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 2eu3_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.347 175.328 0.032 0.000 0.993 4 H CA 0.000 56.058 56.048 0.017 0.000 1.023 4 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 5 W N 1.380 122.792 121.300 0.186 0.000 2.215 5 W HA 0.573 5.226 4.660 -0.012 0.000 0.342 5 W C -0.347 176.188 176.519 0.026 0.000 1.237 5 W CA 0.064 57.433 57.345 0.040 0.000 1.283 5 W CB 0.047 29.346 29.460 -0.268 0.000 1.131 5 W HN 0.703 nan 8.180 nan 0.000 0.606 6 G N 0.695 109.676 108.800 0.301 0.000 2.793 6 G HA2 0.381 4.310 3.960 -0.051 0.000 0.248 6 G HA3 0.381 4.310 3.960 -0.051 0.000 0.248 6 G C -1.632 173.283 174.900 0.025 0.000 1.198 6 G CA -0.648 44.433 45.100 -0.032 0.000 0.865 6 G HN 0.479 nan 8.290 nan 0.000 0.534 7 Y N 0.634 120.971 120.300 0.061 0.000 2.527 7 Y HA 0.422 4.934 4.550 -0.064 0.000 0.247 7 Y C 1.658 177.527 175.900 -0.052 0.000 1.138 7 Y CA -0.113 58.017 58.100 0.049 0.000 1.228 7 Y CB 1.126 39.594 38.460 0.013 0.000 1.252 7 Y HN 0.639 nan 8.280 nan 0.000 0.531 8 G N 0.143 108.970 108.800 0.046 0.000 2.616 8 G HA2 0.066 3.995 3.960 -0.051 0.000 0.268 8 G HA3 0.066 3.995 3.960 -0.051 0.000 0.268 8 G C 0.939 175.830 174.900 -0.015 0.000 1.213 8 G CA -0.342 44.770 45.100 0.020 0.000 0.926 8 G HN 0.020 nan 8.290 nan 0.000 0.523 9 K N -0.847 119.506 120.400 -0.078 0.000 2.152 9 K HA -0.119 4.170 4.320 -0.051 0.000 0.206 9 K C 1.826 178.256 176.600 -0.282 0.000 1.048 9 K CA 1.386 57.546 56.287 -0.212 0.000 0.933 9 K CB -0.077 32.200 32.500 -0.370 0.000 0.721 9 K HN 0.656 nan 8.250 nan 0.000 0.447 10 H N -0.984 118.077 119.070 -0.014 0.000 2.575 10 H HA 0.041 4.564 4.556 -0.054 0.000 0.267 10 H C 0.592 175.593 175.328 -0.545 0.000 0.966 10 H CA 0.606 56.528 56.048 -0.211 0.000 1.165 10 H CB 0.362 30.045 29.762 -0.132 0.000 1.433 10 H HN 0.279 nan 8.280 nan 0.000 0.544 11 N N -0.504 118.114 118.700 -0.137 0.000 2.232 11 N HA 0.105 4.814 4.740 -0.051 0.000 0.240 11 N C 0.533 176.189 175.510 0.242 0.000 1.307 11 N CA 0.127 53.157 53.050 -0.033 0.000 0.859 11 N CB -0.017 38.495 38.487 0.042 0.000 1.260 11 N HN 0.141 nan 8.380 nan 0.000 0.501 12 G N 1.175 110.067 108.800 0.152 0.000 2.563 12 G HA2 0.329 4.258 3.960 -0.051 0.000 0.283 12 G HA3 0.329 4.258 3.960 -0.051 0.000 0.283 12 G C -1.504 173.012 174.900 -0.640 0.000 1.309 12 G CA -1.245 43.824 45.100 -0.053 0.000 1.022 12 G