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 1can_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 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 0.000 174.688 174.600 0.147 0.000 1.055 2 S CA 0.000 58.309 58.200 0.182 0.000 1.107 2 S CB 0.000 63.323 63.200 0.205 0.000 0.593 3 H N 0.671 119.768 119.070 0.045 0.000 1.463 3 H HA -0.140 4.387 4.556 -0.049 0.000 0.090 3 H C -0.891 174.510 175.328 0.122 0.000 0.793 3 H CA 1.435 57.494 56.048 0.018 0.000 1.899 3 H CB -1.230 28.531 29.762 -0.003 0.000 2.255 3 H HN 0.656 nan 8.280 nan 0.000 0.961 4 H N 1.630 120.465 119.070 -0.392 0.000 2.482 4 H HA 0.273 4.799 4.556 -0.051 0.000 0.344 4 H C 0.075 175.346 175.328 -0.095 0.000 1.151 4 H CA -0.143 55.748 56.048 -0.263 0.000 1.300 4 H CB -0.015 29.604 29.762 -0.237 0.000 1.494 4 H HN 0.539 nan 8.280 nan 0.000 0.542 5 W N 2.121 123.268 121.300 -0.254 0.000 2.126 5 W HA 0.524 5.177 4.660 -0.010 0.000 0.346 5 W C -0.355 176.040 176.519 -0.207 0.000 1.279 5 W CA -0.254 56.949 57.345 -0.235 0.000 1.259 5 W CB -0.038 29.003 29.460 -0.699 0.000 1.133 5 W HN 0.656 nan 8.180 nan 0.000 0.592 6 G N 0.866 109.746 108.800 0.134 0.000 2.604 6 G HA2 0.326 4.257 3.960 -0.048 0.000 0.242 6 G HA3 0.326 4.257 3.960 -0.048 0.000 0.242 6 G C -1.818 172.994 174.900 -0.147 0.000 1.208 6 G CA -0.708 44.270 45.100 -0.203 0.000 0.912 6 G HN 0.459 nan 8.290 nan 0.000 0.502 7 Y N 1.078 121.336 120.300 -0.069 0.000 2.682 7 Y HA 0.485 4.998 4.550 -0.061 0.000 0.251 7 Y C 1.466 177.295 175.900 -0.118 0.000 1.172 7 Y CA -0.178 57.895 58.100 -0.045 0.000 1.186 7 Y CB 0.991 39.423 38.460 -0.047 0.000 1.216 7 Y HN 0.654 nan 8.280 nan 0.000 0.540 8 G N 0.087 108.872 108.800 -0.025 0.000 2.543 8 G HA2 0.149 4.080 3.960 -0.048 0.000 0.290 8 G HA3 0.149 4.080 3.960 -0.048 0.000 0.290 8 G C 0.812 175.686 174.900 -0.043 0.000 1.310 8 G CA -0.341 44.744 45.100 -0.025 0.000 1.025 8 G HN 0.105 nan 8.290 nan 0.000 0.502 9 K N -1.091 119.246 120.400 -0.105 0.000 2.148 9 K HA -0.048 4.243 4.320 -0.048 0.000 0.204 9 K C 1.909 178.324 176.600 -0.308 0.000 1.050 9 K CA 1.600 57.753 56.287 -0.223 0.000 0.942 9 K CB -0.356 31.920 32.500 -0.374 0.000 0.724 9 K HN 0.646 nan 8.250 nan 0.000 0.446 10 H N -1.153 117.892 119.070 -0.042 0.000 2.563 10 H HA 0.145 4.670 4.556 -0.051 0.000 0.264 10 H C 0.063 175.122 175.328 -0.448 0.000 0.957 10 H CA 0.797 56.720 56.048 -0.209 0.000 1.173 10 H CB 0.301 29.993 29.762 -0.116 0.000 1.420 10 H HN 0.358 nan 8.280 nan 0.000 0.551 11 N N -0.625 118.017 118.700 -0.097 0.000 2.301 11 N HA 0.101 4.812 4.740 -0.048 0.000 0.247 11 N C 0.446 176.114 175.510 0.263 0.000 1.347 11 N CA 0.127 53.204 53.050 0.046 0.000 0.844 11 N CB -0.075 38.470 38.487 0.097 0.000 1.332 11 N HN 0.133 nan 8.380 nan 0.000 0.494 12 G N 1.047 109.949 108.800 0.170 0.000 2.535 12 G HA2 0.339 4.270 3.960 -0.048 0.000 0.282 12 G HA3 0.339 4.270 3.960 -0.048 0.000 0.282 12 G C -1.585 173.006 174.900 -0.516 0.000 1.350 12 G CA -1.228 43.854 45.100 -0.031 0.000 1.039 12 G HN -0.088 nan 8.290 nan 0.000 0.509 13 P HA -0.058 nan 4.420 nan 0.000 0.219 13 P C 1.529 178.307 177.300 -0.870 0.000 1.146 13 P CA 0.874 62.868 63.100 -1.844 0.000 0.808 13 P CB 0.272 31.206 31.700 -1.276 0.000 0.779 14 E N -1.757 118.167 120.200 -0.460 0.000 2.409 14 E HA -0.141 4.180 4.350 -0.048 0.000 0.198 14 E C 1.431 177.914 176.600 -0.196 0.000 1.024 14 E CA 0.913 57.134 56.400 -0.298 0.000 0.861 14 E CB -0.593 28.921 29.700 -0.311 0.000 0.788 14 E HN 0.531 nan 8.360 nan 0.000 0.521 15 H N -2.056 117.011 119.070 -0.005 0.000 2.648 15 H HA 0.014 4.541 4.556 -0.047 0.000 0.265 15 H C 1.218 176.682 175.328 0.226 0.000 0.961 15 H CA -0.052 56.078 56.048 0.137 0.000 1.185 15 H CB 0.181 30.028 29.762 0.142 0.000 1.449 15 H HN 0.207 nan 8.280 nan 0.000 0.523 16 W N 1.869 123.285 121.300 0.194 0.000 2.350 16 W HA -0.166 4.466 4.660 -0.047 0.000 0.289 16 W C 2.386 179.003 176.519 0.163 0.000 1.215 16 W CA 1.446 58.896 57.345 0.175 0.000 1.236 16 W CB -1.274 28.219 29.460 0.055 0.000 1.130 16 W HN 0.590 nan 8.180 nan 0.000 0.541 17 H N -0.961 118.290 119.070 0.302 0.000 2.457 17 H HA -0.048 4.480 4.556 -0.048 0.000 0.297 17 H C 1.852 177.260 175.328 0.132 0.000 1.092 17 H CA 1.834 57.996 56.048 0.190 0.000 1.309 17 H CB -0.647 29.176 29.762 0.103 0.000 1.382 17 H HN 0.043 nan 8.280 nan 0.000 0.535 18 K N 0.040 120.136 120.400 -0.507 0.000 2.097 18 K HA -0.097 4.194 4.320 -0.048 0.000 0.205 18 K C 1.153 177.642 176.600 -0.185 0.000 1.050 18 K CA 1.379 57.458 56.287 -0.348 0.000 0.938 18 K CB 0.191 32.520 32.500 -0.286 0.000 0.718 18 K HN 0.424 nan 8.250 nan 0.000 0.442 19 D N -0.779 119.509 120.400 -0.187 0.000 2.301 19 D HA 0.024 4.635 4.640 -0.048 0.000 0.206 19 D C -0.297 175.491 176.300 -0.854 0.000 0.979 19 D CA 0.720 54.412 54.000 -0.512 0.000 0.874 19 D CB 0.451 40.897 40.800 -0.591 0.000 0.968 19 D HN 0.022 nan 8.370 nan 0.000 0.510 20 F N 0.358 120.316 119.950 0.014 0.000 2.564 20 F HA 0.299 4.796 4.527 -0.050 0.000 0.361 20 F C -1.810 174.017 175.800 0.045 0.000 1.161 20 F CA -2.034 55.963 58.000 -0.005 0.000 1.198 20 F CB 1.870 40.822 39.000 -0.079 0.000 1.424 20 F HN -0.241 nan 8.300 nan 0.000 0.517 21 P HA -0.177 nan 4.420 nan 0.000 0.221 21 P C 2.012 179.399 177.300 0.144 0.000 1.145 21 P CA 1.227 64.409 63.100 0.138 0.000 0.795 21 P CB 0.442 32.189 31.700 0.079 0.000 0.775 22 I N -0.907 119.749 120.570 0.142 0.000 2.850 22 I HA -0.218 3.923 4.170 -0.048 0.000 0.266 22 I C 1.839 178.028 176.117 0.119 0.000 1.257 22 I CA 0.596 61.962 61.300 0.110 0.000 1.465 22 I CB -0.210 37.842 38.000 0.086 0.000 1.091 22 I HN -0.099 nan 8.210 nan 0.000 0.467 23 A N 0.382 123.304 122.820 0.170 0.000 2.042 23 A HA -0.238 4.053 4.320 -0.048 0.000 0.222 23 A C 2.063 179.715 177.584 0.113 0.000 1.167 23 A CA 1.562 53.703 52.037 0.174 0.000 0.649 23 A CB -0.335 18.830 19.000 0.274 0.000 0.809 23 A HN 0.451 nan 8.150 nan 0.000 0.457 24 K N -0.213 120.244 120.400 0.094 0.000 2.498 24 K HA 0.201 4.492 4.320 -0.048 0.000 0.207 24 K C 0.938 177.564 176.600 0.044 0.000 1.033 24 K CA 0.150 56.463 56.287 0.042 0.000 1.138 24 K CB 0.388 32.903 32.500 0.025 0.000 0.860 24 K HN 0.422 nan 8.250 nan 0.000 0.490 25 G N 0.991 109.827 108.800 0.059 0.000 2.712 25 G HA2 -0.083 3.849 3.960 -0.048 0.000 0.258 25 G HA3 -0.083 3.849 3.960 -0.048 0.000 0.258 25 G C 0.588 175.518 174.900 0.051 0.000 1.241 25 G CA -0.270 44.863 45.100 0.055 0.000 0.923 25 G HN 0.128 nan 8.290 nan 0.000 0.548 26 E N -0.673 119.558 120.200 0.052 0.000 2.442 26 E HA -0.013 4.308 4.350 -0.048 0.000 0.195 26 E C 1.501 178.146 176.600 0.075 0.000 1.030 26 E CA 0.280 56.712 56.400 0.053 0.000 0.869 26 E CB 0.331 30.060 29.700 0.048 0.000 0.857 26 E HN 0.649 nan 8.360 nan 0.000 0.505 27 R N 0.407 120.961 120.500 0.091 0.000 2.718 27 R HA 0.217 4.528 4.340 -0.048 0.000 0.307 27 R C -0.257 176.136 176.300 0.155 0.000 1.244 27 R CA -0.385 55.794 56.100 0.131 0.000 1.348 27 R CB 0.310 30.686 30.300 0.127 0.000 1.304 27 R HN -0.256 nan 8.270 nan 0.000 0.663 28 Q N 0.746 120.627 119.800 0.135 0.000 2.227 28 Q HA 0.426 4.737 4.340 -0.048 0.000 0.245 28 Q C -0.541 175.553 176.000 0.155 0.000 0.926 28 Q CA -0.348 55.536 55.803 0.135 0.000 0.895 28 Q CB 2.235 31.027 28.738 0.090 0.000 1.230 28 Q HN 0.364 nan 8.270 nan 0.000 0.450 29 S N 2.147 117.936 115.700 0.148 0.000 2.607 29 S HA 0.656 5.098 4.470 -0.048 0.000 0.303 29 S C -2.291 172.281 174.600 -0.046 0.000 1.086 29 S CA -1.128 57.109 58.200 0.062 0.000 0.995 29 S CB 1.922 65.147 63.200 0.040 0.000 1.084 29 S HN 0.456 nan 8.310 nan 0.000 0.507 30 P HA 0.445 nan 4.420 nan 0.000 0.289 30 P C -0.939 176.189 177.300 -0.287 0.000 1.299 30 P CA -0.378 62.371 63.100 -0.584 0.000 0.766 30 P CB 0.501 31.680 31.700 -0.868 0.000 1.226 31 V N -4.514 115.235 119.914 -0.275 0.000 3.130 31 V HA 0.542 4.633 4.120 -0.048 0.000 0.310 31 V C -0.710 175.304 176.094 -0.134 0.000 1.158 31 V CA -1.104 61.072 62.300 -0.205 0.000 1.029 31 V CB 1.399 33.004 31.823 -0.363 0.000 1.057 31 V HN 0.418 nan 8.190 nan 0.000 0.436 32 D N 0.846 121.166 120.400 -0.133 0.000 2.308 32 D HA 0.420 5.031 4.640 -0.048 0.000 0.251 32 D C -0.399 175.790 176.300 -0.186 0.000 1.127 32 D CA -0.045 53.885 54.000 -0.117 0.000 0.876 32 D CB 0.893 41.634 40.800 -0.098 0.000 1.176 32 D HN 0.630 nan 8.370 nan 0.000 0.446 33 I N 3.447 123.876 120.570 -0.235 0.000 2.291 33 I HA 0.104 4.245 4.170 -0.048 0.000 0.292 33 I C 0.016 175.936 176.117 -0.329 0.000 1.064 33 I CA -0.553 60.507 61.300 -0.400 0.000 1.269 33 I CB 0.902 38.480 38.000 -0.703 0.000 1.418 33 I HN 0.363 nan 8.210 nan 0.000 0.485 34 D N 5.111 125.373 120.400 -0.230 0.000 2.352 34 D HA 0.016 4.627 4.640 -0.048 0.000 0.245 34 D C 1.428 177.650 176.300 -0.130 0.000 1.224 34 D CA -0.204 53.721 54.000 -0.126 0.000 0.879 34 D CB 1.207 41.971 40.800 -0.059 0.000 1.057 