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 1cra_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 0.000 174.695 174.600 0.159 0.000 1.055 2 S CA 0.000 58.238 58.200 0.063 0.000 1.107 2 S CB 0.000 63.301 63.200 0.169 0.000 0.593 3 H N 0.459 119.573 119.070 0.074 0.000 3.687 3 H HA 0.125 4.651 4.556 -0.050 0.000 0.202 3 H C -1.264 174.161 175.328 0.160 0.000 1.625 3 H CA 0.633 56.700 56.048 0.032 0.000 1.394 3 H CB -1.057 28.704 29.762 -0.001 0.000 1.536 3 H HN 0.701 nan 8.280 nan 0.000 0.666 4 H N 1.897 120.668 119.070 -0.498 0.000 2.482 4 H HA 0.313 4.836 4.556 -0.056 0.000 0.344 4 H C 0.011 175.265 175.328 -0.123 0.000 1.151 4 H CA -0.151 55.720 56.048 -0.295 0.000 1.300 4 H CB 0.153 29.771 29.762 -0.241 0.000 1.494 4 H HN 0.528 nan 8.280 nan 0.000 0.542 5 W N 2.058 123.195 121.300 -0.273 0.000 2.126 5 W HA 0.508 5.159 4.660 -0.016 0.000 0.346 5 W C -0.392 175.992 176.519 -0.224 0.000 1.279 5 W CA -0.192 56.993 57.345 -0.268 0.000 1.259 5 W CB -0.099 28.917 29.460 -0.740 0.000 1.133 5 W HN 0.655 nan 8.180 nan 0.000 0.592 6 G N 0.930 109.810 108.800 0.133 0.000 2.604 6 G HA2 0.338 4.266 3.960 -0.054 0.000 0.242 6 G HA3 0.338 4.266 3.960 -0.054 0.000 0.242 6 G C -1.821 173.008 174.900 -0.119 0.000 1.208 6 G CA -0.724 44.266 45.100 -0.184 0.000 0.912 6 G HN 0.461 nan 8.290 nan 0.000 0.502 7 Y N 0.983 121.252 120.300 -0.051 0.000 2.682 7 Y HA 0.474 4.985 4.550 -0.066 0.000 0.251 7 Y C 1.535 177.371 175.900 -0.107 0.000 1.172 7 Y CA -0.197 57.883 58.100 -0.034 0.000 1.186 7 Y CB 0.928 39.367 38.460 -0.036 0.000 1.216 7 Y HN 0.651 nan 8.280 nan 0.000 0.540 8 G N 0.132 108.921 108.800 -0.017 0.000 2.563 8 G HA2 0.131 4.059 3.960 -0.054 0.000 0.283 8 G HA3 0.131 4.059 3.960 -0.054 0.000 0.283 8 G C 0.860 175.737 174.900 -0.037 0.000 1.309 8 G CA -0.329 44.760 45.100 -0.019 0.000 1.022 8 G HN 0.116 nan 8.290 nan 0.000 0.501 9 K N -1.031 119.314 120.400 -0.092 0.000 2.097 9 K HA -0.078 4.209 4.320 -0.054 0.000 0.206 9 K C 1.942 178.372 176.600 -0.283 0.000 1.049 9 K CA 1.708 57.869 56.287 -0.210 0.000 0.933 9 K CB -0.373 31.913 32.500 -0.356 0.000 0.717 9 K HN 0.654 nan 8.250 nan 0.000 0.442 10 H N -1.216 117.829 119.070 -0.041 0.000 2.563 10 H HA 0.141 4.663 4.556 -0.056 0.000 0.264 10 H C 0.136 175.186 175.328 -0.463 0.000 0.957 10 H CA 0.823 56.748 56.048 -0.206 0.000 1.173 10 H CB 0.290 29.985 29.762 -0.111 0.000 1.420 10 H HN 0.375 nan 8.280 nan 0.000 0.551 11 N N -0.608 118.025 118.700 -0.112 0.000 2.217 11 N HA 0.095 4.803 4.740 -0.054 0.000 0.239 11 N C 0.508 176.168 175.510 0.251 0.000 1.330 11 N CA 0.151 53.215 53.050 0.023 0.000 0.838 11 N CB -0.101 38.436 38.487 0.084 0.000 1.287 11 N HN 0.132 nan 8.380 nan 0.000 0.498 12 G N 1.229 110.122 108.800 0.154 0.000 2.588 12 G HA2 0.316 4.244 3.960 -0.054 0.000 0.278 12 G HA3 0.316 4.244 3.960 -0.054 0.000 0.278 12 G C -1.505 173.070 174.900 -0.543 0.000 1.307 12 G CA -1.117 43.961 45.100 -0.037 0.000 1.016 12 G HN -0.074 nan 8.290 nan 0.000 0.503 13 P HA -0.129 nan 4.420 nan 0.000 0.216 13 P C 1.750 178.524 177.300 -0.877 0.000 1.150 13 P CA 1.528 63.528 63.100 -1.834 0.000 0.843 13 P CB 0.142 31.070 31.700 -1.286 0.000 0.787 14 E N -1.414 118.510 120.200 -0.460 0.000 2.472 14 E HA -0.203 4.114 4.350 -0.054 0.000 0.200 14 E C 1.212 177.701 176.600 -0.184 0.000 1.046 14 E CA 1.215 57.442 56.400 -0.288 0.000 0.871 14 E CB -1.064 28.461 29.700 -0.293 0.000 0.806 14 E HN 0.475 nan 8.360 nan 0.000 0.533 15 H N -1.329 117.726 119.070 -0.024 0.000 2.595 15 H HA 0.047 4.572 4.556 -0.052 0.000 0.265 15 H C 1.062 176.509 175.328 0.198 0.000 0.953 15 H CA 0.165 56.281 56.048 0.114 0.000 1.197 15 H CB 0.026 29.867 29.762 0.131 0.000 1.438 15 H HN 0.199 nan 8.280 nan 0.000 0.531 16 W N 1.918 123.330 121.300 0.187 0.000 2.325 16 W HA -0.172 4.457 4.660 -0.052 0.000 0.299 16 W C 2.430 179.041 176.519 0.152 0.000 1.215 16 W CA 1.492 58.937 57.345 0.168 0.000 1.244 16 W CB -1.299 28.195 29.460 0.056 0.000 1.140 16 W HN 0.586 nan 8.180 nan 0.000 0.523 17 H N -0.947 118.301 119.070 0.296 0.000 2.489 17 H HA -0.055 4.469 4.556 -0.053 0.000 0.295 17 H C 1.832 177.234 175.328 0.122 0.000 1.082 17 H CA 1.832 57.990 56.048 0.184 0.000 1.295 17 H CB -0.638 29.182 29.762 0.097 0.000 1.380 17 H HN 0.053 nan 8.280 nan 0.000 0.548 18 K N 0.067 120.163 120.400 -0.506 0.000 2.097 18 K HA -0.102 4.186 4.320 -0.054 0.000 0.205 18 K C 1.170 177.659 176.600 -0.185 0.000 1.050 18 K CA 1.427 57.510 56.287 -0.340 0.000 0.938 18 K CB 0.181 32.510 32.500 -0.284 0.000 0.718 18 K HN 0.432 nan 8.250 nan 0.000 0.442 19 D N -0.832 119.450 120.400 -0.197 0.000 2.338 19 D HA 0.032 4.640 4.640 -0.054 0.000 0.208 19 D C -0.298 175.493 176.300 -0.847 0.000 0.997 19 D CA 0.700 54.386 54.000 -0.523 0.000 0.880 19 D CB 0.480 40.929 40.800 -0.586 0.000 0.980 19 D HN 0.022 nan 8.370 nan 0.000 0.509 20 F N 0.301 120.266 119.950 0.025 0.000 2.564 20 F HA 0.304 4.798 4.527 -0.055 0.000 0.361 20 F C -1.848 173.984 175.800 0.053 0.000 1.161 20 F CA -1.964 56.038 58.000 0.004 0.000 1.198 20 F CB 1.888 40.846 39.000 -0.071 0.000 1.424 20 F HN -0.243 nan 8.300 nan 0.000 0.517 21 P HA -0.150 nan 4.420 nan 0.000 0.221 21 P C 2.022 179.407 177.300 0.142 0.000 1.145 21 P CA 1.176 64.357 63.100 0.136 0.000 0.795 21 P CB 0.441 32.187 31.700 0.077 0.000 0.775 22 I N -0.862 119.792 120.570 0.140 0.000 2.850 22 I HA -0.223 3.915 4.170 -0.054 0.000 0.266 22 I C 1.810 177.999 176.117 0.121 0.000 1.257 22 I CA 0.549 61.915 61.300 0.110 0.000 1.465 22 I CB -0.190 37.863 38.000 0.088 0.000 1.091 22 I HN -0.097 nan 8.210 nan 0.000 0.467 23 A N 0.393 123.316 122.820 0.172 0.000 2.032 23 A HA -0.233 4.055 4.320 -0.054 0.000 0.221 23 A C 2.048 179.699 177.584 0.111 0.000 1.165 23 A CA 1.527 53.669 52.037 0.175 0.000 0.645 23 A CB -0.330 18.833 19.000 0.271 0.000 0.807 23 A HN 0.450 nan 8.150 nan 0.000 0.453 24 K N -0.125 120.330 120.400 0.091 0.000 2.493 24 K HA 0.203 4.491 4.320 -0.054 0.000 0.207 24 K C 0.922 177.546 176.600 0.040 0.000 1.033 24 K CA 0.121 56.432 56.287 0.039 0.000 1.161 24 K CB 0.368 32.878 32.500 0.016 0.000 0.873 24 K HN 0.420 nan 8.250 nan 0.000 0.491 25 G N 0.934 109.768 108.800 0.057 0.000 2.712 25 G HA2 -0.068 3.860 3.960 -0.054 0.000 0.258 25 G HA3 -0.068 3.860 3.960 -0.054 0.000 0.258 25 G C 0.574 175.503 174.900 0.049 0.000 1.241 25 G CA -0.292 44.840 45.100 0.054 0.000 0.923 25 G HN 0.116 nan 8.290 nan 0.000 0.548 26 E N -0.681 119.549 120.200 0.051 0.000 2.442 26 E HA -0.014 4.304 4.350 -0.054 0.000 0.195 26 E C 1.508 178.151 176.600 0.073 0.000 1.030 26 E CA 0.284 56.715 56.400 0.051 0.000 0.869 26 E CB 0.334 30.062 29.700 0.047 0.000 0.857 26 E HN 0.652 nan 8.360 nan 0.000 0.505 27 R N 0.471 121.025 120.500 0.090 0.000 2.795 27 R HA 0.234 4.542 4.340 -0.054 0.000 0.320 27 R C -0.181 176.214 176.300 0.158 0.000 1.223 27 R CA -0.399 55.781 56.100 0.132 0.000 1.305 27 R CB 0.331 30.709 30.300 0.130 0.000 1.318 27 R HN -0.256 nan 8.270 nan 0.000 0.636 28 Q N 0.761 120.641 119.800 0.133 0.000 2.260 28 Q HA 0.406 4.714 4.340 -0.054 0.000 0.242 28 Q C -0.513 175.576 176.000 0.148 0.000 0.932 28 Q CA -0.236 55.645 55.803 0.131 0.000 0.891 28 Q CB 2.178 30.967 28.738 0.086 0.000 1.222 28 Q HN 0.370 nan 8.270 nan 0.000 0.453 29 S N 1.975 117.758 115.700 0.138 0.000 2.638 29 S HA 0.670 5.108 4.470 -0.054 0.000 0.302 29 S C -2.316 172.249 174.600 -0.058 0.000 1.096 29 S CA -1.137 57.087 58.200 0.041 0.000 0.953 29 S CB 1.961 65.185 63.200 0.040 0.000 1.107 29 S HN 0.448 nan 8.310 nan 0.000 0.503 30 P HA 0.473 nan 4.420 nan 0.000 0.293 30 P C -0.954 176.157 177.300 -0.316 0.000 1.304 30 P CA -0.419 62.310 63.100 -0.618 0.000 0.767 30 P CB 0.489 31.679 31.700 -0.850 0.000 1.247 31 V N -4.344 115.380 119.914 -0.316 0.000 3.102 31 V HA 0.557 4.645 4.120 -0.054 0.000 0.312 31 V C -0.715 175.293 176.094 -0.143 0.000 1.135 31 V CA -1.104 61.062 62.300 -0.222 0.000 1.022 31 V CB 1.451 33.051 31.823 -0.372 0.000 1.056 31 V HN 0.409 nan 8.190 nan 0.000 0.436 32 D N 0.903 121.220 120.400 -0.138 0.000 2.308 32 D HA 0.429 5.037 4.640 -0.054 0.000 0.251 32 D C -0.402 175.786 176.300 -0.186 0.000 1.127 32 D CA -0.079 53.849 54.000 -0.120 0.000 0.876 32 D CB 0.918 41.656 40.800 -0.102 0.000 1.176 32 D HN 0.633 nan 8.370 nan 0.000 0.446 33 I N 3.421 123.852 120.570 -0.231 0.000 2.291 33 I HA 0.121 4.259 4.170 -0.054 0.000 0.290 33 I C -0.045 175.870 176.117 -0.335 0.000 1.050 33 I CA -0.584 60.479 61.300 -0.395 0.000 1.245 33 I CB 0.912 38.498 38.000 -0.689 0.000 1.405 33 I HN 0.365 nan 8.210 nan 0.000 0.478 34 D N 4.905 125.162 120.400 -0.238 0.000 2.339 34 D HA 0.029 4.637 4.640 -0.054 0.000 0.241 34 D C 1.391 177.602 176.300 -0.149 0.000 1.183 34 D CA -0.236 53.684 54.000 -0.135 0.000 0.859 34 D CB 1.283 42.044 40.800 -0.065 0.000 1.067 34 D HN 0.638 nan 8.370 nan 0.000 0.484 35 T N 