.554 -0.095 0.000 2.893 200 T HA 0.631 4.982 4.350 0.001 0.000 0.291 200 T C -3.371 170.786 174.700 -0.904 0.000 1.028 200 T CA -2.416 59.318 62.100 -0.610 0.000 0.995 200 T CB 1.769 70.371 68.868 -0.442 0.000 1.051 200 T HN -0.228 nan 8.240 nan 0.000 0.470 201 P HA 0.107 nan 4.420 nan 0.000 0.266 201 P C -1.557 175.124 177.300 -1.032 0.000 1.186 201 P CA -0.947 61.184 63.100 -1.614 0.000 0.767 201 P CB 0.077 30.379 31.700 -2.330 0.000 0.820 202 P HA 0.048 nan 4.420 nan 0.000 0.252 202 P C 0.162 177.117 177.300 -0.574 0.000 1.265 202 P CA 0.318 62.823 63.100 -0.991 0.000 0.775 202 P CB -0.161 31.268 31.700 -0.452 0.000 1.128 203 L N -2.901 118.049 121.223 -0.454 0.000 4.001 203 L HA -0.207 4.133 4.340 0.001 0.000 0.413 203 L C 0.380 177.200 176.870 -0.082 0.000 1.185 203 L CA 0.051 54.768 54.840 -0.205 0.000 0.963 203 L CB -2.385 39.585 42.059 -0.148 0.000 1.976 203 L HN 0.092 nan 8.230 nan 0.000 0.939 204 L N 1.084 122.253 121.223 -0.091 0.000 2.540 204 L HA -0.019 4.322 4.340 0.001 0.000 0.276 204 L C 1.265 178.135 176.870 -0.000 0.000 1.212 204 L CA 0.532 55.346 54.840 -0.045 0.000 0.893 204 L CB 0.125 42.142 42.059 -0.071 0.000 1.138 204 L HN 0.182 nan 8.230 nan 0.000 0.491 205 E N 2.995 123.205 120.200 0.017 0.000 2.110 205 E HA 0.074 4.424 4.350 0.001 0.000 0.300 205 E C 0.141 176.755 176.600 0.023 0.000 1.278 205 E CA -0.245 56.182 56.400 0.045 0.000 1.365 205 E CB 0.022 29.757 29.700 0.058 0.000 1.283 205 E HN 0.701 nan 8.360 nan 0.000 0.490 206 C N -0.924 118.378 119.300 0.003 0.000 2.849 206 C HA 0.474 4.934 4.460 0.001 0.000 0.271 206 C C 0.240 175.211 174.990 -0.031 0.000 1.519 206 C CA -0.721 58.286 59.018 -0.018 0.000 1.783 206 C CB -1.201 26.503 27.740 -0.061 0.000 2.869 206 C HN 0.139 nan 8.230 nan 0.000 0.527 207 V N 0.962 120.850 119.914 -0.044 0.000 2.604 207 V HA 0.533 4.654 4.120 0.001 0.000 0.305 207 V C -0.001 175.971 176.094 -0.203 0.000 1.043 207 V CA 0.093 62.287 62.300 -0.176 0.000 0.888 207 V CB 1.937 33.551 31.823 -0.348 0.000 0.995 207 V HN 0.416 nan 8.190 nan 0.000 0.429 208 T N 3.936 118.320 114.554 -0.283 0.000 2.781 208 T HA 0.340 4.691 4.350 0.001 0.000 0.305 208 T C -0.613 173.872 174.700 -0.357 0.000 1.001 208 T CA -0.051 61.901 62.100 -0.247 0.000 0.950 208 T CB 0.093 68.819 68.868 -0.237 0.000 0.955 208 T HN 0.555 nan 8.240 nan 0.000 0.471 209 W N 3.465 124.556 121.300 -0.348 0.000 2.315 209 W HA 0.591 5.252 4.660 0.001 0.000 0.316 209 W C 0.088 176.495 176.519 -0.186 0.000 1.211 209 W CA -0.734 56.423 57.345 -0.314 0.000 1.201 209 W CB 0.591 29.744 29.460 -0.511 0.000 1.184 209 W HN 0.443 nan 8.180 nan 0.000 0.544 210 I N 4.292 124.926 120.570 0.107 0.000 2.517 210 I HA 0.156 4.327 4.170 0.001 0.000 0.280 210 I C -0.943 175.244 176.117 0.117 0.000 1.061 210 I CA -0.753 60.565 61.300 0.029 0.000 