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 2nno_1_A 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 PLLEXVTWIV 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 0.000 174.582 174.600 -0.031 0.000 1.055 2 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 2 S CB 0.000 63.108 63.200 -0.153 0.000 0.593 3 H N 0.983 119.950 119.070 -0.172 0.000 2.929 3 H HA 0.233 4.760 4.556 -0.048 0.000 0.317 3 H C 0.091 175.193 175.328 -0.376 0.000 1.031 3 H CA 0.062 56.090 56.048 -0.035 0.000 1.466 3 H CB 0.301 30.149 29.762 0.142 0.000 1.482 3 H HN 0.534 nan 8.280 nan 0.000 0.561 4 H N 3.773 122.950 119.070 0.178 0.000 3.007 4 H HA -0.032 4.495 4.556 -0.048 0.000 0.251 4 H C 0.193 175.540 175.328 0.033 0.000 1.188 4 H CA -0.295 55.772 56.048 0.031 0.000 1.017 4 H CB 0.175 29.958 29.762 0.035 0.000 1.805 4 H HN 0.693 nan 8.280 nan 0.000 0.659 5 W N 1.178 122.518 121.300 0.068 0.000 2.126 5 W HA 0.527 5.185 4.660 -0.004 0.000 0.346 5 W C -0.281 176.230 176.519 -0.012 0.000 1.279 5 W CA -0.031 57.306 57.345 -0.013 0.000 1.259 5 W CB 0.456 29.692 29.460 -0.373 0.000 1.133 5 W HN 0.182 nan 8.180 nan 0.000 0.592 6 G N 0.800 109.745 108.800 0.242 0.000 2.726 6 G HA2 0.366 4.300 3.960 -0.043 0.000 0.198 6 G HA3 0.366 4.300 3.960 -0.043 0.000 0.198 6 G C -1.702 173.174 174.900 -0.041 0.000 1.195 6 G CA -0.636 44.416 45.100 -0.080 0.000 0.951 6 G HN 0.458 nan 8.290 nan 0.000 0.532 7 Y N 0.801 121.114 120.300 0.021 0.000 2.626 7 Y HA 0.447 4.963 4.550 -0.056 0.000 0.248 7 Y C 1.570 177.415 175.900 -0.091 0.000 1.147 7 Y CA -0.254 57.845 58.100 -0.002 0.000 1.219 7 Y CB 1.001 39.452 38.460 -0.015 0.000 1.279 7 Y HN 0.650 nan 8.280 nan 0.000 0.541 8 G N 0.230 109.035 108.800 0.009 0.000 2.621 8 G HA2 0.089 4.023 3.960 -0.043 0.000 0.271 8 G HA3 0.089 4.023 3.960 -0.043 0.000 0.271 8 G C 0.869 175.744 174.900 -0.040 0.000 1.236 8 G CA -0.339 44.756 45.100 -0.008 0.000 0.958 8 G HN 0.204 nan 8.290 nan 0.000 0.512 9 K N -1.209 119.119 120.400 -0.120 0.000 2.147 9 K HA -0.099 4.195 4.320 -0.043 0.000 0.205 9 K C 1.786 178.244 176.600 -0.237 0.000 1.049 9 K CA 1.382 57.528 56.287 -0.236 0.000 0.936 9 K CB -0.050 32.194 32.500 -0.427 0.000 0.722 9 K HN 0.577 nan 8.250 nan 0.000 0.446 10 H N -0.998 118.069 119.070 -0.005 0.000 2.563 10 H HA 0.101 4.630 4.556 -0.046 0.000 0.264 10 H C 0.396 175.451 175.328 -0.455 0.000 0.957 10 H CA 0.916 56.859 56.048 -0.175 0.000 1.173 10 H CB 0.453 30.145 29.762 -0.117 0.000 1.420 10 H HN 0.423 nan 8.280 nan 0.000 0.551 11 N N -0.196 118.451 118.700 -0.089 0.000 2.167 11 N HA 0.075 4.789 4.740 -0.043 0.000 0.234 11 N C 0.795 176.449 175.510 0.239 0.000 1.312 11 N CA 0.058 53.116 53.050 0.012 0.000 0.861 11 N CB 0.017 38.545 38.487 0.069 0.000 1.217 11 N HN 0.043 nan 8.380 nan 0.000 0.504 12 G N 1.108 109.996 108.800 0.147 0.000 2.535 12 G HA2 0.351 4.285 3.960 -0.043 0.000 0.282 12 G HA3 0.351 4.285 3.960 -0.043 0.000 0.282 12 G C -1.545 172.951 174.900 -0.673 0.000 1.350 12 G CA -1.282 43.763 45.100 -0.092 0.000 1.039 12 G HN -0.104 nan 8.290 nan 0.000 0.509 13 P HA -0.119 nan 4.420 nan 0.000 0.217 13 P C 1.479 178.292 177.300 -0.811 0.000 1.148 13 P CA 1.094 63.143 63.100 -1.751 0.000 0.834 13 P CB 0.250 31.269 31.700 -1.134 0.000 0.783 14 E N -2.025 117.894 120.200 -0.468 0.000 2.418 14 E HA -0.123 4.202 4.350 -0.043 0.000 0.197 14 E C 1.562 178.056 176.600 -0.177 0.000 1.026 14 E CA 0.857 57.084 56.400 -0.289 0.000 0.862 14 E CB -0.654 28.860 29.700 -0.310 0.000 0.799 14 E HN 0.542 nan 8.360 nan 0.000 0.518 15 H N -1.982 117.060 119.070 -0.047 0.000 2.595 15 H HA 0.020 4.551 4.556 -0.042 0.000 0.265 15 H C 1.244 176.673 175.328 0.167 0.000 0.953 15 H CA 0.068 56.160 56.048 0.074 0.000 1.197 15 H CB 0.143 29.960 29.762 0.092 0.000 1.438 15 H HN 0.205 nan 8.280 nan 0.000 0.531 16 W N 1.966 123.352 121.300 0.142 0.000 2.350 16 W HA -0.140 4.495 4.660 -0.042 0.000 0.289 16 W C 2.413 179.003 176.519 0.118 0.000 1.215 16 W CA 1.380 58.795 57.345 0.118 0.000 1.236 16 W CB -1.186 28.261 29.460 -0.021 0.000 1.130 16 W HN 0.575 nan 8.180 nan 0.000 0.541 17 H N -0.872 118.361 119.070 0.272 0.000 2.489 17 H HA -0.027 4.504 4.556 -0.043 0.000 0.293 17 H C 1.769 177.160 175.328 0.104 0.000 1.066 17 H CA 1.790 57.936 56.048 0.164 0.000 1.305 17 H CB -0.611 29.201 29.762 0.084 0.000 1.386 17 H HN 0.030 nan 8.280 nan 0.000 0.551 18 K N 0.100 120.156 120.400 -0.572 0.000 2.148 18 K HA -0.082 4.212 4.320 -0.043 0.000 0.204 18 K C 0.947 177.421 176.600 -0.211 0.000 1.050 18 K CA 1.422 57.485 56.287 -0.373 0.000 0.942 18 K CB 0.229 32.539 32.500 -0.317 0.000 0.724 18 K HN 0.531 nan 8.250 nan 0.000 0.446 19 D N -0.965 119.296 120.400 -0.231 0.000 2.417 19 D HA 0.057 4.671 4.640 -0.043 0.000 0.207 19 D C -0.458 175.282 176.300 -0.934 0.000 1.075 19 D CA 0.442 54.117 54.000 -0.542 0.000 0.851 19 D CB 0.604 41.016 40.800 -0.646 0.000 0.976 19 D HN 0.047 nan 8.370 nan 0.000 0.505 20 F N 1.042 120.950 119.950 -0.070 0.000 2.769 20 F HA 0.259 4.760 4.527 -0.044 0.000 0.358 20 F C -1.864 173.937 175.800 0.002 0.000 1.285 20 F CA -1.754 56.202 58.000 -0.074 0.000 1.199 20 F CB 1.701 40.597 39.000 -0.174 0.000 1.558 20 F HN -0.238 nan 8.300 nan 0.000 0.583 21 P HA -0.154 nan 4.420 nan 0.000 0.225 21 P C 1.875 179.247 177.300 0.120 0.000 1.148 21 P CA 1.173 64.342 63.100 0.115 0.000 0.779 21 P CB 0.646 32.383 31.700 0.062 0.000 0.780 22 I N -0.450 120.187 120.570 0.112 0.000 2.850 22 I HA -0.195 3.950 4.170 -0.043 0.000 0.266 22 I C 2.014 178.193 176.117 0.104 0.000 1.257 22 I CA 0.548 61.903 61.300 0.092 0.000 1.465 22 I CB -0.213 37.833 38.000 0.077 0.000 1.091 22 I HN -0.115 nan 8.210 nan 0.000 0.467 23 A N 0.453 123.361 122.820 0.147 0.000 2.032 23 A HA -0.227 4.067 4.320 -0.043 0.000 0.221 23 A C 2.006 179.651 177.584 0.101 0.000 1.165 23 A CA 1.502 53.632 52.037 0.155 0.000 0.645 23 A CB -0.349 18.802 19.000 0.251 0.000 0.807 23 A HN 0.466 nan 8.150 nan 0.000 0.453 24 K N -0.100 120.348 120.400 0.081 0.000 2.493 24 K HA 0.226 4.521 4.320 -0.043 0.000 0.207 24 K C 0.922 177.543 176.600 0.033 0.000 1.033 24 K CA 0.079 56.386 56.287 0.032 0.000 1.161 24 K CB 0.421 32.922 32.500 0.002 0.000 0.873 24 K HN 0.409 nan 8.250 nan 0.000 0.491 25 G N 0.811 109.640 108.800 0.050 0.000 2.553 25 G HA2 -0.018 3.917 3.960 -0.043 0.000 0.278 25 G HA3 -0.018 3.917 3.960 -0.043 0.000 0.278 25 G C 0.493 175.421 174.900 0.046 0.000 1.349 25 G CA -0.352 44.777 45.100 0.048 0.000 1.037 25 G HN 0.084 nan 8.290 nan 0.000 0.508 26 E N -0.632 119.598 120.200 0.049 0.000 2.478 26 E HA 0.005 4.329 4.350 -0.043 0.000 0.194 26 E C 1.106 177.749 176.600 0.072 0.000 1.045 26 E CA 0.260 56.690 56.400 0.050 0.000 0.868 26 E CB 0.330 30.057 29.700 0.044 0.000 0.885 26 E HN 0.634 nan 8.360 nan 0.000 0.505 27 R N 0.298 120.853 120.500 0.091 0.000 2.638 27 R HA 0.262 4.577 4.340 -0.043 0.000 0.269 27 R C -0.163 176.235 176.300 0.163 0.000 1.393 27 R CA -0.412 55.770 56.100 0.137 0.000 1.531 27 R CB 0.289 30.673 30.300 0.140 0.000 1.327 27 R HN -0.239 nan 8.270 nan 0.000 0.709 28 Q N 0.853 120.733 119.800 0.133 0.000 2.260 28 Q HA 0.429 4.743 4.340 -0.043 0.000 0.242 28 Q C -0.414 175.676 176.000 0.150 0.000 0.932 28 Q CA -0.197 55.684 55.803 0.130 0.000 0.891 28 Q CB 2.117 30.905 28.738 0.083 0.000 1.222 28 Q HN 0.362 nan 8.270 nan 0.000 0.453 29 S N 1.804 117.584 115.700 0.133 0.000 2.600 29 S HA 0.653 5.097 4.470 -0.043 0.000 0.300 29 S C -2.345 172.213 174.600 -0.070 0.000 1.087 29 S CA -1.134 57.082 58.200 0.025 0.000 0.965 29 S CB 2.031 65.247 63.200 0.027 0.000 1.089 29 S HN 0.447 nan 8.310 nan 0.000 0.496 30 P HA 0.457 nan 4.420 nan 0.000 0.289 30 P C -0.936 176.168 177.300 -0.327 0.000 1.299 30 P CA -0.405 62.318 63.100 -0.628 0.000 0.766 30 P CB 0.477 31.631 31.700 -0.909 0.000 1.226 31 V N -4.366 115.349 119.914 -0.332 0.000 3.130 31 V HA 0.541 4.635 4.120 -0.043 0.000 0.310 31 V C -0.709 175.301 176.094 -0.139 0.000 1.158 31 V CA -1.121 61.042 62.300 -0.228 0.000 1.029 31 V CB 1.460 33.050 31.823 -0.389 0.000 1.057 31 V HN 0.398 nan 8.190 nan 0.000 0.436 32 D N 1.201 121.523 120.400 -0.130 0.000 2.351 32 D HA 0.393 5.007 4.640 -0.043 0.000 0.251 32 D C -0.283 175.913 176.300 -0.173 0.000 1.137 32 D CA 0.000 53.934 54.000 -0.111 0.000 0.879 32 D CB 0.767 41.510 40.800 -0.096 0.000 1.181 32 D HN 0.632 nan 8.370 nan 0.000 0.448 33 I N 3.641 124.086 120.570 -0.207 0.000 2.287 33 I HA 0.110 4.254 4.170 -0.043 0.000 0.290 33 I C 0.213 176.130 176.117 -0.334 0.000 1.069 33 I CA -0.480 60.599 61.300 -0.369 0.000 1.237 33 I CB 0.841 38.463 38.000 -0.629 0.000 1.418 33 I HN 0.345 nan 8.210 nan 0.000 0.481 34 D N 5.656 125.916 120.400 -0.233 0.000 2.374 34 D HA 0.013 4.627 4.640 -0.043 0.000 0.240 34 D C 1.440 177.651 