1.131 115.582 114.554 -0.172 0.000 2.995 35 T HA -0.132 4.186 4.350 -0.054 0.000 0.269 35 T C 1.304 175.885 174.700 -0.198 0.000 1.091 35 T CA 0.912 62.915 62.100 -0.163 0.000 1.128 35 T CB -0.211 68.574 68.868 -0.139 0.000 0.891 35 T HN 0.483 nan 8.240 nan 0.000 0.492 36 H N -0.043 119.046 119.070 0.031 0.000 2.553 36 H HA 0.263 4.786 4.556 -0.053 0.000 0.265 36 H C 1.440 176.778 175.328 0.016 0.000 0.964 36 H CA 0.783 56.849 56.048 0.030 0.000 1.156 36 H CB 0.433 30.205 29.762 0.016 0.000 1.411 36 H HN 0.394 nan 8.280 nan 0.000 0.558 37 T N -0.000 114.607 114.554 0.089 0.000 2.985 37 T HA 0.277 4.595 4.350 -0.054 0.000 0.254 37 T C 0.944 175.660 174.700 0.026 0.000 1.021 37 T CA 0.007 62.135 62.100 0.048 0.000 0.957 37 T CB 0.256 69.141 68.868 0.028 0.000 1.047 37 T HN 0.297 nan 8.240 nan 0.000 0.511 38 A N 2.081 124.912 122.820 0.018 0.000 2.477 38 A HA 0.426 4.714 4.320 -0.054 0.000 0.246 38 A C 0.391 178.007 177.584 0.052 0.000 1.078 38 A CA 0.060 52.124 52.037 0.044 0.000 0.770 38 A CB 0.225 19.293 19.000 0.114 0.000 1.011 38 A HN -0.002 nan 8.150 nan 0.000 0.494 39 K N 2.128 122.557 120.400 0.048 0.000 2.234 39 K HA 0.190 4.478 4.320 -0.054 0.000 0.277 39 K C -0.968 175.644 176.600 0.021 0.000 1.038 39 K CA -0.448 55.861 56.287 0.036 0.000 0.888 39 K CB 0.490 33.000 32.500 0.018 0.000 1.091 39 K HN 0.630 nan 8.250 nan 0.000 0.467 40 Y N 3.208 123.446 120.300 -0.104 0.000 2.632 40 Y HA 0.025 4.543 4.550 -0.054 0.000 0.329 40 Y C -0.262 175.579 175.900 -0.098 0.000 1.174 40 Y CA -0.114 57.892 58.100 -0.157 0.000 1.469 40 Y CB 0.395 38.764 38.460 -0.152 0.000 1.242 40 Y HN 0.480 nan 8.280 nan 0.000 0.540 41 D N 8.978 128.962 120.400 -0.693 0.000 2.462 41 D HA 0.288 4.895 4.640 -0.054 0.000 0.245 41 D C -2.269 173.584 176.300 -0.745 0.000 1.122 41 D CA -2.468 51.180 54.000 -0.587 0.000 0.864 41 D CB 1.784 42.431 40.800 -0.255 0.000 1.098 41 D HN 0.369 nan 8.370 nan 0.000 0.541 42 P HA -0.051 nan 4.420 nan 0.000 0.237 42 P C 0.935 178.110 177.300 -0.208 0.000 1.178 42 P CA 0.379 63.188 63.100 -0.484 0.000 0.766 42 P CB 0.231 31.782 31.700 -0.249 0.000 0.876 43 S N -1.190 114.396 115.700 -0.191 0.000 2.558 43 S HA 0.064 4.502 4.470 -0.054 0.000 0.217 43 S C 0.844 175.406 174.600 -0.064 0.000 0.975 43 S CA -0.277 57.866 58.200 -0.096 0.000 0.912 43 S CB -0.904 62.252 63.200 -0.073 0.000 0.776 43 S HN 0.034 nan 8.310 nan 0.000 0.526 44 L N 2.293 123.462 121.223 -0.089 0.000 2.380 44 L HA 0.346 4.654 4.340 -0.054 0.000 0.273 44 L C 0.295 177.177 176.870 0.020 0.000 1.138 44 L CA -0.403 54.433 54.840 -0.007 0.000 0.832 44 L CB 0.885 42.935 42.059 -0.015 0.000 1.124 44 L HN 0.162 nan 8.230 nan 0.000 0.454 45 K N 3.591 124.029 120.400 0.063 0.000 2.098 45 K HA 0.376 4.664 4.320 -0.054 0.000 0.257 45 K C -2.324 174.352 176.600 0.126 0.000 0.999 45 K CA -1.691 54.633 56.287 0.061 0.000 0.924 45 K CB 0.374 32.892 32.500 0.031 0.000 1.028 45 K HN 0.274 nan 8.250 nan 0.000 0.466 46 P HA 0.006 nan 4.420 nan 0.000 0.269 46 P C -0.545 176.790 177.300 0.059 0.000 1.209 46 P CA 0.007 63.173 63.100 0.111 0.000 0.776 46 P CB 0.448 32.173 31.700 0.041 0.000 0.876 47 L N 1.202 122.449 121.223 0.040 0.000 2.452 47 L HA 0.264 4.572 4.340 -0.054 0.000 0.267 47 L C 0.855 177.655 176.870 -0.117 0.000 1.188 47 L CA 0.278 55.046 54.840 -0.120 0.000 0.821 47 L CB 0.533 42.468 42.059 -0.208 0.000 1.102 47 L HN 0.354 nan 8.230 nan 0.000 0.470 48 S N 1.613 117.218 115.700 -0.158 0.000 2.669 48 S HA 0.472 4.910 4.470 -0.054 0.000 0.315 48 S C -0.820 173.647 174.600 -0.223 0.000 1.106 48 S CA -0.648 57.460 58.200 -0.154 0.000 1.107 48 S CB 0.880 64.013 63.200 -0.111 0.000 0.990 48 S HN 0.262 nan 8.310 nan 0.000 0.471 49 V N 5.229 124.974 119.914 -0.281 0.000 2.318 49 V HA 0.435 4.523 4.120 -0.054 0.000 0.271 49 V C -0.107 175.736 176.094 -0.417 0.000 1.030 49 V CA -0.497 61.516 62.300 -0.480 0.000 0.844 49 V CB 1.198 32.661 31.823 -0.600 0.000 1.015 49 V HN 0.879 nan 8.190 nan 0.000 0.460 50 S N 5.368 120.898 115.700 -0.283 0.000 2.505 50 S HA 0.457 4.895 4.470 -0.054 0.000 0.280 50 S C -0.299 174.358 174.600 0.095 0.000 1.197 50 S CA -0.381 57.761 58.200 -0.096 0.000 1.138 50 S CB 0.173 63.354 63.200 -0.033 0.000 1.010 50 S HN 0.643 nan 8.310 nan 0.000 0.480 51 Y N 1.768 122.051 120.300 -0.029 0.000 2.636 51 Y HA 0.141 4.660 4.550 -0.051 0.000 0.260 51 Y C 1.650 177.544 175.900 -0.010 0.000 1.177 51 Y CA -1.556 56.527 58.100 -0.028 0.000 1.209 51 Y CB -0.189 38.248 38.460 -0.039 0.000 1.166 51 Y HN 0.593 nan 8.280 nan 0.000 0.531 52 D N -0.906 119.576 120.400 0.135 0.000 2.269 52 D HA -0.140 4.468 4.640 -0.054 0.000 0.208 52 D C 0.811 177.154 176.300 0.073 0.000 0.963 52 D CA 0.948 54.996 54.000 0.080 0.000 0.864 52 D CB 0.128 40.952 40.800 0.041 0.000 0.936 52 D HN 0.301 nan 8.370 nan 0.000 0.505 53 Q N 0.287 120.136 119.800 0.081 0.000 2.188 53 Q HA 0.337 4.644 4.340 -0.054 0.000 0.212 53 Q C 0.244 176.300 176.000 0.093 0.000 0.846 53 Q CA -0.274 55.572 55.803 0.071 0.000 0.989 53 Q CB 1.167 29.939 28.738 0.057 0.000 1.114 53 Q HN 0.276 nan 8.270 nan 0.000 0.488 54 A N 1.361 124.247 122.820 0.109 0.000 2.565 54 A HA 0.143 4.431 4.320 -0.054 0.000 0.237 54 A C 0.110 177.835 177.584 0.235 0.000 1.053 54 A CA 0.674 52.803 52.037 0.153 0.000 0.755 54 A CB 0.172 19.221 19.000 0.083 0.000 0.980 54 A HN 0.085 nan 8.150 nan 0.000 0.506 55 T N 2.735 117.478 114.554 0.314 0.000 2.912 55 T HA 0.454 4.772 4.350 -0.054 0.000 0.326 55 T C 0.265 175.066 174.700 0.168 0.000 1.080 55 T CA -0.029 62.193 62.100 0.204 0.000 1.000 55 T CB 0.576 69.516 68.868 0.120 0.000 1.008 55 T HN 0.936 nan 8.240 nan 0.000 0.473 56 S N 3.289 118.955 115.700 -0.057 0.000 2.601 56 S HA 0.556 4.994 4.470 -0.054 0.000 0.271 56 S C 0.776 175.228 174.600 -0.247 0.000 1.305 56 S CA -0.827 57.052 58.200 -0.535 0.000 1.022 56 S CB 0.959 63.859 63.200 -0.501 0.000 0.940 56 S HN 0.595 nan 8.310 nan 0.000 0.525 57 L N 0.316 121.389 121.223 -0.249 0.000 2.663 57 L HA 0.495 4.803 4.340 -0.054 0.000 0.218 57 L C 1.069 177.908 176.870 -0.051 0.000 1.043 57 L CA -0.016 54.761 54.840 -0.105 0.000 0.876 57 L CB 0.269 42.284 42.059 -0.074 0.000 1.263 57 L HN 0.740 nan 8.230 nan 0.000 0.486 58 R N -0.096 120.365 120.500 -0.066 0.000 2.692 58 R HA 0.525 4.833 4.340 -0.054 0.000 0.269 58 R C -2.065 174.175 176.300 -0.099 0.000 1.030 58 R CA -0.560 55.523 56.100 -0.028 0.000 0.882 58 R CB 2.685 32.953 30.300 -0.054 0.000 1.250 58 R HN -0.010 nan 8.270 nan 0.000 0.465 59 I N 3.740 124.228 120.570 -0.137 0.000 2.509 59 I HA 0.519 4.657 4.170 -0.054 0.000 0.293 59 I C -1.769 174.251 176.117 -0.161 0.000 1.020 59 I CA -1.110 60.030 61.300 -0.266 0.000 1.088 59 I CB 1.745 39.395 38.000 -0.583 0.000 1.267 59 I HN 0.610 nan 8.210 nan 0.000 0.430 60 L N 7.743 128.906 121.223 -0.100 0.000 2.431 60 L HA 0.531 4.838 4.340 -0.054 0.000 0.266 60 L C -1.354 175.517 176.870 0.002 0.000 0.978 60 L CA -0.334 54.474 54.840 -0.053 0.000 0.822 60 L CB 1.832 43.864 42.059 -0.045 0.000 1.310 60 L HN 0.607 nan 8.230 nan 0.000 0.409 61 N N 2.721 121.418 118.700 -0.005 0.000 2.437 61 N HA 0.157 4.865 4.740 -0.054 0.000 0.243 61 N C -0.203 175.307 175.510 0.001 0.000 1.041 61 N CA -0.186 52.882 53.050 0.030 0.000 0.940 61 N CB 0.629 39.115 38.487 -0.001 0.000 1.133 61 N HN 0.793 nan 8.380 nan 0.000 0.506 62 N N 3.079 121.785 118.700 0.010 0.000 2.270 62 N HA 0.140 4.848 4.740 -0.054 0.000 0.198 62 N C 1.062 176.458 175.510 -0.190 0.000 1.117 62 N CA 0.368 53.407 53.050 -0.018 0.000 0.845 62 N CB 0.044 38.570 38.487 0.064 0.000 0.980 62 N HN 0.635 nan 8.380 nan 0.000 0.486 63 G N -0.250 108.421 108.800 -0.215 0.000 2.195 63 G HA2 -0.321 3.607 3.960 -0.054 0.000 0.246 63 G HA3 -0.321 3.607 3.960 -0.054 0.000 0.246 63 G C 0.505 175.127 174.900 -0.463 0.000 0.984 63 G CA 0.580 45.451 45.100 -0.381 0.000 0.633 63 G HN 0.629 nan 8.290 nan 0.000 0.525 64 H N -0.273 118.887 119.070 0.149 0.000 3.457 64 H HA 0.712 5.275 4.556 0.012 0.000 0.255 64 H C 1.056 176.497 175.328 0.188 0.000 1.082 64 H CA 0.938 57.151 56.048 0.275 0.000 1.189 64 H CB 0.856 30.755 29.762 0.229 0.000 1.511 64 H HN 1.076 nan 8.280 nan 0.000 0.527 65 A N 0.547 123.469 122.820 0.170 0.000 2.483 65 A HA 0.522 4.810 4.320 -0.054 0.000 0.306 65 A C -1.850 175.835 177.584 0.168 0.000 1.137 65 A CA -0.826 51.275 52.037 0.107 0.000 0.626 65 A CB 0.398 19.368 19.000 -0.050 0.000 1.352 65 A HN 0.189 nan 8.150 nan 0.000 0.508 66 F N 0.227 120.259 119.950 0.137 0.000 2.507 66 F HA 0.754 5.236 4.527 -0.075 0.000 0.325 66 F C -0.586 175.207 175.800 -0.011 0.000 1.116 66 F CA -0.833 57.166 58.000 -0.002 0.000 0.930 66 F CB 1.190 40.119 39.000 -0.118 0.000 1.146 66 F HN 0.492 nan 8.300 nan 0.000 0.447 67 N N 2.291 121.013 118.700 0.037 0.000 2.399 67 N HA 0.578 5.285 4.740 -0.054 0.000 0.295 67 N C -1.509 173.888 175.510 -0.188 0.000 1.048 