1.091 210 I CB 0.920 38.760 38.000 -0.266 0.000 1.205 210 I HN -0.080 nan 8.210 nan 0.000 0.459 211 V N 6.697 126.752 119.914 0.235 0.000 2.350 211 V HA 0.376 4.497 4.120 0.001 0.000 0.276 211 V C 0.410 176.653 176.094 0.249 0.000 1.028 211 V CA -0.569 61.833 62.300 0.170 0.000 0.860 211 V CB 1.543 33.432 31.823 0.110 0.000 0.990 211 V HN 0.478 nan 8.190 nan 0.000 0.453 212 L N 4.320 125.598 121.223 0.093 0.000 2.426 212 L HA 0.285 4.625 4.340 0.001 0.000 0.271 212 L C 1.651 178.569 176.870 0.080 0.000 1.169 212 L CA -0.046 54.828 54.840 0.056 0.000 0.836 212 L CB 0.571 42.632 42.059 0.003 0.000 1.112 212 L HN 0.701 nan 8.230 nan 0.000 0.465 213 K N 2.046 122.358 120.400 -0.145 0.000 2.062 213 K HA -0.076 4.245 4.320 0.001 0.000 0.205 213 K C 0.677 177.287 176.600 0.017 0.000 1.051 213 K CA 0.916 57.086 56.287 -0.196 0.000 0.941 213 K CB 0.234 32.306 32.500 -0.713 0.000 0.719 213 K HN 0.597 nan 8.250 nan 0.000 0.440 214 E N 2.521 122.691 120.200 -0.050 0.000 2.180 214 E HA 0.126 4.477 4.350 0.001 0.000 0.283 214 E C -2.352 174.276 176.600 0.047 0.000 1.061 214 E CA -2.329 54.070 56.400 -0.003 0.000 0.861 214 E CB 0.988 30.660 29.700 -0.046 0.000 1.056 214 E HN 0.175 nan 8.360 nan 0.000 0.407 215 P HA 0.189 nan 4.420 nan 0.000 0.278 215 P C -0.488 176.852 177.300 0.066 0.000 1.258 215 P CA -0.471 62.667 63.100 0.063 0.000 0.811 215 P CB 0.867 32.573 31.700 0.011 0.000 1.063 216 I N -2.264 118.352 120.570 0.077 0.000 2.577 216 I HA 0.613 4.783 4.170 0.001 0.000 0.305 216 I C 0.130 176.297 176.117 0.084 0.000 0.986 216 I CA -0.799 60.546 61.300 0.075 0.000 1.189 216 I CB 1.554 39.603 38.000 0.082 0.000 1.355 216 I HN 0.174 nan 8.210 nan 0.000 0.476 217 S N 3.951 119.691 115.700 0.067 0.000 2.489 217 S HA 0.851 5.322 4.470 0.001 0.000 0.291 217 S C -0.430 174.193 174.600 0.040 0.000 1.151 217 S CA -0.342 57.892 58.200 0.058 0.000 1.082 217 S CB 0.872 64.099 63.200 0.046 0.000 1.019 217 S HN 1.174 nan 8.310 nan 0.000 0.492 218 V N 2.145 122.071 119.914 0.020 0.000 3.040 218 V HA 0.877 4.997 4.120 0.001 0.000 0.312 218 V C 0.029 176.099 176.094 -0.040 0.000 1.115 218 V CA -0.773 61.515 62.300 -0.020 0.000 0.998 218 V CB 1.293 33.076 31.823 -0.066 0.000 1.042 218 V HN 1.001 nan 8.190 nan 0.000 0.433 219 S N 1.148 116.813 115.700 -0.059 0.000 2.617 219 S HA 0.294 4.765 4.470 0.001 0.000 0.269 219 S C 1.387 175.934 174.600 -0.087 0.000 1.292 219 S CA 0.458 58.623 58.200 -0.057 0.000 1.010 219 S CB 1.298 64.468 63.200 -0.049 0.000 0.944 219 S HN 1.573 nan 8.310 nan 0.000 0.536 220 S N 1.095 116.757 115.700 -0.064 0.000 2.368 220 S HA -0.147 4.324 4.470 0.001 0.000 0.225 220 S C 1.526 176.071 174.600 -0.092 0.000 1.030 220 S CA 1.746 59.905 58.200 -0.069 0.000 0.999 220 S CB -0.854 62.322 63.200 -0.040 0.000 0.844 220 S HN 0.814 nan 8.310 nan 0.000 