176.300 -0.149 0.000 1.229 34 D CA -0.058 53.862 54.000 -0.133 0.000 0.895 34 D CB 1.288 42.053 40.800 -0.059 0.000 1.046 34 D HN 0.662 nan 8.370 nan 0.000 0.498 35 T N 1.265 115.709 114.554 -0.183 0.000 2.915 35 T HA -0.174 4.150 4.350 -0.043 0.000 0.269 35 T C 1.389 175.989 174.700 -0.167 0.000 1.071 35 T CA 1.163 63.170 62.100 -0.155 0.000 1.132 35 T CB -0.330 68.470 68.868 -0.113 0.000 0.878 35 T HN 0.484 nan 8.240 nan 0.000 0.479 36 H N 0.323 119.421 119.070 0.046 0.000 2.482 36 H HA 0.191 4.721 4.556 -0.043 0.000 0.286 36 H C 2.270 177.615 175.328 0.028 0.000 1.017 36 H CA 1.414 57.488 56.048 0.044 0.000 1.322 36 H CB 0.049 29.827 29.762 0.026 0.000 1.426 36 H HN 0.341 nan 8.280 nan 0.000 0.546 37 T N -0.040 114.570 114.554 0.094 0.000 3.051 37 T HA 0.236 4.560 4.350 -0.043 0.000 0.255 37 T C 1.089 175.809 174.700 0.034 0.000 1.085 37 T CA 0.390 62.520 62.100 0.051 0.000 1.109 37 T CB -0.084 68.798 68.868 0.023 0.000 0.921 37 T HN 0.365 nan 8.240 nan 0.000 0.488 38 A N 1.950 124.787 122.820 0.029 0.000 2.498 38 A HA 0.402 4.696 4.320 -0.043 0.000 0.239 38 A C 0.267 177.884 177.584 0.056 0.000 1.068 38 A CA 0.030 52.103 52.037 0.059 0.000 0.766 38 A CB 0.149 19.227 19.000 0.130 0.000 1.003 38 A HN 0.310 nan 8.150 nan 0.000 0.497 39 K N 1.753 122.178 120.400 0.041 0.000 2.221 39 K HA 0.347 4.641 4.320 -0.043 0.000 0.258 39 K C -1.041 175.553 176.600 -0.010 0.000 0.944 39 K CA -0.669 55.631 56.287 0.021 0.000 0.823 39 K CB 0.911 33.419 32.500 0.014 0.000 1.113 39 K HN 0.680 nan 8.250 nan 0.000 0.431 40 Y N 2.995 123.210 120.300 -0.141 0.000 2.717 40 Y HA -0.031 4.493 4.550 -0.043 0.000 0.330 40 Y C -0.429 175.405 175.900 -0.110 0.000 1.217 40 Y CA 0.368 58.354 58.100 -0.190 0.000 1.506 40 Y CB 0.501 38.852 38.460 -0.181 0.000 1.268 40 Y HN 0.530 nan 8.280 nan 0.000 0.561 41 D N 8.529 128.456 120.400 -0.788 0.000 2.460 41 D HA 0.308 4.922 4.640 -0.043 0.000 0.232 41 D C -2.197 173.559 176.300 -0.907 0.000 1.079 41 D CA -2.486 51.130 54.000 -0.639 0.000 0.864 41 D CB 1.615 42.243 40.800 -0.287 0.000 1.048 41 D HN 0.339 nan 8.370 nan 0.000 0.523 42 P HA -0.092 nan 4.420 nan 0.000 0.228 42 P C 1.142 178.317 177.300 -0.208 0.000 1.151 42 P CA 0.703 63.528 63.100 -0.458 0.000 0.770 42 P CB 0.185 31.776 31.700 -0.183 0.000 0.786 43 S N -1.575 114.013 115.700 -0.186 0.000 2.522 43 S HA 0.010 4.454 4.470 -0.043 0.000 0.227 43 S C 0.793 175.355 174.600 -0.063 0.000 0.986 43 S CA 0.020 58.165 58.200 -0.092 0.000 0.929 43 S CB -1.117 62.042 63.200 -0.069 0.000 0.769 43 S HN 0.046 nan 8.310 nan 0.000 0.529 44 L N 2.481 123.652 121.223 -0.086 0.000 2.455 44 L HA 0.231 4.545 4.340 -0.043 0.000 0.272 44 L C 0.371 177.251 176.870 0.015 0.000 1.174 44 L CA -0.179 54.655 54.840 -0.010 0.000 0.869 44 L CB 0.436 42.504 42.059 0.014 0.000 1.130 44 L HN 0.186 nan 8.230 nan 0.000 0.474 45 K N 3.786 124.205 120.400 0.031 0.000 2.090 45 K HA 0.419 4.713 4.320 -0.043 0.000 0.250 45 K C -2.352 174.277 176.600 0.048 0.000 1.004 45 K CA -1.785 54.517 56.287 0.025 0.000 0.919 45 K CB 0.027 32.531 32.500 0.007 0.000 1.045 45 K HN 0.268 nan 8.250 nan 0.000 0.471 46 P HA -0.033 nan 4.420 nan 0.000 0.268 46 P C -0.952 176.361 177.300 0.022 0.000 1.205 46 P CA -0.297 62.829 63.100 0.043 0.000 0.771 46 P CB 0.367 32.076 31.700 0.016 0.000 0.858 47 L N 3.058 124.305 121.223 0.040 0.000 2.367 47 L HA 0.333 4.647 4.340 -0.043 0.000 0.275 47 L C 0.180 176.992 176.870 -0.098 0.000 1.129 47 L CA 0.589 55.392 54.840 -0.062 0.000 0.839 47 L CB 0.432 42.434 42.059 -0.096 0.000 1.133 47 L HN 0.223 nan 8.230 nan 0.000 0.453 48 S N 4.468 120.083 115.700 -0.143 0.000 2.669 48 S HA 0.585 5.029 4.470 -0.043 0.000 0.315 48 S C -0.998 173.469 174.600 -0.220 0.000 1.106 48 S CA -0.669 57.442 58.200 -0.147 0.000 1.107 48 S CB 0.611 63.746 63.200 -0.108 0.000 0.990 48 S HN 0.384 nan 8.310 nan 0.000 0.471 49 V N 5.116 124.866 119.914 -0.275 0.000 2.328 49 V HA 0.454 4.549 4.120 -0.043 0.000 0.278 49 V C -0.031 175.816 176.094 -0.412 0.000 1.021 49 V CA -0.503 61.518 62.300 -0.465 0.000 0.838 49 V CB 1.284 32.757 31.823 -0.583 0.000 0.999 49 V HN 0.864 nan 8.190 nan 0.000 0.447 50 S N 4.988 120.506 115.700 -0.304 0.000 2.269 50 S HA 0.428 4.873 4.470 -0.043 0.000 0.194 50 S C -0.225 174.443 174.600 0.113 0.000 1.547 50 S CA -0.360 57.784 58.200 -0.094 0.000 1.186 50 S CB 0.071 63.245 63.200 -0.043 0.000 1.069 50 S HN 0.661 nan 8.310 nan 0.000 0.473 51 Y N 0.611 120.892 120.300 -0.031 0.000 2.507 51 Y HA 0.164 4.690 4.550 -0.041 0.000 0.254 51 Y C 1.674 177.570 175.900 -0.007 0.000 1.171 51 Y CA -1.477 56.608 58.100 -0.026 0.000 1.238 51 Y CB -0.493 37.946 38.460 -0.035 0.000 1.148 51 Y HN 0.476 nan 8.280 nan 0.000 0.525 52 D N 0.250 120.728 120.400 0.131 0.000 2.149 52 D HA -0.187 4.427 4.640 -0.043 0.000 0.194 52 D C 1.409 177.754 176.300 0.074 0.000 1.001 52 D CA 1.615 55.662 54.000 0.078 0.000 0.849 52 D CB 0.369 41.194 40.800 0.042 0.000 0.939 52 D HN 0.074 nan 8.370 nan 0.000 0.449 53 Q N -0.231 119.617 119.800 0.080 0.000 2.204 53 Q HA 0.339 4.653 4.340 -0.043 0.000 0.209 53 Q C -0.291 175.765 176.000 0.093 0.000 0.861 53 Q CA -0.083 55.763 55.803 0.072 0.000 0.971 53 Q CB 0.635 29.407 28.738 0.056 0.000 1.095 53 Q HN 0.325 nan 8.270 nan 0.000 0.486 54 A N 1.045 123.931 122.820 0.110 0.000 2.540 54 A HA 0.221 4.516 4.320 -0.043 0.000 0.239 54 A C 0.086 177.818 177.584 0.247 0.000 1.061 54 A CA 0.540 52.667 52.037 0.150 0.000 0.758 54 A CB 0.226 19.267 19.000 0.068 0.000 0.991 54 A HN 0.093 nan 8.150 nan 0.000 0.502 55 T N 2.706 117.457 114.554 0.328 0.000 2.977 55 T HA 0.420 4.744 4.350 -0.043 0.000 0.346 55 T C 0.278 175.063 174.700 0.141 0.000 1.140 55 T CA -0.032 62.190 62.100 0.203 0.000 1.040 55 T CB 0.351 69.295 68.868 0.127 0.000 1.046 55 T HN 0.942 nan 8.240 nan 0.000 0.494 56 S N 3.115 118.779 115.700 -0.059 0.000 2.585 56 S HA 0.507 4.951 4.470 -0.043 0.000 0.273 56 S C 0.812 175.269 174.600 -0.239 0.000 1.339 56 S CA -0.732 57.145 58.200 -0.538 0.000 1.028 56 S CB 0.875 63.808 63.200 -0.447 0.000 0.906 56 S HN 0.586 nan 8.310 nan 0.000 0.528 57 L N 0.374 121.450 121.223 -0.244 0.000 2.663 57 L HA 0.496 4.810 4.340 -0.043 0.000 0.218 57 L C 1.089 177.932 176.870 -0.046 0.000 1.043 57 L CA -0.038 54.742 54.840 -0.100 0.000 0.876 57 L CB 0.282 42.298 42.059 -0.071 0.000 1.263 57 L HN 0.738 nan 8.230 nan 0.000 0.486 58 R N -0.067 120.399 120.500 -0.056 0.000 2.692 58 R HA 0.519 4.833 4.340 -0.043 0.000 0.269 58 R C -2.105 174.141 176.300 -0.090 0.000 1.030 58 R CA -0.554 55.532 56.100 -0.024 0.000 0.882 58 R CB 2.712 32.984 30.300 -0.046 0.000 1.250 58 R HN -0.020 nan 8.270 nan 0.000 0.465 59 I N 3.607 124.099 120.570 -0.130 0.000 2.509 59 I HA 0.470 4.614 4.170 -0.043 0.000 0.293 59 I C -1.720 174.309 176.117 -0.147 0.000 1.020 59 I CA -1.116 60.033 61.300 -0.252 0.000 1.088 59 I CB 1.769 39.428 38.000 -0.569 0.000 1.267 59 I HN 0.562 nan 8.210 nan 0.000 0.430 60 L N 8.058 129.230 121.223 -0.084 0.000 2.409 60 L HA 0.511 4.825 4.340 -0.043 0.000 0.272 60 L C -1.047 175.837 176.870 0.024 0.000 0.980 60 L CA -0.292 54.525 54.840 -0.039 0.000 0.826 60 L CB 1.629 43.668 42.059 -0.034 0.000 1.268 60 L HN 0.577 nan 8.230 nan 0.000 0.407 61 N N 2.906 121.615 118.700 0.015 0.000 2.415 61 N HA 0.109 4.823 4.740 -0.043 0.000 0.246 61 N C -0.042 175.479 175.510 0.019 0.000 1.078 61 N CA -0.119 52.964 53.050 0.055 0.000 0.942 61 N CB 0.636 39.138 38.487 0.025 0.000 1.140 61 N HN 0.774 nan 8.380 nan 0.000 0.501 62 N N 3.021 121.737 118.700 0.027 0.000 2.268 62 N HA 0.141 4.855 4.740 -0.043 0.000 0.204 62 N C 1.060 176.474 175.510 -0.160 0.000 1.124 62 N CA 0.311 53.346 53.050 -0.024 0.000 0.838 62 N CB 0.033 38.541 38.487 0.035 0.000 0.994 62 N HN 0.620 nan 8.380 nan 0.000 0.489 63 G N -0.323 108.403 108.800 -0.124 0.000 2.199 63 G HA2 -0.320 3.614 3.960 -0.043 0.000 0.254 63 G HA3 -0.320 3.614 3.960 -0.043 0.000 0.254 63 G C 0.655 175.409 174.900 -0.244 0.000 0.982 63 G CA 0.675 45.643 45.100 -0.219 0.000 0.632 63 G HN 0.557 nan 8.290 nan 0.000 0.529 64 H N -0.693 118.481 119.070 0.174 0.000 2.735 64 H HA 0.654 5.221 4.556 0.019 0.000 0.250 64 H C 1.340 176.797 175.328 0.215 0.000 0.948 64 H CA 1.375 57.592 56.048 0.280 0.000 1.137 64 H CB 0.707 30.601 29.762 0.220 0.000 1.440 64 H HN 1.082 nan 8.280 nan 0.000 0.444 65 A N 0.734 123.674 122.820 0.201 0.000 2.588 65 A HA 0.510 4.804 4.320 -0.043 0.000 0.309 65 A C -1.764 175.927 177.584 0.177 0.000 1.173 65 A CA -0.684 51.410 52.037 0.095 0.000 0.631 65 A CB 0.375 19.336 19.000 -0.064 0.000 1.364 65 A HN 0.104 nan 8.150 nan 0.000 0.526 66 F N -0.090 119.962 119.950 0.170 0.000 2.508 66 F HA 0.757 5.246 4.527 -0.064 0.000 0.325 66 F C -0.558 175.262 175.800 0.033 0.000 1.090 66 F CA -0.864 57.155 58.000 0.032 0.000 0.945 66 F CB 1.314 40.270 39.000 -0.074 0.000 1.156 66 F HN 0.472 nan 8.300 nan 0.000 0.463 67 N N 1.921 120.675 118.700 0.091 0.000 2.372 67 N HA 0.516 5.230 4.740 -0.043 0.000 0.291 67 N C -1.543 173.886 175.510 -0.136 0.000 1.024 67 N CA -0.993 52.042 53.050 -0.025 0.000 0.873 67 N CB 2.499 40.971 38.487 -0.026 0.000 1.206 67 N HN 0.438 nan 8.380 nan 0.000 0.486 68 V N 2.463 122.135 119.914 -0.403 0.000 2.385 68 V HA 0.133 4.228 4.120 -0.043 0.000 0.269 68 V C 0.094 175.943 176.094 -0.408 0.000 1.043 68 V CA -0.243 61.700 62.300 -0.595 0.000 0.906 68 V CB 0.482 31.611 31.823 -1.157 0.000 0.995 68 V HN 0.660 nan 8.190 nan 0.000 0.467 69 E N 4.127 124.140 120.200 -0.311 0.000 2.231 69 E HA 0.605 4.929 4.350 -0.043 0.000 0.277 69 E C -1.269 175.118 176.600 -0.354 0.000 0.999 69 E CA -0.384 55.919 56.400 -0.162 0.000 0.827 69 E CB 1.730 31.367 29.700 -0.105 0.000 1.101 69 E HN 0.496 nan 8.360 nan 0.000 0.393 70 F N 0.567 120.513 119.950 -0.007 0.000 2.556 70 F HA 0.168 4.669 4.527 -0.042 0.000 0.327 70 F C 0.294 176.119 175.800 0.042 0.000 1.059 70 F CA -1.078 56.937 58.000 0.025 0.000 0.953 70 F CB 1.252 40.259 39.000 0.012 0.000 1.227 70 F HN 0.300 nan 8.300 nan 0.000 0.478 71 D N 1.712 122.234 120.400 0.203 0.000 2.342 71 D HA 0.058 4.672 4.640 -0.043 0.000 0.260 71 D C -0.088 176.329 176.300 0.195 0.000 1.278 71 D CA -0.051 54.044 54.000 0.158 0.000 0.910 71 D CB 0.295 41.163 40.800 0.113 0.000 1.079 71 D HN 0.516 nan 8.370 nan 0.000 0.496 72 D N 1.103 121.634 120.400 0.218 0.000 2.643 72 D HA -0.041 4.573 4.640 -0.043 0.000 0.244 72 D C 0.771 177.242 176.300 0.286 0.000 1.257 72 D CA -0.245 53.914 54.000 0.265 0.000 0.831 72 D CB -0.324 40.738 40.800 0.437 0.000 1.043 72 D HN 0.186 nan 8.370 nan 0.000 0.488 73 S N -1.134 114.682 115.700 0.192 0.000 2.558 73 S HA 0.064 4.508 4.470 -0.043 0.000 0.217 73 S C 0.654 175.334 174.600 0.133 0.000 0.975 73 S CA -0.065 58.235 58.200 0.167 0.000 0.912 73 S CB -0.024 63.244 63.200 0.113 0.000 0.776 73 S HN 0.303 nan 8.310 nan 0.000 0.526 74 Q N -0.098 119.766 119.800 0.107 0.000 2.565 74 Q HA 0.336 4.650 4.340 -0.043 0.000 0.294 74 Q C -1.879 174.136 176.000 0.026 0.000 1.005 74 Q CA -0.945 54.896 55.803 0.063 0.000 0.771 74 Q CB 0.922 29.692 28.738 0.052 0.000 1.486 74 Q HN 0.021 nan 8.270 nan 0.000 0.422 75 D N 1.601 121.999 120.400 -0.004 0.000 2.600 75 D HA 0.060 4.675 4.640 -0.043 0.000 0.226 75 D C 0.219 176.520 176.300 0.001 0.000 1.119 75 D CA 0.470 54.451 54.000 -0.033 0.000 1.051 75 D CB 0.384 41.156 40.800 -0.047 0.000 1.106 75 D HN 0.305 nan 8.370 nan 0.000 0.491 76 K N 0.208 120.621 120.400 0.021 0.000 2.262 76 K HA 0.188 4.482 4.320 -0.043 0.000 0.200 76 K C 0.550 177.183 176.600 0.055 0.000 1.049 76 K CA 0.351 56.666 56.287 0.047 0.000 0.979 76 K CB 0.707 33.251 32.500 0.074 0.000 0.773 76 K HN 0.172 nan 8.250 nan 0.000 0.474 77 A N 1.252 124.098 122.820 0.043 0.000 2.497 77 A HA 0.466 4.760 4.320 -0.043 0.000 0.280 77 A C -0.894 176.769 177.584 0.131 0.000 1.065 77 A CA -0.776 51.315 52.037 0.090 0.000 0.781 77 A CB 0.916 19.834 19.000 -0.135 0.000 1.289 77 A HN -0.025 nan 8.150 nan 0.000 0.415 78 V N 0.092 120.123 119.914 0.195 0.000 3.078 78 V HA 0.933 5.027 4.120 -0.043 0.000 0.311 78 V C -1.304 174.823 176.094 0.054 0.000 1.138 78 V CA -1.006 61.364 62.300 0.115 0.000 1.007 78 V CB 1.809 33.633 31.823 0.002 0.000 1.045 78 V HN 1.178 nan 8.190 nan 0.000 0.432 79 L N 2.555 123.739 121.223 -0.065 0.000 2.341 79 L HA 0.837 5.151 4.340 -0.043 0.000 0.278 79 L C -0.300 176.465 176.870 -0.176 0.000 1.005 79 L CA 0.084 54.761 54.840 -0.271 0.000 0.818 79 L CB 1.392 43.028 42.059 -0.706 0.000 1.259 79 L HN 0.971 nan 8.230 nan 0.000 0.418 80 K N 2.954 123.250 120.400 -0.175 0.000 2.469 80 K HA 0.886 5.180 4.320 -0.043 0.000 0.268 80 K C -0.375 176.143 176.600 -0.138 0.000 1.027 80 K CA -0.680 55.542 56.287 -0.109 0.000 0.893 80 K CB 1.754 34.215 32.500 -0.064 0.000 1.460 80 K HN 0.883 nan 8.250 nan 0.000 0.449 81 G N -0.113 108.632 108.800 -0.092 0.000 2.693 81 G HA2 0.112 4.046 3.960 -0.043 0.000 0.226 81 G HA3 0.112 4.046 3.960 -0.043 0.000 0.226 81 G C 0.476 175.315 174.900 -0.101 0.000 1.354 81 G CA 0.007 45.060 45.100 -0.077 0.000 0.873 81 G HN 1.313 nan 8.290 nan 0.000 0.562 82 G N -0.667 108.109 108.800 -0.041 0.000 2.622 82 G HA2 -0.091 3.843 3.960 -0.043 0.000 0.307 82 G HA3 -0.091 3.843 3.960 -0.043 0.000 0.307 82 G C -0.268 174.639 174.900 0.011 0.000 1.226 82 G CA 1.774 46.885 45.100 0.019 0.000 0.997 82 G HN 1.586 nan 8.290 nan 0.000 0.551 83 P HA 0.225 nan 4.420 nan 0.000 0.249 83 P C 0.714 177.980 177.300 -0.056 0.000 1.229 83 P CA 0.430 63.521 63.100 -0.015 0.000 0.788 83 P CB 0.027 31.724 31.700 -0.005 0.000 1.072 84 L N 0.718 121.876 121.223 -0.108 0.000 2.326 84 L HA 0.344 4.659 4.340 -0.043 0.000 0.278 84 L C 0.570 177.453 176.870 0.022 0.000 1.092 84 L CA -0.587 54.200 54.840 -0.088 0.000 0.810 84 L CB 0.453 42.376 42.059 -0.226 0.000 1.153 84 L HN -0.187 nan 8.230 nan 0.000 0.439 85 D N 2.247 122.705 120.400 0.097 0.000 2.317 85 D HA 0.518 5.132 4.640 -0.043 0.000 0.234 85 D C 0.420 176.778 176.300 0.096 0.000 1.112 85 D CA 0.818 54.862 54.000 0.073 0.000 0.840 85 D CB 1.247 42.080 40.800 0.055 0.000 1.078 85 D HN 0.722 nan 8.370 nan 0.000 0.486 86 G N 3.184 112.005 108.800 0.036 0.000 2.542 86 G HA2 -0.151 3.783 3.960 -0.043 0.000 0.235 86 G HA3 -0.151 3.783 3.960 -0.043 0.000 0.235 86 G C -0.521 174.393 174.900 0.023 0.000 1.286 86 G CA -0.127 44.962 45.100 -0.018 0.000 0.904 86 G HN 0.633 nan 8.290 nan 0.000 0.577 87 T N 0.715 115.217 114.554 -0.087 0.000 2.807 87 T HA 0.630 4.954 4.350 -0.043 0.000 0.279 87 T C -1.284 173.309 174.700 -0.178 0.000 0.993 87 T CA -0.067 61.992 62.100 -0.068 0.000 0.970 87 T CB 1.343 70.140 68.868 -0.118 0.000 0.950 87 T HN 0.522 nan 8.240 nan 0.000 0.441 88 Y N 1.669 121.858 120.300 -0.184 0.000 2.341 88 Y HA 0.529 5.053 4.550 -0.044 0.000 0.338 88 Y C 0.490 176.275 175.900 -0.192 0.000 0.965 88 Y CA -1.138 56.848 58.100 -0.190 0.000 1.108 88 Y CB 1.397 39.771 38.460 -0.144 0.000 1.180 88 Y HN 0.414 nan 8.280 nan 0.000 0.458 89 R N 3.253 123.571 120.500 -0.303 0.000 2.312 89 R HA 0.472 4.786 4.340 -0.043 0.000 0.311 89 R C -1.083 175.102 176.300 -0.191 0.000 1.004 89 R CA -1.018 54.868 56.100 -0.357 0.000 0.902 89 R CB 0.759 30.556 30.300 -0.838 0.000 1.073 89 R HN 0.723 nan 8.270 nan 0.000 0.457 90 L N 5.739 126.927 121.223 -0.058 0.000 2.462 90 L HA 0.099 4.413 4.340 -0.043 0.000 0.272 90 L C 0.453 177.265 176.870 -0.096 0.000 1.166 90 L CA 0.838 55.515 54.840 -0.273 0.000 0.880 90 L CB 0.719 42.474 42.059 -0.507 0.000 1.142 90 L HN 0.874 nan 8.230 nan 0.000 0.473 91 I N 2.472 123.055 120.570 0.022 0.000 3.718 91 I HA 0.173 4.317 4.170 -0.043 0.000 0.297 91 I C -0.282 175.958 176.117 0.206 0.000 1.220 91 I CA 0.049 61.474 61.300 0.207 0.000 1.381 91 I CB 0.278 38.476 38.000 0.330 0.000 1.238 91 I HN 0.897 nan 8.210 nan 0.000 0.448 92 Q N 0.352 120.239 119.800 0.145 0.000 2.702 92 Q HA 0.374 4.688 4.340 -0.043 0.000 0.289 92 Q C -1.264 174.850 176.000 0.189 0.000 0.923 92 Q CA -0.832 55.094 55.803 0.206 0.000 0.787 92 Q CB 1.288 30.083 28.738 0.095 0.000 1.476 92 Q HN 0.154 nan 8.270 nan 0.000 0.402 93 F N -1.112 118.943 119.950 0.174 0.000 2.593 93 F HA 0.934 5.439 4.527 -0.036 0.000 0.320 93 F C -0.660 175.124 175.800 -0.027 0.000 1.060 93 F CA -0.602 57.391 58.000 -0.012 0.000 0.940 93 F CB 1.910 40.859 39.000 -0.086 0.000 1.268 93 F HN 0.879 nan 8.300 nan 0.000 0.475 94 H N -0.796 118.320 119.070 0.077 0.000 2.918 94 H HA 0.615 5.148 4.556 -0.037 0.000 0.303 94 H C -2.291 172.837 175.328 -0.333 0.000 1.380 94 H CA -1.177 54.772 56.048 -0.165 0.000 1.134 94 H CB 1.592 31.268 29.762 -0.143 0.000 1.842 94 H HN 0.659 nan 8.280 nan 0.000 0.533 95 F N -0.217 119.654 119.950 -0.131 0.000 2.611 95 F HA 0.498 4.995 4.527 -0.050 0.000 0.324 95 F C 0.169 175.979 175.800 0.017 0.000 1.061 95 F CA -0.685 57.337 58.000 0.037 0.000 0.954 95 F CB 1.859 40.981 39.000 0.203 0.000 1.301 95 F HN 0.415 nan 8.300 nan 0.000 0.482 96 H N -0.091 119.299 119.070 0.533 0.000 2.600 96 H HA 0.419 4.952 4.556 -0.038 0.000 0.357 96 H C -1.461 174.206 175.328 0.565 0.000 1.106 96 H CA -0.922 55.342 56.048 0.360 0.000 1.193 96 H CB 2.279 32.202 29.762 0.269 0.000 1.594 96 H HN 0.825 nan 8.280 nan 0.000 0.526 97 W N 1.089 122.629 121.300 0.399 0.000 2.988 97 W HA 0.656 5.280 4.660 -0.060 0.000 0.355 97 W C -0.907 175.818 176.519 0.343 0.000 1.233 97 W CA -1.341 56.202 57.345 0.328 0.000 1.176 97 W CB 0.492 30.167 29.460 0.358 0.000 1.477 97 W HN 0.710 nan 8.180 nan 0.000 0.582 98 G N -0.186 108.903 108.800 0.482 0.000 2.601 98 G HA2 0.423 4.357 3.960 -0.043 0.000 0.317 