67 N CA -1.004 52.002 53.050 -0.074 0.000 0.886 67 N CB 2.576 41.034 38.487 -0.048 0.000 1.185 67 N HN 0.435 nan 8.380 nan 0.000 0.487 68 V N 2.144 121.783 119.914 -0.459 0.000 2.407 68 V HA 0.210 4.298 4.120 -0.054 0.000 0.278 68 V C 0.008 175.862 176.094 -0.399 0.000 1.037 68 V CA -0.328 61.616 62.300 -0.592 0.000 0.900 68 V CB 1.070 32.237 31.823 -1.093 0.000 0.983 68 V HN 0.662 nan 8.190 nan 0.000 0.459 69 E N 3.516 123.530 120.200 -0.311 0.000 2.202 69 E HA 0.631 4.949 4.350 -0.054 0.000 0.272 69 E C -1.452 174.955 176.600 -0.321 0.000 0.951 69 E CA -0.446 55.859 56.400 -0.158 0.000 0.813 69 E CB 2.114 31.750 29.700 -0.108 0.000 1.151 69 E HN 0.496 nan 8.360 nan 0.000 0.398 70 F N 0.549 120.489 119.950 -0.015 0.000 2.561 70 F HA 0.177 4.672 4.527 -0.053 0.000 0.321 70 F C 0.217 176.038 175.800 0.035 0.000 1.065 70 F CA -1.004 57.007 58.000 0.019 0.000 0.934 70 F CB 1.367 40.372 39.000 0.008 0.000 1.215 70 F HN 0.295 nan 8.300 nan 0.000 0.471 71 D N 1.654 122.187 120.400 0.221 0.000 2.339 71 D HA 0.072 4.680 4.640 -0.054 0.000 0.256 71 D C -0.095 176.322 176.300 0.194 0.000 1.214 71 D CA -0.033 54.064 54.000 0.162 0.000 0.877 71 D CB 0.559 41.430 40.800 0.119 0.000 1.111 71 D HN 0.548 nan 8.370 nan 0.000 0.478 72 D N 0.998 121.526 120.400 0.214 0.000 2.593 72 D HA -0.046 4.562 4.640 -0.054 0.000 0.241 72 D C 0.757 177.220 176.300 0.272 0.000 1.257 72 D CA -0.235 53.919 54.000 0.257 0.000 0.828 72 D CB -0.397 40.671 40.800 0.447 0.000 1.049 72 D HN 0.188 nan 8.370 nan 0.000 0.490 73 S N -1.085 114.727 115.700 0.186 0.000 2.607 73 S HA 0.054 4.492 4.470 -0.054 0.000 0.224 73 S C 0.658 175.332 174.600 0.123 0.000 0.969 73 S CA 0.028 58.326 58.200 0.163 0.000 0.927 73 S CB -0.065 63.205 63.200 0.116 0.000 0.772 73 S HN 0.322 nan 8.310 nan 0.000 0.533 74 Q N -0.310 119.547 119.800 0.094 0.000 2.630 74 Q HA 0.296 4.604 4.340 -0.054 0.000 0.295 74 Q C -1.949 174.062 176.000 0.018 0.000 0.944 74 Q CA -0.940 54.893 55.803 0.050 0.000 0.766 74 Q CB 0.877 29.642 28.738 0.045 0.000 1.471 74 Q HN 0.021 nan 8.270 nan 0.000 0.416 75 D N 1.508 121.903 120.400 -0.008 0.000 2.671 75 D HA 0.074 4.681 4.640 -0.054 0.000 0.228 75 D C 0.191 176.494 176.300 0.005 0.000 1.102 75 D CA 0.540 54.524 54.000 -0.028 0.000 1.044 75 D CB 0.320 41.095 40.800 -0.043 0.000 1.113 75 D HN 0.281 nan 8.370 nan 0.000 0.480 76 K N 0.248 120.662 120.400 0.024 0.000 2.121 76 K HA 0.216 4.504 4.320 -0.054 0.000 0.203 76 K C 0.672 177.310 176.600 0.063 0.000 1.041 76 K CA 0.411 56.727 56.287 0.048 0.000 0.969 76 K CB 0.540 33.082 32.500 0.070 0.000 0.799 76 K HN 0.137 nan 8.250 nan 0.000 0.456 77 A N 1.773 124.625 122.820 0.054 0.000 2.323 77 A HA 0.497 4.785 4.320 -0.054 0.000 0.305 77 A C -0.615 177.071 177.584 0.170 0.000 1.275 77 A CA -0.668 51.438 52.037 0.116 0.000 0.804 77 A CB 0.664 19.593 19.000 -0.118 0.000 1.152 77 A HN 0.050 nan 8.150 nan 0.000 0.487 78 V N 0.616 120.658 119.914 0.213 0.000 3.040 78 V HA 0.917 5.005 4.120 -0.054 0.000 0.312 78 V C -0.994 175.145 176.094 0.075 0.000 1.115 78 V CA -1.019 61.364 62.300 0.138 0.000 0.998 78 V CB 1.697 33.532 31.823 0.020 0.000 1.042 78 V HN 1.024 nan 8.190 nan 0.000 0.433 79 L N 2.977 124.190 121.223 -0.015 0.000 2.365 79 L HA 0.911 5.219 4.340 -0.054 0.000 0.273 79 L C -0.389 176.388 176.870 -0.154 0.000 1.000 79 L CA -0.032 54.671 54.840 -0.228 0.000 0.819 79 L CB 1.595 43.291 42.059 -0.604 0.000 1.284 79 L HN 1.120 nan 8.230 nan 0.000 0.418 80 K N 2.965 123.264 120.400 -0.169 0.000 2.507 80 K HA 0.944 5.231 4.320 -0.054 0.000 0.284 80 K C -0.158 176.358 176.600 -0.141 0.000 1.038 80 K CA -0.572 55.651 56.287 -0.107 0.000 0.903 80 K CB 1.028 33.500 32.500 -0.046 0.000 1.531 80 K HN 1.084 nan 8.250 nan 0.000 0.430 81 G N -0.550 108.192 108.800 -0.096 0.000 2.584 81 G HA2 0.182 4.110 3.960 -0.054 0.000 0.229 81 G HA3 0.182 4.110 3.960 -0.054 0.000 0.229 81 G C 0.583 175.414 174.900 -0.115 0.000 1.320 81 G CA 0.381 45.430 45.100 -0.085 0.000 0.891 81 G HN 1.823 nan 8.290 nan 0.000 0.573 82 G N -0.672 108.087 108.800 -0.068 0.000 2.611 82 G HA2 -0.037 3.890 3.960 -0.054 0.000 0.301 82 G HA3 -0.037 3.890 3.960 -0.054 0.000 0.301 82 G C -0.455 174.445 174.900 0.001 0.000 1.233 82 G CA 1.661 46.730 45.100 -0.051 0.000 0.993 82 G HN 1.579 nan 8.290 nan 0.000 0.553 83 P HA 0.292 nan 4.420 nan 0.000 0.255 83 P C 0.635 177.903 177.300 -0.053 0.000 1.248 83 P CA 0.204 63.299 63.100 -0.009 0.000 0.807 83 P CB 0.044 31.752 31.700 0.014 0.000 1.150 84 L N 0.487 121.646 121.223 -0.106 0.000 2.379 84 L HA 0.371 4.679 4.340 -0.054 0.000 0.269 84 L C 0.223 177.104 176.870 0.019 0.000 1.084 84 L CA -0.464 54.326 54.840 -0.082 0.000 0.802 84 L CB 0.575 42.498 42.059 -0.228 0.000 1.175 84 L HN -0.220 nan 8.230 nan 0.000 0.448 85 D N 1.949 122.409 120.400 0.100 0.000 2.308 85 D HA 0.571 5.179 4.640 -0.054 0.000 0.242 85 D C 0.341 176.706 176.300 0.109 0.000 1.059 85 D CA 0.216 54.260 54.000 0.074 0.000 0.830 85 D CB 1.964 42.793 40.800 0.048 0.000 1.161 85 D HN 0.775 nan 8.370 nan 0.000 0.494 86 G N 1.776 110.604 108.800 0.046 0.000 2.685 86 G HA2 -0.124 3.804 3.960 -0.054 0.000 0.387 86 G HA3 -0.124 3.804 3.960 -0.054 0.000 0.387 86 G C -0.658 174.271 174.900 0.048 0.000 1.324 86 G CA -0.892 44.202 45.100 -0.011 0.000 0.878 86 G HN 0.460 nan 8.290 nan 0.000 0.527 87 T N 0.808 115.314 114.554 -0.081 0.000 2.797 87 T HA 0.631 4.948 4.350 -0.054 0.000 0.279 87 T C -1.116 173.474 174.700 -0.183 0.000 0.991 87 T CA -0.031 62.034 62.100 -0.059 0.000 0.979 87 T CB 1.216 70.015 68.868 -0.115 0.000 0.943 87 T HN 0.510 nan 8.240 nan 0.000 0.444 88 Y N 1.749 121.945 120.300 -0.173 0.000 2.350 88 Y HA 0.470 4.987 4.550 -0.055 0.000 0.338 88 Y C 0.749 176.548 175.900 -0.167 0.000 0.961 88 Y CA -1.125 56.865 58.100 -0.183 0.000 1.100 88 Y CB 1.289 39.675 38.460 -0.124 0.000 1.179 88 Y HN 0.355 nan 8.280 nan 0.000 0.454 89 R N 2.669 122.987 120.500 -0.304 0.000 2.297 89 R HA 0.382 4.690 4.340 -0.054 0.000 0.308 89 R C -0.871 175.349 176.300 -0.133 0.000 1.029 89 R CA -1.096 54.829 56.100 -0.292 0.000 0.929 89 R CB 1.218 31.141 30.300 -0.628 0.000 1.046 89 R HN 0.551 nan 8.270 nan 0.000 0.461 90 L N 3.960 125.147 121.223 -0.060 0.000 2.410 90 L HA 0.097 4.405 4.340 -0.054 0.000 0.273 90 L C 0.589 177.402 176.870 -0.094 0.000 1.152 90 L CA 0.800 55.447 54.840 -0.322 0.000 0.855 90 L CB 0.601 42.325 42.059 -0.558 0.000 1.129 90 L HN 0.807 nan 8.230 nan 0.000 0.463 91 I N 2.107 122.688 120.570 0.018 0.000 3.718 91 I HA 0.198 4.336 4.170 -0.054 0.000 0.297 91 I C -0.400 175.819 176.117 0.170 0.000 1.220 91 I CA 0.031 61.438 61.300 0.178 0.000 1.381 91 I CB 0.266 38.419 38.000 0.255 0.000 1.238 91 I HN 0.896 nan 8.210 nan 0.000 0.448 92 Q N 0.460 120.330 119.800 0.117 0.000 2.647 92 Q HA 0.384 4.692 4.340 -0.054 0.000 0.283 92 Q C -1.231 174.880 176.000 0.184 0.000 0.943 92 Q CA -0.817 55.091 55.803 0.175 0.000 0.813 92 Q CB 1.257 30.031 28.738 0.061 0.000 1.477 92 Q HN 0.184 nan 8.270 nan 0.000 0.393 93 F N -1.170 118.855 119.950 0.126 0.000 2.593 93 F HA 0.945 5.444 4.527 -0.046 0.000 0.320 93 F C -0.704 175.041 175.800 -0.091 0.000 1.060 93 F CA -0.616 57.347 58.000 -0.062 0.000 0.940 93 F CB 2.040 40.962 39.000 -0.131 0.000 1.268 93 F HN 0.869 nan 8.300 nan 0.000 0.475 94 H N -0.752 118.368 119.070 0.084 0.000 2.967 94 H HA 0.544 5.071 4.556 -0.048 0.000 0.318 94 H C -2.358 172.781 175.328 -0.316 0.000 1.375 94 H CA -1.110 54.832 56.048 -0.176 0.000 1.132 94 H CB 1.425 31.091 29.762 -0.160 0.000 1.848 94 H HN 0.663 nan 8.280 nan 0.000 0.524 95 F N 0.046 119.923 119.950 -0.121 0.000 2.618 95 F HA 0.507 4.997 4.527 -0.061 0.000 0.332 95 F C 0.342 176.145 175.800 0.005 0.000 1.061 95 F CA -0.609 57.418 58.000 0.045 0.000 0.974 95 F CB 1.672 40.805 39.000 0.222 0.000 1.310 95 F HN 0.418 nan 8.300 nan 0.000 0.491 96 H N -0.165 119.216 119.070 0.519 0.000 2.600 96 H HA 0.374 4.901 4.556 -0.049 0.000 0.357 96 H C -1.445 174.196 175.328 0.522 0.000 1.106 96 H CA -0.896 55.348 56.048 0.325 0.000 1.193 96 H CB 2.181 32.090 29.762 0.246 0.000 1.594 96 H HN 0.808 nan 8.280 nan 0.000 0.526 97 W N 1.360 122.903 121.300 0.405 0.000 3.018 97 W HA 0.683 5.300 4.660 -0.073 0.000 0.352 97 W C -0.903 175.836 176.519 0.368 0.000 1.230 97 W CA -1.321 56.233 57.345 0.348 0.000 1.162 97 W CB 0.507 30.193 29.460 0.376 0.000 1.483 97 W HN 0.704 nan 8.180 nan 0.000 0.584 98 G N -0.307 108.800 108.800 0.512 0.000 2.667 98 G HA2 0.434 4.362 3.960 -0.054 0.000 0.310 98 G HA3 0.434 4.362 3.960 -0.054 0.000 0.310 98 G C 0.159 175.293 174.900 0.391 0.000 1.259 98 G CA -0.435 44.914 45.100 0.415 0.000 1.019 98 G HN 0.939 nan 8.290 nan 0.000 0.496 99 S N -1.394 114.492 115.700 0.310 0.000 2.527 99 S HA 0.281 4.718 4.470 -0.054 0.000 0.222 99 S C 0.620 175.330 174.600 0.182 0.000 0.985 99 S CA 0.117 58.460 58.200 0.239 0.000 