HN -0.098 nan 8.290 nan 0.000 0.501 13 P HA -0.138 nan 4.420 nan 0.000 0.218 13 P C 1.480 178.293 177.300 -0.811 0.000 1.152 13 P CA 1.167 63.227 63.100 -1.733 0.000 0.857 13 P CB 0.257 31.348 31.700 -1.016 0.000 0.787 14 E N -2.174 117.758 120.200 -0.447 0.000 2.482 14 E HA -0.106 4.213 4.350 -0.051 0.000 0.196 14 E C 1.518 178.026 176.600 -0.154 0.000 1.047 14 E CA 0.785 57.022 56.400 -0.271 0.000 0.869 14 E CB -0.635 28.894 29.700 -0.284 0.000 0.836 14 E HN 0.543 nan 8.360 nan 0.000 0.520 15 H N -2.002 117.031 119.070 -0.060 0.000 2.654 15 H HA 0.021 4.547 4.556 -0.050 0.000 0.264 15 H C 1.119 176.559 175.328 0.188 0.000 0.954 15 H CA 0.004 56.104 56.048 0.086 0.000 1.199 15 H CB 0.220 30.038 29.762 0.093 0.000 1.446 15 H HN 0.205 nan 8.280 nan 0.000 0.516 16 W N 1.860 123.268 121.300 0.180 0.000 2.364 16 W HA -0.140 4.490 4.660 -0.050 0.000 0.281 16 W C 2.345 178.942 176.519 0.130 0.000 1.219 16 W CA 1.342 58.777 57.345 0.150 0.000 1.220 16 W CB -1.185 28.308 29.460 0.054 0.000 1.127 16 W HN 0.576 nan 8.180 nan 0.000 0.556 17 H N -0.936 118.306 119.070 0.286 0.000 2.518 17 H HA 0.012 4.537 4.556 -0.051 0.000 0.289 17 H C 1.776 177.172 175.328 0.115 0.000 1.051 17 H CA 1.701 57.856 56.048 0.179 0.000 1.280 17 H CB -0.499 29.319 29.762 0.093 0.000 1.380 17 H HN 0.021 nan 8.280 nan 0.000 0.566 18 K N 0.052 120.088 120.400 -0.606 0.000 2.103 18 K HA -0.085 4.204 4.320 -0.051 0.000 0.204 18 K C 1.136 177.599 176.600 -0.227 0.000 1.052 18 K CA 1.366 57.407 56.287 -0.411 0.000 0.945 18 K CB 0.186 32.482 32.500 -0.341 0.000 0.722 18 K HN 0.305 nan 8.250 nan 0.000 0.443 19 D N -0.661 119.603 120.400 -0.227 0.000 2.271 19 D HA 0.022 4.631 4.640 -0.051 0.000 0.206 19 D C -0.335 175.480 176.300 -0.808 0.000 0.967 19 D CA 0.752 54.450 54.000 -0.504 0.000 0.867 19 D CB 0.366 40.783 40.800 -0.638 0.000 0.960 19 D HN 0.007 nan 8.370 nan 0.000 0.509 20 F N -0.147 119.796 119.950 -0.013 0.000 2.564 20 F HA 0.315 4.810 4.527 -0.053 0.000 0.361 20 F C -1.778 174.050 175.800 0.047 0.000 1.161 20 F CA -2.073 55.922 58.000 -0.007 0.000 1.198 20 F CB 1.910 40.873 39.000 -0.061 0.000 1.424 20 F HN -0.218 nan 8.300 nan 0.000 0.517 21 P HA -0.161 nan 4.420 nan 0.000 0.221 21 P C 1.987 179.374 177.300 0.145 0.000 1.145 21 P CA 1.199 64.383 63.100 0.140 0.000 0.795 21 P CB 0.388 32.133 31.700 0.076 0.000 0.775 22 I N -1.037 119.620 120.570 0.145 0.000 2.916 22 I