98 G HA3 0.423 4.357 3.960 -0.043 0.000 0.317 98 G C 0.312 175.441 174.900 0.381 0.000 1.246 98 G CA -0.401 44.929 45.100 0.385 0.000 1.012 98 G HN 0.942 nan 8.290 nan 0.000 0.494 99 S N -1.342 114.538 115.700 0.299 0.000 2.496 99 S HA 0.262 4.706 4.470 -0.043 0.000 0.224 99 S C 0.730 175.438 174.600 0.179 0.000 0.996 99 S CA 0.170 58.509 58.200 0.232 0.000 0.927 99 S CB -0.200 63.116 63.200 0.193 0.000 0.774 99 S HN 0.308 nan 8.310 nan 0.000 0.524 100 L N 0.512 121.833 121.223 0.163 0.000 2.415 100 L HA 0.431 4.746 4.340 -0.043 0.000 0.256 100 L C -0.230 176.694 176.870 0.090 0.000 1.010 100 L CA -0.827 54.078 54.840 0.108 0.000 0.826 100 L CB 1.876 43.987 42.059 0.088 0.000 1.405 100 L HN -0.140 nan 8.230 nan 0.000 0.410 101 D N 1.056 121.489 120.400 0.054 0.000 2.264 101 D HA -0.069 4.545 4.640 -0.043 0.000 0.208 101 D C 1.654 177.960 176.300 0.010 0.000 0.966 101 D CA 1.131 55.153 54.000 0.036 0.000 0.864 101 D CB 0.145 40.955 40.800 0.016 0.000 0.933 101 D HN 0.788 nan 8.370 nan 0.000 0.499 102 G N -0.561 108.238 108.800 -0.001 0.000 2.920 102 G HA2 -0.015 3.919 3.960 -0.043 0.000 0.208 102 G HA3 -0.015 3.919 3.960 -0.043 0.000 0.208 102 G C 0.528 175.380 174.900 -0.080 0.000 1.159 102 G CA 0.075 45.149 45.100 -0.043 0.000 0.784 102 G HN 0.180 nan 8.290 nan 0.000 0.535 103 Q N -2.970 116.785 119.800 -0.075 0.000 2.590 103 Q HA 0.534 4.848 4.340 -0.043 0.000 0.295 103 Q C 0.228 176.086 176.000 -0.236 0.000 0.973 103 Q CA -0.329 55.333 55.803 -0.235 0.000 0.768 103 Q CB 2.081 30.718 28.738 -0.169 0.000 1.479 103 Q HN 0.203 nan 8.270 nan 0.000 0.419 104 G N 0.235 108.631 108.800 -0.673 0.000 3.211 104 G HA2 -0.182 3.752 3.960 -0.043 0.000 0.202 104 G HA3 -0.182 3.752 3.960 -0.043 0.000 0.202 104 G C 0.063 174.804 174.900 -0.264 0.000 1.035 104 G CA 0.106 44.977 45.100 -0.383 0.000 0.846 104 G HN 0.728 nan 8.290 nan 0.000 0.464 105 S N 0.525 116.119 115.700 -0.176 0.000 2.593 105 S HA 0.598 5.042 4.470 -0.043 0.000 0.269 105 S C 0.847 175.443 174.600 -0.006 0.000 1.334 105 S CA 0.604 58.866 58.200 0.103 0.000 1.015 105 S CB 2.040 65.459 63.200 0.366 0.000 0.912 105 S HN 0.378 nan 8.310 nan 0.000 0.541 106 E N 0.822 121.124 120.200 0.169 0.000 2.057 106 E HA 0.034 4.358 4.350 -0.043 0.000 0.191 106 E C -0.078 176.512 176.600 -0.017 0.000 0.959 106 E CA 0.417 56.870 56.400 0.087 0.000 0.828 106 E CB -0.309 29.391 29.700 0.001 0.000 0.800 106 E HN 0.784 nan 8.360 nan 0.000 0.460 107 H N 0.863 120.037 119.070 0.174 0.000 2.771 107 H HA 0.084 4.614 4.556 -0.043 0.000 0.364 107 H C 0.164 175.645 175.328 0.255 0.000 1.133 107 H CA 0.651 56.815 56.048 0.194 0.000 1.423 107 H CB 0.682 30.599 29.762 0.258 0.000 1.425 107 H HN 0.075 nan 8.280 nan 0.000 0.606 108 T N -1.237 113.436 114.554 0.198 0.000 2.916 108 T HA 0.619 4.943 4.350 -0.043 0.000 0.292 108 T C -0.855 173.824 174.700 -0.034 0.000 1.055 108 T CA -1.036 61.080 62.100 0.026 0.000 1.009 108 T CB 1.283 70.119 68.868 -0.053 0.000 1.118 108 T HN 0.280 nan 8.240 nan 0.000 0.497 109 V N 2.462 122.298 119.914 -0.130 0.000 2.349 109 V HA 0.348 4.442 4.120 -0.043 0.000 0.284 109 V C -0.559 175.452 176.094 -0.137 0.000 1.014 109 V CA -0.662 61.538 62.300 -0.167 0.000 0.826 109 V CB 0.756 32.516 31.823 -0.104 0.000 1.009 109 V HN 1.118 nan 8.190 nan 0.000 0.431 110 D N 4.800 125.123 120.400 -0.128 0.000 2.708 110 D HA -0.183 4.431 4.640 -0.043 0.000 0.236 110 D C 1.066 177.322 176.300 -0.074 0.000 1.146 110 D CA 0.967 54.925 54.000 -0.069 0.000 0.662 110 D CB -0.459 40.331 40.800 -0.017 0.000 1.059 110 D HN 0.825 nan 8.370 nan 0.000 0.428 111 K N -2.735 117.611 120.400 -0.089 0.000 3.547 111 K HA -0.255 4.039 4.320 -0.043 0.000 0.309 111 K C 0.589 177.116 176.600 -0.122 0.000 1.324 111 K CA 1.280 57.516 56.287 -0.087 0.000 0.988 111 K CB -1.277 31.186 32.500 -0.062 0.000 1.261 111 K HN 0.577 nan 8.250 nan 0.000 0.444 112 K N 2.510 122.810 120.400 -0.166 0.000 2.368 112 K HA 0.107 4.402 4.320 -0.043 0.000 0.282 112 K C -0.435 175.981 176.600 -0.306 0.000 1.035 112 K CA 0.204 56.335 56.287 -0.260 0.000 0.973 112 K CB 0.473 32.764 32.500 -0.347 0.000 0.957 112 K HN -0.008 nan 8.250 nan 0.000 0.474 113 K N 3.690 123.908 120.400 -0.304 0.000 2.183 113 K HA 0.177 4.471 4.320 -0.043 0.000 0.274 113 K C -0.822 175.578 176.600 -0.333 0.000 1.009 113 K CA -0.569 55.550 56.287 -0.280 0.000 0.888 113 K CB 0.871 33.192 32.500 -0.299 0.000 1.078 113 K HN 0.392 nan 8.250 nan 0.000 0.459 114 Y N 0.120 120.303 120.300 -0.196 0.000 2.334 114 Y HA 0.133 4.656 4.550 -0.044 0.000 0.325 114 Y C 1.499 177.375 175.900 -0.039 0.000 1.308 114 Y CA -0.120 57.921 58.100 -0.098 0.000 1.389 114 Y CB 0.933 39.373 38.460 -0.032 0.000 1.328 114 Y HN 0.734 nan 8.280 nan 0.000 0.532 115 A N 0.893 123.834 122.820 0.200 0.000 2.015 115 A HA 0.353 4.647 4.320 -0.043 0.000 0.219 115 A C 0.797 178.515 177.584 0.223 0.000 1.163 115 A CA 1.572 53.695 52.037 0.143 0.000 0.646 115 A CB -0.535 18.532 19.000 0.111 0.000 0.806 115 A HN 0.757 nan 8.150 nan 0.000 0.448 116 A N -1.749 121.252 122.820 0.303 0.000 2.564 116 A HA 0.662 4.956 4.320 -0.043 0.000 0.291 116 A C -1.062 176.779 177.584 0.428 0.000 1.102 116 A CA -0.202 52.081 52.037 0.410 0.000 0.660 116 A CB 0.694 19.971 19.000 0.460 0.000 1.283 116 A HN 0.221 nan 8.150 nan 0.000 0.430 117 E N 0.019 120.489 120.200 0.450 0.000 2.291 117 E HA 0.494 4.818 4.350 -0.043 0.000 0.276 117 E C -2.029 174.671 176.600 0.165 0.000 0.896 117 E CA -0.642 55.932 56.400 0.290 0.000 0.774 117 E CB 1.720 31.569 29.700 0.248 0.000 1.227 117 E HN 0.777 nan 8.360 nan 0.000 0.413 118 L N 4.663 125.911 121.223 0.042 0.000 2.292 118 L HA 0.415 4.729 4.340 -0.043 0.000 0.284 118 L C -1.419 175.364 176.870 -0.146 0.000 1.065 118 L CA -0.024 54.635 54.840 -0.302 0.000 0.806 118 L CB 0.881 42.763 42.059 -0.296 0.000 1.175 118 L HN 0.625 nan 8.230 nan 0.000 0.431 119 H N 5.558 124.460 119.070 -0.279 0.000 2.638 119 H HA 0.448 4.977 4.556 -0.044 0.000 0.317 119 H C -1.021 174.180 175.328 -0.212 0.000 1.006 119 H CA -0.871 55.072 56.048 -0.174 0.000 1.222 119 H CB 1.306 30.962 29.762 -0.178 0.000 1.419 119 H HN 0.495 nan 8.280 nan 0.000 0.489 120 L N 4.634 125.892 121.223 0.057 0.000 2.255 120 L HA 0.257 4.571 4.340 -0.043 0.000 0.289 120 L C -0.401 176.430 176.870 -0.064 0.000 1.046 120 L CA -0.640 54.211 54.840 0.018 0.000 0.816 120 L CB 1.028 43.145 42.059 0.097 0.000 1.197 120 L HN 0.357 nan 8.230 nan 0.000 0.427 121 V N 2.904 122.741 119.914 -0.130 0.000 2.394 121 V HA 0.398 4.492 4.120 -0.043 0.000 0.282 121 V C -0.521 175.476 176.094 -0.162 0.000 1.031 121 V CA -0.649 61.641 62.300 -0.018 0.000 0.881 121 V CB 0.996 32.925 31.823 0.176 0.000 0.982 121 V HN 0.647 nan 8.190 nan 0.000 0.451 122 H N 3.274 122.439 119.070 0.159 0.000 2.768 122 H HA 0.624 5.156 4.556 -0.040 0.000 0.371 122 H C -0.822 174.719 175.328 0.355 0.000 1.151 122 H CA -0.677 55.478 56.048 0.179 0.000 1.165 122 H CB 1.591 31.409 29.762 0.093 0.000 1.722 122 H HN 0.788 nan 8.280 nan 0.000 0.543 123 W N 1.306 122.821 121.300 0.358 0.000 2.689 123 W HA 0.444 5.077 4.660 -0.044 0.000 0.340 123 W C -0.709 175.819 176.519 0.014 0.000 1.060 123 W CA -0.904 56.577 57.345 0.227 0.000 1.218 123 W CB 0.952 30.541 29.460 0.215 0.000 1.410 123 W HN 0.457 nan 8.180 nan 0.000 0.528 124 N N 2.996 121.687 118.700 -0.016 0.000 2.431 124 N HA 0.018 4.732 4.740 -0.043 0.000 0.265 124 N C 0.516 175.920 175.510 -0.176 0.000 1.184 124 N CA 0.470 53.150 53.050 -0.617 0.000 0.943 124 N CB 0.927 39.044 38.487 -0.616 0.000 1.080 124 N HN 0.538 nan 8.380 nan 0.000 0.477 128 Y N 1.741 122.083 120.300 0.071 0.000 2.485 128 Y HA 0.371 4.895 4.550 -0.043 0.000 0.260 128 Y C 1.753 177.693 175.900 0.067 0.000 1.173 128 Y CA 0.427 58.558 58.100 0.052 0.000 1.252 128 Y CB 1.059 39.528 38.460 0.014 0.000 1.123 128 Y HN 0.464 nan 8.280 nan 0.000 0.524 129 G N 0.681 109.648 108.800 0.277 0.000 2.507 129 G HA2 -0.356 3.578 3.960 -0.043 0.000 0.240 129 G HA3 -0.356 3.578 3.960 -0.043 0.000 0.240 129 G C -0.005 174.894 174.900 -0.002 0.000 1.119 129 G CA 0.860 46.083 45.100 0.206 0.000 0.664 129 G HN 0.510 nan 8.290 nan 0.000 0.516 130 D N -2.122 118.089 120.400 -0.314 0.000 2.643 130 D HA 0.535 5.149 4.640 -0.043 0.000 0.283 130 D C 0.552 176.333 176.300 -0.864 0.000 1.242 130 D CA -0.271 53.199 54.000 -0.885 0.000 0.863 130 D CB -0.141 40.414 40.800 -0.409 0.000 1.382 130 D HN 0.253 nan 8.370 nan 0.000 0.444 131 F N 0.785 120.040 119.950 -1.159 0.000 2.134 131 F HA 0.088 4.593 4.527 -0.037 0.000 0.299 131 F C 2.140 177.759 175.800 -0.302 0.000 1.097 131 F CA 2.441 60.026 58.000 -0.693 0.000 1.264 131 F CB -0.288 38.379 39.000 -0.555 0.000 1.001 131 F HN 0.508 nan 8.300 nan 0.000 0.479 132 G N 0.201 108.943 108.800 -0.096 