0.921 99 S CB -0.351 62.968 63.200 0.198 0.000 0.772 99 S HN 0.323 nan 8.310 nan 0.000 0.529 100 L N 0.463 121.788 121.223 0.169 0.000 2.376 100 L HA 0.496 4.804 4.340 -0.054 0.000 0.258 100 L C -0.176 176.749 176.870 0.092 0.000 1.013 100 L CA -0.918 53.989 54.840 0.111 0.000 0.822 100 L CB 1.478 43.591 42.059 0.091 0.000 1.388 100 L HN -0.207 nan 8.230 nan 0.000 0.413 101 D N 1.069 121.503 120.400 0.057 0.000 2.310 101 D HA -0.061 4.547 4.640 -0.054 0.000 0.212 101 D C 1.644 177.952 176.300 0.013 0.000 0.965 101 D CA 1.128 55.152 54.000 0.040 0.000 0.879 101 D CB 0.125 40.937 40.800 0.020 0.000 0.921 101 D HN 0.805 nan 8.370 nan 0.000 0.510 102 G N 0.019 108.820 108.800 0.001 0.000 3.088 102 G HA2 0.026 3.954 3.960 -0.054 0.000 0.212 102 G HA3 0.026 3.954 3.960 -0.054 0.000 0.212 102 G C 0.449 175.299 174.900 -0.084 0.000 1.173 102 G CA -0.098 44.974 45.100 -0.046 0.000 0.779 102 G HN 0.335 nan 8.290 nan 0.000 0.540 103 Q N -3.296 116.465 119.800 -0.065 0.000 2.590 103 Q HA 0.622 4.930 4.340 -0.054 0.000 0.295 103 Q C 0.140 176.021 176.000 -0.198 0.000 0.973 103 Q CA -0.500 55.178 55.803 -0.208 0.000 0.768 103 Q CB 1.453 30.098 28.738 -0.156 0.000 1.479 103 Q HN 0.384 nan 8.270 nan 0.000 0.419 104 G N 0.467 108.926 108.800 -0.568 0.000 3.345 104 G HA2 -0.163 3.765 3.960 -0.054 0.000 0.199 104 G HA3 -0.163 3.765 3.960 -0.054 0.000 0.199 104 G C 0.054 174.825 174.900 -0.216 0.000 1.057 104 G CA 0.093 45.031 45.100 -0.270 0.000 0.865 104 G HN 1.137 nan 8.290 nan 0.000 0.449 105 S N 0.489 116.098 115.700 -0.152 0.000 2.603 105 S HA 0.612 5.050 4.470 -0.054 0.000 0.268 105 S C 0.818 175.404 174.600 -0.022 0.000 1.317 105 S CA 0.590 58.862 58.200 0.120 0.000 1.012 105 S CB 2.167 65.597 63.200 0.384 0.000 0.926 105 S HN 0.368 nan 8.310 nan 0.000 0.539 106 E N 0.611 120.899 120.200 0.147 0.000 2.079 106 E HA 0.031 4.349 4.350 -0.054 0.000 0.191 106 E C -0.127 176.444 176.600 -0.047 0.000 0.961 106 E CA 0.470 56.905 56.400 0.059 0.000 0.823 106 E CB -0.176 29.516 29.700 -0.012 0.000 0.789 106 E HN 0.771 nan 8.360 nan 0.000 0.459 107 H N 0.656 119.838 119.070 0.185 0.000 2.690 107 H HA 0.120 4.644 4.556 -0.054 0.000 0.365 107 H C 0.173 175.654 175.328 0.254 0.000 1.142 107 H CA 0.490 56.656 56.048 0.197 0.000 1.417 107 H CB 0.883 30.796 29.762 0.251 0.000 1.446 107 H HN 0.037 nan 8.280 nan 0.000 0.599 108 T N -1.212 113.453 114.554 0.186 0.000 2.916 108 T HA 0.630 4.948 4.350 -0.054 0.000 0.292 108 T C -0.851 173.822 174.700 -0.045 0.000 1.064 108 T CA -1.017 61.086 62.100 0.004 0.000 1.011 108 T CB 1.253 70.077 68.868 -0.073 0.000 1.152 108 T HN 0.278 nan 8.240 nan 0.000 0.510 109 V N 2.288 122.121 119.914 -0.135 0.000 2.376 109 V HA 0.363 4.451 4.120 -0.054 0.000 0.287 109 V C -0.617 175.397 176.094 -0.133 0.000 1.015 109 V CA -0.610 61.597 62.300 -0.155 0.000 0.834 109 V CB 0.774 32.548 31.823 -0.082 0.000 1.001 109 V HN 1.114 nan 8.190 nan 0.000 0.428 110 D N 4.588 124.912 120.400 -0.127 0.000 2.772 110 D HA -0.175 4.433 4.640 -0.054 0.000 0.233 110 D C 1.011 177.264 176.300 -0.078 0.000 1.143 110 D CA 0.962 54.919 54.000 -0.073 0.000 0.700 110 D CB -0.485 40.298 40.800 -0.028 0.000 1.076 110 D HN 0.834 nan 8.370 nan 0.000 0.430 111 K N -2.710 117.632 120.400 -0.096 0.000 3.472 111 K HA -0.261 4.027 4.320 -0.054 0.000 0.315 111 K C 0.529 177.046 176.600 -0.138 0.000 1.320 111 K CA 1.184 57.412 56.287 -0.098 0.000 0.962 111 K CB -1.327 31.131 32.500 -0.071 0.000 1.251 111 K HN 0.548 nan 8.250 nan 0.000 0.443 112 K N 2.270 122.559 120.400 -0.185 0.000 2.297 112 K HA 0.152 4.440 4.320 -0.054 0.000 0.286 112 K C -0.318 176.065 176.600 -0.362 0.000 1.053 112 K CA -0.004 56.108 56.287 -0.291 0.000 0.940 112 K CB 0.580 32.860 32.500 -0.366 0.000 1.019 112 K HN -0.012 nan 8.250 nan 0.000 0.475 113 K N 3.224 123.408 120.400 -0.361 0.000 2.138 113 K HA 0.212 4.500 4.320 -0.054 0.000 0.263 113 K C -0.873 175.472 176.600 -0.425 0.000 0.965 113 K CA -0.626 55.462 56.287 -0.331 0.000 0.868 113 K CB 0.953 33.271 32.500 -0.302 0.000 1.083 113 K HN 0.383 nan 8.250 nan 0.000 0.443 114 Y N -0.265 119.923 120.300 -0.186 0.000 2.545 114 Y HA 0.230 4.747 4.550 -0.055 0.000 0.324 114 Y C 1.302 177.189 175.900 -0.021 0.000 1.220 114 Y CA -0.243 57.807 58.100 -0.083 0.000 1.290 114 Y CB 1.172 39.627 38.460 -0.009 0.000 1.355 114 Y HN 0.733 nan 8.280 nan 0.000 0.516 115 A N 0.608 123.561 122.820 0.222 0.000 2.014 115 A HA 0.418 4.706 4.320 -0.054 0.000 0.218 115 A C 0.716 178.442 177.584 0.237 0.000 1.163 115 A CA 1.506 53.637 52.037 0.157 0.000 0.652 115 A CB -0.499 18.573 19.000 0.119 0.000 0.808 115 A HN 0.732 nan 8.150 nan 0.000 0.449 116 A N -1.612 121.399 122.820 0.319 0.000 2.564 116 A HA 0.667 4.954 4.320 -0.054 0.000 0.291 116 A C -1.080 176.772 177.584 0.447 0.000 1.102 116 A CA -0.283 52.008 52.037 0.423 0.000 0.660 116 A CB 0.737 20.031 19.000 0.489 0.000 1.283 116 A HN 0.197 nan 8.150 nan 0.000 0.430 117 E N 0.100 120.577 120.200 0.462 0.000 2.278 117 E HA 0.488 4.806 4.350 -0.054 0.000 0.272 117 E C -1.946 174.745 176.600 0.152 0.000 0.890 117 E CA -0.660 55.922 56.400 0.304 0.000 0.770 117 E CB 1.702 31.555 29.700 0.256 0.000 1.212 117 E HN 0.734 nan 8.360 nan 0.000 0.415 118 L N 4.690 125.938 121.223 0.042 0.000 2.305 118 L HA 0.388 4.696 4.340 -0.054 0.000 0.281 118 L C -1.368 175.408 176.870 -0.156 0.000 1.085 118 L CA 0.060 54.724 54.840 -0.294 0.000 0.813 118 L CB 0.751 42.638 42.059 -0.287 0.000 1.157 118 L HN 0.618 nan 8.230 nan 0.000 0.436 119 H N 5.402 124.306 119.070 -0.276 0.000 2.539 119 H HA 0.468 4.991 4.556 -0.055 0.000 0.332 119 H C -0.997 174.196 175.328 -0.225 0.000 1.031 119 H CA -0.903 55.040 56.048 -0.175 0.000 1.206 119 H CB 1.380 31.070 29.762 -0.118 0.000 1.446 119 H HN 0.503 nan 8.280 nan 0.000 0.496 120 L N 4.544 125.792 121.223 0.041 0.000 2.255 120 L HA 0.261 4.569 4.340 -0.054 0.000 0.289 120 L C -0.428 176.433 176.870 -0.015 0.000 1.046 120 L CA -0.699 54.147 54.840 0.009 0.000 0.816 120 L CB 0.997 43.096 42.059 0.065 0.000 1.197 120 L HN 0.359 nan 8.230 nan 0.000 0.427 121 V N 2.896 122.772 119.914 -0.063 0.000 2.432 121 V HA 0.336 4.424 4.120 -0.054 0.000 0.275 121 V C -0.375 175.686 176.094 -0.055 0.000 1.043 121 V CA -0.564 61.759 62.300 0.038 0.000 0.925 121 V CB 0.720 32.646 31.823 0.173 0.000 0.985 121 V HN 0.624 nan 8.190 nan 0.000 0.466 122 H N 3.359 122.528 119.070 0.165 0.000 2.747 122 H HA 0.669 5.194 4.556 -0.051 0.000 0.371 122 H C -0.706 174.875 175.328 0.421 0.000 1.161 122 H CA -0.781 55.398 56.048 0.218 0.000 1.167 122 H CB 1.603 31.439 29.762 0.124 0.000 1.732 122 H HN 0.782 nan 8.280 nan 0.000 0.544 123 W N 0.982 122.520 121.300 0.397 0.000 2.819 123 W HA 0.427 5.055 4.660 -0.054 0.000 0.337 123 W C -0.791 175.748 176.519 0.033 0.000 1.077 123 W CA -0.895 56.615 57.345 0.275 0.000 1.226 123 W CB 1.062 30.696 29.460 0.290 0.000 1.419 123 W HN 0.454 nan 8.180 nan 0.000 0.502 124 N N 3.163 121.863 118.700 -0.000 0.000 2.438 124 N HA 0.008 4.716 4.740 -0.054 0.000 0.267 124 N C 0.625 176.013 175.510 -0.204 0.000 1.222 124 N CA 0.562 53.245 53.050 -0.612 0.000 0.930 124 N CB 0.901 39.075 38.487 -0.521 0.000 1.083 124 N HN 0.536 nan 8.380 nan 0.000 0.476 128 Y N 1.845 122.194 120.300 0.082 0.000 2.490 128 Y HA 0.328 4.846 4.550 -0.054 0.000 0.281 128 Y C 1.894 177.861 175.900 0.111 0.000 1.174 128 Y CA 0.788 58.938 58.100 0.082 0.000 1.295 128 Y CB 0.688 39.173 38.460 0.042 0.000 1.062 128 Y HN 0.479 nan 8.280 nan 0.000 0.522 129 G N 0.570 109.571 108.800 0.335 0.000 2.550 129 G HA2 -0.367 3.561 3.960 -0.054 0.000 0.233 129 G HA3 -0.367 3.561 3.960 -0.054 0.000 0.233 129 G C -0.029 174.953 174.900 0.136 0.000 1.170 129 G CA 0.781 46.036 45.100 0.259 0.000 0.693 129 G HN 0.543 nan 8.290 nan 0.000 0.512 130 D N -2.201 118.090 120.400 -0.181 0.000 2.643 130 D HA 0.568 5.176 4.640 -0.054 0.000 0.283 130 D C 0.580 176.342 176.300 -0.897 0.000 1.242 130 D CA -0.262 53.319 54.000 -0.699 0.000 0.863 130 D CB -0.042 40.579 40.800 -0.299 0.000 1.382 130 D HN 0.251 nan 8.370 nan 0.000 0.444 131 F N 0.799 120.007 119.950 -1.237 0.000 2.102 131 F HA 0.090 4.587 4.527 -0.050 0.000 0.298 131 F C 2.160 177.724 175.800 -0.394 0.000 1.105 131 F CA 2.382 59.850 58.000 -0.887 0.000 1.239 131 F CB -0.377 38.179 39.000 -0.740 0.000 0.991 131 F HN 0.513 nan 8.300 nan 0.000 0.474 132 G N 0.128 108.783 108.800 -0.242 0.000 2.448 132 G HA2 -0.198 3.730 3.960 -0.054 0.000 0.219 132 G HA3 -0.198 3.730 3.960 -0.054 0.000 0.219 132 G C 1.706 176.456 174.900 -0.250 0.000 1.127 132 G CA 0.562 45.539 45.100 -0.205 0.000 0.766 132 G HN 0.181 nan 8.290 nan 0.000 0.552 133 K N 0.719 120.981 120.400 -0.229 0.000 2.137 133 K HA 0.243 4.530 4.320 -0.054 0.000 0.202 133 K C 2.832 179.255 176.600 -0.294 0.000 1.052 133 K CA 0.889 57.063 56.287 -0.189 0.000 0.961 133 K CB -0.569 31.885 