HA -0.179 3.960 4.170 -0.051 0.000 0.267 22 I C 1.783 177.973 176.117 0.122 0.000 1.263 22 I CA 0.486 61.854 61.300 0.114 0.000 1.471 22 I CB -0.168 37.890 38.000 0.098 0.000 1.089 22 I HN -0.090 nan 8.210 nan 0.000 0.468 23 A N 0.558 123.479 122.820 0.170 0.000 2.032 23 A HA -0.242 4.047 4.320 -0.051 0.000 0.221 23 A C 2.008 179.660 177.584 0.114 0.000 1.165 23 A CA 1.554 53.696 52.037 0.175 0.000 0.645 23 A CB -0.361 18.802 19.000 0.271 0.000 0.807 23 A HN 0.452 nan 8.150 nan 0.000 0.453 24 K N -0.185 120.272 120.400 0.095 0.000 2.493 24 K HA 0.237 4.526 4.320 -0.051 0.000 0.207 24 K C 0.924 177.549 176.600 0.042 0.000 1.033 24 K CA 0.060 56.372 56.287 0.041 0.000 1.161 24 K CB 0.390 32.897 32.500 0.011 0.000 0.873 24 K HN 0.429 nan 8.250 nan 0.000 0.491 25 G N 0.615 109.451 108.800 0.059 0.000 2.611 25 G HA2 -0.032 3.897 3.960 -0.051 0.000 0.273 25 G HA3 -0.032 3.897 3.960 -0.051 0.000 0.273 25 G C 0.522 175.453 174.900 0.051 0.000 1.305 25 G CA -0.342 44.791 45.100 0.056 0.000 1.010 25 G HN 0.106 nan 8.290 nan 0.000 0.509 26 E N -0.562 119.669 120.200 0.053 0.000 2.435 26 E HA -0.016 4.303 4.350 -0.051 0.000 0.195 26 E C 1.260 177.904 176.600 0.074 0.000 1.029 26 E CA 0.359 56.791 56.400 0.053 0.000 0.865 26 E CB 0.246 29.974 29.700 0.048 0.000 0.833 26 E HN 0.635 nan 8.360 nan 0.000 0.510 27 R N 0.374 120.929 120.500 0.093 0.000 2.638 27 R HA 0.263 4.572 4.340 -0.051 0.000 0.269 27 R C -0.201 176.198 176.300 0.165 0.000 1.393 27 R CA -0.417 55.766 56.100 0.137 0.000 1.531 27 R CB 0.330 30.717 30.300 0.145 0.000 1.327 27 R HN -0.240 nan 8.270 nan 0.000 0.709 28 Q N 0.853 120.733 119.800 0.134 0.000 2.260 28 Q HA 0.413 4.722 4.340 -0.051 0.000 0.242 28 Q C -0.445 175.645 176.000 0.151 0.000 0.932 28 Q CA -0.203 55.681 55.803 0.134 0.000 0.891 28 Q CB 2.125 30.916 28.738 0.089 0.000 1.222 28 Q HN 0.368 nan 8.270 nan 0.000 0.453 29 S N 1.862 117.647 115.700 0.142 0.000 2.568 29 S HA 0.651 5.090 4.470 -0.051 0.000 0.293 29 S C -2.335 172.233 174.600 -0.054 0.000 1.089 29 S CA -1.113 57.112 58.200 0.042 0.000 0.945 29 S CB 2.087 65.327 63.200 0.067 0.000 1.077 29 S HN 0.442 nan 8.310 nan 0.000 0.485 30 P HA 0.515 nan 4.420 nan 0.000 0.293 30 P C -0.988 176.124 177.300 -0.315 0.000 1.304 30 P CA -0.441 62.306 63.100 -0.587 0.000 0.767 30 P CB 0.541 31.695 31.700 -0.911 0.000 1.247 31 V N -4.481 115.235 119.914 -0.329 0.000 3.130 31 V HA 0.537 