0.459 221 E N 1.160 121.313 120.200 -0.079 0.000 2.153 221 E HA -0.099 4.252 4.350 0.001 0.000 0.194 221 E C 2.335 178.859 176.600 -0.127 0.000 0.988 221 E CA 1.200 57.551 56.400 -0.081 0.000 0.811 221 E CB -0.243 29.423 29.700 -0.056 0.000 0.746 221 E HN 0.654 nan 8.360 nan 0.000 0.466 222 Q N -0.176 119.525 119.800 -0.164 0.000 2.079 222 Q HA -0.083 4.258 4.340 0.001 0.000 0.200 222 Q C 2.168 177.884 176.000 -0.473 0.000 0.974 222 Q CA 1.425 57.078 55.803 -0.251 0.000 0.840 222 Q CB 0.065 28.665 28.738 -0.230 0.000 0.898 222 Q HN 0.210 nan 8.270 nan 0.000 0.430 223 V N 1.023 120.648 119.914 -0.481 0.000 2.548 223 V HA -0.204 3.916 4.120 0.001 0.000 0.249 223 V C 2.134 177.993 176.094 -0.391 0.000 1.055 223 V CA 1.172 63.081 62.300 -0.652 0.000 1.065 223 V CB -0.486 31.115 31.823 -0.370 0.000 0.681 223 V HN 0.321 nan 8.190 nan 0.000 0.462 224 L N -0.318 120.777 121.223 -0.214 0.000 2.191 224 L HA -0.146 4.195 4.340 0.001 0.000 0.212 224 L C 2.677 179.497 176.870 -0.084 0.000 1.103 224 L CA 1.268 56.048 54.840 -0.100 0.000 0.769 224 L CB -0.483 41.537 42.059 -0.065 0.000 0.908 224 L HN 0.268 nan 8.230 nan 0.000 0.438 225 K N -0.550 119.778 120.400 -0.122 0.000 2.097 225 K HA -0.113 4.207 4.320 0.001 0.000 0.205 225 K C 2.066 178.664 176.600 -0.002 0.000 1.050 225 K CA 1.184 57.435 56.287 -0.059 0.000 0.938 225 K CB -0.382 32.082 32.500 -0.061 0.000 0.718 225 K HN 0.157 nan 8.250 nan 0.000 0.442 226 F N 1.801 121.514 119.950 -0.394 0.000 2.126 226 F HA -0.132 4.395 4.527 0.001 0.000 0.299 226 F C 2.113 177.690 175.800 -0.372 0.000 1.096 226 F CA 1.140 58.720 58.000 -0.700 0.000 1.255 226 F CB -0.726 37.434 39.000 -1.400 0.000 0.997 226 F HN 0.014 nan 8.300 nan 0.000 0.479 227 R N 0.079 120.610 120.500 0.052 0.000 2.357 227 R HA -0.083 4.258 4.340 0.001 0.000 0.202 227 R C 1.640 178.024 176.300 0.140 0.000 1.047 227 R CA 0.502 56.740 56.100 0.229 0.000 1.034 227 R CB -0.250 30.167 30.300 0.195 0.000 0.875 227 R HN 0.292 nan 8.270 nan 0.000 0.473 228 K N 0.262 120.703 120.400 0.068 0.000 2.379 228 K HA 0.130 4.451 4.320 0.001 0.000 0.194 228 K C 0.461 177.077 176.600 0.027 0.000 1.031 228 K CA 0.033 56.342 56.287 0.036 0.000 1.037 228 K CB 0.296 32.797 32.500 0.002 0.000 0.824 228 K HN 0.070 nan 8.250 nan 0.000 0.516 229 L N 1.139 122.388 121.223 0.042 0.000 2.474 229 L HA 0.031 4.371 4.340 0.001 0.000 0.259 229 L C 0.119 176.988 176.870 -0.002 0.000 1.232 229 L CA 0.121 54.975 54.840 0.024 0.000 0.821 229 L CB 0.220 42.328 42.059 0.082 0.000 1.108 229 L HN 0.136 nan 8.230 nan 0.000 0.495 230 N N -0.757 117.932 118.700 -0.017 0.000 2.269 230 N HA 0.274 5.015 4.740 0.001 0.000 0.304 230 N C -0.110 175.404 175.510 0.007 0.000 1.072 230 N CA -0.703 52.340 53.050 -0.012 0.000 0.802 230 N CB 1.793 40.299 38.487 0.033 0.000 1.348 230 N HN 0.350 nan 