34 D HN 0.644 nan 8.370 nan 0.000 0.491 35 T N 1.147 115.607 114.554 -0.157 0.000 3.007 35 T HA -0.147 4.174 4.350 -0.048 0.000 0.270 35 T C 1.279 175.869 174.700 -0.184 0.000 1.107 35 T CA 0.974 62.984 62.100 -0.149 0.000 1.118 35 T CB -0.199 68.594 68.868 -0.126 0.000 0.889 35 T HN 0.485 nan 8.240 nan 0.000 0.506 36 H N -0.230 118.863 119.070 0.038 0.000 2.575 36 H HA 0.277 4.804 4.556 -0.048 0.000 0.267 36 H C 1.458 176.798 175.328 0.020 0.000 0.966 36 H CA 0.694 56.763 56.048 0.034 0.000 1.165 36 H CB 0.514 30.288 29.762 0.019 0.000 1.433 36 H HN 0.391 nan 8.280 nan 0.000 0.544 37 T N 0.066 114.679 114.554 0.098 0.000 3.001 37 T HA 0.269 4.590 4.350 -0.048 0.000 0.251 37 T C 0.980 175.698 174.700 0.031 0.000 1.040 37 T CA 0.031 62.163 62.100 0.054 0.000 0.985 37 T CB 0.238 69.126 68.868 0.033 0.000 1.011 37 T HN 0.301 nan 8.240 nan 0.000 0.509 38 A N 2.135 124.970 122.820 0.026 0.000 2.511 38 A HA 0.380 4.671 4.320 -0.048 0.000 0.242 38 A C 0.416 178.033 177.584 0.056 0.000 1.069 38 A CA 0.137 52.206 52.037 0.052 0.000 0.763 38 A CB 0.195 19.274 19.000 0.132 0.000 1.001 38 A HN 0.000 nan 8.150 nan 0.000 0.498 39 K N 2.238 122.668 120.400 0.051 0.000 2.253 39 K HA 0.193 4.484 4.320 -0.048 0.000 0.277 39 K C -0.896 175.717 176.600 0.020 0.000 1.053 39 K CA -0.428 55.881 56.287 0.037 0.000 0.892 39 K CB 0.454 32.966 32.500 0.020 0.000 1.102 39 K HN 0.635 nan 8.250 nan 0.000 0.469 40 Y N 3.046 123.282 120.300 -0.107 0.000 2.620 40 Y HA 0.030 4.551 4.550 -0.049 0.000 0.330 40 Y C -0.227 175.613 175.900 -0.100 0.000 1.186 40 Y CA -0.125 57.876 58.100 -0.164 0.000 1.467 40 Y CB 0.466 38.833 38.460 -0.156 0.000 1.262 40 Y HN 0.504 nan 8.280 nan 0.000 0.550 41 D N 8.582 128.572 120.400 -0.684 0.000 2.469 41 D HA 0.295 4.906 4.640 -0.048 0.000 0.251 41 D C -2.337 173.521 176.300 -0.736 0.000 1.173 41 D CA -2.461 51.188 54.000 -0.586 0.000 0.882 41 D CB 1.788 42.436 40.800 -0.254 0.000 1.129 41 D HN 0.365 nan 8.370 nan 0.000 0.549 42 P HA -0.045 nan 4.420 nan 0.000 0.237 42 P C 0.943 178.117 177.300 -0.211 0.000 1.178 42 P CA 0.376 63.179 63.100 -0.496 0.000 0.766 42 P CB 0.220 31.771 31.700 -0.250 0.000 0.876 43 S N -1.200 114.383 115.700 -0.196 0.000 2.558 43 S HA 0.065 4.506 4.470 -0.048 0.000 0.217 43 S C 0.828 175.388 174.600 -0.067 0.000 0.975 43 S CA -0.274 57.867 58.200 -0.099 0.000 0.912 43 S CB -0.900 62.255 63.200 -0.074 0.000 0.776 43 S HN 0.032 nan 8.310 nan 0.000 0.526 44 L N 2.265 123.432 121.223 -0.093 0.000 2.349 44 L HA 0.356 4.667 4.340 -0.048 0.000 0.275 44 L C 0.265 177.144 176.870 0.015 0.000 1.115 44 L CA -0.423 54.410 54.840 -0.012 0.000 0.820 44 L CB 0.918 42.961 42.059 -0.025 0.000 1.135 44 L HN 0.160 nan 8.230 nan 0.000 0.445 45 K N 3.579 124.015 120.400 0.060 0.000 2.098 45 K HA 0.377 4.668 4.320 -0.048 0.000 0.257 45 K C -2.324 174.352 176.600 0.125 0.000 0.999 45 K CA -1.714 54.609 56.287 0.060 0.000 0.924 45 K CB 0.392 32.910 32.500 0.031 0.000 1.028 45 K HN 0.273 nan 8.250 nan 0.000 0.466 46 P HA -0.013 nan 4.420 nan 0.000 0.267 46 P C -0.532 176.806 177.300 0.064 0.000 1.200 46 P CA 0.059 63.223 63.100 0.108 0.000 0.772 46 P CB 0.431 32.155 31.700 0.040 0.000 0.855 47 L N 1.229 122.481 121.223 0.049 0.000 2.464 47 L HA 0.274 4.585 4.340 -0.048 0.000 0.264 47 L C 0.867 177.670 176.870 -0.112 0.000 1.199 47 L CA 0.258 55.032 54.840 -0.109 0.000 0.818 47 L CB 0.551 42.492 42.059 -0.196 0.000 1.102 47 L HN 0.354 nan 8.230 nan 0.000 0.473 48 S N 1.536 117.144 115.700 -0.154 0.000 2.707 48 S HA 0.492 4.933 4.470 -0.048 0.000 0.312 48 S C -0.849 173.621 174.600 -0.216 0.000 1.116 48 S CA -0.618 57.492 58.200 -0.150 0.000 1.078 48 S CB 0.946 64.081 63.200 -0.109 0.000 0.997 48 S HN 0.260 nan 8.310 nan 0.000 0.477 49 V N 5.218 124.971 119.914 -0.268 0.000 2.311 49 V HA 0.455 4.546 4.120 -0.048 0.000 0.275 49 V C -0.226 175.628 176.094 -0.400 0.000 1.022 49 V CA -0.509 61.516 62.300 -0.459 0.000 0.830 49 V CB 1.314 32.788 31.823 -0.581 0.000 1.012 49 V HN 0.884 nan 8.190 nan 0.000 0.452 50 S N 5.421 120.962 115.700 -0.265 0.000 2.516 50 S HA 0.476 4.917 4.470 -0.048 0.000 0.268 50 S C -0.372 174.299 174.600 0.118 0.000 1.251 50 S CA -0.388 57.763 58.200 -0.081 0.000 1.153 50 S CB 0.248 63.433 63.200 -0.024 0.000 1.009 50 S HN 0.641 nan 8.310 nan 0.000 0.479 51 Y N 1.701 121.983 120.300 -0.029 0.000 2.660 51 Y HA 0.151 4.673 4.550 -0.046 0.000 0.254 51 Y C 1.555 177.449 175.900 -0.011 0.000 1.176 51 Y CA -1.559 56.524 58.100 -0.029 0.000 1.195 51 Y CB -0.145 38.291 38.460 -0.040 0.000 1.190 51 Y HN 0.590 nan 8.280 nan 0.000 0.535 52 D N -0.968 119.513 120.400 0.135 0.000 2.312 52 D HA -0.124 4.487 4.640 -0.048 0.000 0.211 52 D C 0.821 177.163 176.300 0.070 0.000 0.964 52 D CA 0.890 54.937 54.000 0.079 0.000 0.877 52 D CB 0.164 40.988 40.800 0.040 0.000 0.924 52 D HN 0.291 nan 8.370 nan 0.000 0.515 53 Q N 0.239 120.086 119.800 0.078 0.000 2.172 53 Q HA 0.334 4.645 4.340 -0.048 0.000 0.217 53 Q C 0.188 176.240 176.000 0.087 0.000 0.832 53 Q CA -0.293 55.551 55.803 0.068 0.000 1.010 53 Q CB 1.253 30.024 28.738 0.055 0.000 1.133 53 Q HN 0.269 nan 8.270 nan 0.000 0.489 54 A N 1.380 124.261 122.820 0.101 0.000 2.584 54 A HA 0.114 4.405 4.320 -0.048 0.000 0.239 54 A C 0.112 177.831 177.584 0.226 0.000 1.043 54 A CA 0.757 52.880 52.037 0.143 0.000 0.756 54 A CB 0.123 19.169 19.000 0.077 0.000 0.963 54 A HN 0.083 nan 8.150 nan 0.000 0.511 55 T N 2.865 117.601 114.554 0.303 0.000 2.912 55 T HA 0.451 4.772 4.350 -0.048 0.000 0.326 55 T C 0.281 175.077 174.700 0.160 0.000 1.080 55 T CA 0.002 62.218 62.100 0.194 0.000 1.000 55 T CB 0.566 69.504 68.868 0.117 0.000 1.008 55 T HN 0.941 nan 8.240 nan 0.000 0.473 56 S N 3.308 118.974 115.700 -0.057 0.000 2.592 56 S HA 0.538 4.979 4.470 -0.048 0.000 0.271 56 S C 0.800 175.246 174.600 -0.257 0.000 1.326 56 S CA -0.809 57.060 58.200 -0.552 0.000 1.024 56 S CB 0.975 63.861 63.200 -0.523 0.000 0.921 56 S HN 0.597 nan 8.310 nan 0.000 0.527 57 L N 0.309 121.374 121.223 -0.263 0.000 2.641 57 L HA 0.486 4.797 4.340 -0.048 0.000 0.207 57 L C 1.105 177.941 176.870 -0.057 0.000 1.049 57 L CA 0.015 54.787 54.840 -0.113 0.000 0.866 57 L CB 0.273 42.285 42.059 -0.078 0.000 1.264 57 L HN 0.729 nan 8.230 nan 0.000 0.483 58 R N -0.205 120.252 120.500 -0.071 0.000 2.734 58 R HA 0.567 4.878 4.340 -0.048 0.000 0.271 58 R C -2.012 174.239 176.300 -0.082 0.000 1.021 58 R CA -0.587 55.499 56.100 -0.023 0.000 0.893 58 R CB 2.753 33.022 30.300 -0.051 0.000 1.244 58 R HN -0.014 nan 8.270 nan 0.000 0.464 59 I N 3.171 123.672 120.570 -0.116 0.000 2.545 59 I HA 0.506 4.647 4.170 -0.048 0.000 0.292 59 I C -1.884 174.143 176.117 -0.149 0.000 1.040 59 I CA -1.078 60.075 61.300 -0.244 0.000 1.068 59 I CB 1.817 39.481 38.000 -0.559 0.000 1.251 59 I HN 0.607 nan 8.210 nan 0.000 0.424 60 L N 7.569 128.738 121.223 -0.090 0.000 2.401 60 L HA 0.557 4.868 4.340 -0.048 0.000 0.266 60 L C -1.346 175.529 176.870 0.007 0.000 0.991 60 L CA -0.315 54.496 54.840 -0.048 0.000 0.818 60 L CB 1.845 43.881 42.059 -0.039 0.000 1.321 60 L HN 0.639 nan 8.230 nan 0.000 0.413 61 N N 2.487 121.186 118.700 -0.001 0.000 2.420 61 N HA 0.177 4.888 4.740 -0.048 0.000 0.249 61 N C -0.323 175.191 175.510 0.006 0.000 1.033 61 N CA -0.222 52.849 53.050 0.034 0.000 0.944 61 N CB 0.611 39.099 38.487 0.002 0.000 1.113 61 N HN 0.783 nan 8.380 nan 0.000 0.502 62 N N 2.960 121.670 118.700 0.016 0.000 2.235 62 N HA 0.174 4.885 4.740 -0.048 0.000 0.209 62 N C 1.063 176.462 175.510 -0.186 0.000 1.122 62 N CA 0.251 53.293 53.050 -0.014 0.000 0.845 62 N CB 0.160 38.691 38.487 0.073 0.000 1.004 62 N HN 0.637 nan 8.380 nan 0.000 0.499 63 G N -0.118 108.565 108.800 -0.194 0.000 2.217 63 G HA2 -0.332 3.599 3.960 -0.048 0.000 0.246 63 G HA3 -0.332 3.599 3.960 -0.048 0.000 0.246 63 G C 0.560 175.188 174.900 -0.453 0.000 0.990 63 G CA 0.582 45.456 45.100 -0.377 0.000 0.627 63 G HN 0.624 nan 8.290 nan 0.000 0.522 64 H N -0.184 118.979 119.070 0.155 0.000 3.255 64 H HA 0.723 5.289 4.556 0.017 0.000 0.256 64 H C 1.089 176.540 175.328 0.204 0.000 1.049 64 H CA 0.991 57.206 56.048 0.279 0.000 1.202 64 H CB 0.789 30.689 29.762 0.231 0.000 1.497 64 H HN 1.085 nan 8.280 nan 0.000 0.503 65 A N 0.541 123.474 122.820 0.189 0.000 2.573 65 A HA 0.520 4.811 4.320 -0.048 0.000 0.310 65 A C -1.840 175.858 177.584 0.191 0.000 1.142 65 A CA -0.773 51.344 52.037 0.133 0.000 0.620 65 A CB 0.340 19.328 19.000 -0.019 0.000 1.382 65 A HN 0.194 nan 8.150 nan 0.000 0.545 66 F N 0.296 120.334 119.950 0.147 0.000 2.493 66 F HA 0.749 5.235 4.527 -0.069 0.000 0.329 66 F C -0.656 175.150 175.800 0.010 0.000 1.126 66 F CA -0.818 57.188 58.000 0.011 0.000 0.937 66 F CB 1.145 40.079 39.000 -0.111 0.000 1.146 66 F HN 0.485 nan 8.300 nan 0.000 0.442 67 N N 2.392 121.122 118.700 0.051 0.000 2.399 67 N HA 0.580 5.291 4.740 -0.048 0.000 0.295 67 N C -1.501 173.912 175.510 -0.162 0.000 1.048 67 N CA -0.996 52.021 53.050 -0.055 0.000 0.886 67 N CB 2.536 41.000 38.487 -0.040 0.000 1.185 67 N HN 0.440 nan 8.380 nan 0.000 0.487 68 V N 2.201 121.859 119.914 -0.427 0.000 2.383 68 V HA 0.211 4.302 4.120 -0.048 0.000 0.275 68 V C -0.022 175.836 176.094 -0.393 0.000 1.036 68 V CA -0.354 61.608 62.300 -0.563 0.000 0.889 68 V CB 1.085 32.265 31.823 -1.071 0.000 0.985 68 V HN 0.663 nan 8.190 nan 0.000 0.459 69 E N 3.555 123.574 120.200 -0.302 0.000 2.202 69 E HA 0.615 4.936 4.350 -0.048 0.000 0.272 69 E C -1.458 174.947 176.600 -0.325 0.000 0.951 69 E CA -0.462 55.848 56.400 -0.150 0.000 0.813 69 E CB 2.099 31.736 29.700 -0.106 0.000 1.151 69 E HN 0.493 nan 8.360 nan 0.000 0.398 70 F N 0.656 120.595 119.950 -0.018 0.000 2.538 70 F HA 0.170 4.669 4.527 -0.047 0.000 0.325 70 F C 0.303 176.123 175.800 0.034 0.000 1.066 70 F CA -0.994 57.016 58.000 0.016 0.000 0.946 70 F CB 1.333 40.335 39.000 0.004 0.000 1.199 70 F HN 0.292 nan 8.300 nan 0.000 0.473 71 D N 1.857 122.381 120.400 0.206 0.000 2.371 71 D HA 0.051 4.662 4.640 -0.048 0.000 0.256 71 D C -0.027 176.388 176.300 0.193 0.000 1.193 71 D CA 0.040 54.135 54.000 0.158 0.000 0.881 71 D CB 0.588 41.458 40.800 0.118 0.000 1.143 71 D HN 0.556 nan 8.370 nan 0.000 0.473 72 D N 0.940 121.468 120.400 0.213 0.000 2.559 72 D HA -0.045 4.566 4.640 -0.048 0.000 0.234 72 D C 0.736 177.198 176.300 0.270 0.000 1.226 72 D CA -0.232 53.921 54.000 0.255 0.000 0.830 72 D CB -0.395 40.671 40.800 0.444 0.000 1.028 72 D HN 0.184 nan 8.370 nan 0.000 0.492 73 S N -1.133 114.680 115.700 0.187 0.000 2.603 73 S HA 0.073 4.514 4.470 -0.048 0.000 0.220 73 S C 0.662 175.338 174.600 0.126 0.000 0.967 73 S CA -0.031 58.269 58.200 0.166 0.000 0.920 73 S CB -0.020 63.249 63.200 0.116 0.000 0.773 73 S HN 0.304 nan 8.310 nan 0.000 0.529 74 Q N -0.192 119.666 119.800 0.097 0.000 2.630 74 Q HA 0.288 4.599 4.340 -0.048 0.000 0.295 74 Q C -1.978 174.035 176.000 0.022 0.000 0.944 74 Q CA -0.923 54.912 55.803 0.053 0.000 0.766 74 Q CB 0.969 29.735 28.738 0.047 0.000 1.471 74 Q HN 0.030 nan 8.270 nan 0.000 0.416 75 D N 1.639 122.037 120.400 -0.003 0.000 2.597 75 D HA 0.068 4.679 4.640 -0.048 0.000 0.228 75 D C 0.201 176.505 176.300 0.007 0.000 1.120 75 D CA 0.565 54.551 54.000 -0.023 0.000 1.083 75 D CB 0.349 41.126 40.800 -0.038 0.000 1.116 75 D HN 0.284 nan 8.370 nan 0.000 0.487 76 K N 0.272 120.687 120.400 0.025 0.000 2.190 76 K HA 0.230 4.521 4.320 -0.048 0.000 0.202 76 K C 0.640 177.276 176.600 0.060 0.000 1.045 76 K CA 0.345 56.660 56.287 0.047 0.000 0.976 76 K CB 0.605 33.145 32.500 0.067 0.000 0.849 76 K HN 0.146 nan 8.250 nan 0.000 0.468 77 A N 1.832 124.682 122.820 0.050 0.000 2.323 77 A HA 0.501 4.793 4.320 -0.048 0.000 0.305 77 A C -0.596 177.085 177.584 0.162 0.000 1.275 77 A CA -0.663 51.436 52.037 0.102 0.000 0.804 77 A CB 0.631 19.546 19.000 -0.142 0.000 1.152 77 A HN 0.041 nan 8.150 nan 0.000 0.487 78 V N 0.568 120.608 119.914 0.210 0.000 3.040 78 V HA 0.917 5.008 4.120 -0.048 0.000 0.312 78 V C -0.952 175.184 176.094 0.070 0.000 1.115 78 V CA -1.018 61.363 62.300 0.135 0.000 0.998 78 V CB 1.679 33.515 31.823 0.021 0.000 1.042 78 V HN 1.024 nan 8.190 nan 0.000 0.433 79 L N 2.773 123.979 121.223 -0.029 0.000 2.362 79 L HA 0.928 5.239 4.340 -0.048 0.000 0.271 79 L C -0.396 176.380 176.870 -0.157 0.000 1.002 79 L CA -0.037 54.664 54.840 -0.230 0.000 0.818 79 L CB 1.652 43.343 42.059 -0.613 0.000 1.298 79 L HN 1.124 nan 8.230 nan 0.000 0.420 80 K N 2.773 123.072 120.400 -0.169 0.000 2.507 80 K HA 0.929 5.220 4.320 -0.048 0.000 0.284 80 K C -0.171 176.347 176.600 -0.138 0.000 1.038 80 K CA -0.592 55.630 56.287 -0.109 0.000 0.903 80 K CB 0.889 33.362 32.500 -0.045 0.000 1.531 80 K HN 1.116 nan 8.250 nan 0.000 0.430 81 G N -0.554 108.190 108.800 -0.094 0.000 2.584 81 G HA2 0.177 4.108 3.960 -0.048 0.000 0.229 81 G HA3 0.177 4.108 3.960 -0.048 0.000 0.229 81 G C 0.608 175.442 174.900 -0.111 0.000 1.320 81 G CA 0.427 45.477 45.100 -0.083 0.000 0.891 81 G HN 1.799 nan 8.290 nan 0.000 0.573 82 G N -0.438 108.323 108.800 -0.065 0.000 2.634 82 G HA2 -0.071 3.860 3.960 -0.048 0.000 0.309 82 G HA3 -0.071 3.860 3.960 -0.048 0.000 0.309 82 G C -0.415 174.490 174.900 0.008 0.000 1.265 82 G CA 1.835 46.914 45.100 -0.035 0.000 0.998 82 G HN 1.583 nan 8.290 nan 0.000 0.551 83 P HA 0.325 nan 4.420 nan 0.000 0.262 83 P C 0.477 177.744 177.300 -0.055 0.000 1.304 83 P CA 0.166 63.261 63.100 -0.008 0.000 0.859 83 P CB 0.039 31.747 31.700 0.014 0.000 1.310 84 L N 0.398 121.559 121.223 -0.103 0.000 2.360 84 L HA 0.414 4.725 4.340 -0.048 0.000 0.271 84 L C 0.142 177.023 176.870 0.018 0.000 1.057 84 L CA -0.621 54.170 54.840 -0.082 0.000 0.803 84 L CB 0.866 42.793 42.059 -0.220 0.000 1.207 84 L HN -0.231 nan 8.230 nan 0.000 0.445 85 D N 2.068 122.528 120.400 0.100 0.000 2.344 85 D HA 0.568 5.179 4.640 -0.048 0.000 0.239 85 D C 0.342 176.706 176.300 0.106 0.000 1.064 85 D CA 0.219 54.263 54.000 0.073 0.000 0.829 85 D CB 1.944 42.771 40.800 0.045 0.000 1.129 85 D HN 0.774 nan 8.370 nan 0.000 0.506 86 G N 1.788 110.616 108.800 0.046 0.000 2.631 86 G HA2 -0.119 3.812 3.960 -0.048 0.000 0.504 86 G HA3 -0.119 3.812 3.960 -0.048 0.000 0.504 86 G C -0.667 174.265 174.900 0.054 0.000 1.306 86 G CA -0.921 44.175 45.100 -0.007 0.000 0.897 86 G HN 0.447 nan 8.290 nan 0.000 0.520 87 T N 0.846 115.356 114.554 -0.073 0.000 2.797 87 T HA 0.630 4.951 4.350 -0.048 0.000 0.279 87 T C -1.118 173.487 174.700 -0.160 0.000 0.991 87 T CA -0.018 62.053 62.100 -0.049 0.000 0.979 87 T CB 1.165 69.968 68.868 -0.109 0.000 0.943 87 T HN 0.505 nan 8.240 nan 0.000 0.444 88 Y N 1.842 122.039 120.300 -0.173 0.000 2.350 88 Y HA 0.462 4.982 4.550 -0.050 0.000 0.338 88 Y C 0.762 176.564 175.900 -0.164 0.000 0.961 88 Y CA -1.109 56.880 58.100 -0.184 0.000 1.100 88 Y CB 1.278 39.659 38.460 -0.132 0.000 1.179 88 Y HN 0.356 nan 8.280 nan 0.000 0.454 89 R N 2.636 122.971 120.500 -0.275 0.000 2.357 89 R HA 0.382 4.693 4.340 -0.048 0.000 0.296 89 R C -0.892 175.339 176.300 -0.116 0.000 1.052 89 R CA -1.075 54.863 56.100 -0.271 0.000 0.988 89 R CB 1.173 31.119 30.300 -0.590 0.000 1.025 89 R HN 0.530 nan 8.270 nan 0.000 0.469 90 L N 3.871 125.060 121.223 -0.056 0.000 2.410 90 L HA 0.127 4.438 4.340 -0.048 0.000 0.273 90 L C 0.581 177.393 176.870 -0.096 0.000 1.152 90 L CA 0.727 55.373 54.840 -0.323 0.000 0.855 90 L CB 0.708 42.435 42.059 -0.553 0.000 1.129 90 L HN 0.799 nan 8.230 nan 0.000 0.463 91 I N 2.141 122.723 120.570 0.019 0.000 3.718 91 I HA 0.186 4.327 4.170 -0.048 0.000 0.297 91 I C -0.347 175.869 176.117 0.165 0.000 1.220 91 I CA 0.046 61.450 61.300 0.173 0.000 1.381 91 I CB 0.260 38.409 38.000 0.248 0.000 1.238 91 I HN 0.894 nan 8.210 nan 0.000 0.448 92 Q N 0.382 120.251 119.800 0.114 0.000 2.578 92 Q HA 0.387 4.699 4.340 -0.048 0.000 0.284 92 Q C -1.226 174.888 176.000 0.191 0.000 0.960 92 Q CA -0.813 55.095 55.803 0.176 0.000 0.809 92 Q CB 1.261 30.037 28.738 0.063 0.000 1.462 92 Q HN 0.172 nan 8.270 nan 0.000 0.392 93 F N -1.120 118.911 119.950 0.136 0.000 2.593 93 F HA 0.933 5.435 4.527 -0.041 0.000 0.320 93 F C -0.535 175.230 175.800 -0.058 0.000 1.060 93 F CA -0.625 57.345 58.000 -0.049 0.000 0.940 93 F CB 1.908 40.832 39.000 -0.127 0.000 1.268 93 F HN 0.853 nan 8.300 nan 0.000 0.475 94 H N -0.637 118.481 119.070 0.079 0.000 2.933 94 H HA 0.590 5.121 4.556 -0.042 0.000 0.310 94 H C -2.263 172.897 175.328 -0.281 0.000 1.351 94 H CA -1.155 54.796 56.048 -0.161 0.000 1.137 94 H CB 1.605 31.280 29.762 -0.145 0.000 1.853 94 H HN 0.659 nan 8.280 nan 0.000 0.539 95 F N -0.079 119.796 119.950 -0.125 0.000 2.598 95 F HA 0.493 4.987 4.527 -0.055 0.000 0.327 95 F C 0.261 176.041 175.800 -0.034 0.000 1.057 95 F CA -0.631 57.382 58.000 0.021 0.000 0.957 95 F CB 1.811 40.940 39.000 0.215 0.000 1.278 95 F HN 0.400 nan 8.300 nan 0.000 0.484 96 H N -0.020 119.364 119.070 0.523 0.000 2.600 96 H HA 0.381 4.911 4.556 -0.043 0.000 0.357 96 H C -1.464 174.158 175.328 0.490 0.000 1.106 96 H CA -0.898 55.330 56.048 0.300 0.000 1.193 96 H CB 2.210 32.105 29.762 0.221 0.000 1.594 96 H HN 0.802 nan 8.280 nan 0.000 0.526 97 W N 1.216 122.752 121.300 0.394 0.000 2.988 97 W HA 0.672 5.292 4.660 -0.068 0.000 0.355 97 W C -0.874 175.860 176.519 0.359 0.000 1.233 97 W CA -1.357 56.189 57.345 0.336 0.000 1.176 97 W CB 0.445 30.118 29.460 0.355 0.000 1.477 97 W HN 0.711 nan 8.180 nan 0.000 0.582 98 G N -0.268 108.828 108.800 0.493 0.000 2.597 98 G HA2 0.436 4.367 3.960 -0.048 0.000 0.317 98 G HA3 0.436 4.367 3.960 -0.048 0.000 0.317 98 G C 0.206 175.335 174.900 0.382 0.000 1.230 98 G CA -0.429 44.913 45.100 0.403 0.000 0.996 98 G HN 0.941 nan 8.290 nan 0.000 0.490 99 S N -1.331 114.553 115.700 0.307 0.000 2.527 99 S HA 0.260 4.701 4.470 -0.048 0.000 0.222 99 S C 0.660 175.368 174.600 0.179 0.000 0.985 99 S