32.500 -0.077 0.000 0.741 133 K HN 0.224 nan 8.250 nan 0.000 0.452 134 A N 1.643 124.293 122.820 -0.285 0.000 1.908 134 A HA -0.142 4.145 4.320 -0.054 0.000 0.218 134 A C 2.264 179.618 177.584 -0.383 0.000 1.181 134 A CA 2.093 53.967 52.037 -0.271 0.000 0.627 134 A CB -0.894 18.108 19.000 0.003 0.000 0.818 134 A HN 0.149 nan 8.150 nan 0.000 0.445 135 V N -2.312 117.313 119.914 -0.482 0.000 3.078 135 V HA -0.191 3.897 4.120 -0.054 0.000 0.265 135 V C 1.556 177.486 176.094 -0.273 0.000 1.122 135 V CA 1.967 64.028 62.300 -0.399 0.000 1.141 135 V CB -1.138 30.406 31.823 -0.465 0.000 0.735 135 V HN 0.644 nan 8.190 nan 0.000 0.498 136 Q N 0.247 119.877 119.800 -0.283 0.000 2.415 136 Q HA 0.200 4.508 4.340 -0.054 0.000 0.206 136 Q C -0.027 175.825 176.000 -0.247 0.000 0.946 136 Q CA 0.181 55.851 55.803 -0.222 0.000 0.951 136 Q CB 0.162 28.782 28.738 -0.197 0.000 1.026 136 Q HN 0.657 nan 8.270 nan 0.000 0.510 137 Q N -0.095 119.516 119.800 -0.315 0.000 2.394 137 Q HA 0.220 4.528 4.340 -0.054 0.000 0.273 137 Q C -2.007 173.900 176.000 -0.156 0.000 1.089 137 Q CA -2.163 53.448 55.803 -0.320 0.000 0.812 137 Q CB 1.627 29.929 28.738 -0.727 0.000 1.353 137 Q HN -0.115 nan 8.270 nan 0.000 0.438 138 P HA -0.131 nan 4.420 nan 0.000 0.220 138 P C 0.180 177.501 177.300 0.034 0.000 1.148 138 P CA 1.367 64.463 63.100 -0.006 0.000 0.803 138 P CB 0.339 32.050 31.700 0.018 0.000 0.782 139 D N -1.722 118.729 120.400 0.086 0.000 2.670 139 D HA 0.156 4.764 4.640 -0.054 0.000 0.255 139 D C 1.547 178.018 176.300 0.285 0.000 1.286 139 D CA -0.452 53.658 54.000 0.184 0.000 0.830 139 D CB -0.922 40.008 40.800 0.217 0.000 1.065 139 D HN 0.023 nan 8.370 nan 0.000 0.486 140 G N 0.210 109.095 108.800 0.141 0.000 2.430 140 G HA2 0.121 4.048 3.960 -0.054 0.000 0.216 140 G HA3 0.121 4.048 3.960 -0.054 0.000 0.216 140 G C 0.636 175.698 174.900 0.271 0.000 1.146 140 G CA 0.298 45.483 45.100 0.141 0.000 0.793 140 G HN 0.280 nan 8.290 nan 0.000 0.537 141 L N -0.402 120.958 121.223 0.227 0.000 2.323 141 L HA 0.749 5.056 4.340 -0.054 0.000 0.265 141 L C -0.681 176.258 176.870 0.116 0.000 1.012 141 L CA -1.171 53.828 54.840 0.265 0.000 0.820 141 L CB 2.429 44.534 42.059 0.077 0.000 1.334 141 L HN 0.038 nan 8.230 nan 0.000 0.427 142 A N 1.652 124.482 122.820 0.016 0.000 2.353 142 A HA 0.726 5.014 4.320 -0.054 0.000 0.299 142 A C -1.085 176.358 177.584 -0.234 0.000 1.089 142 A CA -0.435 51.389 52.037 -0.356 0.000 0.736 142 A CB 1.518 20.025 19.000 -0.822 0.000 1.195 142 A HN 0.329 nan 8.150 nan 0.000 0.447 143 V N 3.343 122.961 119.914 -0.493 0.000 2.417 143 V HA 0.378 4.466 4.120 -0.054 0.000 0.291 143 V C -0.427 175.487 176.094 -0.299 0.000 1.024 143 V CA -0.539 61.472 62.300 -0.481 0.000 0.861 143 V CB 1.310 32.468 31.823 -1.110 0.000 0.985 143 V HN 0.800 nan 8.190 nan 0.000 0.436 144 L N 4.801 125.998 121.223 -0.043 0.000 2.276 144 L HA 0.776 5.083 4.340 -0.054 0.000 0.286 144 L C 0.618 177.559 176.870 0.119 0.000 1.061 144 L CA 0.526 55.370 54.840 0.007 0.000 0.807 144 L CB 0.980 43.071 42.059 0.052 0.000 1.177 144 L HN 0.746 nan 8.230 nan 0.000 0.429 145 G N 6.067 114.972 108.800 0.175 0.000 2.415 145 G HA2 0.668 4.596 3.960 -0.054 0.000 0.327 145 G HA3 0.668 4.596 3.960 -0.054 0.000 0.327 145 G C -1.036 173.822 174.900 -0.070 0.000 1.182 145 G CA -0.415 44.827 45.100 0.237 0.000 0.924 145 G HN 0.553 nan 8.290 nan 0.000 0.470 146 I N 1.320 121.819 120.570 -0.118 0.000 2.533 146 I HA 0.342 4.480 4.170 -0.054 0.000 0.290 146 I C -0.901 175.105 176.117 -0.185 0.000 1.056 146 I CA -0.645 60.554 61.300 -0.169 0.000 1.057 146 I CB 2.201 40.175 38.000 -0.043 0.000 1.240 146 I HN 0.235 nan 8.210 nan 0.000 0.423 147 F N 5.585 125.510 119.950 -0.042 0.000 2.371 147 F HA 0.482 4.976 4.527 -0.054 0.000 0.329 147 F C -0.062 175.681 175.800 -0.095 0.000 1.107 147 F CA -0.550 57.353 58.000 -0.161 0.000 1.137 147 F CB 0.859 39.381 39.000 -0.797 0.000 1.214 147 F HN 0.144 nan 8.300 nan 0.000 0.536 148 L N 2.749 124.120 121.223 0.245 0.000 2.341 148 L HA 0.433 4.741 4.340 -0.054 0.000 0.278 148 L C -0.342 176.672 176.870 0.239 0.000 1.005 148 L CA -0.616 54.347 54.840 0.205 0.000 0.818 148 L CB 1.662 43.861 42.059 0.233 0.000 1.259 148 L HN 0.583 nan 8.230 nan 0.000 0.418 149 K N 2.024 122.545 120.400 0.202 0.000 2.221 149 K HA 0.786 5.074 4.320 -0.054 0.000 0.243 149 K C -1.068 175.595 176.600 0.104 0.000 0.968 149 K CA -0.937 55.483 56.287 0.222 0.000 0.846 149 K CB 1.876 34.525 32.500 0.247 0.000 1.141 149 K HN 0.166 nan 8.250 nan 0.000 0.434 150 V N 1.478 121.434 119.914 0.070 0.000 2.461 150 V HA 0.460 4.548 4.120 -0.054 0.000 0.275 150 V C 0.565 176.672 176.094 0.021 0.000 1.047 150 V CA 0.642 62.955 62.300 0.022 0.000 0.955 150 V CB 0.358 32.183 31.823 0.004 0.000 0.988 150 V HN 1.105 nan 8.190 nan 0.000 0.471 151 G N 3.476 112.282 108.800 0.010 0.000 2.947 151 G HA2 0.219 4.147 3.960 -0.054 0.000 0.115 151 G HA3 0.219 4.147 3.960 -0.054 0.000 0.115 151 G C -0.278 174.624 174.900 0.004 0.000 1.214 151 G CA -0.177 44.931 45.100 0.013 0.000 1.324 151 G HN 0.531 nan 8.290 nan 0.000 0.645 152 S N 0.833 116.538 115.700 0.009 0.000 2.585 152 S HA 0.574 5.012 4.470 -0.054 0.000 0.273 152 S C 0.743 175.345 174.600 0.003 0.000 1.339 152 S CA 0.219 58.423 58.200 0.007 0.000 1.028 152 S CB 1.148 64.356 63.200 0.012 0.000 0.906 152 S HN 1.155 nan 8.310 nan 0.000 0.528 153 A N 2.069 124.890 122.820 0.000 0.000 2.445 153 A HA 0.368 4.655 4.320 -0.054 0.000 0.242 153 A C 0.182 177.777 177.584 0.018 0.000 1.075 153 A CA -0.084 51.953 52.037 -0.000 0.000 0.777 153 A CB 0.037 19.037 19.000 0.001 0.000 1.013 153 A HN 0.606 nan 8.150 nan 0.000 0.493 154 K N 2.763 123.180 120.400 0.028 0.000 2.334 154 K HA 0.453 4.741 4.320 -0.054 0.000 0.265 154 K C -2.209 174.435 176.600 0.072 0.000 1.039 154 K CA -2.116 54.204 56.287 0.055 0.000 0.920 154 K CB 1.157 33.705 32.500 0.080 0.000 1.160 154 K HN 0.291 nan 8.250 nan 0.000 0.451 155 P HA -0.136 nan 4.420 nan 0.000 0.215 155 P C 0.919 178.286 177.300 0.111 0.000 1.157 155 P CA 1.268 64.411 63.100 0.071 0.000 0.874 155 P CB 0.197 31.926 31.700 0.049 0.000 0.790 156 G N -0.910 107.962 108.800 0.121 0.000 2.625 156 G HA2 -0.162 3.766 3.960 -0.054 0.000 0.214 156 G HA3 -0.162 3.766 3.960 -0.054 0.000 0.214 156 G C 1.249 176.358 174.900 0.348 0.000 1.132 156 G CA 0.119 45.320 45.100 0.168 0.000 0.782 156 G HN 0.236 nan 8.290 nan 0.000 0.538 157 L N -0.395 121.003 121.223 0.291 0.000 2.529 157 L HA 0.326 4.634 4.340 -0.054 0.000 0.223 157 L C 2.425 179.464 176.870 0.282 0.000 1.113 157 L CA 0.832 55.881 54.840 0.349 0.000 0.861 157 L CB 0.161 42.364 42.059 0.241 0.000 1.012 157 L HN 0.163 nan 8.230 nan 0.000 0.461 158 Q N 0.167 120.096 119.800 0.215 0.000 2.170 158 Q HA -0.219 4.089 4.340 -0.054 0.000 0.203 158 Q C 2.107 178.218 176.000 0.186 0.000 0.976 158 Q CA 1.758 57.653 55.803 0.153 0.000 0.858 158 Q CB -0.050 28.752 28.738 0.106 0.000 0.907 158 Q HN 0.419 nan 8.270 nan 0.000 0.433 159 K N -1.188 119.387 120.400 0.292 0.000 2.147 159 K HA -0.099 4.189 4.320 -0.054 0.000 0.205 159 K C 1.828 178.622 176.600 0.323 0.000 1.049 159 K CA 1.219 57.703 56.287 0.328 0.000 0.936 159 K CB 0.023 32.787 32.500 0.440 0.000 0.722 159 K HN 0.070 nan 8.250 nan 0.000 0.446 160 V N 0.275 120.340 119.914 0.251 0.000 2.307 160 V HA -0.208 3.880 4.120 -0.054 0.000 0.245 160 V C 2.128 178.139 176.094 -0.138 0.000 1.045 160 V CA 1.384 63.663 62.300 -0.035 0.000 1.024 160 V CB -0.214 31.642 31.823 0.055 0.000 0.651 160 V HN 0.077 nan 8.190 nan 0.000 0.449 161 V N 0.276 120.187 119.914 -0.006 0.000 2.332 161 V HA -0.277 3.811 4.120 -0.054 0.000 0.248 161 V C 2.244 178.288 176.094 -0.083 0.000 1.055 161 V CA 2.252 64.529 62.300 -0.039 0.000 1.038 161 V CB -0.670 31.164 31.823 0.018 0.000 0.651 161 V HN 0.556 nan 8.190 nan 0.000 0.450 162 D N -0.687 119.700 120.400 -0.022 0.000 2.219 162 D HA -0.093 4.515 4.640 -0.054 0.000 0.205 162 D C 1.880 178.149 176.300 -0.052 0.000 0.970 162 D CA 0.980 54.968 54.000 -0.019 0.000 0.851 162 D CB 0.057 40.876 40.800 0.032 0.000 0.943 162 D HN 0.360 nan 8.370 nan 0.000 0.488 163 V N 0.563 120.422 119.914 -0.092 0.000 3.541 163 V HA 0.006 4.094 4.120 -0.054 0.000 0.267 163 V C 1.988 177.943 176.094 -0.232 0.000 1.213 163 V CA 0.331 62.556 62.300 -0.126 0.000 1.149 163 V CB -0.229 31.537 31.823 -0.095 0.000 0.822 163 V HN 0.134 nan 8.190 nan 0.000 0.462 164 L N -0.442 120.600 121.223 -0.301 0.000 2.127 164 L HA -0.149 4.159 4.340 -0.054 0.000 0.211 164 L C 2.274 179.009 176.870 -0.226 0.000 1.089 164 L CA 1.700 56.319 54.840 -0.367 0.000 0.757 164 L CB -0.715 41.076 42.059 -0.446 0.000 0.899 164 L HN 0.308 nan 8.230 nan 0.000 0.434 165 D N -0.237 120.071 120.400 -0.154 0.000 2.221 165 D HA -0.146 4.462 4.640 -0.054 0.000 0.204 165 D C 2.294 178.538 176.300 -0.093 0.000 0.982 165 D CA 1.627 