4.626 4.120 -0.051 0.000 0.310 31 V C -0.821 175.195 176.094 -0.130 0.000 1.158 31 V CA -1.129 61.038 62.300 -0.221 0.000 1.029 31 V CB 1.440 33.040 31.823 -0.371 0.000 1.057 31 V HN 0.432 nan 8.190 nan 0.000 0.436 32 D N 1.237 121.561 120.400 -0.126 0.000 2.351 32 D HA 0.397 5.006 4.640 -0.051 0.000 0.251 32 D C -0.276 175.923 176.300 -0.167 0.000 1.137 32 D CA -0.029 53.907 54.000 -0.107 0.000 0.879 32 D CB 0.775 41.520 40.800 -0.093 0.000 1.181 32 D HN 0.630 nan 8.370 nan 0.000 0.448 33 I N 3.690 124.140 120.570 -0.201 0.000 2.287 33 I HA 0.105 4.245 4.170 -0.051 0.000 0.290 33 I C 0.256 176.167 176.117 -0.344 0.000 1.069 33 I CA -0.502 60.581 61.300 -0.363 0.000 1.237 33 I CB 0.758 38.380 38.000 -0.631 0.000 1.418 33 I HN 0.359 nan 8.210 nan 0.000 0.481 34 D N 5.465 125.722 120.400 -0.240 0.000 2.344 34 D HA -0.000 4.609 4.640 -0.051 0.000 0.253 34 D C 1.463 177.661 176.300 -0.170 0.000 1.255 34 D CA 0.008 53.916 54.000 -0.153 0.000 0.894 34 D CB 1.217 41.973 40.800 -0.074 0.000 1.067 34 D HN 0.652 nan 8.370 nan 0.000 0.492 35 T N 1.242 115.671 114.554 -0.207 0.000 2.962 35 T HA -0.151 4.168 4.350 -0.051 0.000 0.270 35 T C 1.489 176.104 174.700 -0.142 0.000 1.088 35 T CA 0.914 62.915 62.100 -0.166 0.000 1.127 35 T CB -0.155 68.633 68.868 -0.133 0.000 0.883 35 T HN 0.461 nan 8.240 nan 0.000 0.493 36 H N 0.746 119.835 119.070 0.031 0.000 2.512 36 H HA 0.150 4.676 4.556 -0.051 0.000 0.279 36 H C 1.913 177.253 175.328 0.019 0.000 0.999 36 H CA 1.467 57.535 56.048 0.033 0.000 1.283 36 H CB 0.001 29.774 29.762 0.018 0.000 1.421 36 H HN 0.457 nan 8.280 nan 0.000 0.554 37 T N 0.085 114.693 114.554 0.091 0.000 3.037 37 T HA 0.244 4.563 4.350 -0.051 0.000 0.252 37 T C 1.127 175.844 174.700 0.029 0.000 1.073 37 T CA 0.238 62.367 62.100 0.048 0.000 1.091 37 T CB 0.126 69.005 68.868 0.018 0.000 0.935 37 T HN 0.297 nan 8.240 nan 0.000 0.488 38 A N 2.066 124.898 122.820 0.020 0.000 2.511 38 A HA 0.389 4.678 4.320 -0.051 0.000 0.242 38 A C 0.267 177.885 177.584 0.058 0.000 1.069 38 A CA 0.098 52.166 52.037 0.052 0.000 0.763 38 A CB 0.088 19.157 19.000 0.115 0.000 1.001 38 A HN 0.321 nan 8.150 nan 0.000 0.498 39 K N 1.961 122.390 120.400 0.047 0.000 2.221 39 K HA 0.365 4.654 4.320 -0.051 0.000 0.258 39 K C -0.942 175.659 176.600 0.001 0.000 0.944 39 K CA -0.629 55.677 56.287 0.032 0.000 0.823 39 K CB 0.950 33.466 32.500 0.027 0.000 1.113 39 K HN 