CA 0.155 58.497 58.200 0.237 0.000 0.921 99 S CB -0.356 62.961 63.200 0.195 0.000 0.772 99 S HN 0.321 nan 8.310 nan 0.000 0.529 100 L N 0.275 121.596 121.223 0.164 0.000 2.359 100 L HA 0.502 4.814 4.340 -0.048 0.000 0.256 100 L C -0.173 176.748 176.870 0.085 0.000 1.026 100 L CA -0.901 54.002 54.840 0.106 0.000 0.828 100 L CB 1.385 43.495 42.059 0.086 0.000 1.406 100 L HN -0.206 nan 8.230 nan 0.000 0.413 101 D N 0.758 121.188 120.400 0.050 0.000 2.348 101 D HA -0.016 4.595 4.640 -0.048 0.000 0.216 101 D C 1.518 177.821 176.300 0.005 0.000 0.970 101 D CA 0.812 54.832 54.000 0.034 0.000 0.889 101 D CB 0.192 41.001 40.800 0.015 0.000 0.912 101 D HN 0.765 nan 8.370 nan 0.000 0.524 102 G N 0.158 108.954 108.800 -0.006 0.000 3.314 102 G HA2 0.087 4.018 3.960 -0.048 0.000 0.238 102 G HA3 0.087 4.018 3.960 -0.048 0.000 0.238 102 G C 0.373 175.217 174.900 -0.094 0.000 1.184 102 G CA -0.191 44.876 45.100 -0.055 0.000 0.806 102 G HN 0.297 nan 8.290 nan 0.000 0.536 103 Q N -3.264 116.489 119.800 -0.079 0.000 2.685 103 Q HA 0.620 4.931 4.340 -0.048 0.000 0.301 103 Q C 0.161 176.030 176.000 -0.217 0.000 0.924 103 Q CA -0.496 55.170 55.803 -0.229 0.000 0.755 103 Q CB 1.339 29.962 28.738 -0.191 0.000 1.470 103 Q HN 0.443 nan 8.270 nan 0.000 0.434 104 G N 0.434 108.868 108.800 -0.609 0.000 3.211 104 G HA2 -0.172 3.759 3.960 -0.048 0.000 0.202 104 G HA3 -0.172 3.759 3.960 -0.048 0.000 0.202 104 G C 0.080 174.848 174.900 -0.220 0.000 1.035 104 G CA 0.093 45.023 45.100 -0.283 0.000 0.846 104 G HN 1.173 nan 8.290 nan 0.000 0.464 105 S N 0.400 116.004 115.700 -0.161 0.000 2.603 105 S HA 0.630 5.071 4.470 -0.048 0.000 0.268 105 S C 0.797 175.382 174.600 -0.026 0.000 1.317 105 S CA 0.619 58.888 58.200 0.114 0.000 1.012 105 S CB 2.168 65.603 63.200 0.392 0.000 0.926 105 S HN 0.366 nan 8.310 nan 0.000 0.539 106 E N 0.434 120.713 120.200 0.132 0.000 2.132 106 E HA 0.054 4.375 4.350 -0.048 0.000 0.193 106 E C -0.132 176.425 176.600 -0.073 0.000 0.951 106 E CA 0.346 56.766 56.400 0.034 0.000 0.843 106 E CB -0.133 29.539 29.700 -0.047 0.000 0.807 106 E HN 0.771 nan 8.360 nan 0.000 0.467 107 H N 0.651 119.829 119.070 0.181 0.000 2.690 107 H HA 0.134 4.661 4.556 -0.048 0.000 0.365 107 H C 0.155 175.641 175.328 0.263 0.000 1.142 107 H CA 0.530 56.689 56.048 0.185 0.000 1.417 107 H CB 0.917 30.818 29.762 0.231 0.000 1.446 107 H HN 0.021 nan 8.280 nan 0.000 0.599 108 T N -1.308 113.366 114.554 0.200 0.000 2.906 108 T HA 0.600 4.921 4.350 -0.048 0.000 0.295 108 T C -0.934 173.748 174.700 -0.029 0.000 1.075 108 T CA -1.019 61.096 62.100 0.025 0.000 1.005 108 T CB 1.214 70.045 68.868 -0.062 0.000 1.136 108 T HN 0.277 nan 8.240 nan 0.000 0.498 109 V N 2.462 122.306 119.914 -0.116 0.000 2.349 109 V HA 0.371 4.462 4.120 -0.048 0.000 0.284 109 V C -0.555 175.464 176.094 -0.124 0.000 1.014 109 V CA -0.536 61.679 62.300 -0.142 0.000 0.826 109 V CB 0.647 32.428 31.823 -0.069 0.000 1.009 109 V HN 1.123 nan 8.190 nan 0.000 0.431 110 D N 4.731 125.058 120.400 -0.121 0.000 2.723 110 D HA -0.167 4.444 4.640 -0.048 0.000 0.236 110 D C 1.006 177.262 176.300 -0.073 0.000 1.138 110 D CA 0.903 54.863 54.000 -0.067 0.000 0.676 110 D CB -0.468 40.318 40.800 -0.023 0.000 1.069 110 D HN 0.843 nan 8.370 nan 0.000 0.430 111 K N -2.699 117.647 120.400 -0.089 0.000 3.529 111 K HA -0.267 4.024 4.320 -0.048 0.000 0.313 111 K C 0.543 177.063 176.600 -0.133 0.000 1.316 111 K CA 1.210 57.441 56.287 -0.093 0.000 0.988 111 K CB -1.308 31.151 32.500 -0.068 0.000 1.252 111 K HN 0.544 nan 8.250 nan 0.000 0.438 112 K N 2.343 122.635 120.400 -0.179 0.000 2.339 112 K HA 0.143 4.434 4.320 -0.048 0.000 0.286 112 K C -0.283 176.106 176.600 -0.351 0.000 1.050 112 K CA 0.022 56.138 56.287 -0.286 0.000 0.956 112 K CB 0.568 32.852 32.500 -0.360 0.000 0.990 112 K HN 0.000 nan 8.250 nan 0.000 0.475 113 K N 3.156 123.344 120.400 -0.353 0.000 2.130 113 K HA 0.220 4.511 4.320 -0.048 0.000 0.268 113 K C -0.819 175.525 176.600 -0.427 0.000 0.983 113 K CA -0.617 55.473 56.287 -0.329 0.000 0.893 113 K CB 0.935 33.251 32.500 -0.307 0.000 1.066 113 K HN 0.383 nan 8.250 nan 0.000 0.450 114 Y N -0.453 119.732 120.300 -0.192 0.000 2.565 114 Y HA 0.263 4.783 4.550 -0.049 0.000 0.325 114 Y C 1.249 177.127 175.900 -0.036 0.000 1.221 114 Y CA -0.356 57.686 58.100 -0.097 0.000 1.316 114 Y CB 1.177 39.620 38.460 -0.027 0.000 1.404 114 Y HN 0.720 nan 8.280 nan 0.000 0.527 115 A N 0.418 123.362 122.820 0.207 0.000 2.016 115 A HA 0.469 4.760 4.320 -0.048 0.000 0.217 115 A C 0.665 178.385 177.584 0.226 0.000 1.162 115 A CA 1.414 53.538 52.037 0.146 0.000 0.662 115 A CB -0.463 18.605 19.000 0.113 0.000 0.812 115 A HN 0.728 nan 8.150 nan 0.000 0.450 116 A N -1.531 121.474 122.820 0.308 0.000 2.564 116 A HA 0.661 4.952 4.320 -0.048 0.000 0.291 116 A C -1.130 176.720 177.584 0.444 0.000 1.102 116 A CA -0.313 51.973 52.037 0.415 0.000 0.660 116 A CB 0.700 19.984 19.000 0.473 0.000 1.283 116 A HN 0.179 nan 8.150 nan 0.000 0.430 117 E N 0.186 120.664 120.200 0.463 0.000 2.274 117 E HA 0.476 4.798 4.350 -0.048 0.000 0.269 117 E C -1.881 174.833 176.600 0.189 0.000 0.891 117 E CA -0.672 55.920 56.400 0.320 0.000 0.784 117 E CB 1.616 31.468 29.700 0.253 0.000 1.225 117 E HN 0.723 nan 8.360 nan 0.000 0.412 118 L N 5.003 126.281 121.223 0.091 0.000 2.290 118 L HA 0.338 4.649 4.340 -0.048 0.000 0.284 118 L C -1.321 175.475 176.870 -0.123 0.000 1.078 118 L CA 0.163 54.850 54.840 -0.254 0.000 0.815 118 L CB 0.504 42.406 42.059 -0.261 0.000 1.162 118 L HN 0.604 nan 8.230 nan 0.000 0.435 119 H N 5.606 124.513 119.070 -0.271 0.000 2.511 119 H HA 0.459 4.986 4.556 -0.049 0.000 0.328 119 H C -0.948 174.251 175.328 -0.215 0.000 1.044 119 H CA -0.886 55.061 56.048 -0.168 0.000 1.212 119 H CB 1.302 30.986 29.762 -0.130 0.000 1.428 119 H HN 0.510 nan 8.280 nan 0.000 0.483 120 L N 4.669 125.920 121.223 0.046 0.000 2.264 120 L HA 0.262 4.573 4.340 -0.048 0.000 0.287 120 L C -0.473 176.384 176.870 -0.022 0.000 1.039 120 L CA -0.682 54.163 54.840 0.009 0.000 0.829 120 L CB 1.071 43.167 42.059 0.062 0.000 1.211 120 L HN 0.368 nan 8.230 nan 0.000 0.427 121 V N 2.880 122.755 119.914 -0.064 0.000 2.432 121 V HA 0.341 4.432 4.120 -0.048 0.000 0.275 121 V C -0.378 175.694 176.094 -0.036 0.000 1.043 121 V CA -0.526 61.797 62.300 0.037 0.000 0.925 121 V CB 0.778 32.704 31.823 0.173 0.000 0.985 121 V HN 0.625 nan 8.190 nan 0.000 0.466 122 H N 3.380 122.541 119.070 0.153 0.000 2.747 122 H HA 0.695 5.223 4.556 -0.046 0.000 0.371 122 H C -0.765 174.796 175.328 0.389 0.000 1.161 122 H CA -0.724 55.443 56.048 0.198 0.000 1.167 122 H CB 1.690 31.515 29.762 0.105 0.000 1.732 122 H HN 0.762 nan 8.280 nan 0.000 0.544 123 W N 0.666 122.205 121.300 0.398 0.000 2.915 123 W HA 0.399 5.030 4.660 -0.049 0.000 0.337 123 W C -0.765 175.781 176.519 0.046 0.000 1.102 123 W CA -0.913 56.602 57.345 0.282 0.000 1.224 123 W CB 1.018 30.645 29.460 0.278 0.000 1.416 123 W HN 0.461 nan 8.180 nan 0.000 0.503 124 N N 3.235 121.940 118.700 0.008 0.000 2.427 124 N HA -0.004 4.707 4.740 -0.048 0.000 0.269 124 N C 0.698 176.083 175.510 -0.208 0.000 1.235 124 N CA 0.618 53.300 53.050 -0.612 0.000 0.934 124 N CB 0.779 38.969 38.487 -0.496 0.000 1.121 124 N HN 0.534 nan 8.380 nan 0.000 0.480 128 Y N 1.796 122.145 120.300 0.082 0.000 2.490 128 Y HA 0.316 4.838 4.550 -0.048 0.000 0.281 128 Y C 1.920 177.884 175.900 0.105 0.000 1.174 128 Y CA 0.839 58.986 58.100 0.079 0.000 1.295 128 Y CB 0.690 39.171 38.460 0.035 0.000 1.062 128 Y HN 0.463 nan 8.280 nan 0.000 0.522 129 G N 0.554 109.561 108.800 0.345 0.000 2.507 129 G HA2 -0.375 3.556 3.960 -0.048 0.000 0.240 129 G HA3 -0.375 3.556 3.960 -0.048 0.000 0.240 129 G C -0.008 174.965 174.900 0.121 0.000 1.119 129 G CA 0.874 46.134 45.100 0.267 0.000 0.664 129 G HN 0.545 nan 8.290 nan 0.000 0.516 130 D N -2.296 117.985 120.400 -0.198 0.000 2.643 130 D HA 0.576 5.187 4.640 -0.048 0.000 0.283 130 D C 0.593 176.316 176.300 -0.962 0.000 1.242 130 D CA -0.314 53.248 54.000 -0.730 0.000 0.863 130 D CB -0.081 40.531 40.800 -0.314 0.000 1.382 130 D HN 0.211 nan 8.370 nan 0.000 0.444 131 F N 0.659 119.864 119.950 -1.240 0.000 2.102 131 F HA 0.130 4.631 4.527 -0.045 0.000 0.298 131 F C 2.164 177.726 175.800 -0.397 0.000 1.105 131 F CA 2.299 59.767 58.000 -0.886 0.000 1.239 131 F CB -0.374 38.198 39.000 -0.713 0.000 0.991 131 F HN 0.508 nan 8.300 nan 0.000 0.474 132 G N -0.015 108.628 108.800 -0.262 0.000 2.471 132 G HA2 -0.174 3.757 3.960 -0.048 0.000 0.219 132 G HA3 -0.174 3.757 3.960 -0.048 0.000 0.219 132 G C 1.700 176.441 174.900 -0.265 0.000 1.125 132 G CA 0.462 45.425 45.100 -0.227 0.000 0.775 132 G HN 0.165 nan 8.290 nan 0.000 0.548 133 K N 0.652 120.902 120.400 -0.249 0.000 2.211 133 K HA 0.271 4.562 4.320 -0.048 0.000 0.201 133 K C 2.829 179.236 176.600 -0.321 0.000 1.052 133 K CA 0.824 56.985 56.287 -0.209 0.000 