8.380 nan 0.000 0.484 231 F N 0.584 120.576 119.950 0.070 0.000 2.293 231 F HA -0.006 4.522 4.527 0.001 0.000 0.297 231 F C 1.554 177.365 175.800 0.019 0.000 1.089 231 F CA 0.273 58.303 58.000 0.050 0.000 1.377 231 F CB -0.154 38.878 39.000 0.053 0.000 1.051 231 F HN 0.490 nan 8.300 nan 0.000 0.511 232 N N 0.644 119.470 118.700 0.209 0.000 2.467 232 N HA 0.213 4.954 4.740 0.001 0.000 0.262 232 N C 0.454 176.003 175.510 0.066 0.000 1.234 232 N CA 0.244 53.359 53.050 0.109 0.000 0.952 232 N CB 0.901 39.440 38.487 0.086 0.000 1.158 232 N HN 0.093 nan 8.380 nan 0.000 0.463 233 G N -0.588 108.236 108.800 0.040 0.000 2.557 233 G HA2 0.119 4.080 3.960 0.001 0.000 0.292 233 G HA3 0.119 4.080 3.960 0.001 0.000 0.292 233 G C -0.551 174.359 174.900 0.017 0.000 1.237 233 G CA -0.584 44.529 45.100 0.022 0.000 0.978 233 G HN 0.740 nan 8.290 nan 0.000 0.498 234 E N -0.669 119.536 120.200 0.008 0.000 2.376 234 E HA 0.383 4.733 4.350 0.001 0.000 0.266 234 E C 1.119 177.722 176.600 0.006 0.000 1.009 234 E CA 0.848 57.251 56.400 0.005 0.000 0.902 234 E CB 0.177 29.877 29.700 -0.001 0.000 0.972 234 E HN 0.981 nan 8.360 nan 0.000 0.439 235 G N 3.692 112.497 108.800 0.007 0.000 2.157 235 G HA2 -0.238 3.723 3.960 0.001 0.000 0.239 235 G HA3 -0.238 3.723 3.960 0.001 0.000 0.239 235 G C -0.201 174.704 174.900 0.009 0.000 0.982 235 G CA 0.215 45.318 45.100 0.006 0.000 0.650 235 G HN 0.571 nan 8.290 nan 0.000 0.527 236 E N 0.267 120.475 120.200 0.013 0.000 2.263 236 E HA 0.526 4.877 4.350 0.001 0.000 0.264 236 E C -2.640 173.973 176.600 0.022 0.000 0.923 236 E CA -2.273 54.136 56.400 0.016 0.000 0.802 236 E CB 1.487 31.198 29.700 0.018 0.000 1.228 236 E HN 0.073 nan 8.360 nan 0.000 0.417 237 P HA -0.076 nan 4.420 nan 0.000 0.266 237 P C -0.611 176.715 177.300 0.043 0.000 1.195 237 P CA 0.208 63.325 63.100 0.028 0.000 0.768 237 P CB 0.440 32.154 31.700 0.024 0.000 0.838 238 E N 2.329 122.557 120.200 0.046 0.000 2.384 238 E HA 0.009 4.360 4.350 0.001 0.000 0.266 238 E C -0.574 176.078 176.600 0.086 0.000 1.012 238 E CA 0.170 56.607 56.400 0.061 0.000 0.901 238 E CB 0.317 30.048 29.700 0.051 0.000 0.967 238 E HN 0.376 nan 8.360 nan 0.000 0.435 239 E N 4.363 124.635 120.200 0.120 0.000 2.361 239 E HA 0.201 4.551 4.350 0.001 0.000 0.270 239 E C -0.888 175.828 176.600 0.193 0.000 0.911 239 E CA -0.376 56.137 56.400 0.188 0.000 0.818 239 E CB 1.224 31.073 29.700 0.248 0.000 1.332 239 E HN 0.471 nan 8.360 nan 0.000 0.402 240 L N 2.993 124.302 121.223 0.144 0.000 2.455 240 L HA 0.213 4.554 4.340 0.001 0.000 0.272 240 L C 0.660 177.465 176.870 -0.108 0.000 1.174 240 L CA 0.181 55.055 54.840 0.057 0.000 0.869 240 L CB 0.308 42.420 42.059 0.088 0.000 1.130 240 L HN 0.522 nan 8.230 nan 0.000 0.474 241 M N 6.181 125.562 119.600 -0.364 0.000 2.618 241 M HA 0.285 4.766 4.480 