0.706 nan 8.250 nan 0.000 0.431 40 Y N 2.934 123.164 120.300 -0.118 0.000 2.620 40 Y HA -0.011 4.508 4.550 -0.052 0.000 0.330 40 Y C -0.402 175.443 175.900 -0.092 0.000 1.186 40 Y CA 0.476 58.477 58.100 -0.164 0.000 1.467 40 Y CB 0.667 39.027 38.460 -0.167 0.000 1.262 40 Y HN 0.535 nan 8.280 nan 0.000 0.550 41 D N 8.728 128.599 120.400 -0.883 0.000 2.462 41 D HA 0.246 4.855 4.640 -0.051 0.000 0.245 41 D C -2.078 173.751 176.300 -0.786 0.000 1.122 41 D CA -2.348 51.290 54.000 -0.603 0.000 0.864 41 D CB 1.791 42.415 40.800 -0.294 0.000 1.098 41 D HN 0.381 nan 8.370 nan 0.000 0.541 42 P HA -0.054 nan 4.420 nan 0.000 0.231 42 P C 1.028 178.229 177.300 -0.166 0.000 1.168 42 P CA 0.377 63.277 63.100 -0.333 0.000 0.779 42 P CB 0.206 31.853 31.700 -0.088 0.000 0.844 43 S N -1.032 114.581 115.700 -0.146 0.000 2.507 43 S HA -0.027 4.412 4.470 -0.051 0.000 0.235 43 S C 0.977 175.541 174.600 -0.060 0.000 0.988 43 S CA 0.090 58.245 58.200 -0.075 0.000 0.944 43 S CB -1.012 62.156 63.200 -0.053 0.000 0.762 43 S HN -0.044 nan 8.310 nan 0.000 0.526 44 L N 2.957 124.123 121.223 -0.094 0.000 2.477 44 L HA 0.338 4.647 4.340 -0.051 0.000 0.272 44 L C 0.332 177.205 176.870 0.005 0.000 1.157 44 L CA 0.262 55.086 54.840 -0.027 0.000 0.889 44 L CB 0.003 42.030 42.059 -0.053 0.000 1.158 44 L HN 0.183 nan 8.230 nan 0.000 0.473 45 K N 5.805 126.222 120.400 0.029 0.000 2.138 45 K HA 0.322 4.611 4.320 -0.051 0.000 0.251 45 K C -2.129 174.507 176.600 0.059 0.000 1.015 45 K CA -1.304 55.000 56.287 0.028 0.000 0.917 45 K CB 0.018 32.525 32.500 0.011 0.000 1.021 45 K HN 0.427 nan 8.250 nan 0.000 0.485 46 P HA -0.010 nan 4.420 nan 0.000 0.271 46 P C -0.501 176.820 177.300 0.036 0.000 1.218 46 P CA -0.131 63.005 63.100 0.061 0.000 0.780 46 P CB 0.545 32.262 31.700 0.029 0.000 0.901 47 L N 1.877 123.135 121.223 0.058 0.000 2.410 47 L HA 0.128 4.437 4.340 -0.051 0.000 0.273 47 L C 0.634 177.449 176.870 -0.093 0.000 1.152 47 L CA 0.399 55.206 54.840 -0.056 0.000 0.855 47 L CB 0.605 42.620 42.059 -0.074 0.000 1.129 47 L HN 0.452 nan 8.230 nan 0.000 0.463 48 S N 3.997 119.614 115.700 -0.139 0.000 2.640 48 S HA 0.442 4.881 4.470 -0.051 0.000 0.320 48 S C -0.777 173.697 174.600 -0.209 0.000 1.097 48 S CA -0.652 57.463 58.200 -0.141 0.000 1.092 48 S CB 1.144 64.283 63.200 -0.100 0.000 0.988 48 S HN 0.317 nan 8.310 nan 0.000 0.470 49 V N 5.230 124.986 119.914 -0.264 0.000 2.333 49 V