0.973 133 K CB -0.509 31.930 32.500 -0.100 0.000 0.766 133 K HN 0.201 nan 8.250 nan 0.000 0.466 134 A N 1.683 124.317 122.820 -0.311 0.000 1.892 134 A HA -0.167 4.124 4.320 -0.048 0.000 0.218 134 A C 2.241 179.582 177.584 -0.404 0.000 1.188 134 A CA 2.359 54.213 52.037 -0.305 0.000 0.631 134 A CB -0.995 17.994 19.000 -0.019 0.000 0.822 134 A HN 0.150 nan 8.150 nan 0.000 0.447 135 V N -3.105 116.512 119.914 -0.495 0.000 3.078 135 V HA -0.133 3.958 4.120 -0.048 0.000 0.265 135 V C 1.592 177.519 176.094 -0.277 0.000 1.122 135 V CA 1.844 63.902 62.300 -0.403 0.000 1.141 135 V CB -0.768 30.778 31.823 -0.462 0.000 0.735 135 V HN 0.497 nan 8.190 nan 0.000 0.498 136 Q N 0.226 119.851 119.800 -0.291 0.000 2.365 136 Q HA 0.242 4.553 4.340 -0.048 0.000 0.203 136 Q C 0.174 176.026 176.000 -0.247 0.000 0.929 136 Q CA 0.410 56.078 55.803 -0.226 0.000 0.948 136 Q CB 0.309 28.925 28.738 -0.203 0.000 1.043 136 Q HN 0.715 nan 8.270 nan 0.000 0.505 137 Q N -0.295 119.312 119.800 -0.322 0.000 2.387 137 Q HA 0.284 4.595 4.340 -0.048 0.000 0.273 137 Q C -1.855 174.056 176.000 -0.149 0.000 1.089 137 Q CA -1.984 53.638 55.803 -0.302 0.000 0.824 137 Q CB 1.666 29.997 28.738 -0.680 0.000 1.367 137 Q HN -0.121 nan 8.270 nan 0.000 0.443 138 P HA -0.115 nan 4.420 nan 0.000 0.220 138 P C 0.126 177.447 177.300 0.034 0.000 1.148 138 P CA 1.284 64.381 63.100 -0.005 0.000 0.803 138 P CB 0.348 32.058 31.700 0.017 0.000 0.782 139 D N -1.529 118.923 120.400 0.088 0.000 2.670 139 D HA 0.157 4.768 4.640 -0.048 0.000 0.255 139 D C 1.550 178.013 176.300 0.271 0.000 1.286 139 D CA -0.499 53.607 54.000 0.177 0.000 0.830 139 D CB -0.946 39.982 40.800 0.214 0.000 1.065 139 D HN 0.013 nan 8.370 nan 0.000 0.486 140 G N 0.176 109.053 108.800 0.128 0.000 2.421 140 G HA2 0.095 4.026 3.960 -0.048 0.000 0.217 140 G HA3 0.095 4.026 3.960 -0.048 0.000 0.217 140 G C 0.622 175.680 174.900 0.264 0.000 1.143 140 G CA 0.321 45.502 45.100 0.135 0.000 0.784 140 G HN 0.289 nan 8.290 nan 0.000 0.541 141 L N -0.510 120.849 121.223 0.226 0.000 2.333 141 L HA 0.736 5.047 4.340 -0.048 0.000 0.263 141 L C -0.762 176.177 176.870 0.115 0.000 1.014 141 L CA -1.152 53.852 54.840 0.274 0.000 0.820 141 L CB 2.427 44.527 42.059 0.068 0.000 1.352 141 L HN 0.042 nan 8.230 nan 0.000 0.421 142 A N 1.676 124.504 122.820 0.012 0.000 2.335 142 A HA 0.719 5.010 4.320 -0.048 0.000 0.304 142 A C -1.076 176.364 177.584 -0.242 0.000 1.118 142 A CA -0.431 51.389 52.037 -0.361 0.000 0.757 142 A CB 1.518 20.035 19.000 -0.806 0.000 1.188 142 A HN 0.319 nan 8.150 nan 0.000 0.460 143 V N 3.289 122.897 119.914 -0.511 0.000 2.398 143 V HA 0.363 4.454 4.120 -0.048 0.000 0.286 143 V C -0.390 175.522 176.094 -0.304 0.000 1.026 143 V CA -0.538 61.468 62.300 -0.491 0.000 0.868 143 V CB 1.313 32.434 31.823 -1.170 0.000 0.982 143 V HN 0.794 nan 8.190 nan 0.000 0.443 144 L N 4.890 126.085 121.223 -0.048 0.000 2.265 144 L HA 0.742 5.053 4.340 -0.048 0.000 0.288 144 L C 0.649 177.592 176.870 0.121 0.000 1.058 144 L CA 0.492 55.334 54.840 0.003 0.000 0.809 144 L CB 0.881 42.968 42.059 0.046 0.000 1.179 144 L HN 0.740 nan 8.230 nan 0.000 0.429 145 G N 6.232 115.151 108.800 0.197 0.000 2.343 145 G HA2 0.628 4.559 3.960 -0.048 0.000 0.319 145 G HA3 0.628 4.559 3.960 -0.048 0.000 0.319 145 G C -0.879 173.989 174.900 -0.053 0.000 1.126 145 G CA -0.422 44.831 45.100 0.255 0.000 0.889 145 G HN 0.565 nan 8.290 nan 0.000 0.457 146 I N 1.632 122.147 120.570 -0.091 0.000 2.466 146 I HA 0.316 4.458 4.170 -0.048 0.000 0.289 146 I C -0.805 175.225 176.117 -0.144 0.000 1.026 146 I CA -0.662 60.558 61.300 -0.133 0.000 1.078 146 I CB 2.042 40.028 38.000 -0.024 0.000 1.249 146 I HN 0.232 nan 8.210 nan 0.000 0.429 147 F N 5.836 125.765 119.950 -0.034 0.000 2.389 147 F HA 0.411 4.908 4.527 -0.049 0.000 0.337 147 F C -0.003 175.743 175.800 -0.091 0.000 1.112 147 F CA -0.428 57.473 58.000 -0.165 0.000 1.192 147 F CB 0.705 39.235 39.000 -0.783 0.000 1.185 147 F HN 0.164 nan 8.300 nan 0.000 0.552 148 L N 3.212 124.587 121.223 0.252 0.000 2.341 148 L HA 0.431 4.742 4.340 -0.048 0.000 0.278 148 L C -0.306 176.706 176.870 0.238 0.000 1.005 148 L CA -0.602 54.361 54.840 0.207 0.000 0.818 148 L CB 1.650 43.845 42.059 0.226 0.000 1.259 148 L HN 0.588 nan 8.230 nan 0.000 0.418 149 K N 2.081 122.600 120.400 0.198 0.000 2.221 149 K HA 0.781 5.073 4.320 -0.048 0.000 0.243 149 K C -1.066 175.595 176.600 0.101 0.000 0.968 149 K CA -0.931 55.484 56.287 0.214 0.000 0.846 149 K CB 1.879 34.525 32.500 0.244 0.000 1.141 149 K HN 0.170 nan 8.250 nan 0.000 0.434 150 V N 1.504 121.458 119.914 0.066 0.000 2.461 150 V HA 0.463 4.554 4.120 -0.048 0.000 0.275 150 V C 0.578 176.684 176.094 0.019 0.000 1.047 150 V CA 0.640 62.951 62.300 0.018 0.000 0.955 150 V CB 0.393 32.216 31.823 -0.000 0.000 0.988 150 V HN 1.105 nan 8.190 nan 0.000 0.471 151 G N 3.419 112.224 108.800 0.009 0.000 2.947 151 G HA2 0.230 4.161 3.960 -0.048 0.000 0.115 151 G HA3 0.230 4.161 3.960 -0.048 0.000 0.115 151 G C -0.283 174.619 174.900 0.003 0.000 1.214 151 G CA -0.180 44.927 45.100 0.011 0.000 1.324 151 G HN 0.535 nan 8.290 nan 0.000 0.645 152 S N 0.762 116.467 115.700 0.009 0.000 2.585 152 S HA 0.570 5.011 4.470 -0.048 0.000 0.273 152 S C 0.742 175.343 174.600 0.003 0.000 1.339 152 S CA 0.224 58.428 58.200 0.006 0.000 1.028 152 S CB 1.131 64.338 63.200 0.012 0.000 0.906 152 S HN 1.152 nan 8.310 nan 0.000 0.528 153 A N 2.036 124.856 122.820 0.000 0.000 2.445 153 A HA 0.378 4.669 4.320 -0.048 0.000 0.242 153 A C 0.160 177.755 177.584 0.019 0.000 1.075 153 A CA -0.106 51.931 52.037 -0.000 0.000 0.777 153 A CB 0.048 19.049 19.000 0.002 0.000 1.013 153 A HN 0.607 nan 8.150 nan 0.000 0.493 154 K N 2.757 123.174 120.400 0.028 0.000 2.281 154 K HA 0.454 4.745 4.320 -0.048 0.000 0.272 154 K C -2.200 174.444 176.600 0.074 0.000 1.048 154 K CA -2.099 54.222 56.287 0.056 0.000 0.898 154 K CB 1.175 33.722 32.500 0.079 0.000 1.128 154 K HN 0.289 nan 8.250 nan 0.000 0.460 155 P HA -0.120 nan 4.420 nan 0.000 0.216 155 P C 0.857 178.225 177.300 0.114 0.000 1.153 155 P CA 1.189 64.333 63.100 0.073 0.000 0.858 155 P CB 0.228 31.959 31.700 0.052 0.000 0.789 156 G N -0.995 107.880 108.800 0.125 0.000 2.679 156 G HA2 -0.126 3.805 3.960 -0.048 0.000 0.212 156 G HA3 -0.126 3.805 3.960 -0.048 0.000 0.212 156 G C 1.192 176.301 174.900 0.348 0.000 1.137 156 G CA 0.057 45.260 45.100 0.172 0.000 0.787 156 G HN 0.231 nan 8.290 nan 0.000 0.534 157 L N -0.405 120.994 121.223 0.293 0.000 2.554 157 L HA 0.346 4.657 4.340 -0.048 0.000 0.225 157 L C 2.382 179.423 176.870 0.286 0.000 1.104 157 L CA 0.739 55.792 54.840 0.356 0.000 0.866 157 L CB 0.246 42.453 42.059 0.247 0.000 1.047 157 L HN 0.146 nan 8.230 nan 0.000 0.468 158 Q N 0.200 120.133 119.800 0.222 0.000 2.124 158 Q HA -0.218 4.094 4.340 -0.048 0.000 0.202 158 Q C 2.098 178.209 176.000 0.185 0.000 0.977 158 Q CA 1.788 57.686 55.803 0.157 0.000 0.850 158 Q CB -0.036 28.767 28.738 0.109 0.000 0.901 158 Q HN 0.424 nan 8.270 nan 0.000 0.429 159 K N -1.209 119.364 120.400 0.288 0.000 2.147 159 K HA -0.093 4.198 4.320 -0.048 0.000 0.205 159 K C 1.831 178.618 176.600 0.311 0.000 1.049 159 K CA 1.231 57.714 56.287 0.326 0.000 0.936 159 K CB 0.032 32.798 32.500 0.444 0.000 0.722 159 K HN 0.068 nan 8.250 nan 0.000 0.446 160 V N 0.216 120.270 119.914 0.232 0.000 2.379 160 V HA -0.188 3.903 4.120 -0.048 0.000 0.245 160 V C 2.101 178.107 176.094 -0.146 0.000 1.044 160 V CA 1.280 63.544 62.300 -0.060 0.000 1.036 160 V CB -0.115 31.736 31.823 0.048 0.000 0.664 160 V HN 0.075 nan 8.190 nan 0.000 0.453 161 V N 0.229 120.140 119.914 -0.005 0.000 2.343 161 V HA -0.260 3.831 4.120 -0.048 0.000 0.247 161 V C 2.247 178.289 176.094 -0.086 0.000 1.051 161 V CA 2.202 64.479 62.300 -0.039 0.000 1.036 161 V CB -0.635 31.201 31.823 0.022 0.000 0.654 161 V HN 0.550 nan 8.190 nan 0.000 0.451 162 D N -0.642 119.742 120.400 -0.026 0.000 2.264 162 D HA -0.104 4.507 4.640 -0.048 0.000 0.208 162 D C 1.881 178.146 176.300 -0.058 0.000 0.966 162 D CA 1.003 54.989 54.000 -0.022 0.000 0.864 162 D CB 0.031 40.849 40.800 0.030 0.000 0.933 162 D HN 0.357 nan 8.370 nan 0.000 0.499 163 V N 0.512 120.364 119.914 -0.105 0.000 3.541 163 V HA -0.002 4.089 4.120 -0.048 0.000 0.267 163 V C 2.020 177.968 176.094 -0.244 0.000 1.213 163 V CA 0.331 62.545 62.300 -0.143 0.000 1.149 163 V CB -0.201 31.548 31.823 -0.123 0.000 0.822 163 V HN 0.142 nan 8.190 nan 0.000 0.462 164 L N -0.386 120.650 121.223 -0.311 0.000 2.127 164 L HA -0.164 4.147 4.340 -0.048 0.000 0.211 164 L C 2.264 178.997 176.870 -0.228 0.000 1.089 164 L CA 1.723 56.340 54.840 -0.371 0.000 0.757 164 L CB -0.713 41.077 42.059 -0.448 0.000 0.899 164 L HN 0.316 nan 8.230 nan 0.000 0.434 165 D N -0.304 120.002 120.400 -0.155 0.000 2.218 165 D HA -0.139 4.473 4.640 -0.048 0.000 0.204 165 D C 2.320 178.563 176.300 -0.095 0.000 