55.566 54.000 -0.103 0.000 0.857 165 D CB 0.096 40.853 40.800 -0.071 0.000 0.934 165 D HN 0.359 nan 8.370 nan 0.000 0.475 166 S N 0.007 115.645 115.700 -0.104 0.000 2.603 166 S HA -0.020 4.417 4.470 -0.054 0.000 0.220 166 S C 1.373 175.916 174.600 -0.096 0.000 0.967 166 S CA -0.224 57.926 58.200 -0.084 0.000 0.920 166 S CB -0.419 62.739 63.200 -0.069 0.000 0.773 166 S HN 0.398 nan 8.310 nan 0.000 0.529 167 I N -2.445 118.046 120.570 -0.132 0.000 3.326 167 I HA 0.512 4.650 4.170 -0.054 0.000 0.336 167 I C 1.029 177.084 176.117 -0.103 0.000 1.543 167 I CA -0.738 60.490 61.300 -0.120 0.000 1.013 167 I CB 0.408 38.313 38.000 -0.158 0.000 1.468 167 I HN -0.051 nan 8.210 nan 0.000 0.515 168 K N 1.673 122.023 120.400 -0.085 0.000 2.147 168 K HA -0.052 4.236 4.320 -0.054 0.000 0.205 168 K C 0.681 177.255 176.600 -0.044 0.000 1.049 168 K CA 1.816 58.062 56.287 -0.068 0.000 0.936 168 K CB 0.118 32.587 32.500 -0.052 0.000 0.722 168 K HN 0.714 nan 8.250 nan 0.000 0.446 169 T N -2.036 112.496 114.554 -0.036 0.000 2.930 169 T HA 0.251 4.569 4.350 -0.054 0.000 0.290 169 T C -0.721 173.964 174.700 -0.026 0.000 1.052 169 T CA -1.128 60.959 62.100 -0.022 0.000 1.017 169 T CB 1.909 70.768 68.868 -0.015 0.000 1.137 169 T HN 0.046 nan 8.240 nan 0.000 0.511 170 K N 0.048 120.434 120.400 -0.024 0.000 2.484 170 K HA 0.326 4.614 4.320 -0.054 0.000 0.280 170 K C 1.411 177.989 176.600 -0.037 0.000 1.013 170 K CA 1.324 57.586 56.287 -0.041 0.000 1.029 170 K CB -0.590 31.876 32.500 -0.058 0.000 0.902 170 K HN 1.145 nan 8.250 nan 0.000 0.481 171 G N 3.102 111.879 108.800 -0.038 0.000 2.241 171 G HA2 -0.244 3.684 3.960 -0.054 0.000 0.244 171 G HA3 -0.244 3.684 3.960 -0.054 0.000 0.244 171 G C -0.247 174.635 174.900 -0.030 0.000 0.998 171 G CA -0.003 45.078 45.100 -0.031 0.000 0.621 171 G HN 0.596 nan 8.290 nan 0.000 0.519 172 K N 1.356 121.735 120.400 -0.035 0.000 2.326 172 K HA 0.510 4.798 4.320 -0.054 0.000 0.275 172 K C 0.405 176.975 176.600 -0.049 0.000 1.018 172 K CA 0.738 57.001 56.287 -0.041 0.000 0.962 172 K CB 1.283 33.755 32.500 -0.047 0.000 0.953 172 K HN 0.648 nan 8.250 nan 0.000 0.475 173 S N -0.198 115.473 115.700 -0.049 0.000 2.595 173 S HA 0.823 5.261 4.470 -0.054 0.000 0.281 173 S C -1.280 173.288 174.600 -0.054 0.000 1.117 173 S CA -1.020 57.145 58.200 -0.057 0.000 0.873 173 S CB 2.204 65.376 63.200 -0.046 0.000 1.108 173 S HN 0.672 nan 8.310 nan 0.000 0.477 174 A N 1.005 123.790 122.820 -0.058 0.000 2.549 174 A HA 0.688 4.976 4.320 -0.054 0.000 0.297 174 A C -1.365 176.225 177.584 0.010 0.000 1.061 174 A CA -0.814 51.206 52.037 -0.029 0.000 0.690 174 A CB 0.989 19.964 19.000 -0.042 0.000 1.287 174 A HN 0.788 nan 8.150 nan 0.000 0.402 175 D N 0.413 120.832 120.400 0.031 0.000 2.455 175 D HA 0.339 4.947 4.640 -0.054 0.000 0.241 175 D C -1.108 175.279 176.300 0.145 0.000 1.138 175 D CA 1.324 55.353 54.000 0.050 0.000 0.877 175 D CB 0.645 41.456 40.800 0.019 0.000 1.187 175 D HN 0.355 nan 8.370 nan 0.000 0.451 176 F N 1.707 121.601 119.950 -0.093 0.000 2.946 176 F HA 0.074 4.575 4.527 -0.043 0.000 0.375 176 F C -0.303 175.448 175.800 -0.082 0.000 1.320 176 F CA -0.530 57.411 58.000 -0.098 0.000 1.181 176 F CB 0.399 39.300 39.000 -0.164 0.000 2.051 176 F HN 0.104 nan 8.300 nan 0.000 0.622 177 T N -1.118 113.297 114.554 -0.231 0.000 2.934 177 T HA 0.397 4.715 4.350 -0.054 0.000 0.283 177 T C 0.334 174.903 174.700 -0.219 0.000 1.005 177 T CA -0.203 61.789 62.100 -0.179 0.000 1.041 177 T CB 1.343 70.156 68.868 -0.091 0.000 1.042 177 T HN 0.484 nan 8.240 nan 0.000 0.505 178 N N -1.290 117.341 118.700 -0.114 0.000 2.747 178 N HA -0.178 4.530 4.740 -0.054 0.000 0.249 178 N C -1.068 174.401 175.510 -0.069 0.000 1.107 178 N CA 0.491 53.497 53.050 -0.074 0.000 0.707 178 N CB -1.916 36.529 38.487 -0.071 0.000 1.054 178 N HN 0.654 nan 8.380 nan 0.000 0.555 179 F N 1.428 121.257 119.950 -0.201 0.000 2.408 179 F HA 0.412 4.912 4.527 -0.045 0.000 0.344 179 F C 0.026 175.913 175.800 0.146 0.000 1.112 179 F CA -1.069 56.881 58.000 -0.084 0.000 1.096 179 F CB 0.929 39.863 39.000 -0.110 0.000 1.129 179 F HN -0.031 nan 8.300 nan 0.000 0.486 180 D N 8.172 128.126 120.400 -0.744 0.000 2.392 180 D HA 0.299 4.907 4.640 -0.054 0.000 0.228 180 D C -1.967 174.069 176.300 -0.440 0.000 1.074 180 D CA -2.436 51.355 54.000 -0.348 0.000 0.838 180 D CB 1.923 42.578 40.800 -0.242 0.000 1.067 180 D HN 0.295 nan 8.370 nan 0.000 0.511 181 P HA 0.033 nan 4.420 nan 0.000 0.245 181 P C 0.989 178.340 177.300 0.086 0.000 1.212 181 P CA 0.140 63.292 63.100 0.086 0.000 0.774 181 P CB 0.454 32.175 31.700 0.036 0.000 0.999 182 R N -0.014 120.535 120.500 0.082 0.000 2.152 182 R HA -0.016 4.292 4.340 -0.054 0.000 0.232 182 R C 2.404 178.721 176.300 0.028 0.000 1.117 182 R CA 1.349 57.506 56.100 0.094 0.000 0.981 182 R CB -0.964 29.371 30.300 0.059 0.000 0.870 182 R HN 0.226 nan 8.270 nan 0.000 0.451 183 G N 0.249 109.034 108.800 -0.025 0.000 2.776 183 G HA2 -0.098 3.830 3.960 -0.054 0.000 0.209 183 G HA3 -0.098 3.830 3.960 -0.054 0.000 0.209 183 G C 1.118 176.056 174.900 0.063 0.000 1.145 183 G CA 0.147 45.247 45.100 0.000 0.000 0.791 183 G HN 0.178 nan 8.290 nan 0.000 0.530 184 L N -0.056 121.210 121.223 0.071 0.000 2.640 184 L HA 0.384 4.692 4.340 -0.054 0.000 0.230 184 L C 0.483 177.382 176.870 0.049 0.000 1.123 184 L CA -0.217 54.671 54.840 0.081 0.000 0.900 184 L CB 0.127 42.202 42.059 0.026 0.000 1.146 184 L HN 0.052 nan 8.230 nan 0.000 0.484 185 L N 1.522 122.769 121.223 0.039 0.000 2.375 185 L HA 0.351 4.659 4.340 -0.054 0.000 0.271 185 L C -1.794 175.082 176.870 0.010 0.000 1.107 185 L CA -1.864 52.986 54.840 0.017 0.000 0.806 185 L CB 0.393 42.452 42.059 0.001 0.000 1.146 185 L HN -0.138 nan 8.230 nan 0.000 0.447 186 P HA 0.020 nan 4.420 nan 0.000 0.275 186 P C 0.165 177.453 177.300 -0.019 0.000 1.266 186 P CA -0.379 62.718 63.100 -0.005 0.000 0.793 186 P CB 0.899 32.592 31.700 -0.012 0.000 1.074 187 E N -0.181 120.005 120.200 -0.023 0.000 2.107 187 E HA -0.075 4.243 4.350 -0.054 0.000 0.191 187 E C 0.468 177.041 176.600 -0.044 0.000 0.982 187 E CA 0.567 56.949 56.400 -0.030 0.000 0.809 187 E CB 0.036 29.720 29.700 -0.027 0.000 0.756 187 E HN 0.378 nan 8.360 nan 0.000 0.459 188 S N -0.314 115.352 115.700 -0.058 0.000 2.541 188 S HA 0.292 4.730 4.470 -0.054 0.000 0.283 188 S C 0.373 174.930 174.600 -0.071 0.000 1.196 188 S CA -0.698 57.455 58.200 -0.078 0.000 1.062 188 S CB 1.099 64.226 63.200 -0.122 0.000 1.009 188 S HN 0.298 nan 8.310 nan 0.000 0.502 189 L N 2.820 124.012 121.223 -0.053 0.000 2.872 189 L HA 0.334 4.641 4.340 -0.054 0.000 0.245 189 L C -0.204 176.706 176.870 0.066 0.000 1.211 189 L CA -0.355 54.478 54.840 -0.012 0.000 1.013 189 L CB -0.050 42.001 42.059 -0.013 0.000 1.326 189 L HN 0.535 nan 8.230 nan 0.000 0.525 190 D N 1.301 121.662 120.400 -0.064 0.000 2.443 190 D HA 0.209 4.817 4.640 -0.054 0.000 0.239 190 D C -0.440 175.814 176.300 -0.078 0.000 1.136 190 D CA 0.777 54.694 54.000 -0.139 0.000 0.879 190 D CB 0.684 41.182 40.800 -0.504 0.000 1.195 190 D HN 0.135 nan 8.370 nan 0.000 0.443 191 Y N -1.486 118.788 120.300 -0.044 0.000 2.670 191 Y HA 0.599 5.117 4.550 -0.053 0.000 0.334 191 Y C -1.266 174.638 175.900 0.007 0.000 1.185 191 Y CA -1.490 56.578 58.100 -0.055 0.000 1.053 191 Y CB 0.965 39.432 38.460 0.013 0.000 1.298 191 Y HN 0.230 nan 8.280 nan 0.000 0.459 192 W N 0.633 122.195 121.300 0.437 0.000 2.578 192 W HA 0.639 5.266 4.660 -0.055 0.000 0.346 192 W C -0.660 176.113 176.519 0.423 0.000 1.075 192 W CA -0.748 56.789 57.345 0.320 0.000 1.233 192 W CB 2.215 31.823 29.460 0.247 0.000 1.358 192 W HN 0.694 nan 8.180 nan 0.000 0.574 193 T N 2.063 116.979 114.554 0.604 0.000 2.933 193 T HA 0.631 4.948 4.350 -0.054 0.000 0.305 193 T C -1.691 173.279 174.700 0.450 0.000 1.092 193 T CA -0.236 62.138 62.100 0.457 0.000 1.008 193 T CB 1.320 70.409 68.868 0.368 0.000 1.102 193 T HN 0.336 nan 8.240 nan 0.000 0.469 194 Y N 1.842 122.276 120.300 0.224 0.000 2.656 194 Y HA 0.787 5.304 4.550 -0.054 0.000 0.334 194 Y C -3.320 172.711 175.900 0.218 0.000 1.179 194 Y CA -2.657 55.552 58.100 0.182 0.000 1.050 194 Y CB 0.542 39.090 38.460 0.146 0.000 1.308 194 Y HN 0.385 nan 8.280 nan 0.000 0.456 195 P HA 0.565 nan 4.420 nan 0.000 0.293 195 P C -0.455 176.915 177.300 0.116 0.000 1.300 195 P CA 0.269 63.402 63.100 0.056 0.000 0.792 195 P CB 1.869 33.636 31.700 0.112 0.000 0.925 196 G N 1.425 110.293 108.800 0.113 0.000 2.871 196 G HA2 0.658 4.586 3.960 -0.054 0.000 0.282 196 G HA3 0.658 4.586 3.960 -0.054 0.000 0.282 196 G C -1.099 173.968 174.900 0.280 0.000 1.212 196 G CA -0.445 44.832 45.100 0.295 0.000 0.812 196 G HN 0.613 nan 8.290 nan 0.000 0.547 197 S N -1.435 114.508 115.700 0.406 0.000 2.697 197 S HA 0.733 5.171 4.470 -0.054 0.000 0.289 197 S C -0.431 174.381 174.600 0.353 0.000 1.149 197 S CA -0.776 57.584 58.200 