0.000 2.432 132 G HA2 -0.211 3.723 3.960 -0.043 0.000 0.219 132 G HA3 -0.211 3.723 3.960 -0.043 0.000 0.219 132 G C 1.739 176.540 174.900 -0.164 0.000 1.135 132 G CA 0.531 45.580 45.100 -0.085 0.000 0.767 132 G HN 0.160 nan 8.290 nan 0.000 0.550 133 K N 0.827 121.128 120.400 -0.165 0.000 2.155 133 K HA 0.159 4.453 4.320 -0.043 0.000 0.203 133 K C 2.847 179.309 176.600 -0.229 0.000 1.052 133 K CA 0.968 57.166 56.287 -0.150 0.000 0.948 133 K CB -0.568 31.892 32.500 -0.067 0.000 0.728 133 K HN 0.247 nan 8.250 nan 0.000 0.448 134 A N 1.339 124.031 122.820 -0.214 0.000 1.933 134 A HA -0.120 4.174 4.320 -0.043 0.000 0.218 134 A C 2.026 179.416 177.584 -0.323 0.000 1.175 134 A CA 1.766 53.687 52.037 -0.194 0.000 0.628 134 A CB -0.640 18.360 19.000 -0.001 0.000 0.814 134 A HN 0.159 nan 8.150 nan 0.000 0.444 135 V N -2.705 116.968 119.914 -0.401 0.000 3.636 135 V HA 0.038 4.132 4.120 -0.043 0.000 0.279 135 V C 1.074 177.036 176.094 -0.221 0.000 1.263 135 V CA 1.178 63.279 62.300 -0.332 0.000 1.182 135 V CB -0.959 30.636 31.823 -0.381 0.000 0.955 135 V HN 0.598 nan 8.190 nan 0.000 0.443 136 Q N 0.129 119.785 119.800 -0.241 0.000 2.247 136 Q HA 0.282 4.596 4.340 -0.043 0.000 0.204 136 Q C -0.182 175.674 176.000 -0.240 0.000 0.872 136 Q CA 0.015 55.699 55.803 -0.199 0.000 0.951 136 Q CB 0.512 29.146 28.738 -0.173 0.000 1.099 136 Q HN 0.654 nan 8.270 nan 0.000 0.501 137 Q N 0.212 119.827 119.800 -0.308 0.000 2.365 137 Q HA 0.243 4.557 4.340 -0.043 0.000 0.269 137 Q C -2.046 173.862 176.000 -0.154 0.000 1.061 137 Q CA -2.163 53.438 55.803 -0.336 0.000 0.816 137 Q CB 1.386 29.661 28.738 -0.771 0.000 1.325 137 Q HN -0.093 nan 8.270 nan 0.000 0.446 138 P HA -0.083 nan 4.420 nan 0.000 0.229 138 P C 0.005 177.327 177.300 0.036 0.000 1.160 138 P CA 1.014 64.109 63.100 -0.008 0.000 0.777 138 P CB 0.405 32.111 31.700 0.010 0.000 0.814 139 D N -1.332 119.119 120.400 0.085 0.000 2.670 139 D HA 0.151 4.765 4.640 -0.043 0.000 0.255 139 D C 1.490 177.968 176.300 0.297 0.000 1.286 139 D CA -0.541 53.572 54.000 0.187 0.000 0.830 139 D CB -0.819 40.113 40.800 0.220 0.000 1.065 139 D HN -0.006 nan 8.370 nan 0.000 0.486 140 G N 0.177 109.071 108.800 0.157 0.000 2.421 140 G HA2 0.130 4.064 3.960 -0.043 0.000 0.217 140 G HA3 0.130 4.064 3.960 -0.043 0.000 0.217 140 G C 0.614 175.670 174.900 0.260 0.000 1.143 140 G CA 0.321 45.523 45.100 0.170 0.000 0.784 140 G HN 0.301 nan 8.290 nan 0.000 0.541 141 L N -0.451 120.911 121.223 0.231 0.000 2.333 141 L HA 0.758 5.072 4.340 -0.043 0.000 0.263 141 L C -0.666 176.266 176.870 0.103 0.000 1.014 141 L CA -1.176 53.801 54.840 0.228 0.000 0.820 141 L CB 2.497 44.580 42.059 0.041 0.000 1.352 141 L HN 0.022 nan 8.230 nan 0.000 0.421 142 A N 1.679 124.499 122.820 -0.001 0.000 2.359 142 A HA 0.762 5.056 4.320 -0.043 0.000 0.303 142 A C -1.180 176.264 177.584 -0.233 0.000 1.066 142 A CA -0.453 51.365 52.037 -0.364 0.000 0.730 142 A CB 1.659 20.187 19.000 -0.786 0.000 1.211 142 A HN 0.333 nan 8.150 nan 0.000 0.439 143 V N 3.232 122.832 119.914 -0.525 0.000 2.384 143 V HA 0.386 4.480 4.120 -0.043 0.000 0.287 143 V C -0.509 175.381 176.094 -0.341 0.000 1.020 143 V CA -0.524 61.463 62.300 -0.522 0.000 0.850 143 V CB 1.334 32.459 31.823 -1.163 0.000 0.987 143 V HN 0.809 nan 8.190 nan 0.000 0.436 144 L N 5.302 126.495 121.223 -0.050 0.000 2.260 144 L HA 0.775 5.089 4.340 -0.043 0.000 0.289 144 L C 0.582 177.521 176.870 0.114 0.000 1.057 144 L CA 0.422 55.266 54.840 0.006 0.000 0.811 144 L CB 0.655 42.740 42.059 0.044 0.000 1.184 144 L HN 0.710 nan 8.230 nan 0.000 0.429 145 G N 6.382 115.282 108.800 0.165 0.000 2.379 145 G HA2 0.652 4.586 3.960 -0.043 0.000 0.327 145 G HA3 0.652 4.586 3.960 -0.043 0.000 0.327 145 G C -0.954 173.910 174.900 -0.060 0.000 1.145 145 G CA -0.456 44.780 45.100 0.227 0.000 0.905 145 G HN 0.594 nan 8.290 nan 0.000 0.466 146 I N 1.529 122.038 120.570 -0.102 0.000 2.499 146 I HA 0.302 4.446 4.170 -0.043 0.000 0.288 146 I C -0.860 175.159 176.117 -0.165 0.000 1.048 146 I CA -0.662 60.545 61.300 -0.155 0.000 1.062 146 I CB 2.138 40.116 38.000 -0.037 0.000 1.238 146 I HN 0.242 nan 8.210 nan 0.000 0.426 147 F N 5.777 125.691 119.950 -0.061 0.000 2.418 147 F HA 0.388 4.889 4.527 -0.044 0.000 0.341 147 F C -0.021 175.710 175.800 -0.115 0.000 1.120 147 F CA -0.356 57.516 58.000 -0.213 0.000 1.232 147 F CB 0.611 39.093 39.000 -0.864 0.000 1.175 147 F HN 0.149 nan 8.300 nan 0.000 0.569 148 L N 3.206 124.565 121.223 0.226 0.000 2.341 148 L HA 0.437 4.751 4.340 -0.043 0.000 0.278 148 L C -0.277 176.740 176.870 0.245 0.000 1.005 148 L CA -0.739 54.220 54.840 0.199 0.000 0.818 148 L CB 1.655 43.840 42.059 0.211 0.000 1.259 148 L HN 0.591 nan 8.230 nan 0.000 0.418 149 K N 1.882 122.407 120.400 0.208 0.000 2.281 149 K HA 0.804 5.098 4.320 -0.043 0.000 0.242 149 K C -1.180 175.476 176.600 0.094 0.000 0.971 149 K CA -0.904 55.508 56.287 0.208 0.000 0.834 149 K CB 2.001 34.650 32.500 0.248 0.000 1.181 149 K HN 0.172 nan 8.250 nan 0.000 0.435 150 V N 1.833 121.782 119.914 0.058 0.000 2.406 150 V HA 0.479 4.573 4.120 -0.043 0.000 0.272 150 V C 0.464 176.567 176.094 0.015 0.000 1.043 150 V CA 0.567 62.875 62.300 0.013 0.000 0.915 150 V CB 0.324 32.146 31.823 -0.003 0.000 0.988 150 V HN 1.102 nan 8.190 nan 0.000 0.466 151 G N 3.616 112.420 108.800 0.006 0.000 3.218 151 G HA2 0.225 4.159 3.960 -0.043 0.000 0.143 151 G HA3 0.225 4.159 3.960 -0.043 0.000 0.143 151 G C -0.233 174.668 174.900 0.000 0.000 1.220 151 G CA -0.146 44.959 45.100 0.008 0.000 1.382 151 G HN 0.521 nan 8.290 nan 0.000 0.682 152 S N 0.854 116.558 115.700 0.006 0.000 2.585 152 S HA 0.584 5.029 4.470 -0.043 0.000 0.273 152 S C 0.708 175.309 174.600 0.001 0.000 1.339 152 S CA 0.193 58.395 58.200 0.004 0.000 1.028 152 S CB 1.228 64.433 63.200 0.009 0.000 0.906 152 S HN 1.143 nan 8.310 nan 0.000 0.528 153 A N 1.890 124.709 122.820 -0.002 0.000 2.483 153 A HA 0.333 4.627 4.320 -0.043 0.000 0.238 153 A C 0.217 177.809 177.584 0.014 0.000 1.070 153 A CA -0.079 51.956 52.037 -0.004 0.000 0.770 153 A CB -0.013 18.986 19.000 -0.002 0.000 1.008 153 A HN 0.580 nan 8.150 nan 0.000 0.497 154 K N 2.799 123.211 120.400 0.021 0.000 2.268 154 K HA 0.427 4.721 4.320 -0.043 0.000 0.276 154 K C -2.210 174.430 176.600 0.068 0.000 1.080 154 K CA -2.141 54.176 56.287 0.050 0.000 0.910 154 K CB 0.973 33.515 32.500 0.070 0.000 1.163 154 K HN 0.296 nan 8.250 nan 0.000 0.465 155 P HA -0.098 nan 4.420 nan 0.000 0.216 155 P C 0.869 178.234 177.300 0.110 0.000 1.150 155 P CA 1.074 64.215 63.100 0.069 0.000 0.837 155 P CB 0.265 31.993 31.700 0.047 0.000 0.786 156 G N -0.721 108.151 108.800 0.120 0.000 2.679 156 G HA2 -0.166 3.768 3.960 -0.043 0.000 0.212 156 G HA3 -0.166 3.768 3.960 -0.043 0.000 0.212 156 G C 1.265 176.375 174.900 0.350 0.000 1.137 156 G CA 0.103 45.307 45.100 0.174 0.000 0.787 156 G HN 0.229 nan 8.290 nan 0.000 0.534 157 L N -0.213 121.184 121.223 0.290 0.000 2.446 157 L HA 0.271 4.585 4.340 -0.043 0.000 0.219 157 L C 2.483 179.513 176.870 0.267 0.000 1.116 157 L CA 1.058 56.095 54.840 0.328 0.000 0.844 157 L CB 0.059 42.243 42.059 0.209 0.000 0.970 157 L HN 0.197 nan 8.230 nan 0.000 0.457 158 Q N 0.099 120.024 119.800 0.208 0.000 2.167 158 Q HA -0.189 4.125 4.340 -0.043 0.000 0.202 158 Q C 2.053 178.159 176.000 0.176 0.000 0.970 158 Q CA 1.716 57.603 55.803 0.142 0.000 0.855 158 Q CB -0.046 28.750 28.738 0.098 0.000 0.911 158 Q HN 0.448 nan 8.270 nan 0.000 0.438 159 K N -0.939 119.627 120.400 0.277 0.000 2.147 159 K HA -0.091 4.203 4.320 -0.043 0.000 0.205 159 K C 1.920 178.724 176.600 0.339 0.000 1.049 159 K CA 1.280 57.752 56.287 0.308 0.000 0.936 159 K CB -0.021 32.713 32.500 0.391 0.000 0.722 159 K HN 0.078 nan 8.250 nan 0.000 0.446 160 V N 0.859 120.932 119.914 0.266 0.000 2.270 160 V HA -0.220 3.874 4.120 -0.043 0.000 0.245 160 V C 2.262 178.277 176.094 -0.131 0.000 1.043 160 V CA 1.450 63.731 62.300 -0.032 0.000 1.014 160 V CB -0.323 31.521 31.823 0.035 0.000 0.645 160 V HN 0.065 nan 8.190 nan 0.000 0.447 161 V N 0.353 120.264 119.914 -0.005 0.000 2.324 161 V HA -0.292 3.802 4.120 -0.043 0.000 0.250 161 V C 2.218 178.268 176.094 -0.073 0.000 1.060 161 V CA 2.302 64.578 62.300 -0.040 0.000 1.042 161 V CB -0.698 31.129 31.823 0.007 0.000 0.650 161 V HN 0.580 nan 8.190 nan 0.000 0.450 162 D N -0.790 119.604 120.400 -0.011 0.000 2.269 162 D HA -0.080 4.534 4.640 -0.043 0.000 0.208 162 D C 1.862 178.143 176.300 -0.032 0.000 0.963 162 D CA 0.891 54.887 54.000 -0.007 0.000 0.864 162 D CB 0.159 40.982 40.800 0.039 0.000 0.936 162 D HN 0.372 nan 8.370 nan 0.000 0.505 163 V N 0.574 120.450 119.914 -0.063 0.000 3.541 163 V HA 0.012 4.107 4.120 -0.043 0.000 0.267 163 V C 2.018 177.985 176.094 -0.212 0.000 1.213 163 V CA 0.323 62.563 