0.976 165 D CA 1.570 55.507 54.000 -0.104 0.000 0.853 165 D CB 0.113 40.869 40.800 -0.073 0.000 0.939 165 D HN 0.345 nan 8.370 nan 0.000 0.481 166 S N 0.035 115.672 115.700 -0.106 0.000 2.562 166 S HA -0.038 4.403 4.470 -0.048 0.000 0.221 166 S C 1.380 175.921 174.600 -0.098 0.000 0.975 166 S CA -0.140 58.008 58.200 -0.087 0.000 0.918 166 S CB -0.432 62.726 63.200 -0.070 0.000 0.772 166 S HN 0.398 nan 8.310 nan 0.000 0.531 167 I N -2.409 118.081 120.570 -0.133 0.000 3.176 167 I HA 0.510 4.651 4.170 -0.048 0.000 0.339 167 I C 1.017 177.072 176.117 -0.104 0.000 1.505 167 I CA -0.734 60.493 61.300 -0.122 0.000 0.969 167 I CB 0.411 38.316 38.000 -0.159 0.000 1.636 167 I HN -0.048 nan 8.210 nan 0.000 0.523 168 K N 1.673 122.022 120.400 -0.086 0.000 2.147 168 K HA -0.040 4.251 4.320 -0.048 0.000 0.205 168 K C 0.642 177.216 176.600 -0.044 0.000 1.049 168 K CA 1.795 58.041 56.287 -0.069 0.000 0.936 168 K CB 0.138 32.605 32.500 -0.054 0.000 0.722 168 K HN 0.708 nan 8.250 nan 0.000 0.446 169 T N -1.970 112.562 114.554 -0.036 0.000 2.930 169 T HA 0.247 4.568 4.350 -0.048 0.000 0.290 169 T C -0.750 173.936 174.700 -0.023 0.000 1.052 169 T CA -1.127 60.961 62.100 -0.021 0.000 1.017 169 T CB 1.895 70.755 68.868 -0.013 0.000 1.137 169 T HN 0.050 nan 8.240 nan 0.000 0.511 170 K N 0.041 120.429 120.400 -0.020 0.000 2.484 170 K HA 0.325 4.616 4.320 -0.048 0.000 0.280 170 K C 1.410 177.989 176.600 -0.034 0.000 1.013 170 K CA 1.294 57.559 56.287 -0.037 0.000 1.029 170 K CB -0.616 31.853 32.500 -0.051 0.000 0.902 170 K HN 1.141 nan 8.250 nan 0.000 0.481 171 G N 3.127 111.906 108.800 -0.034 0.000 2.241 171 G HA2 -0.254 3.677 3.960 -0.048 0.000 0.244 171 G HA3 -0.254 3.677 3.960 -0.048 0.000 0.244 171 G C -0.238 174.646 174.900 -0.027 0.000 0.998 171 G CA 0.059 45.143 45.100 -0.027 0.000 0.621 171 G HN 0.609 nan 8.290 nan 0.000 0.519 172 K N 1.296 121.677 120.400 -0.032 0.000 2.355 172 K HA 0.487 4.778 4.320 -0.048 0.000 0.270 172 K C 0.438 177.010 176.600 -0.046 0.000 1.003 172 K CA 0.861 57.125 56.287 -0.039 0.000 0.957 172 K CB 1.147 33.620 32.500 -0.046 0.000 0.939 172 K HN 0.702 nan 8.250 nan 0.000 0.482 173 S N -0.385 115.286 115.700 -0.047 0.000 2.588 173 S HA 0.801 5.242 4.470 -0.048 0.000 0.275 173 S C -1.330 173.239 174.600 -0.052 0.000 1.130 173 S CA -1.036 57.130 58.200 -0.055 0.000 0.855 173 S CB 2.184 65.358 63.200 -0.043 0.000 1.116 173 S HN 0.691 nan 8.310 nan 0.000 0.472 174 A N 1.010 123.796 122.820 -0.057 0.000 2.539 174 A HA 0.722 5.013 4.320 -0.048 0.000 0.296 174 A C -1.345 176.246 177.584 0.013 0.000 1.073 174 A CA -0.814 51.207 52.037 -0.027 0.000 0.700 174 A CB 0.983 19.959 19.000 -0.041 0.000 1.296 174 A HN 0.791 nan 8.150 nan 0.000 0.405 175 D N 0.294 120.713 120.400 0.033 0.000 2.443 175 D HA 0.358 4.969 4.640 -0.048 0.000 0.239 175 D C -1.193 175.194 176.300 0.145 0.000 1.136 175 D CA 1.296 55.326 54.000 0.049 0.000 0.879 175 D CB 0.666 41.476 40.800 0.018 0.000 1.195 175 D HN 0.334 nan 8.370 nan 0.000 0.443 176 F N 1.741 121.634 119.950 -0.096 0.000 3.065 176 F HA 0.085 4.590 4.527 -0.037 0.000 0.383 176 F C -0.330 175.418 175.800 -0.087 0.000 1.259 176 F CA -0.545 57.394 58.000 -0.101 0.000 1.217 176 F CB 0.453 39.352 39.000 -0.168 0.000 2.042 176 F HN 0.109 nan 8.300 nan 0.000 0.641 177 T N -0.886 113.515 114.554 -0.255 0.000 2.934 177 T HA 0.408 4.729 4.350 -0.048 0.000 0.283 177 T C 0.267 174.829 174.700 -0.230 0.000 1.005 177 T CA -0.316 61.666 62.100 -0.196 0.000 1.041 177 T CB 1.371 70.179 68.868 -0.100 0.000 1.042 177 T HN 0.485 nan 8.240 nan 0.000 0.505 178 N N -1.153 117.476 118.700 -0.120 0.000 2.754 178 N HA -0.178 4.534 4.740 -0.048 0.000 0.248 178 N C -1.105 174.363 175.510 -0.069 0.000 1.093 178 N CA 0.490 53.495 53.050 -0.075 0.000 0.699 178 N CB -1.873 36.572 38.487 -0.070 0.000 1.016 178 N HN 0.648 nan 8.380 nan 0.000 0.552 179 F N 1.311 121.138 119.950 -0.206 0.000 2.420 179 F HA 0.437 4.940 4.527 -0.040 0.000 0.342 179 F C -0.058 175.827 175.800 0.141 0.000 1.113 179 F CA -1.196 56.752 58.000 -0.087 0.000 1.059 179 F CB 1.022 39.952 39.000 -0.117 0.000 1.128 179 F HN -0.029 nan 8.300 nan 0.000 0.475 180 D N 8.074 128.049 120.400 -0.708 0.000 2.392 180 D HA 0.312 4.923 4.640 -0.048 0.000 0.228 180 D C -1.982 174.037 176.300 -0.467 0.000 1.074 180 D CA -2.481 51.305 54.000 -0.356 0.000 0.838 180 D CB 1.870 42.531 40.800 -0.231 0.000 1.067 180 D HN 0.290 nan 8.370 nan 0.000 0.511 181 P HA 0.032 nan 4.420 nan 0.000 0.242 181 P C 0.990 178.342 177.300 0.088 0.000 1.197 181 P CA 0.152 63.295 63.100 0.073 0.000 0.765 181 P CB 0.387 32.108 31.700 0.036 0.000 0.936 182 R N -0.082 120.465 120.500 0.078 0.000 2.148 182 R HA -0.004 4.307 4.340 -0.048 0.000 0.227 182 R C 2.374 178.690 176.300 0.026 0.000 1.103 182 R CA 1.310 57.465 56.100 0.092 0.000 0.983 182 R CB -0.899 29.435 30.300 0.057 0.000 0.874 182 R HN 0.225 nan 8.270 nan 0.000 0.451 183 G N 0.226 109.008 108.800 -0.029 0.000 2.776 183 G HA2 -0.086 3.845 3.960 -0.048 0.000 0.209 183 G HA3 -0.086 3.845 3.960 -0.048 0.000 0.209 183 G C 1.071 176.010 174.900 0.064 0.000 1.145 183 G CA 0.122 45.222 45.100 -0.001 0.000 0.791 183 G HN 0.176 nan 8.290 nan 0.000 0.530 184 L N 0.045 121.311 121.223 0.072 0.000 2.640 184 L HA 0.398 4.709 4.340 -0.048 0.000 0.230 184 L C 0.343 177.243 176.870 0.050 0.000 1.123 184 L CA -0.209 54.680 54.840 0.082 0.000 0.900 184 L CB 0.131 42.208 42.059 0.030 0.000 1.146 184 L HN 0.043 nan 8.230 nan 0.000 0.484 185 L N 1.510 122.756 121.223 0.039 0.000 2.334 185 L HA 0.410 4.721 4.340 -0.048 0.000 0.277 185 L C -1.825 175.051 176.870 0.010 0.000 1.075 185 L CA -1.880 52.970 54.840 0.016 0.000 0.804 185 L CB 0.647 42.704 42.059 -0.004 0.000 1.174 185 L HN -0.136 nan 8.230 nan 0.000 0.438 186 P HA 0.026 nan 4.420 nan 0.000 0.275 186 P C 0.153 177.442 177.300 -0.018 0.000 1.266 186 P CA -0.391 62.707 63.100 -0.003 0.000 0.793 186 P CB 0.935 32.630 31.700 -0.008 0.000 1.074 187 E N -0.175 120.011 120.200 -0.022 0.000 2.106 187 E HA -0.077 4.244 4.350 -0.048 0.000 0.192 187 E C 0.486 177.060 176.600 -0.044 0.000 0.984 187 E CA 0.548 56.931 56.400 -0.029 0.000 0.806 187 E CB 0.051 29.735 29.700 -0.027 0.000 0.750 187 E HN 0.377 nan 8.360 nan 0.000 0.458 188 S N -0.380 115.286 115.700 -0.057 0.000 2.541 188 S HA 0.302 4.743 4.470 -0.048 0.000 0.283 188 S C 0.345 174.904 174.600 -0.069 0.000 1.196 188 S CA -0.721 57.433 58.200 -0.077 0.000 1.062 188 S CB 1.107 64.234 63.200 -0.122 0.000 1.009 188 S HN 0.295 nan 8.310 nan 0.000 0.502 189 L N 2.775 123.967 121.223 -0.052 0.000 2.872 189 L HA 0.340 4.651 4.340 -0.048 0.000 0.245 189 L C -0.210 176.698 176.870 0.062 0.000 1.211 189 L CA -0.404 54.429 54.840 -0.010 0.000 1.013 189 L CB -0.057 41.994 42.059 -0.013 0.000 1.326 189 L HN 0.532 nan 8.230 nan 0.000 0.525 190 D N 1.460 121.817 120.400 -0.072 0.000 2.472 190 D HA 0.182 4.793 4.640 -0.048 0.000 0.237 190 D C -0.426 175.832 176.300 -0.070 0.000 1.141 190 D CA 0.869 54.779 54.000 -0.151 0.000 0.875 190 D CB 0.671 41.162 40.800 -0.515 0.000 1.192 190 D HN 0.150 nan 8.370 nan 0.000 0.450 191 Y N -1.581 118.690 120.300 -0.048 0.000 2.670 191 Y HA 0.587 5.108 4.550 -0.048 0.000 0.334 191 Y C -1.318 174.586 175.900 0.007 0.000 1.185 191 Y CA -1.489 56.576 58.100 -0.058 0.000 1.053 191 Y CB 0.934 39.400 38.460 0.010 0.000 1.298 191 Y HN 0.242 nan 8.280 nan 0.000 0.459 192 W N 0.560 122.129 121.300 0.448 0.000 2.578 192 W HA 0.643 5.274 4.660 -0.049 0.000 0.346 192 W C -0.694 176.078 176.519 0.423 0.000 1.075 192 W CA -0.762 56.779 57.345 0.326 0.000 1.233 192 W CB 2.219 31.825 29.460 0.243 0.000 1.358 192 W HN 0.698 nan 8.180 nan 0.000 0.574 193 T N 1.922 116.844 114.554 0.614 0.000 2.933 193 T HA 0.613 4.934 4.350 -0.048 0.000 0.305 193 T C -1.645 173.323 174.700 0.447 0.000 1.092 193 T CA -0.231 62.143 62.100 0.456 0.000 1.008 193 T CB 1.255 70.340 68.868 0.363 0.000 1.102 193 T HN 0.345 nan 8.240 nan 0.000 0.469 194 Y N 1.831 122.262 120.300 0.219 0.000 2.689 194 Y HA 0.815 5.336 4.550 -0.049 0.000 0.333 194 Y C -3.318 172.709 175.900 0.212 0.000 1.208 194 Y CA -2.694 55.513 58.100 0.177 0.000 1.055 194 Y CB 0.420 38.966 38.460 0.143 0.000 1.304 194 Y HN 0.379 nan 8.280 nan 0.000 0.455 195 P HA 0.579 nan 4.420 nan 0.000 0.296 195 P C -0.503 176.844 177.300 0.079 0.000 1.306 195 P CA 0.223 63.338 63.100 0.025 0.000 0.818 195 P CB 1.948 33.707 31.700 0.098 0.000 0.969 196 G N 1.432 110.281 108.800 0.081 0.000 2.871 196 G HA2 0.640 4.571 3.960 -0.048 0.000 0.282 196 G HA3 0.640 4.571 3.960 -0.048 0.000 0.282 196 G C -1.096 173.963 174.900 0.267 0.000 1.212 196 G CA -0.427 44.838 45.100 0.275 0.000 0.812 196 G HN 0.609 nan 8.290 nan 0.000 0.547 197 S N -1.366 114.572 115.700 0.397 0.000 2.704 197 S HA 0.746 5.187 4.470 -0.048 0.000 0.296 197 S C -0.368 174.444 174.600 0.353 0.000 1.138 197 S CA -0.766 