0.267 0.000 0.850 197 S CB 1.134 64.444 63.200 0.183 0.000 1.151 197 S HN 0.634 nan 8.310 nan 0.000 0.491 198 L N 1.399 122.729 121.223 0.177 0.000 2.483 198 L HA 0.244 4.551 4.340 -0.054 0.000 0.275 198 L C 1.780 178.770 176.870 0.199 0.000 1.220 198 L CA 0.177 55.125 54.840 0.181 0.000 0.833 198 L CB 0.582 42.661 42.059 0.033 0.000 1.102 198 L HN 1.108 nan 8.230 nan 0.000 0.490 199 T N -3.642 111.068 114.554 0.261 0.000 3.069 199 T HA 0.095 4.413 4.350 -0.054 0.000 0.252 199 T C 0.498 175.302 174.700 0.173 0.000 1.053 199 T CA 0.130 62.377 62.100 0.244 0.000 0.964 199 T CB -0.175 68.854 68.868 0.269 0.000 1.005 199 T HN 0.731 nan 8.240 nan 0.000 0.532 200 T N -0.916 113.584 114.554 -0.089 0.000 2.916 200 T HA 0.650 4.968 4.350 -0.054 0.000 0.292 200 T C -3.347 170.769 174.700 -0.972 0.000 1.064 200 T CA -2.482 59.225 62.100 -0.654 0.000 1.011 200 T CB 1.529 70.135 68.868 -0.437 0.000 1.152 200 T HN -0.237 nan 8.240 nan 0.000 0.510 201 P HA 0.119 nan 4.420 nan 0.000 0.265 201 P C -1.684 174.964 177.300 -1.088 0.000 1.187 201 P CA -0.930 61.091 63.100 -1.798 0.000 0.766 201 P CB 0.089 30.044 31.700 -2.908 0.000 0.820 202 P HA 0.097 nan 4.420 nan 0.000 0.255 202 P C 0.185 177.230 177.300 -0.424 0.000 1.301 202 P CA 0.190 62.875 63.100 -0.691 0.000 0.817 202 P CB -0.046 31.500 31.700 -0.256 0.000 1.259 203 L N -2.755 118.236 121.223 -0.388 0.000 4.179 203 L HA -0.216 4.092 4.340 -0.054 0.000 0.418 203 L C 0.454 177.290 176.870 -0.056 0.000 1.168 203 L CA 0.111 54.849 54.840 -0.170 0.000 0.972 203 L CB -2.312 39.671 42.059 -0.126 0.000 2.005 203 L HN 0.090 nan 8.230 nan 0.000 0.935 204 L N 0.702 121.885 121.223 -0.066 0.000 2.514 204 L HA -0.003 4.305 4.340 -0.054 0.000 0.280 204 L C 1.209 178.079 176.870 0.000 0.000 1.223 204 L CA 0.528 55.346 54.840 -0.036 0.000 0.864 204 L CB 0.133 42.148 42.059 -0.074 0.000 1.118 204 L HN 0.158 nan 8.230 nan 0.000 0.494 205 E N 2.166 122.373 120.200 0.010 0.000 2.127 205 E HA 0.106 4.424 4.350 -0.054 0.000 0.262 205 E C 0.091 176.698 176.600 0.011 0.000 1.144 205 E CA -0.263 56.160 56.400 0.038 0.000 1.144 205 E CB 0.166 29.896 29.700 0.050 0.000 1.297 205 E HN 0.722 nan 8.360 nan 0.000 0.469 206 C N -1.145 118.149 119.300 -0.009 0.000 3.240 206 C HA 0.428 4.856 4.460 -0.054 0.000 0.271 206 C C 0.358 175.324 174.990 -0.041 0.000 1.534 206 C CA -0.648 58.346 59.018 -0.040 0.000 1.796 206 C CB -1.014 26.669 27.740 -0.094 0.000 2.892 206 C HN 0.130 nan 8.230 nan 0.000 0.566 207 V N 1.897 121.780 119.914 -0.053 0.000 2.459 207 V HA 0.474 4.562 4.120 -0.054 0.000 0.295 207 V C 0.096 176.067 176.094 -0.205 0.000 1.029 207 V CA 0.288 62.473 62.300 -0.192 0.000 0.874 207 V CB 1.800 33.396 31.823 -0.380 0.000 0.985 207 V HN 0.439 nan 8.190 nan 0.000 0.438 208 T N 4.451 118.850 114.554 -0.258 0.000 2.738 208 T HA 0.296 4.613 4.350 -0.054 0.000 0.298 208 T C -0.483 173.985 174.700 -0.387 0.000 0.962 208 T CA -0.055 61.900 62.100 -0.241 0.000 0.972 208 T CB 0.059 68.802 68.868 -0.208 0.000 0.928 208 T HN 0.560 nan 8.240 nan 0.000 0.474 209 W N 3.447 124.523 121.300 -0.374 0.000 2.272 209 W HA 0.532 5.158 4.660 -0.058 0.000 0.318 209 W C 0.080 176.468 176.519 -0.218 0.000 1.255 209 W CA -0.726 56.413 57.345 -0.342 0.000 1.200 209 W CB 0.504 29.603 29.460 -0.600 0.000 1.170 209 W HN 0.458 nan 8.180 nan 0.000 0.549 210 I N 4.474 125.081 120.570 0.061 0.000 2.448 210 I HA 0.207 4.344 4.170 -0.054 0.000 0.281 210 I C -0.835 175.355 176.117 0.122 0.000 1.027 210 I CA -0.841 60.463 61.300 0.006 0.000 1.111 210 I CB 0.880 38.710 38.000 -0.283 0.000 1.236 210 I HN -0.083 nan 8.210 nan 0.000 0.452 211 V N 6.947 127.014 119.914 0.256 0.000 2.370 211 V HA 0.394 4.482 4.120 -0.054 0.000 0.283 211 V C 0.300 176.563 176.094 0.282 0.000 1.023 211 V CA -0.622 61.798 62.300 0.200 0.000 0.857 211 V CB 1.755 33.679 31.823 0.168 0.000 0.985 211 V HN 0.482 nan 8.190 nan 0.000 0.443 212 L N 4.402 125.689 121.223 0.106 0.000 2.380 212 L HA 0.325 4.632 4.340 -0.054 0.000 0.273 212 L C 1.662 178.591 176.870 0.099 0.000 1.138 212 L CA -0.159 54.721 54.840 0.067 0.000 0.832 212 L CB 0.600 42.658 42.059 -0.002 0.000 1.124 212 L HN 0.720 nan 8.230 nan 0.000 0.454 213 K N 2.431 122.736 120.400 -0.158 0.000 2.057 213 K HA -0.110 4.178 4.320 -0.054 0.000 0.207 213 K C 0.682 177.281 176.600 -0.001 0.000 1.049 213 K CA 1.138 57.261 56.287 -0.272 0.000 0.931 213 K CB 0.235 32.220 32.500 -0.858 0.000 0.714 213 K HN 0.631 nan 8.250 nan 0.000 0.440 214 E N 1.905 122.072 120.200 -0.056 0.000 2.130 214 E HA 0.177 4.495 4.350 -0.054 0.000 0.284 214 E C -2.415 174.206 176.600 0.036 0.000 1.018 214 E CA -2.809 53.581 56.400 -0.017 0.000 0.817 214 E CB 1.115 30.777 29.700 -0.063 0.000 1.078 214 E HN 0.116 nan 8.360 nan 0.000 0.396 215 P HA 0.132 nan 4.420 nan 0.000 0.274 215 P C -0.443 176.883 177.300 0.044 0.000 1.246 215 P CA -0.153 62.964 63.100 0.029 0.000 0.795 215 P CB 0.480 32.159 31.700 -0.035 0.000 1.006 216 I N -2.845 117.761 120.570 0.061 0.000 2.676 216 I HA 0.585 4.723 4.170 -0.054 0.000 0.309 216 I C -0.236 175.928 176.117 0.078 0.000 0.990 216 I CA -0.647 60.693 61.300 0.067 0.000 1.168 216 I CB 1.790 39.837 38.000 0.079 0.000 1.343 216 I HN 0.027 nan 8.210 nan 0.000 0.482 217 S N 2.909 118.647 115.700 0.063 0.000 2.541 217 S HA 0.693 5.131 4.470 -0.054 0.000 0.283 217 S C -0.287 174.336 174.600 0.039 0.000 1.196 217 S CA -0.644 57.589 58.200 0.055 0.000 1.062 217 S CB 1.730 64.954 63.200 0.040 0.000 1.009 217 S HN 0.641 nan 8.310 nan 0.000 0.502 218 V N 0.755 120.677 119.914 0.013 0.000 3.001 218 V HA 0.898 4.985 4.120 -0.054 0.000 0.314 218 V C -0.035 176.027 176.094 -0.053 0.000 1.099 218 V CA -1.045 61.234 62.300 -0.035 0.000 0.989 218 V CB 1.626 33.389 31.823 -0.100 0.000 1.040 218 V HN 0.858 nan 8.190 nan 0.000 0.434 219 S N 1.183 116.841 115.700 -0.071 0.000 2.652 219 S HA 0.346 4.784 4.470 -0.054 0.000 0.270 219 S C 1.330 175.872 174.600 -0.096 0.000 1.243 219 S CA 0.355 58.518 58.200 -0.061 0.000 0.999 219 S CB 1.280 64.453 63.200 -0.046 0.000 0.973 219 S HN 1.394 nan 8.310 nan 0.000 0.544 220 S N 0.686 116.345 115.700 -0.070 0.000 2.374 220 S HA -0.180 4.257 4.470 -0.054 0.000 0.227 220 S C 1.557 176.099 174.600 -0.097 0.000 1.037 220 S CA 1.949 60.105 58.200 -0.073 0.000 1.024 220 S CB -0.830 62.345 63.200 -0.042 0.000 0.861 220 S HN 0.803 nan 8.310 nan 0.000 0.456 221 E N 0.956 121.106 120.200 -0.083 0.000 2.106 221 E HA -0.080 4.238 4.350 -0.054 0.000 0.192 221 E C 2.366 178.889 176.600 -0.128 0.000 0.984 221 E CA 1.089 57.440 56.400 -0.082 0.000 0.806 221 E CB -0.219 29.447 29.700 -0.056 0.000 0.750 221 E HN 0.616 nan 8.360 nan 0.000 0.458 222 Q N -0.050 119.652 119.800 -0.165 0.000 2.046 222 Q HA -0.102 4.206 4.340 -0.054 0.000 0.200 222 Q C 2.215 177.945 176.000 -0.450 0.000 0.975 222 Q CA 1.504 57.161 55.803 -0.244 0.000 0.836 222 Q CB -0.016 28.584 28.738 -0.230 0.000 0.896 222 Q HN 0.192 nan 8.270 nan 0.000 0.428 223 V N 1.152 120.775 119.914 -0.485 0.000 2.626 223 V HA -0.218 3.870 4.120 -0.054 0.000 0.252 223 V C 2.168 178.038 176.094 -0.373 0.000 1.067 223 V CA 1.156 63.048 62.300 -0.679 0.000 1.081 223 V CB -0.479 31.096 31.823 -0.413 0.000 0.686 223 V HN 0.324 nan 8.190 nan 0.000 0.468 224 L N -0.282 120.819 121.223 -0.203 0.000 2.079 224 L HA -0.225 4.083 4.340 -0.054 0.000 0.210 224 L C 2.575 179.399 176.870 -0.077 0.000 1.081 224 L CA 1.738 56.520 54.840 -0.097 0.000 0.752 224 L CB -0.529 41.492 42.059 -0.063 0.000 0.896 224 L HN 0.295 nan 8.230 nan 0.000 0.433 225 K N -0.930 119.410 120.400 -0.100 0.000 2.211 225 K HA -0.133 4.155 4.320 -0.054 0.000 0.203 225 K C 2.009 178.603 176.600 -0.009 0.000 1.050 225 K CA 1.012 57.268 56.287 -0.051 0.000 0.945 225 K CB -0.126 32.342 32.500 -0.053 0.000 0.732 225 K HN 0.111 nan 8.250 nan 0.000 0.451 226 F N 1.429 121.147 119.950 -0.386 0.000 2.171 226 F HA -0.075 4.428 4.527 -0.041 0.000 0.300 226 F C 1.905 177.500 175.800 -0.342 0.000 1.090 226 F CA 1.048 58.661 58.000 -0.644 0.000 1.293 226 F CB -0.579 37.623 39.000 -1.331 0.000 1.013 226 F HN -0.071 nan 8.300 nan 0.000 0.486 227 R N 0.334 120.867 120.500 0.056 0.000 2.339 227 R HA -0.047 4.261 4.340 -0.054 0.000 0.199 227 R C 1.499 177.873 176.300 0.124 0.000 1.018 227 R CA 0.409 56.641 56.100 0.219 0.000 1.036 227 R CB -0.173 30.229 30.300 0.169 0.000 0.899 227 R HN 0.297 nan 8.270 nan 0.000 0.473 228 K N 0.234 120.665 120.400 0.051 0.000 2.367 228 K HA 0.134 4.422 4.320 -0.054 0.000 0.194 228 K C 0.511 177.112 176.600 0.002 0.000 1.027 228 K CA 0.084 56.381 56.287 0.016 0.000 1.075 228 K CB 0.372 32.865 32.500 -0.012 0.000 0.845 228 K HN 0.079 nan 8.250 nan 0.000 0.529 229 L N 1.259 122.492 121.223 0.016 0.000 2.474 229 L HA 0.042 4.350 4.340 -0.054 0.000 0.259 229 L C 0.148 176.997 176.870 -0.034 0.000 1.232 229 L CA 0.037 54.875 54.840 -0.003 0.000 0.821 229 