62.300 -0.100 0.000 1.149 163 V CB -0.118 31.664 31.823 -0.068 0.000 0.822 163 V HN 0.130 nan 8.190 nan 0.000 0.462 164 L N -0.549 120.507 121.223 -0.279 0.000 2.141 164 L HA -0.112 4.202 4.340 -0.043 0.000 0.209 164 L C 2.202 178.954 176.870 -0.196 0.000 1.094 164 L CA 1.402 56.041 54.840 -0.336 0.000 0.763 164 L CB -0.673 41.151 42.059 -0.391 0.000 0.908 164 L HN 0.300 nan 8.230 nan 0.000 0.437 165 D N -0.075 120.247 120.400 -0.130 0.000 2.221 165 D HA -0.152 4.462 4.640 -0.043 0.000 0.204 165 D C 2.260 178.513 176.300 -0.077 0.000 0.982 165 D CA 1.676 55.625 54.000 -0.085 0.000 0.857 165 D CB 0.079 40.844 40.800 -0.058 0.000 0.934 165 D HN 0.378 nan 8.370 nan 0.000 0.475 166 S N -0.082 115.565 115.700 -0.089 0.000 2.558 166 S HA 0.006 4.450 4.470 -0.043 0.000 0.217 166 S C 1.338 175.889 174.600 -0.082 0.000 0.975 166 S CA -0.299 57.859 58.200 -0.071 0.000 0.912 166 S CB -0.351 62.815 63.200 -0.058 0.000 0.776 166 S HN 0.401 nan 8.310 nan 0.000 0.526 167 I N -2.192 118.310 120.570 -0.113 0.000 3.083 167 I HA 0.512 4.656 4.170 -0.043 0.000 0.336 167 I C 0.945 177.010 176.117 -0.087 0.000 1.497 167 I CA -0.768 60.468 61.300 -0.105 0.000 0.936 167 I CB 0.513 38.427 38.000 -0.144 0.000 1.671 167 I HN -0.053 nan 8.210 nan 0.000 0.535 168 K N 1.712 122.072 120.400 -0.065 0.000 2.057 168 K HA -0.049 4.245 4.320 -0.043 0.000 0.207 168 K C 0.769 177.356 176.600 -0.022 0.000 1.049 168 K CA 1.908 58.167 56.287 -0.046 0.000 0.931 168 K CB 0.090 32.570 32.500 -0.034 0.000 0.714 168 K HN 0.698 nan 8.250 nan 0.000 0.440 169 T N -1.445 113.099 114.554 -0.018 0.000 2.940 169 T HA 0.242 4.566 4.350 -0.043 0.000 0.288 169 T C -0.620 174.076 174.700 -0.006 0.000 1.033 169 T CA -1.095 61.003 62.100 -0.003 0.000 1.033 169 T CB 1.857 70.724 68.868 -0.002 0.000 1.079 169 T HN 0.094 nan 8.240 nan 0.000 0.496 170 K N 0.295 120.695 120.400 -0.001 0.000 2.491 170 K HA 0.293 4.587 4.320 -0.043 0.000 0.279 170 K C 1.411 177.995 176.600 -0.028 0.000 1.026 170 K CA 1.343 57.618 56.287 -0.020 0.000 1.070 170 K CB -0.683 31.795 32.500 -0.036 0.000 0.887 170 K HN 1.136 nan 8.250 nan 0.000 0.481 171 G N 3.162 111.942 108.800 -0.032 0.000 2.217 171 G HA2 -0.256 3.678 3.960 -0.043 0.000 0.246 171 G HA3 -0.256 3.678 3.960 -0.043 0.000 0.246 171 G C -0.265 174.618 174.900 -0.029 0.000 0.990 171 G CA 0.072 45.152 45.100 -0.032 0.000 0.627 171 G HN 0.599 nan 8.290 nan 0.000 0.522 172 K N 1.268 121.650 120.400 -0.029 0.000 2.218 172 K HA 0.557 4.852 4.320 -0.043 0.000 0.276 172 K C 0.399 176.972 176.600 -0.044 0.000 1.022 172 K CA 0.531 56.797 56.287 -0.035 0.000 0.946 172 K CB 1.296 33.773 32.500 -0.038 0.000 1.000 172 K HN 0.527 nan 8.250 nan 0.000 0.468 173 S N 0.141 115.813 115.700 -0.046 0.000 2.661 173 S HA 0.851 5.295 4.470 -0.043 0.000 0.285 173 S C -1.250 173.320 174.600 -0.051 0.000 1.138 173 S CA -1.016 57.151 58.200 -0.055 0.000 0.855 173 S CB 2.144 65.317 63.200 -0.045 0.000 1.136 173 S HN 0.657 nan 8.310 nan 0.000 0.484 174 A N 0.733 123.521 122.820 -0.053 0.000 2.549 174 A HA 0.679 4.973 4.320 -0.043 0.000 0.297 174 A C -1.337 176.256 177.584 0.015 0.000 1.061 174 A CA -0.824 51.200 52.037 -0.023 0.000 0.690 174 A CB 0.881 19.865 19.000 -0.026 0.000 1.287 174 A HN 0.791 nan 8.150 nan 0.000 0.402 175 D N 0.248 120.667 120.400 0.032 0.000 2.525 175 D HA 0.240 4.855 4.640 -0.043 0.000 0.235 175 D C -1.011 175.382 176.300 0.155 0.000 1.137 175 D CA 1.474 55.507 54.000 0.054 0.000 0.868 175 D CB 0.398 41.212 40.800 0.022 0.000 1.180 175 D HN 0.358 nan 8.370 nan 0.000 0.465 176 F N 1.481 121.379 119.950 -0.087 0.000 2.664 176 F HA 0.053 4.561 4.527 -0.032 0.000 0.353 176 F C -0.053 175.704 175.800 -0.072 0.000 1.498 176 F CA -0.503 57.442 58.000 -0.092 0.000 1.109 176 F CB 0.318 39.223 39.000 -0.158 0.000 1.728 176 F HN 0.080 nan 8.300 nan 0.000 0.580 177 T N -1.533 112.928 114.554 -0.155 0.000 2.899 177 T HA 0.272 4.596 4.350 -0.043 0.000 0.284 177 T C 0.605 175.203 174.700 -0.171 0.000 1.004 177 T CA -0.374 61.647 62.100 -0.132 0.000 1.043 177 T CB 1.140 69.967 68.868 -0.069 0.000 1.013 177 T HN 0.396 nan 8.240 nan 0.000 0.518 178 N N -0.696 117.953 118.700 -0.085 0.000 2.747 178 N HA -0.176 4.538 4.740 -0.043 0.000 0.249 178 N C -0.886 174.594 175.510 -0.050 0.000 1.107 178 N CA 0.418 53.435 53.050 -0.054 0.000 0.707 178 N CB -1.526 36.925 38.487 -0.060 0.000 1.054 178 N HN 0.732 nan 8.380 nan 0.000 0.555 179 F N 1.905 121.753 119.950 -0.169 0.000 2.411 179 F HA 0.309 4.815 4.527 -0.035 0.000 0.350 179 F C 0.396 176.285 175.800 0.149 0.000 1.114 179 F CA -0.924 57.033 58.000 -0.073 0.000 1.135 179 F CB 0.808 39.747 39.000 -0.102 0.000 1.120 179 F HN -0.125 nan 8.300 nan 0.000 0.495 180 D N 8.601 128.554 120.400 -0.745 0.000 2.396 180 D HA 0.270 4.884 4.640 -0.043 0.000 0.225 180 D C -1.784 174.233 176.300 -0.471 0.000 1.121 180 D CA -2.512 51.255 54.000 -0.388 0.000 0.853 180 D CB 1.512 42.160 40.800 -0.254 0.000 1.043 180 D HN 0.289 nan 8.370 nan 0.000 0.500 181 P HA -0.056 nan 4.420 nan 0.000 0.230 181 P C 0.997 178.359 177.300 0.103 0.000 1.158 181 P CA 0.327 63.510 63.100 0.139 0.000 0.769 181 P CB 0.416 32.190 31.700 0.124 0.000 0.807 182 R N -0.082 120.481 120.500 0.106 0.000 2.193 182 R HA -0.020 4.295 4.340 -0.043 0.000 0.229 182 R C 2.427 178.745 176.300 0.029 0.000 1.110 182 R CA 1.273 57.432 56.100 0.099 0.000 0.988 182 R CB -1.023 29.317 30.300 0.067 0.000 0.871 182 R HN 0.234 nan 8.270 nan 0.000 0.458 183 G N 0.301 109.089 108.800 -0.019 0.000 2.776 183 G HA2 -0.091 3.844 3.960 -0.043 0.000 0.209 183 G HA3 -0.091 3.844 3.960 -0.043 0.000 0.209 183 G C 1.106 176.048 174.900 0.070 0.000 1.145 183 G CA 0.113 45.215 45.100 0.004 0.000 0.791 183 G HN 0.183 nan 8.290 nan 0.000 0.530 184 L N -0.031 121.240 121.223 0.080 0.000 2.640 184 L HA 0.389 4.703 4.340 -0.043 0.000 0.230 184 L C 0.490 177.393 176.870 0.055 0.000 1.123 184 L CA -0.195 54.701 54.840 0.094 0.000 0.900 184 L CB 0.114 42.203 42.059 0.050 0.000 1.146 184 L HN 0.065 nan 8.230 nan 0.000 0.484 185 L N 1.107 122.353 121.223 0.038 0.000 2.379 185 L HA 0.405 4.720 4.340 -0.043 0.000 0.269 185 L C -1.921 174.955 176.870 0.011 0.000 1.084 185 L CA -1.828 53.021 54.840 0.015 0.000 0.802 185 L CB 0.612 42.668 42.059 -0.006 0.000 1.175 185 L HN -0.161 nan 8.230 nan 0.000 0.448 186 P HA 0.165 nan 4.420 nan 0.000 0.279 186 P C -0.089 177.199 177.300 -0.020 0.000 1.282 186 P CA -0.442 62.656 63.100 -0.004 0.000 0.788 186 P CB 1.015 32.710 31.700 -0.009 0.000 1.139 187 E N -0.660 119.526 120.200 -0.023 0.000 2.047 187 E HA -0.063 4.261 4.350 -0.043 0.000 0.191 187 E C 0.846 177.419 176.600 -0.045 0.000 0.987 187 E CA 1.041 57.422 56.400 -0.031 0.000 0.799 187 E CB -0.196 29.485 29.700 -0.030 0.000 0.752 187 E HN 0.315 nan 8.360 nan 0.000 0.449 188 S N -0.153 115.512 115.700 -0.058 0.000 2.554 188 S HA 0.230 4.674 4.470 -0.043 0.000 0.278 188 S C 0.441 174.998 174.600 -0.070 0.000 1.242 188 S CA -0.522 57.631 58.200 -0.077 0.000 1.051 188 S CB 0.654 63.781 63.200 -0.122 0.000 0.986 188 S HN 0.144 nan 8.310 nan 0.000 0.502 189 L N 2.792 123.985 121.223 -0.050 0.000 2.741 189 L HA 0.279 4.593 4.340 -0.043 0.000 0.237 189 L C -0.125 176.783 176.870 0.063 0.000 1.178 189 L CA -0.293 54.545 54.840 -0.003 0.000 0.973 189 L CB -0.115 41.945 42.059 0.002 0.000 1.255 189 L HN 0.534 nan 8.230 nan 0.000 0.498 190 D N 1.474 121.837 120.400 -0.062 0.000 2.525 190 D HA 0.103 4.717 4.640 -0.043 0.000 0.235 190 D C -0.427 175.795 176.300 -0.130 0.000 1.137 190 D CA 0.950 54.846 54.000 -0.173 0.000 0.868 190 D CB 0.428 40.903 40.800 -0.543 0.000 1.180 190 D HN 0.161 nan 8.370 nan 0.000 0.465 191 Y N -0.864 119.387 120.300 -0.082 0.000 2.638 191 Y HA 0.615 5.140 4.550 -0.042 0.000 0.335 191 Y C -1.498 174.383 175.900 -0.032 0.000 1.155 191 Y CA -1.480 56.569 58.100 -0.086 0.000 1.046 191 Y CB 0.972 39.431 38.460 -0.002 0.000 1.303 191 Y HN 0.223 nan 8.280 nan 0.000 0.460 192 W N 0.923 122.480 121.300 0.429 0.000 2.627 192 W HA 0.641 5.275 4.660 -0.044 0.000 0.339 192 W C -0.709 176.061 176.519 0.419 0.000 1.058 192 W CA -0.763 56.778 57.345 0.327 0.000 1.223 192 W CB 2.275 31.896 29.460 0.268 0.000 1.389 192 W HN 0.732 nan 8.180 nan 0.000 0.541 193 T N 2.247 117.152 114.554 0.586 0.000 2.916 193 T HA 0.657 4.981 4.350 -0.043 0.000 0.305 193 T C -1.688 173.269 174.700 0.428 0.000 1.119 193 T CA -0.227 62.134 62.100 0.435 0.000 1.008 193 T CB 1.423 70.496 68.868 0.342 0.000 1.129 193 T HN 0.342 nan 8.240 nan 0.000 0.480 194 Y N 1.806 122.240 120.300 0.222 0.000 2.677 194 Y HA 0.777 5.301 4.550 -0.044 0.000 0.334 194 Y C -3.285 172.743 175.900 0.213 0.000 1.196 194 Y CA -2.491 55.719 58.100 0.183 0.000 1.059 194 Y CB 0.664 39.218 38.460 0.157 0.000 1.315 194 Y HN 0.399 nan 