57.593 58.200 0.266 0.000 0.875 197 S CB 1.208 64.516 63.200 0.180 0.000 1.151 197 S HN 0.630 nan 8.310 nan 0.000 0.500 198 L N 1.366 122.699 121.223 0.183 0.000 2.467 198 L HA 0.251 4.562 4.340 -0.048 0.000 0.270 198 L C 1.748 178.744 176.870 0.209 0.000 1.205 198 L CA 0.137 55.093 54.840 0.193 0.000 0.828 198 L CB 0.611 42.697 42.059 0.046 0.000 1.101 198 L HN 1.104 nan 8.230 nan 0.000 0.479 199 T N -3.598 111.124 114.554 0.280 0.000 3.069 199 T HA 0.104 4.425 4.350 -0.048 0.000 0.252 199 T C 0.475 175.285 174.700 0.184 0.000 1.053 199 T CA 0.083 62.335 62.100 0.252 0.000 0.964 199 T CB -0.202 68.829 68.868 0.273 0.000 1.005 199 T HN 0.733 nan 8.240 nan 0.000 0.532 200 T N -1.021 113.495 114.554 -0.063 0.000 2.916 200 T HA 0.657 4.978 4.350 -0.048 0.000 0.292 200 T C -3.321 170.800 174.700 -0.965 0.000 1.064 200 T CA -2.479 59.247 62.100 -0.623 0.000 1.011 200 T CB 1.498 70.124 68.868 -0.404 0.000 1.152 200 T HN -0.239 nan 8.240 nan 0.000 0.510 201 P HA 0.147 nan 4.420 nan 0.000 0.265 201 P C -1.765 174.889 177.300 -1.076 0.000 1.187 201 P CA -0.989 61.021 63.100 -1.816 0.000 0.766 201 P CB 0.129 30.067 31.700 -2.937 0.000 0.820 202 P HA 0.151 nan 4.420 nan 0.000 0.256 202 P C 0.110 177.154 177.300 -0.426 0.000 1.384 202 P CA 0.103 62.782 63.100 -0.702 0.000 0.879 202 P CB -0.028 31.519 31.700 -0.255 0.000 1.403 203 L N -2.850 118.133 121.223 -0.399 0.000 4.232 203 L HA -0.215 4.096 4.340 -0.048 0.000 0.415 203 L C 0.404 177.237 176.870 -0.061 0.000 1.168 203 L CA 0.186 54.914 54.840 -0.185 0.000 0.966 203 L CB -2.253 39.713 42.059 -0.156 0.000 2.052 203 L HN 0.103 nan 8.230 nan 0.000 0.887 204 L N 0.884 122.065 121.223 -0.069 0.000 2.456 204 L HA 0.042 4.353 4.340 -0.048 0.000 0.272 204 L C 1.226 178.095 176.870 -0.001 0.000 1.189 204 L CA 0.350 55.167 54.840 -0.038 0.000 0.846 204 L CB 0.276 42.290 42.059 -0.075 0.000 1.111 204 L HN 0.132 nan 8.230 nan 0.000 0.475 205 E N 2.444 122.650 120.200 0.010 0.000 1.979 205 E HA 0.072 4.394 4.350 -0.048 0.000 0.285 205 E C 0.135 176.739 176.600 0.007 0.000 1.188 205 E CA -0.232 56.189 56.400 0.035 0.000 1.214 205 E CB 0.070 29.798 29.700 0.046 0.000 1.210 205 E HN 0.700 nan 8.360 nan 0.000 0.477 206 C N -1.018 118.274 119.300 -0.012 0.000 3.365 206 C HA 0.422 4.853 4.460 -0.048 0.000 0.266 206 C C 0.338 175.301 174.990 -0.044 0.000 1.631 206 C CA -0.664 58.329 59.018 -0.042 0.000 1.789 206 C CB -0.964 26.719 27.740 -0.095 0.000 3.088 206 C HN 0.155 nan 8.230 nan 0.000 0.547 207 V N 1.796 121.673 119.914 -0.061 0.000 2.513 207 V HA 0.509 4.600 4.120 -0.048 0.000 0.299 207 V C 0.040 175.998 176.094 -0.227 0.000 1.035 207 V CA 0.305 62.480 62.300 -0.210 0.000 0.889 207 V CB 1.910 33.494 31.823 -0.398 0.000 0.988 207 V HN 0.436 nan 8.190 nan 0.000 0.440 208 T N 4.283 118.667 114.554 -0.282 0.000 2.753 208 T HA 0.323 4.644 4.350 -0.048 0.000 0.297 208 T C -0.549 173.902 174.700 -0.415 0.000 0.981 208 T CA -0.069 61.877 62.100 -0.257 0.000 0.956 208 T CB 0.168 68.905 68.868 -0.219 0.000 0.936 208 T HN 0.557 nan 8.240 nan 0.000 0.463 209 W N 3.438 124.513 121.300 -0.375 0.000 2.272 209 W HA 0.543 5.172 4.660 -0.052 0.000 0.318 209 W C 0.046 176.435 176.519 -0.216 0.000 1.255 209 W CA -0.717 56.427 57.345 -0.335 0.000 1.200 209 W CB 0.558 29.663 29.460 -0.592 0.000 1.170 209 W HN 0.458 nan 8.180 nan 0.000 0.549 210 I N 4.511 125.109 120.570 0.045 0.000 2.466 210 I HA 0.193 4.334 4.170 -0.048 0.000 0.279 210 I C -0.815 175.372 176.117 0.118 0.000 1.033 210 I CA -0.801 60.497 61.300 -0.003 0.000 1.123 210 I CB 0.766 38.592 38.000 -0.290 0.000 1.237 210 I HN -0.083 nan 8.210 nan 0.000 0.460 211 V N 6.934 126.999 119.914 0.250 0.000 2.370 211 V HA 0.379 4.470 4.120 -0.048 0.000 0.283 211 V C 0.339 176.599 176.094 0.277 0.000 1.023 211 V CA -0.641 61.776 62.300 0.196 0.000 0.857 211 V CB 1.646 33.566 31.823 0.161 0.000 0.985 211 V HN 0.478 nan 8.190 nan 0.000 0.443 212 L N 4.455 125.740 121.223 0.105 0.000 2.380 212 L HA 0.297 4.608 4.340 -0.048 0.000 0.273 212 L C 1.669 178.601 176.870 0.103 0.000 1.138 212 L CA -0.115 54.766 54.840 0.068 0.000 0.832 212 L CB 0.443 42.504 42.059 0.003 0.000 1.124 212 L HN 0.722 nan 8.230 nan 0.000 0.454 213 K N 2.528 122.835 120.400 -0.155 0.000 2.097 213 K HA -0.102 4.189 4.320 -0.048 0.000 0.205 213 K C 0.674 177.278 176.600 0.006 0.000 1.050 213 K CA 1.073 57.203 56.287 -0.262 0.000 0.938 213 K CB 0.249 32.238 32.500 -0.851 0.000 0.718 213 K HN 0.644 nan 8.250 nan 0.000 0.442 214 E N 1.892 122.062 120.200 -0.049 0.000 2.167 214 E HA 0.183 4.504 4.350 -0.048 0.000 0.284 214 E C -2.422 174.203 176.600 0.041 0.000 1.016 214 E CA -2.857 53.535 56.400 -0.013 0.000 0.817 214 E CB 1.124 30.788 29.700 -0.059 0.000 1.080 214 E HN 0.108 nan 8.360 nan 0.000 0.397 215 P HA 0.141 nan 4.420 nan 0.000 0.274 215 P C -0.466 176.863 177.300 0.048 0.000 1.246 215 P CA -0.177 62.942 63.100 0.032 0.000 0.795 215 P CB 0.484 32.163 31.700 -0.036 0.000 1.006 216 I N -2.742 117.868 120.570 0.065 0.000 2.577 216 I HA 0.576 4.717 4.170 -0.048 0.000 0.305 216 I C -0.213 175.951 176.117 0.079 0.000 0.986 216 I CA -0.628 60.714 61.300 0.069 0.000 1.189 216 I CB 1.747 39.796 38.000 0.082 0.000 1.355 216 I HN 0.030 nan 8.210 nan 0.000 0.476 217 S N 3.115 118.853 115.700 0.063 0.000 2.541 217 S HA 0.683 5.125 4.470 -0.048 0.000 0.283 217 S C -0.253 174.370 174.600 0.038 0.000 1.196 217 S CA -0.648 57.584 58.200 0.054 0.000 1.062 217 S CB 1.700 64.924 63.200 0.040 0.000 1.009 217 S HN 0.629 nan 8.310 nan 0.000 0.502 218 V N 0.824 120.745 119.914 0.011 0.000 3.001 218 V HA 0.891 4.982 4.120 -0.048 0.000 0.314 218 V C -0.001 176.062 176.094 -0.052 0.000 1.099 218 V CA -1.075 61.203 62.300 -0.036 0.000 0.989 218 V CB 1.608 33.368 31.823 -0.104 0.000 1.040 218 V HN 0.853 nan 8.190 nan 0.000 0.434 219 S N 1.055 116.714 115.700 -0.069 0.000 2.632 219 S HA 0.315 4.756 4.470 -0.048 0.000 0.271 219 S C 1.337 175.879 174.600 -0.097 0.000 1.260 219 S CA 0.398 58.561 58.200 -0.062 0.000 1.010 219 S CB 1.263 64.435 63.200 -0.046 0.000 0.965 219 S HN 1.389 nan 8.310 nan 0.000 0.534 220 S N 0.968 116.626 115.700 -0.070 0.000 2.374 220 S HA -0.190 4.251 4.470 -0.048 0.000 0.227 220 S C 1.558 176.101 174.600 -0.096 0.000 1.037 220 S CA 2.025 60.181 58.200 -0.074 0.000 1.024 220 S CB -0.830 62.345 63.200 -0.043 0.000 0.861 220 S HN 0.823 nan 8.310 nan 0.000 0.456 221 E N 0.953 121.104 120.200 -0.081 0.000 2.106 221 E HA -0.091 4.230 4.350 -0.048 0.000 0.192 221 E C 2.367 178.891 176.600 -0.126 0.000 0.984 221 E CA 1.135 57.486 56.400 -0.080 0.000 0.806 221 E CB -0.232 29.435 29.700 -0.056 0.000 0.750 221 E HN 0.621 nan 8.360 nan 0.000 0.458 222 Q N -0.061 119.642 119.800 -0.162 0.000 2.046 222 Q HA -0.093 4.218 4.340 -0.048 0.000 0.200 222 Q C 2.184 177.921 176.000 -0.438 0.000 0.975 222 Q CA 1.439 57.097 55.803 -0.240 0.000 0.836 222 Q CB 0.004 28.606 28.738 -0.227 0.000 0.896 222 Q HN 0.189 nan 8.270 nan 0.000 0.428 223 V N 1.134 120.768 119.914 -0.466 0.000 2.667 223 V HA -0.202 3.889 4.120 -0.048 0.000 0.252 223 V C 2.131 178.005 176.094 -0.367 0.000 1.065 223 V CA 1.057 62.953 62.300 -0.674 0.000 1.083 223 V CB -0.439 31.133 31.823 -0.418 0.000 0.692 223 V HN 0.326 nan 8.190 nan 0.000 0.468 224 L N -0.245 120.856 121.223 -0.203 0.000 2.079 224 L HA -0.228 4.084 4.340 -0.048 0.000 0.210 224 L C 2.561 179.385 176.870 -0.076 0.000 1.081 224 L CA 1.751 56.532 54.840 -0.098 0.000 0.752 224 L CB -0.513 41.508 42.059 -0.064 0.000 0.896 224 L HN 0.298 nan 8.230 nan 0.000 0.433 225 K N -0.934 119.408 120.400 -0.097 0.000 2.211 225 K HA -0.133 4.158 4.320 -0.048 0.000 0.203 225 K C 2.000 178.596 176.600 -0.007 0.000 1.050 225 K CA 0.992 57.249 56.287 -0.050 0.000 0.945 225 K CB -0.128 32.342 32.500 -0.051 0.000 0.732 225 K HN 0.109 nan 8.250 nan 0.000 0.451 226 F N 1.445 121.157 119.950 -0.397 0.000 2.171 226 F HA -0.080 4.426 4.527 -0.035 0.000 0.300 226 F C 1.925 177.512 175.800 -0.357 0.000 1.090 226 F CA 1.062 58.670 58.000 -0.654 0.000 1.293 226 F CB -0.611 37.562 39.000 -1.378 0.000 1.013 226 F HN -0.067 nan 8.300 nan 0.000 0.486 227 R N 0.330 120.854 120.500 0.039 0.000 2.339 227 R HA -0.050 4.261 4.340 -0.048 0.000 0.199 227 R C 1.527 177.899 176.300 0.119 0.000 1.018 227 R CA 0.404 56.629 56.100 0.209 0.000 1.036 227 R CB -0.166 30.231 30.300 0.161 0.000 0.899 227 R HN 0.293 nan 8.270 nan 0.000 0.473 228 K N 0.261 120.688 120.400 0.045 0.000 2.393 228 K HA 0.125 4.416 4.320 -0.048 0.000 0.193 228 K C 0.518 177.117 176.600 -0.002 0.000 1.026 228 K CA 0.105 56.400 56.287 0.013 0.000 1.064 228 K CB 0.342 32.833 32.500 -0.015 0.000 0.833 228 K HN 0.087 nan 8.250 nan 0.000 0.521 229 L N 1.185 122.415 121.223 0.011 0.000 2.474 229 L HA 0.043 4.354 4.340 -0.048 0.000 0.259 229 L C 0.187 177.036 176.870 -0.035 0.000 1.232 229 L CA 0.041 54.877 54.840 -0.007 0.000 