HA 0.439 4.528 4.120 -0.051 0.000 0.274 49 V C -0.062 175.811 176.094 -0.368 0.000 1.028 49 V CA -0.459 61.578 62.300 -0.437 0.000 0.851 49 V CB 1.183 32.653 31.823 -0.588 0.000 1.000 49 V HN 0.895 nan 8.190 nan 0.000 0.456 50 S N 5.048 120.609 115.700 -0.232 0.000 2.426 50 S HA 0.454 4.893 4.470 -0.051 0.000 0.236 50 S C 0.103 174.792 174.600 0.149 0.000 1.368 50 S CA -0.440 57.725 58.200 -0.059 0.000 1.154 50 S CB 0.078 63.267 63.200 -0.020 0.000 1.037 50 S HN 0.751 nan 8.310 nan 0.000 0.481 51 Y N 1.154 121.435 120.300 -0.031 0.000 2.584 51 Y HA 0.038 4.558 4.550 -0.049 0.000 0.254 51 Y C 1.900 177.796 175.900 -0.007 0.000 1.177 51 Y CA -0.615 57.470 58.100 -0.025 0.000 1.216 51 Y CB 0.399 38.839 38.460 -0.033 0.000 1.172 51 Y HN 0.606 nan 8.280 nan 0.000 0.529 52 D N 0.464 120.943 120.400 0.131 0.000 2.218 52 D HA -0.243 4.366 4.640 -0.051 0.000 0.204 52 D C 1.426 177.768 176.300 0.071 0.000 0.976 52 D CA 1.062 55.108 54.000 0.077 0.000 0.853 52 D CB 0.020 40.844 40.800 0.041 0.000 0.939 52 D HN 0.325 nan 8.370 nan 0.000 0.481 53 Q N 0.541 120.388 119.800 0.077 0.000 2.246 53 Q HA 0.329 4.638 4.340 -0.051 0.000 0.202 53 Q C -0.132 175.921 176.000 0.089 0.000 0.883 53 Q CA -0.219 55.625 55.803 0.068 0.000 0.952 53 Q CB 0.426 29.196 28.738 0.055 0.000 1.078 53 Q HN 0.335 nan 8.270 nan 0.000 0.493 54 A N 0.063 122.946 122.820 0.104 0.000 2.531 54 A HA 0.314 4.603 4.320 -0.051 0.000 0.236 54 A C -0.218 177.514 177.584 0.247 0.000 1.062 54 A CA 0.360 52.487 52.037 0.151 0.000 0.760 54 A CB 0.262 19.308 19.000 0.077 0.000 0.995 54 A HN 0.267 nan 8.150 nan 0.000 0.501 55 T N 2.535 117.292 114.554 0.338 0.000 2.991 55 T HA 0.428 4.747 4.350 -0.051 0.000 0.347 55 T C 0.225 175.004 174.700 0.132 0.000 1.122 55 T CA -0.084 62.141 62.100 0.207 0.000 1.062 55 T CB 0.373 69.316 68.868 0.125 0.000 1.043 55 T HN 0.926 nan 8.240 nan 0.000 0.491 56 S N 2.947 118.595 115.700 -0.088 0.000 2.585 56 S HA 0.491 4.930 4.470 -0.051 0.000 0.273 56 S C 0.829 175.283 174.600 -0.243 0.000 1.339 56 S CA -0.770 57.093 58.200 -0.561 0.000 1.028 56 S CB 0.870 63.783 63.200 -0.477 0.000 0.906 56 S HN 0.592 nan 8.310 nan 0.000 0.528 57 L N 0.125 121.209 121.223 -0.233 0.000 2.663 57 L HA 0.482 4.791 4.340 -0.051 0.000 0.218 57 L C 1.136 177.982 176.870 -0.040 0.000 1.043 57 L CA -0.050 54.734 54.840 -0.093 0.000 0.876 57 L CB 0.220 42.239 42.059 -0.066 0.000 1.263 57 L