0.001 0.000 0.322 241 M C -0.756 175.376 176.300 -0.280 0.000 1.471 241 M CA -0.255 54.479 55.300 -0.943 0.000 1.450 241 M CB -0.182 32.074 32.600 -0.574 0.000 1.444 241 M HN 0.465 nan 8.290 nan 0.000 0.471 242 V N 0.844 120.644 119.914 -0.190 0.000 3.078 242 V HA 0.554 4.675 4.120 0.001 0.000 0.311 242 V C -0.426 175.676 176.094 0.012 0.000 1.138 242 V CA -1.011 61.297 62.300 0.013 0.000 1.007 242 V CB 1.954 33.892 31.823 0.192 0.000 1.045 242 V HN 0.729 nan 8.190 nan 0.000 0.432 243 D N 2.633 123.061 120.400 0.046 0.000 2.737 243 D HA -0.150 4.491 4.640 0.001 0.000 0.238 243 D C 0.113 176.247 176.300 -0.277 0.000 1.157 243 D CA 1.314 55.394 54.000 0.133 0.000 0.694 243 D CB -0.747 40.132 40.800 0.130 0.000 1.021 243 D HN 1.064 nan 8.370 nan 0.000 0.420 244 N N 0.362 118.836 118.700 -0.376 0.000 2.714 244 N HA 0.080 4.820 4.740 0.001 0.000 0.298 244 N C -0.183 174.948 175.510 -0.632 0.000 1.298 244 N CA -0.633 51.844 53.050 -0.956 0.000 1.007 244 N CB -0.249 37.841 38.487 -0.662 0.000 1.318 244 N HN 0.403 nan 8.380 nan 0.000 0.516 245 W N -0.428 120.643 121.300 -0.381 0.000 2.761 245 W HA 0.548 5.209 4.660 0.001 0.000 0.340 245 W C -0.483 176.085 176.519 0.081 0.000 1.072 245 W CA -1.071 56.227 57.345 -0.080 0.000 1.215 245 W CB 0.740 30.181 29.460 -0.032 0.000 1.420 245 W HN -0.138 nan 8.180 nan 0.000 0.519 246 R N 2.919 123.585 120.500 0.277 0.000 2.297 246 R HA 0.425 4.766 4.340 0.001 0.000 0.308 246 R C -2.241 174.171 176.300 0.187 0.000 1.029 246 R CA -1.412 54.773 56.100 0.142 0.000 0.929 246 R CB 1.189 31.600 30.300 0.185 0.000 1.046 246 R HN 0.097 nan 8.270 nan 0.000 0.461 247 P HA 0.026 nan 4.420 nan 0.000 0.273 247 P C -1.151 176.186 177.300 0.061 0.000 1.250 247 P CA -0.174 63.028 63.100 0.170 0.000 0.793 247 P CB 0.594 32.333 31.700 0.065 0.000 1.011 248 A N 1.722 124.569 122.820 0.045 0.000 2.511 248 A HA 0.136 4.456 4.320 0.001 0.000 0.242 248 A C 0.164 177.726 177.584 -0.036 0.000 1.069 248 A CA 0.195 52.216 52.037 -0.027 0.000 0.763 248 A CB -0.414 18.568 19.000 -0.030 0.000 1.001 248 A HN 0.376 nan 8.150 nan 0.000 0.498 249 Q N 1.788 121.557 119.800 -0.053 0.000 2.248 249 Q HA 0.462 4.803 4.340 0.001 0.000 0.263 249 Q C -2.414 173.561 176.000 -0.042 0.000 1.007 249 Q CA -2.054 53.727 55.803 -0.036 0.000 0.877 249 Q CB 0.727 29.457 28.738 -0.014 0.000 1.315 249 Q HN 0.614 nan 8.270 nan 0.000 0.454 250 P HA -0.043 nan 4.420 nan 0.000 0.264 250 P C 0.506 177.790 177.300 -0.027 0.000 1.193 250 P CA -0.067 63.015 63.100 -0.030 0.000 0.763 250 P CB 0.721 32.408 31.700 -0.021 0.000 0.810 251 L N 3.276 124.474 121.223 -0.041 0.000 2.156 251 L HA -0.105 4.236 4.340 0.001 0.000 0.208 251 L C 1.352 178.219 176.870 -0.005 0.000 1.095 251 L CA 1.573 56.388 54.840 -0.042 0.000 0.770 251 L CB -0.646 41.372 42.059 -0.069 0.000 0.914 251 