L CB 0.236 42.328 42.059 0.056 0.000 1.108 229 L HN 0.112 nan 8.230 nan 0.000 0.495 230 N N -0.901 117.769 118.700 -0.049 0.000 2.238 230 N HA 0.277 4.985 4.740 -0.054 0.000 0.302 230 N C -0.081 175.397 175.510 -0.054 0.000 1.072 230 N CA -0.707 52.310 53.050 -0.055 0.000 0.792 230 N CB 1.770 40.257 38.487 -0.000 0.000 1.425 230 N HN 0.333 nan 8.380 nan 0.000 0.478 231 F N 0.552 120.512 119.950 0.017 0.000 2.206 231 F HA -0.051 4.421 4.527 -0.091 0.000 0.298 231 F C 1.685 177.441 175.800 -0.072 0.000 1.090 231 F CA 0.385 58.362 58.000 -0.038 0.000 1.323 231 F CB -0.270 38.718 39.000 -0.020 0.000 1.028 231 F HN 0.500 nan 8.300 nan 0.000 0.492 232 N N 0.846 119.639 118.700 0.155 0.000 2.399 232 N HA 0.152 4.860 4.740 -0.054 0.000 0.250 232 N C 0.463 175.988 175.510 0.024 0.000 1.272 232 N CA 0.311 53.402 53.050 0.068 0.000 0.928 232 N CB 0.696 39.225 38.487 0.069 0.000 1.158 232 N HN 0.110 nan 8.380 nan 0.000 0.463 233 G N -0.633 108.171 108.800 0.007 0.000 2.562 233 G HA2 0.122 4.050 3.960 -0.054 0.000 0.275 233 G HA3 0.122 4.050 3.960 -0.054 0.000 0.275 233 G C -0.386 174.514 174.900 0.001 0.000 1.196 233 G CA -0.560 44.538 45.100 -0.004 0.000 0.908 233 G HN 0.763 nan 8.290 nan 0.000 0.524 234 E N -0.671 119.526 120.200 -0.005 0.000 2.442 234 E HA 0.329 4.646 4.350 -0.054 0.000 0.262 234 E C 1.380 177.981 176.600 0.001 0.000 1.004 234 E CA 0.934 57.332 56.400 -0.003 0.000 0.928 234 E CB 0.109 29.804 29.700 -0.008 0.000 0.937 234 E HN 1.044 nan 8.360 nan 0.000 0.446 235 G N 3.207 112.009 108.800 0.003 0.000 2.168 235 G HA2 -0.309 3.619 3.960 -0.054 0.000 0.263 235 G HA3 -0.309 3.619 3.960 -0.054 0.000 0.263 235 G C -0.130 174.775 174.900 0.009 0.000 0.977 235 G CA 0.659 45.762 45.100 0.005 0.000 0.659 235 G HN 0.585 nan 8.290 nan 0.000 0.533 236 E N 0.389 120.596 120.200 0.012 0.000 2.232 236 E HA 0.522 4.840 4.350 -0.054 0.000 0.264 236 E C -2.441 174.174 176.600 0.024 0.000 0.973 236 E CA -2.247 54.164 56.400 0.018 0.000 0.849 236 E CB 1.050 30.763 29.700 0.021 0.000 1.198 236 E HN 0.106 nan 8.360 nan 0.000 0.407 237 P HA -0.049 nan 4.420 nan 0.000 0.265 237 P C -0.836 176.492 177.300 0.047 0.000 1.193 237 P CA 0.172 63.292 63.100 0.034 0.000 0.765 237 P CB 0.392 32.112 31.700 0.035 0.000 0.823 238 E N 2.596 122.824 120.200 0.047 0.000 2.324 238 E HA 0.042 4.360 4.350 -0.054 0.000 0.271 238 E C -0.653 175.995 176.600 0.081 0.000 1.028 238 E CA -0.150 56.284 56.400 0.055 0.000 0.890 238 E CB 0.297 30.021 29.700 0.041 0.000 1.004 238 E HN 0.383 nan 8.360 nan 0.000 0.431 239 E N 4.936 125.203 120.200 0.112 0.000 2.279 239 E HA 0.256 4.574 4.350 -0.054 0.000 0.252 239 E C -0.632 176.063 176.600 0.159 0.000 0.894 239 E CA -0.457 56.048 56.400 0.175 0.000 0.785 239 E CB 1.312 31.174 29.700 0.270 0.000 1.237 239 E HN 0.432 nan 8.360 nan 0.000 0.418 240 L N 2.715 123.997 121.223 0.099 0.000 2.456 240 L HA 0.173 4.481 4.340 -0.054 0.000 0.272 240 L C 0.556 177.295 176.870 -0.219 0.000 1.189 240 L CA 0.028 54.868 54.840 0.000 0.000 0.846 240 L CB 0.361 42.451 42.059 0.052 0.000 1.111 240 L HN 0.574 nan 8.230 nan 0.000 0.475 241 M N 5.572 124.901 119.600 -0.451 0.000 2.557 241 M HA 0.335 4.783 4.480 -0.054 0.000 0.328 241 M C -0.802 175.280 176.300 -0.363 0.000 1.423 241 M CA -0.316 54.347 55.300 -1.063 0.000 1.418 241 M CB -0.078 32.163 32.600 -0.598 0.000 1.381 241 M HN 0.453 nan 8.290 nan 0.000 0.467 242 V N 0.937 120.661 119.914 -0.316 0.000 3.114 242 V HA 0.565 4.652 4.120 -0.054 0.000 0.308 242 V C -0.438 175.633 176.094 -0.038 0.000 1.168 242 V CA -0.961 61.317 62.300 -0.038 0.000 1.015 242 V CB 1.957 33.880 31.823 0.168 0.000 1.050 242 V HN 0.737 nan 8.190 nan 0.000 0.433 243 D N 2.178 122.585 120.400 0.010 0.000 2.699 243 D HA -0.150 4.458 4.640 -0.054 0.000 0.239 243 D C 0.225 176.316 176.300 -0.350 0.000 1.136 243 D CA 1.420 55.450 54.000 0.050 0.000 0.668 243 D CB -0.926 39.904 40.800 0.050 0.000 1.060 243 D HN 1.066 nan 8.370 nan 0.000 0.429 244 N N 0.408 118.830 118.700 -0.463 0.000 2.994 244 N HA 0.080 4.788 4.740 -0.054 0.000 0.306 244 N C -0.081 175.102 175.510 -0.545 0.000 1.348 244 N CA -0.576 51.792 53.050 -1.136 0.000 1.109 244 N CB -0.480 37.524 38.487 -0.806 0.000 1.415 244 N HN 0.449 nan 8.380 nan 0.000 0.529 245 W N -0.515 120.654 121.300 -0.218 0.000 2.736 245 W HA 0.548 5.176 4.660 -0.055 0.000 0.335 245 W C -0.543 176.107 176.519 0.218 0.000 1.059 245 W CA -1.075 56.322 57.345 0.088 0.000 1.226 245 W CB 0.861 30.361 29.460 0.068 0.000 1.416 245 W HN -0.127 nan 8.180 nan 0.000 0.505 246 R N 3.559 124.325 120.500 0.443 0.000 2.368 246 R HA 0.442 4.750 4.340 -0.054 0.000 0.302 246 R C -2.203 174.264 176.300 0.279 0.000 1.002 246 R CA -1.456 54.773 56.100 0.215 0.000 0.929 246 R CB 1.406 31.836 30.300 0.218 0.000 1.073 246 R HN 0.145 nan 8.270 nan 0.000 0.464 247 P HA 0.095 nan 4.420 nan 0.000 0.274 247 P C -1.103 176.241 177.300 0.073 0.000 1.246 247 P CA -0.379 62.865 63.100 0.240 0.000 0.795 247 P CB 0.605 32.387 31.700 0.137 0.000 1.006 248 A N 1.831 124.676 122.820 0.042 0.000 2.511 248 A HA 0.145 4.433 4.320 -0.054 0.000 0.242 248 A C 0.345 177.903 177.584 -0.043 0.000 1.069 248 A CA 0.188 52.200 52.037 -0.041 0.000 0.763 248 A CB -0.480 18.488 19.000 -0.054 0.000 1.001 248 A HN 0.409 nan 8.150 nan 0.000 0.498 249 Q N 1.119 120.883 119.800 -0.060 0.000 2.215 249 Q HA 0.477 4.784 4.340 -0.054 0.000 0.256 249 Q C -2.490 173.481 176.000 -0.049 0.000 0.972 249 Q CA -2.079 53.699 55.803 -0.042 0.000 0.889 249 Q CB 0.417 29.144 28.738 -0.018 0.000 1.281 249 Q HN 0.489 nan 8.270 nan 0.000 0.456 250 P HA 0.008 nan 4.420 nan 0.000 0.268 250 P C 0.564 177.844 177.300 -0.033 0.000 1.204 250 P CA -0.176 62.903 63.100 -0.036 0.000 0.768 250 P CB 0.524 32.209 31.700 -0.024 0.000 0.842 251 L N 3.305 124.498 121.223 -0.050 0.000 2.141 251 L HA -0.121 4.186 4.340 -0.054 0.000 0.209 251 L C 1.125 177.990 176.870 -0.008 0.000 1.094 251 L CA 1.629 56.438 54.840 -0.050 0.000 0.763 251 L CB -0.819 41.191 42.059 -0.082 0.000 0.908 251 L HN 0.468 nan 8.230 nan 0.000 0.437 252 K N -1.187 119.209 120.400 -0.006 0.000 1.882 252 K HA -0.380 3.908 4.320 -0.054 0.000 0.199 252 K C 0.447 177.056 176.600 0.015 0.000 1.562 252 K CA 1.690 57.982 56.287 0.008 0.000 0.515 252 K CB -1.225 31.287 32.500 0.020 0.000 0.682 252 K HN 0.283 nan 8.250 nan 0.000 0.843 253 N N 1.652 120.369 118.700 0.027 0.000 3.091 253 N HA 0.076 4.784 4.740 -0.054 0.000 0.301 253 N C -0.968 174.568 175.510 0.043 0.000 1.325 253 N CA -0.004 53.063 53.050 0.030 0.000 1.143 253 N CB 0.170 38.676 38.487 0.031 0.000 1.450 253 N HN 0.137 nan 8.380 nan 0.000 0.542 254 R N 0.131 120.657 120.500 0.043 0.000 2.807 254 R HA 0.326 4.634 4.340 -0.054 0.000 0.276 254 R C -0.904 175.427 176.300 0.051 0.000 0.979 254 R CA -0.831 55.312 56.100 0.071 0.000 0.928 254 R CB 1.913 32.286 30.300 0.122 0.000 1.191 254 R HN 0.214 nan 8.270 nan 0.000 0.471 255 Q N 2.331 122.175 119.800 0.075 0.000 2.337 255 Q HA 0.438 4.746 4.340 -0.054 0.000 0.266 255 Q C -1.221 174.836 176.000 0.094 0.000 1.023 255 Q CA -0.599 55.240 55.803 0.059 0.000 0.829 255 Q CB 1.488 30.259 28.738 0.055 0.000 1.306 255 Q HN 0.552 nan 8.270 nan 0.000 0.449 256 I N 3.716 124.322 120.570 0.060 0.000 2.342 256 I HA 0.284 4.422 4.170 -0.054 0.000 0.291 256 I C -0.152 176.047 176.117 0.138 0.000 1.010 256 I CA -0.452 60.915 61.300 0.112 0.000 1.308 256 I CB 1.112 39.108 38.000 -0.006 0.000 1.400 256 I HN 0.518 nan 8.210 nan 0.000 0.488 257 K N 5.203 125.717 120.400 0.190 0.000 2.138 257 K HA 0.753 5.041 4.320 -0.054 0.000 0.263 257 K C -0.558 176.138 176.600 0.160 0.000 0.965 257 K CA -0.679 55.684 56.287 0.127 0.000 0.868 257 K CB 1.975 34.527 32.500 0.086 0.000 1.083 257 K HN 0.663 nan 8.250 nan 0.000 0.443 258 A N 0.811 123.640 122.820 0.015 0.000 2.324 258 A HA 0.263 4.551 4.320 -0.054 0.000 0.330 258 A C 0.696 178.074 177.584 -0.343 0.000 1.165 258 A CA -0.621 51.269 52.037 -0.246 0.000 0.813 258 A CB 0.927 19.586 19.000 -0.569 0.000 1.197 258 A HN 0.777 nan 8.150 nan 0.000 0.484 259 S N 0.572 115.967 115.700 -0.508 0.000 2.593 259 S HA 0.346 4.784 4.470 -0.054 0.000 0.217 259 S C 0.099 174.715 174.600 0.026 0.000 0.966 259 S CA 0.237 58.184 58.200 -0.421 0.000 0.914 259 S CB -0.826 61.745 63.200 -1.048 0.000 0.776 259 S HN 1.159 nan 8.310 nan 0.000 0.523 260 F N 0.154 120.093 119.950 -0.019 0.000 2.664 260 F HA 0.869 5.364 4.527 -0.054 0.000 0.317 260 F C -0.796 174.881 175.800 -0.204 0.000 1.108 260 F CA -1.508 56.435 58.000 -0.095 0.000 0.957 260 F CB 1.050 39.922 39.000 -0.214 0.000 1.365 260 F HN 0.034 nan 8.300 nan 0.000 0.475 261 K N 0.000 120.232 120.400 -0.280 0.000 2.780 261 K HA 0.000 4.288 4.320 -0.054 0.000 0.191 261 K CA 0.000 56.074 56.287 -0.355 0.000 0.838 261 K CB 0.000 32.099 32.500 -0.669 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543