8.280 nan 0.000 0.455 195 P HA 0.523 nan 4.420 nan 0.000 0.293 195 P C -0.507 176.876 177.300 0.138 0.000 1.300 195 P CA 0.344 63.473 63.100 0.048 0.000 0.792 195 P CB 1.940 33.705 31.700 0.109 0.000 0.925 196 G N 1.759 110.638 108.800 0.132 0.000 3.039 196 G HA2 0.645 4.579 3.960 -0.043 0.000 0.202 196 G HA3 0.645 4.579 3.960 -0.043 0.000 0.202 196 G C -0.989 174.087 174.900 0.293 0.000 1.151 196 G CA -0.363 44.933 45.100 0.326 0.000 0.836 196 G HN 0.645 nan 8.290 nan 0.000 0.598 197 S N -1.331 114.620 115.700 0.417 0.000 2.697 197 S HA 0.705 5.150 4.470 -0.043 0.000 0.289 197 S C -0.470 174.360 174.600 0.383 0.000 1.149 197 S CA -0.759 57.610 58.200 0.281 0.000 0.850 197 S CB 1.110 64.420 63.200 0.184 0.000 1.151 197 S HN 0.644 nan 8.310 nan 0.000 0.491 198 L N 1.606 122.952 121.223 0.206 0.000 2.506 198 L HA 0.201 4.515 4.340 -0.043 0.000 0.281 198 L C 1.800 178.791 176.870 0.200 0.000 1.228 198 L CA 0.203 55.167 54.840 0.207 0.000 0.850 198 L CB 0.363 42.461 42.059 0.065 0.000 1.110 198 L HN 1.097 nan 8.230 nan 0.000 0.496 199 T N -3.380 111.329 114.554 0.259 0.000 3.086 199 T HA 0.064 4.389 4.350 -0.043 0.000 0.250 199 T C 0.570 175.348 174.700 0.129 0.000 1.074 199 T CA 0.165 62.389 62.100 0.206 0.000 0.988 199 T CB -0.202 68.794 68.868 0.214 0.000 0.988 199 T HN 0.745 nan 8.240 nan 0.000 0.530 200 T N -0.974 113.507 114.554 -0.122 0.000 2.924 200 T HA 0.640 4.964 4.350 -0.043 0.000 0.291 200 T C -3.346 170.696 174.700 -1.095 0.000 1.045 200 T CA -2.514 59.148 62.100 -0.731 0.000 1.015 200 T CB 1.616 70.123 68.868 -0.601 0.000 1.103 200 T HN -0.224 nan 8.240 nan 0.000 0.496 201 P HA 0.102 nan 4.420 nan 0.000 0.263 201 P C -1.784 174.832 177.300 -1.140 0.000 1.175 201 P CA -0.874 61.010 63.100 -2.027 0.000 0.761 201 P CB 0.110 29.770 31.700 -3.400 0.000 0.794 202 P HA 0.100 nan 4.420 nan 0.000 0.253 202 P C 0.202 177.297 177.300 -0.341 0.000 1.260 202 P CA 0.184 62.947 63.100 -0.560 0.000 0.800 202 P CB 0.024 31.673 31.700 -0.085 0.000 1.162 203 L N -2.732 118.284 121.223 -0.346 0.000 4.040 203 L HA -0.202 4.112 4.340 -0.043 0.000 0.410 203 L C 0.291 177.140 176.870 -0.035 0.000 1.187 203 L CA 0.082 54.828 54.840 -0.158 0.000 0.956 203 L CB -2.239 39.740 42.059 -0.133 0.000 2.022 203 L HN 0.081 nan 8.230 nan 0.000 0.897 204 L N 0.527 121.729 121.223 -0.034 0.000 2.456 204 L HA 0.136 4.450 4.340 -0.043 0.000 0.272 204 L C 1.232 178.113 176.870 0.019 0.000 1.189 204 L CA 0.402 55.237 54.840 -0.008 0.000 0.846 204 L CB 0.453 42.493 42.059 -0.031 0.000 1.111 204 L HN 0.156 nan 8.230 nan 0.000 0.475 208 T N 4.058 118.452 114.554 -0.267 0.000 2.723 208 T HA 0.335 4.659 4.350 -0.043 0.000 0.297 208 T C -0.443 173.998 174.700 -0.433 0.000 0.925 208 T CA 0.123 62.057 62.100 -0.276 0.000 1.030 208 T CB 0.197 68.914 68.868 -0.252 0.000 0.905 208 T HN 0.500 nan 8.240 nan 0.000 0.502 209 W N 3.547 124.617 121.300 -0.383 0.000 2.315 209 W HA 0.554 5.186 4.660 -0.047 0.000 0.316 209 W C 0.016 176.392 176.519 -0.239 0.000 1.211 209 W CA -0.756 56.372 57.345 -0.362 0.000 1.201 209 W CB 0.548 29.647 29.460 -0.603 0.000 1.184 209 W HN 0.459 nan 8.180 nan 0.000 0.544 210 I N 4.592 125.179 120.570 0.029 0.000 2.448 210 I HA 0.213 4.357 4.170 -0.043 0.000 0.281 210 I C -0.867 175.306 176.117 0.094 0.000 1.027 210 I CA -0.864 60.422 61.300 -0.024 0.000 1.111 210 I CB 0.975 38.780 38.000 -0.324 0.000 1.236 210 I HN -0.084 nan 8.210 nan 0.000 0.452 211 V N 7.006 127.057 119.914 0.227 0.000 2.357 211 V HA 0.373 4.468 4.120 -0.043 0.000 0.284 211 V C 0.360 176.603 176.094 0.248 0.000 1.018 211 V CA -0.606 61.794 62.300 0.166 0.000 0.841 211 V CB 1.607 33.501 31.823 0.119 0.000 0.991 211 V HN 0.502 nan 8.190 nan 0.000 0.437 212 L N 4.157 125.428 121.223 0.080 0.000 2.456 212 L HA 0.235 4.549 4.340 -0.043 0.000 0.272 212 L C 1.672 178.596 176.870 0.089 0.000 1.189 212 L CA 0.027 54.899 54.840 0.053 0.000 0.846 212 L CB 0.467 42.521 42.059 -0.008 0.000 1.111 212 L HN 0.698 nan 8.230 nan 0.000 0.475 213 K N 2.108 122.407 120.400 -0.168 0.000 2.103 213 K HA -0.082 4.213 4.320 -0.043 0.000 0.204 213 K C 0.695 177.301 176.600 0.009 0.000 1.052 213 K CA 0.850 56.991 56.287 -0.244 0.000 0.945 213 K CB 0.229 32.212 32.500 -0.862 0.000 0.722 213 K HN 0.611 nan 8.250 nan 0.000 0.443 214 E N 2.408 122.572 120.200 -0.060 0.000 2.223 214 E HA 0.133 4.457 4.350 -0.043 0.000 0.282 214 E C -2.361 174.263 176.600 0.040 0.000 1.046 214 E CA -2.687 53.704 56.400 -0.015 0.000 0.857 214 E CB 0.910 30.575 29.700 -0.059 0.000 1.055 214 E HN 0.135 nan 8.360 nan 0.000 0.409 215 P HA 0.105 nan 4.420 nan 0.000 0.276 215 P C -0.155 177.177 177.300 0.052 0.000 1.244 215 P CA -0.213 62.910 63.100 0.038 0.000 0.801 215 P CB 0.700 32.401 31.700 0.002 0.000 1.006 216 I N -2.086 118.522 120.570 0.064 0.000 2.577 216 I HA 0.497 4.641 4.170 -0.043 0.000 0.300 216 I C 0.180 176.344 176.117 0.078 0.000 0.990 216 I CA -0.653 60.687 61.300 0.068 0.000 1.283 216 I CB 1.437 39.485 38.000 0.080 0.000 1.411 216 I HN 0.152 nan 8.210 nan 0.000 0.515 217 S N 4.267 120.003 115.700 0.061 0.000 2.480 217 S HA 0.685 5.129 4.470 -0.043 0.000 0.286 217 S C -0.411 174.209 174.600 0.032 0.000 1.180 217 S CA -0.559 57.672 58.200 0.051 0.000 1.075 217 S CB 1.021 64.245 63.200 0.041 0.000 0.996 217 S HN 0.742 nan 8.310 nan 0.000 0.487 218 V N 2.642 122.560 119.914 0.008 0.000 2.960 218 V HA 0.901 4.995 4.120 -0.043 0.000 0.315 218 V C 0.046 176.106 176.094 -0.057 0.000 1.087 218 V CA -0.840 61.436 62.300 -0.040 0.000 0.982 218 V CB 1.417 33.175 31.823 -0.109 0.000 1.039 218 V HN 0.946 nan 8.190 nan 0.000 0.437 219 S N 1.271 116.926 115.700 -0.074 0.000 2.652 219 S HA 0.317 4.761 4.470 -0.043 0.000 0.270 219 S C 1.433 175.976 174.600 -0.096 0.000 1.243 219 S CA 0.138 58.299 58.200 -0.064 0.000 0.999 219 S CB 1.193 64.363 63.200 -0.050 0.000 0.973 219 S HN 1.923 nan 8.310 nan 0.000 0.544 220 S N 1.115 116.774 115.700 -0.068 0.000 2.374 220 S HA -0.226 4.219 4.470 -0.043 0.000 0.227 220 S C 1.346 175.891 174.600 -0.092 0.000 1.037 220 S CA 1.530 59.687 58.200 -0.071 0.000 1.024 220 S CB -0.959 62.217 63.200 -0.040 0.000 0.861 220 S HN 0.804 nan 8.310 nan 0.000 0.456 221 E N 1.621 121.774 120.200 -0.078 0.000 2.110 221 E HA -0.087 4.237 4.350 -0.043 0.000 0.193 221 E C 2.402 178.930 176.600 -0.120 0.000 0.988 221 E CA 1.399 57.753 56.400 -0.078 0.000 0.804 221 E CB -0.380 29.288 29.700 -0.052 0.000 0.745 221 E HN 0.712 nan 8.360 nan 0.000 0.458 222 Q N -0.052 119.651 119.800 -0.160 0.000 2.020 222 Q HA -0.114 4.200 4.340 -0.043 0.000 0.202 222 Q C 2.350 178.078 176.000 -0.453 0.000 0.982 222 Q CA 1.444 57.097 55.803 -0.249 0.000 0.838 222 Q CB -0.262 28.331 28.738 -0.242 0.000 0.899 222 Q HN 0.215 nan 8.270 nan 0.000 0.423 223 V N 0.841 120.462 119.914 -0.487 0.000 2.548 223 V HA -0.179 3.915 4.120 -0.043 0.000 0.249 223 V C 1.966 177.861 176.094 -0.331 0.000 1.055 223 V CA 1.128 63.045 62.300 -0.637 0.000 1.065 223 V CB -0.230 31.334 31.823 -0.432 0.000 0.681 223 V HN 0.333 nan 8.190 nan 0.000 0.462 224 L N -0.331 120.784 121.223 -0.180 0.000 2.127 224 L HA -0.217 4.097 4.340 -0.043 0.000 0.211 224 L C 2.590 179.422 176.870 -0.063 0.000 1.089 224 L CA 1.878 56.670 54.840 -0.080 0.000 0.757 224 L CB -0.518 41.510 42.059 -0.051 0.000 0.899 224 L HN 0.292 nan 8.230 nan 0.000 0.434 225 K N -0.977 119.368 120.400 -0.093 0.000 2.155 225 K HA -0.098 4.196 4.320 -0.043 0.000 0.203 225 K C 2.043 178.639 176.600 -0.007 0.000 1.052 225 K CA 0.868 57.125 56.287 -0.049 0.000 0.948 225 K CB -0.093 32.373 32.500 -0.056 0.000 0.728 225 K HN 0.069 nan 8.250 nan 0.000 0.448 226 F N 1.682 121.405 119.950 -0.379 0.000 2.126 226 F HA -0.153 4.356 4.527 -0.030 0.000 0.299 226 F C 1.953 177.589 175.800 -0.273 0.000 1.096 226 F CA 1.270 58.892 58.000 -0.629 0.000 1.255 226 F CB -0.608 37.564 39.000 -1.380 0.000 0.997 226 F HN -0.043 nan 8.300 nan 0.000 0.479 227 R N 0.129 120.682 120.500 0.089 0.000 2.339 227 R HA -0.051 4.263 4.340 -0.043 0.000 0.199 227 R C 1.613 177.998 176.300 0.142 0.000 1.018 227 R CA 0.434 56.681 56.100 0.245 0.000 1.036 227 R CB -0.198 30.223 30.300 0.202 0.000 0.899 227 R HN 0.303 nan 8.270 nan 0.000 0.473 228 K N 0.303 120.746 120.400 0.072 0.000 2.379 228 K HA 0.119 4.413 4.320 -0.043 0.000 0.194 228 K C 0.512 177.128 176.600 0.026 0.000 1.031 228 K CA 0.049 56.358 56.287 0.036 0.000 1.037 228 K CB 0.269 32.771 32.500 0.004 0.000 0.824 228 K HN 0.064 nan 8.250 nan 0.000 0.516 229 L N 1.474 122.725 121.223 0.045 0.000 2.479 229 L HA -0.031 4.284 4.340 -0.043 0.000 0.270 229 L C 0.162 177.029 176.870 -0.004 0.000 1.236 229 L CA 0.343 55.203 54.840 0.032 0.000 0.823 229 L CB 0.172 42.299 42.059 0.113 0.000 1.098 229 L HN 0.169 nan 8.230 nan 0.000 0.500 230 N N -0.361 118.327 118.700 -0.021 0.000 2.284 230 N HA 0.254 4.968 4.740 -0.043 0.000 0.300 230 N C -0.049 175.455 175.510 -0.010 0.000 1.047 230 N CA -0.688 52.347 53.050 -0.026 0.000 0.821 230 N CB 1.614 40.114 38.487 0.021 0.000 1.337 230 N HN 0.349 nan 8.380 nan 0.000 0.482 231 F N 0.555 120.531 119.950 0.044 0.000 2.259 231 F HA -0.061 4.418 4.527 -0.080 0.000 0.298 231 F C 1.679 177.458 175.800 -0.035 0.000 1.088 231 F CA 0.306 58.305 58.000 -0.002 0.000 1.358 231 F CB -0.281 38.727 39.000 0.013 0.000 1.040 231 F HN 0.486 nan 8.300 nan 0.000 0.505 232 N N 0.887 119.695 118.700 0.180 0.000 2.399 232 N HA 0.153 4.867 4.740 -0.043 0.000 0.250 232 N C 0.521 176.057 175.510 0.044 0.000 1.272 232 N CA 0.281 53.383 53.050 0.087 0.000 0.928 232 N CB 0.688 39.222 38.487 0.078 0.000 1.158 232 N HN 0.104 nan 8.380 nan 0.000 0.463 233 G N -0.659 108.153 108.800 0.020 0.000 2.599 233 G HA2 0.083 4.017 3.960 -0.043 0.000 0.264 233 G HA3 0.083 4.017 3.960 -0.043 0.000 0.264 233 G C -0.315 174.590 174.900 0.008 0.000 1.200 233 G CA -0.548 44.555 45.100 0.006 0.000 0.896 233 G HN 0.770 nan 8.290 nan 0.000 0.536 234 E N -0.584 119.617 120.200 0.001 0.000 2.452 234 E HA 0.292 4.616 4.350 -0.043 0.000 0.261 234 E C 1.404 178.005 176.600 0.002 0.000 0.987 234 E CA 0.930 57.330 56.400 0.000 0.000 0.926 234 E CB -0.004 29.693 29.700 -0.005 0.000 0.934 234 E HN 1.073 nan 8.360 nan 0.000 0.452 235 G N 3.402 112.204 108.800 0.004 0.000 2.184 235 G HA2 -0.305 3.629 3.960 -0.043 0.000 0.264 235 G HA3 -0.305 3.629 3.960 -0.043 0.000 0.264 235 G C -0.030 174.875 174.900 0.008 0.000 0.975 235 G CA 0.566 45.669 45.100 0.005 0.000 0.642 235 G HN 0.604 nan 8.290 nan 0.000 0.536 236 E N 0.683 120.890 120.200 0.012 0.000 2.250 236 E HA 0.485 4.809 4.350 -0.043 0.000 0.265 236 E C -2.376 174.238 176.600 0.023 0.000 1.033 236 E CA -2.083 54.327 56.400 0.016 0.000 0.888 236 E CB 0.859 30.570 29.700 0.018 0.000 1.151 236 E HN 0.102 nan 8.360 nan 0.000 0.412 237 P HA -0.048 nan 4.420 nan 0.000 0.265 237 P C -0.838 176.490 177.300 0.046 0.000 1.193 237 P CA 0.234 63.353 63.100 0.032 0.000 0.765 237 P CB 0.399 32.117 31.700 0.030 0.000 0.823 238 E N 2.460 122.688 120.200 0.047 0.000 2.324 238 E HA 0.035 4.359 4.350 -0.043 0.000 0.271 238 E C -0.602 176.048 176.600 0.084 0.000 1.028 238 E CA -0.062 56.373 56.400 0.058 0.000 0.890 238 E CB 0.303 30.030 29.700 0.047 0.000 1.004 238 E HN 0.361 nan 8.360 nan 0.000 0.431 239 E N 4.816 125.086 120.200 0.117 0.000 2.267 239 E HA 0.209 4.533 4.350 -0.043 0.000 0.248 239 E C -0.677 176.022 176.600 0.165 0.000 0.899 239 E CA -0.415 56.096 56.400 0.186 0.000 0.764 239 E CB 1.140 31.000 29.700 0.266 0.000 1.227 239 E HN 0.497 nan 8.360 nan 0.000 0.421 240 L N 2.889 124.174 121.223 0.103 0.000 2.525 240 L HA 0.093 4.407 4.340 -0.043 0.000 0.278 240 L C 0.697 177.432 176.870 -0.226 0.000 1.218 240 L CA 0.390 55.233 54.840 0.005 0.000 0.878 240 L CB 0.235 42.329 42.059 0.057 0.000 1.127 240 L HN 0.529 nan 8.230 nan 0.000 0.492 241 M N 6.119 125.442 119.600 -0.462 0.000 2.557 241 M HA 0.333 4.787 4.480 -0.043 0.000 0.328 241 M C -0.806 175.259 176.300 -0.392 0.000 1.423 241 M CA -0.318 54.324 55.300 -1.097 0.000 1.418 241 M CB -0.147 32.069 32.600 -0.640 0.000 1.381 241 M HN 0.455 nan 8.290 nan 0.000 0.467 242 V N 0.888 120.586 119.914 -0.359 0.000 3.114 242 V HA 0.569 4.664 4.120 -0.043 0.000 0.308 242 V C -0.427 175.655 176.094 -0.021 0.000 1.168 242 V CA -0.928 61.330 62.300 -0.069 0.000 1.015 242 V CB 1.960 33.877 31.823 0.157 0.000 1.050 242 V HN 0.738 nan 8.190 nan 0.000 0.433 243 D N 2.106 122.526 120.400 0.034 0.000 2.723 243 D HA -0.152 4.462 4.640 -0.043 0.000 0.236 243 D C 0.288 176.425 176.300 -0.271 0.000 1.138 243 D CA 1.363 55.427 54.000 0.107 0.000 0.676 243 D CB -0.922 39.948 40.800 0.116 0.000 1.069 243 D HN 1.077 nan 8.370 nan 0.000 0.430 244 N N 0.364 118.823 118.700 -0.402 0.000 2.802 244 N HA 0.048 4.763 4.740 -0.043 0.000 0.288 244 N C -0.103 175.087 175.510 -0.534 0.000 1.268 244 N CA -0.535 51.883 53.050 -1.053 0.000 1.035 244 N CB -0.464 37.586 38.487 -0.729 0.000 1.353 244 N HN 0.435 nan 8.380 nan 0.000 0.522 245 W N -0.540 120.608 121.300 -0.253 0.000 2.736 245 W HA 0.535 5.168 4.660 -0.045 0.000 0.335 245 W C -0.462 176.198 176.519 0.235 0.000 1.059 245 W CA -1.117 56.279 57.345 0.084 0.000 1.226 245 W CB 0.688 30.191 29.460 0.071 0.000 1.416 245 W HN -0.142 nan 8.180 nan 0.000 0.505 246 R N 4.117 124.864 120.500 0.411 0.000 2.357 246 R HA 0.375 4.689 4.340 -0.043 0.000 0.296 246 R C -2.066 174.389 176.300 0.258 0.000 1.052 246 R CA -1.398 54.818 56.100 0.193 0.000 0.988 246 R CB 1.226 31.660 30.300 0.222 0.000 1.025 246 R HN 0.173 nan 8.270 nan 0.000 0.469 247 P HA 0.078 nan 4.420 nan 0.000 0.274 247 P C -1.005 176.342 177.300 0.078 0.000 1.256 247 P CA -0.363 62.886 63.100 0.248 0.000 0.795 247 P CB 0.545 32.327 31.700 0.136 0.000 1.038 248 A N 1.656 124.505 122.820 0.050 0.000 2.531 248 A HA 0.125 4.419 4.320 -0.043 0.000 0.236 248 A C 0.444 178.004 177.584 -0.041 0.000 1.062 248 A CA 0.271 52.286 52.037 -0.037 0.000 0.760 248 A CB -0.470 18.503 19.000 -0.045 0.000 0.995 248 A HN 0.430 nan 8.150 nan 0.000 0.501 249 Q N 0.792 120.556 119.800 -0.061 0.000 2.297 249 Q HA 0.483 4.797 4.340 -0.043 0.000 0.269 249 Q C -2.534 173.437 176.000 -0.049 0.000 1.051 249 Q CA -2.093 53.684 55.803 -0.044 0.000 0.869 249 Q CB 0.286 29.012 28.738 -0.021 0.000 1.346 249 Q HN 0.475 nan 8.270 nan 0.000 0.457 250 P HA -0.013 nan 4.420 nan 0.000 0.264 250 P C 0.538 177.819 177.300 -0.032 0.000 1.193 250 P CA -0.076 63.003 63.100 -0.034 0.000 0.763 250 P CB 0.481 32.167 31.700 -0.024 0.000 0.810 251 L N 3.990 125.184 121.223 -0.048 0.000 2.141 251 L HA -0.115 4.199 4.340 -0.043 0.000 0.209 251 L C 1.032 177.896 176.870 -0.009 0.000 1.094 251 L CA 1.582 56.392 54.840 -0.050 0.000 0.763 251 L CB -0.742 41.273 42.059 -0.074 0.000 0.908 251 L HN 0.433 nan 8.230 nan 0.000 0.437 252 K N -0.994 119.403 120.400 -0.005 0.000 1.987 252 K HA -0.385 3.909 4.320 -0.043 0.000 0.206 252 K C 0.501 177.111 176.600 0.016 0.000 1.587 252 K CA 1.583 57.876 56.287 0.009 0.000 0.589 252 K CB -1.342 31.171 32.500 0.020 0.000 0.682 252 K HN 0.405 nan 8.250 nan 0.000 0.876 253 N N 2.284 121.001 118.700 0.028 0.000 3.303 253 N HA 0.040 4.754 4.740 -0.043 0.000 0.304 253 N C -0.884 174.655 175.510 0.047 0.000 1.302 253 N CA 0.074 53.143 53.050 0.032 0.000 1.213 253 N CB 0.120 38.625 38.487 0.031 0.000 1.481 253 N HN 0.169 nan 8.380 nan 0.000 0.546 254 R N 0.705 121.234 120.500 0.047 0.000 2.795 254 R HA 0.267 4.581 4.340 -0.043 0.000 0.275 254 R C -1.215 175.116 176.300 0.053 0.000 0.981 254 R CA -0.789 55.354 56.100 0.072 0.000 0.917 254 R CB 1.850 32.218 30.300 0.113 0.000 1.202 254 R HN 0.205 nan 8.270 nan 0.000 0.469 255 Q N 1.770 121.616 119.800 0.077 0.000 2.337 255 Q HA 0.451 4.766 4.340 -0.043 0.000 0.266 255 Q C -1.230 174.835 176.000 0.108 0.000 1.023 255 Q CA -0.439 55.403 55.803 0.065 0.000 0.829 255 Q CB 1.556 30.326 28.738 0.055 0.000 1.306 255 Q HN 0.525 nan 8.270 nan 0.000 0.449 256 I N 3.923 124.542 120.570 0.082 0.000 2.342 256 I HA 0.347 4.491 4.170 -0.043 0.000 0.291 256 I C 0.009 176.217 176.117 0.151 0.000 1.010 256 I CA -0.806 60.579 61.300 0.142 0.000 1.308 256 I CB 0.901 38.926 38.000 0.042 0.000 1.400 256 I HN 0.305 nan 8.210 nan 0.000 0.488 257 K N 4.951 125.468 120.400 0.196 0.000 2.156 257 K HA 0.740 5.034 4.320 -0.043 0.000 0.254 257 K C -0.620 176.069 176.600 0.148 0.000 0.950 257 K CA -0.619 55.740 56.287 0.120 0.000 0.849 257 K CB 2.278 34.821 32.500 0.071 0.000 1.100 257 K HN 0.671 nan 8.250 nan 0.000 0.434 258 A N 0.765 123.574 122.820 -0.019 0.000 2.324 258 A HA 0.341 4.635 4.320 -0.043 0.000 0.330 258 A C 0.834 178.191 177.584 -0.379 0.000 1.165 258 A CA -0.413 51.454 52.037 -0.283 0.000 0.813 258 A CB 0.699 19.317 19.000 -0.637 0.000 1.197 258 A HN 0.724 nan 8.150 nan 0.000 0.484 259 S N 0.661 116.041 115.700 -0.534 0.000 2.593 259 S HA 0.301 4.745 4.470 -0.043 0.000 0.217 259 S C 0.081 174.693 174.600 0.020 0.000 0.966 259 S CA 0.218 58.165 58.200 -0.422 0.000 0.914 259 S CB -0.750 61.809 63.200 -1.069 0.000 0.776 259 S HN 1.097 nan 8.310 nan 0.000 0.523 260 F N -0.733 119.200 119.950 -0.027 0.000 2.599 260 F HA 0.823 5.324 4.527 -0.043 0.000 0.311 260 F C -0.393 175.291 175.800 -0.193 0.000 1.076 260 F CA -1.598 56.323 58.000 -0.131 0.000 0.937 260 F CB 1.126 39.995 39.000 -0.218 0.000 1.282 260 F HN -0.316 nan 8.300 nan 0.000 0.460 261 K N 0.000 120.197 120.400 -0.339 0.000 2.780 261 K HA 0.000 4.294 4.320 -0.043 0.000 0.191 261 K CA 0.000 56.015 56.287 -0.453 0.000 0.838 261 K CB 0.000 32.130 32.500 -0.617 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543