L HN 0.434 nan 8.230 nan 0.000 0.439 252 K N -0.592 119.806 120.400 -0.003 0.000 1.957 252 K HA -0.334 3.986 4.320 0.001 0.000 0.155 252 K C 0.481 177.089 176.600 0.014 0.000 1.342 252 K CA 2.041 58.334 56.287 0.009 0.000 0.382 252 K CB -1.611 30.903 32.500 0.023 0.000 0.664 252 K HN 0.412 nan 8.250 nan 0.000 0.799 253 N N 1.804 120.520 118.700 0.026 0.000 2.453 253 N HA 0.146 4.887 4.740 0.001 0.000 0.270 253 N C -0.335 175.200 175.510 0.042 0.000 1.195 253 N CA -0.123 52.944 53.050 0.029 0.000 0.902 253 N CB 0.447 38.951 38.487 0.028 0.000 1.186 253 N HN 0.155 nan 8.380 nan 0.000 0.510 254 R N 0.201 120.729 120.500 0.047 0.000 2.758 254 R HA 0.400 4.741 4.340 0.001 0.000 0.265 254 R C -0.458 175.875 176.300 0.057 0.000 1.016 254 R CA -0.694 55.450 56.100 0.073 0.000 1.040 254 R CB 1.393 31.764 30.300 0.118 0.000 1.152 254 R HN 0.153 nan 8.270 nan 0.000 0.503 255 Q N 1.390 121.239 119.800 0.082 0.000 2.353 255 Q HA 0.391 4.732 4.340 0.001 0.000 0.268 255 Q C -1.454 174.609 176.000 0.105 0.000 1.045 255 Q CA -0.876 54.968 55.803 0.068 0.000 0.811 255 Q CB 1.583 30.358 28.738 0.062 0.000 1.305 255 Q HN 0.366 nan 8.270 nan 0.000 0.447 256 I N 3.376 123.990 120.570 0.074 0.000 2.339 256 I HA 0.336 4.507 4.170 0.001 0.000 0.290 256 I C -0.432 175.769 176.117 0.140 0.000 0.994 256 I CA -0.176 61.197 61.300 0.121 0.000 1.191 256 I CB 1.514 39.520 38.000 0.010 0.000 1.343 256 I HN 0.389 nan 8.210 nan 0.000 0.458 257 K N 4.381 124.896 120.400 0.191 0.000 2.123 257 K HA 0.878 5.199 4.320 0.001 0.000 0.259 257 K C -0.544 176.158 176.600 0.170 0.000 0.960 257 K CA -0.815 55.553 56.287 0.135 0.000 0.872 257 K CB 1.944 34.495 32.500 0.085 0.000 1.079 257 K HN 0.667 nan 8.250 nan 0.000 0.440 258 A N 0.698 123.532 122.820 0.024 0.000 2.325 258 A HA 0.299 4.620 4.320 0.001 0.000 0.333 258 A C 0.581 177.981 177.584 -0.307 0.000 1.155 258 A CA -0.596 51.326 52.037 -0.191 0.000 0.814 258 A CB 0.929 19.665 19.000 -0.440 0.000 1.206 258 A HN 0.769 nan 8.150 nan 0.000 0.482 259 S N 0.329 115.769 115.700 -0.433 0.000 2.556 259 S HA 0.370 4.841 4.470 0.001 0.000 0.216 259 S C -0.013 174.608 174.600 0.035 0.000 0.970 259 S CA -0.089 57.888 58.200 -0.371 0.000 0.912 259 S CB -0.680 61.908 63.200 -1.020 0.000 0.790 259 S HN 1.049 nan 8.310 nan 0.000 0.504 260 F N -0.149 119.784 119.950 -0.028 0.000 2.588 260 F HA 0.774 5.302 4.527 0.001 0.000 0.314 260 F C -0.240 175.488 175.800 -0.121 0.000 1.069 260 F CA -1.695 56.283 58.000 -0.038 0.000 0.931 260 F CB 0.978 39.872 39.000 -0.176 0.000 1.260 260 F HN -0.310 nan 8.300 nan 0.000 0.465 261 K N 0.000 120.160 120.400 -0.399 0.000 2.780 261 K HA 0.000 4.321 4.320 0.001 0.000 0.191 261 K CA 0.000 55.920 56.287 -0.612 0.000 0.838 261 K CB 0.000 32.118 32.500 -0.637 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543