0.821 229 L CB 0.245 42.334 42.059 0.050 0.000 1.108 229 L HN 0.115 nan 8.230 nan 0.000 0.495 230 N N -0.985 117.685 118.700 -0.050 0.000 2.240 230 N HA 0.278 4.989 4.740 -0.048 0.000 0.302 230 N C -0.073 175.400 175.510 -0.061 0.000 1.106 230 N CA -0.720 52.295 53.050 -0.059 0.000 0.778 230 N CB 1.801 40.287 38.487 -0.001 0.000 1.431 230 N HN 0.326 nan 8.380 nan 0.000 0.479 231 F N 0.547 120.512 119.950 0.024 0.000 2.206 231 F HA -0.052 4.424 4.527 -0.085 0.000 0.298 231 F C 1.689 177.451 175.800 -0.063 0.000 1.090 231 F CA 0.401 58.384 58.000 -0.029 0.000 1.323 231 F CB -0.281 38.713 39.000 -0.011 0.000 1.028 231 F HN 0.499 nan 8.300 nan 0.000 0.492 232 N N 0.878 119.677 118.700 0.166 0.000 2.399 232 N HA 0.140 4.852 4.740 -0.048 0.000 0.250 232 N C 0.457 175.985 175.510 0.030 0.000 1.272 232 N CA 0.330 53.424 53.050 0.075 0.000 0.928 232 N CB 0.671 39.202 38.487 0.073 0.000 1.158 232 N HN 0.112 nan 8.380 nan 0.000 0.463 233 G N -0.602 108.205 108.800 0.012 0.000 2.537 233 G HA2 0.119 4.050 3.960 -0.048 0.000 0.273 233 G HA3 0.119 4.050 3.960 -0.048 0.000 0.273 233 G C -0.353 174.550 174.900 0.004 0.000 1.189 233 G CA -0.558 44.543 45.100 0.001 0.000 0.881 233 G HN 0.765 nan 8.290 nan 0.000 0.535 234 E N -0.636 119.563 120.200 -0.002 0.000 2.442 234 E HA 0.307 4.628 4.350 -0.048 0.000 0.262 234 E C 1.407 178.008 176.600 0.002 0.000 1.004 234 E CA 0.998 57.397 56.400 -0.002 0.000 0.928 234 E CB 0.081 29.777 29.700 -0.007 0.000 0.937 234 E HN 1.056 nan 8.360 nan 0.000 0.446 235 G N 3.181 111.983 108.800 0.003 0.000 2.155 235 G HA2 -0.310 3.621 3.960 -0.048 0.000 0.257 235 G HA3 -0.310 3.621 3.960 -0.048 0.000 0.257 235 G C -0.176 174.730 174.900 0.009 0.000 0.983 235 G CA 0.679 45.782 45.100 0.005 0.000 0.676 235 G HN 0.582 nan 8.290 nan 0.000 0.528 236 E N 0.396 120.604 120.200 0.013 0.000 2.232 236 E HA 0.525 4.846 4.350 -0.048 0.000 0.264 236 E C -2.450 174.164 176.600 0.024 0.000 0.973 236 E CA -2.280 54.131 56.400 0.018 0.000 0.849 236 E CB 1.143 30.856 29.700 0.022 0.000 1.198 236 E HN 0.110 nan 8.360 nan 0.000 0.407 237 P HA -0.061 nan 4.420 nan 0.000 0.265 237 P C -0.799 176.529 177.300 0.047 0.000 1.193 237 P CA 0.160 63.280 63.100 0.033 0.000 0.765 237 P CB 0.396 32.116 31.700 0.033 0.000 0.823 238 E N 2.489 122.717 120.200 0.047 0.000 2.324 238 E HA 0.040 4.361 4.350 -0.048 0.000 0.271 238 E C -0.631 176.018 176.600 0.081 0.000 1.028 238 E CA -0.139 56.295 56.400 0.056 0.000 0.890 238 E CB 0.271 29.996 29.700 0.042 0.000 1.004 238 E HN 0.384 nan 8.360 nan 0.000 0.431 239 E N 4.930 125.198 120.200 0.113 0.000 2.279 239 E HA 0.257 4.578 4.350 -0.048 0.000 0.252 239 E C -0.646 176.053 176.600 0.166 0.000 0.894 239 E CA -0.436 56.070 56.400 0.177 0.000 0.785 239 E CB 1.280 31.143 29.700 0.271 0.000 1.237 239 E HN 0.417 nan 8.360 nan 0.000 0.418 240 L N 2.680 123.966 121.223 0.106 0.000 2.461 240 L HA 0.214 4.525 4.340 -0.048 0.000 0.272 240 L C 0.521 177.267 176.870 -0.206 0.000 1.197 240 L CA -0.095 54.748 54.840 0.005 0.000 0.836 240 L CB 0.458 42.549 42.059 0.054 0.000 1.105 240 L HN 0.569 nan 8.230 nan 0.000 0.477 241 M N 5.446 124.784 119.600 -0.437 0.000 2.383 241 M HA 0.337 4.788 4.480 -0.048 0.000 0.337 241 M C -0.820 175.280 176.300 -0.333 0.000 1.422 241 M CA -0.311 54.350 55.300 -1.064 0.000 1.333 241 M CB -0.048 32.210 32.600 -0.570 0.000 1.488 241 M HN 0.447 nan 8.290 nan 0.000 0.454 242 V N 1.051 120.794 119.914 -0.285 0.000 3.114 242 V HA 0.565 4.656 4.120 -0.048 0.000 0.308 242 V C -0.481 175.601 176.094 -0.020 0.000 1.168 242 V CA -0.945 61.343 62.300 -0.019 0.000 1.015 242 V CB 1.985 33.915 31.823 0.178 0.000 1.050 242 V HN 0.756 nan 8.190 nan 0.000 0.433 243 D N 1.975 122.386 120.400 0.017 0.000 2.723 243 D HA -0.149 4.462 4.640 -0.048 0.000 0.236 243 D C 0.184 176.264 176.300 -0.368 0.000 1.138 243 D CA 1.436 55.448 54.000 0.021 0.000 0.676 243 D CB -1.007 39.804 40.800 0.018 0.000 1.069 243 D HN 1.072 nan 8.370 nan 0.000 0.430 244 N N 0.569 118.976 118.700 -0.489 0.000 3.209 244 N HA 0.110 4.821 4.740 -0.048 0.000 0.309 244 N C -0.104 175.058 175.510 -0.580 0.000 1.384 244 N CA -0.577 51.761 53.050 -1.188 0.000 1.173 244 N CB -0.510 37.502 38.487 -0.791 0.000 1.460 244 N HN 0.450 nan 8.380 nan 0.000 0.534 245 W N -0.433 120.702 121.300 -0.276 0.000 2.819 245 W HA 0.546 5.177 4.660 -0.049 0.000 0.337 245 W C -0.620 176.009 176.519 0.184 0.000 1.077 245 W CA -1.058 56.318 57.345 0.052 0.000 1.226 245 W CB 0.904 30.390 29.460 0.044 0.000 1.419 245 W HN -0.090 nan 8.180 nan 0.000 0.502 246 R N 3.394 124.135 120.500 0.402 0.000 2.428 246 R HA 0.478 4.789 4.340 -0.048 0.000 0.294 246 R C -2.224 174.230 176.300 0.257 0.000 1.000 246 R CA -1.403 54.808 56.100 0.185 0.000 0.960 246 R CB 1.503 31.920 30.300 0.195 0.000 1.076 246 R HN 0.143 nan 8.270 nan 0.000 0.475 247 P HA 0.114 nan 4.420 nan 0.000 0.276 247 P C -1.162 176.181 177.300 0.071 0.000 1.261 247 P CA -0.425 62.812 63.100 0.228 0.000 0.800 247 P CB 0.586 32.358 31.700 0.121 0.000 1.066 248 A N 1.626 124.470 122.820 0.041 0.000 2.546 248 A HA 0.125 4.416 4.320 -0.048 0.000 0.243 248 A C 0.380 177.939 177.584 -0.040 0.000 1.063 248 A CA 0.220 52.235 52.037 -0.037 0.000 0.757 248 A CB -0.549 18.421 19.000 -0.049 0.000 0.991 248 A HN 0.384 nan 8.150 nan 0.000 0.503 249 Q N 1.323 121.092 119.800 -0.053 0.000 2.204 249 Q HA 0.480 4.791 4.340 -0.048 0.000 0.254 249 Q C -2.461 173.514 176.000 -0.042 0.000 0.981 249 Q CA -2.048 53.733 55.803 -0.036 0.000 0.897 249 Q CB 0.143 28.874 28.738 -0.011 0.000 1.273 249 Q HN 0.494 nan 8.270 nan 0.000 0.464 250 P HA 0.023 nan 4.420 nan 0.000 0.268 250 P C 0.533 177.817 177.300 -0.026 0.000 1.205 250 P CA -0.197 62.884 63.100 -0.031 0.000 0.771 250 P CB 0.539 32.227 31.700 -0.020 0.000 0.858 251 L N 3.158 124.356 121.223 -0.042 0.000 2.093 251 L HA -0.112 4.199 4.340 -0.048 0.000 0.208 251 L C 1.115 177.985 176.870 -0.000 0.000 1.085 251 L CA 1.666 56.482 54.840 -0.041 0.000 0.755 251 L CB -0.774 41.241 42.059 -0.074 0.000 0.904 251 L HN 0.460 nan 8.230 nan 0.000 0.435 252 K N -1.173 119.226 120.400 -0.000 0.000 1.882 252 K HA -0.381 3.910 4.320 -0.048 0.000 0.199 252 K C 0.439 177.051 176.600 0.019 0.000 1.562 252 K CA 1.704 57.999 56.287 0.013 0.000 0.515 252 K CB -1.236 31.278 32.500 0.024 0.000 0.682 252 K HN 0.287 nan 8.250 nan 0.000 0.843 253 N N 1.702 120.420 118.700 0.030 0.000 3.091 253 N HA 0.072 4.783 4.740 -0.048 0.000 0.301 253 N C -0.927 174.611 175.510 0.047 0.000 1.325 253 N CA 0.005 53.075 53.050 0.033 0.000 1.143 253 N CB 0.167 38.674 38.487 0.033 0.000 1.450 253 N HN 0.137 nan 8.380 nan 0.000 0.542 254 R N 0.079 120.608 120.500 0.048 0.000 2.854 254 R HA 0.334 4.645 4.340 -0.048 0.000 0.271 254 R C -0.851 175.484 176.300 0.059 0.000 0.994 254 R CA -0.841 55.305 56.100 0.077 0.000 0.945 254 R CB 1.857 32.236 30.300 0.131 0.000 1.194 254 R HN 0.213 nan 8.270 nan 0.000 0.476 255 Q N 2.176 122.025 119.800 0.083 0.000 2.337 255 Q HA 0.440 4.751 4.340 -0.048 0.000 0.266 255 Q C -1.210 174.851 176.000 0.101 0.000 1.023 255 Q CA -0.599 55.243 55.803 0.066 0.000 0.829 255 Q CB 1.484 30.257 28.738 0.057 0.000 1.306 255 Q HN 0.542 nan 8.270 nan 0.000 0.449 256 I N 3.470 124.080 120.570 0.066 0.000 2.365 256 I HA 0.302 4.443 4.170 -0.048 0.000 0.291 256 I C -0.150 176.052 176.117 0.142 0.000 1.004 256 I CA -0.480 60.891 61.300 0.119 0.000 1.311 256 I CB 1.195 39.197 38.000 0.004 0.000 1.401 256 I HN 0.531 nan 8.210 nan 0.000 0.491 257 K N 5.001 125.517 120.400 0.193 0.000 2.156 257 K HA 0.779 5.070 4.320 -0.048 0.000 0.254 257 K C -0.716 175.983 176.600 0.166 0.000 0.950 257 K CA -0.726 55.639 56.287 0.129 0.000 0.849 257 K CB 2.115 34.667 32.500 0.086 0.000 1.100 257 K HN 0.664 nan 8.250 nan 0.000 0.434 258 A N 0.724 123.551 122.820 0.011 0.000 2.324 258 A HA 0.284 4.575 4.320 -0.048 0.000 0.330 258 A C 0.696 178.073 177.584 -0.345 0.000 1.165 258 A CA -0.625 51.266 52.037 -0.245 0.000 0.813 258 A CB 1.016 19.666 19.000 -0.584 0.000 1.197 258 A HN 0.779 nan 8.150 nan 0.000 0.484 259 S N 0.570 115.969 115.700 -0.502 0.000 2.593 259 S HA 0.315 4.756 4.470 -0.048 0.000 0.217 259 S C 0.134 174.746 174.600 0.022 0.000 0.966 259 S CA 0.362 58.305 58.200 -0.429 0.000 0.914 259 S CB -0.789 61.785 63.200 -1.043 0.000 0.776 259 S HN 1.190 nan 8.310 nan 0.000 0.523 260 F N 0.273 120.206 119.950 -0.028 0.000 2.664 260 F HA 0.867 5.365 4.527 -0.049 0.000 0.317 260 F C -0.774 174.903 175.800 -0.205 0.000 1.108 260 F CA -1.527 56.413 58.000 -0.100 0.000 0.957 260 F CB 1.085 39.956 39.000 -0.215 0.000 1.365 260 F HN 0.035 nan 8.300 nan 0.000 0.475 261 K N 0.000 120.226 120.400 -0.291 0.000 2.780 261 K HA 0.000 4.291 4.320 -0.048 0.000 0.191 261 K CA 0.000 56.073 56.287 -0.357 0.000 0.838 261 K CB 0.000 32.097 32.500 -0.671 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543