HN 0.743 nan 8.230 nan 0.000 0.486 58 R N 0.207 120.674 120.500 -0.056 0.000 2.712 58 R HA 0.481 4.790 4.340 -0.051 0.000 0.272 58 R C -2.230 174.010 176.300 -0.100 0.000 1.032 58 R CA -0.515 55.570 56.100 -0.025 0.000 0.874 58 R CB 2.780 33.052 30.300 -0.047 0.000 1.256 58 R HN 0.007 nan 8.270 nan 0.000 0.468 59 I N 3.004 123.483 120.570 -0.151 0.000 2.545 59 I HA 0.508 4.647 4.170 -0.051 0.000 0.292 59 I C -1.754 174.268 176.117 -0.159 0.000 1.040 59 I CA -1.085 60.056 61.300 -0.265 0.000 1.068 59 I CB 1.924 39.566 38.000 -0.597 0.000 1.251 59 I HN 0.603 nan 8.210 nan 0.000 0.424 60 L N 6.998 128.168 121.223 -0.089 0.000 2.431 60 L HA 0.495 4.804 4.340 -0.051 0.000 0.266 60 L C -1.290 175.593 176.870 0.023 0.000 0.978 60 L CA -0.213 54.600 54.840 -0.045 0.000 0.822 60 L CB 1.959 43.994 42.059 -0.040 0.000 1.310 60 L HN 0.681 nan 8.230 nan 0.000 0.409 61 N N 2.456 121.164 118.700 0.013 0.000 2.408 61 N HA 0.184 4.893 4.740 -0.051 0.000 0.257 61 N C -0.090 175.436 175.510 0.025 0.000 1.064 61 N CA -0.371 52.714 53.050 0.058 0.000 0.952 61 N CB 0.580 39.082 38.487 0.026 0.000 1.093 61 N HN 0.789 nan 8.380 nan 0.000 0.490 62 N N 3.774 122.500 118.700 0.044 0.000 2.276 62 N HA 0.145 4.855 4.740 -0.051 0.000 0.212 62 N C 0.995 176.442 175.510 -0.105 0.000 1.127 62 N CA 0.253 53.304 53.050 0.003 0.000 0.834 62 N CB 0.345 38.867 38.487 0.057 0.000 1.014 62 N HN 0.800 nan 8.380 nan 0.000 0.491 63 G N -0.196 108.539 108.800 -0.109 0.000 2.234 63 G HA2 -0.351 3.578 3.960 -0.051 0.000 0.260 63 G HA3 -0.351 3.578 3.960 -0.051 0.000 0.260 63 G C 0.614 175.314 174.900 -0.333 0.000 0.987 63 G CA 0.766 45.707 45.100 -0.266 0.000 0.625 63 G HN 0.621 nan 8.290 nan 0.000 0.532 64 H N -0.513 118.648 119.070 0.151 0.000 3.067 64 H HA 0.682 5.240 4.556 0.003 0.000 0.241 64 H C 1.179 176.660 175.328 0.256 0.000 0.961 64 H CA 0.971 57.184 56.048 0.275 0.000 1.123 64 H CB 0.821 30.697 29.762 0.190 0.000 1.448 64 H HN 0.957 nan 8.280 nan 0.000 0.457 65 A N 0.423 123.390 122.820 0.244 0.000 2.594 65 A HA 0.546 4.835 4.320 -0.051 0.000 0.307 65 A C -1.754 175.948 177.584 0.197 0.000 1.203 65 A CA -0.769 51.352 52.037 0.140 0.000 0.644 65 A CB 0.458 19.457 19.000 -0.003 0.000 1.349 65 A HN 0.173 nan 8.150 nan 0.000 0.510 66 F N -0.053 120.014 119.950 0.195 0.000 2.508 66 F HA 0.816 5.299 4.527 -0.073 0.000 0.325 66 F C -0.644 175.182 175.800 0.043 0.000 1.090 66 F CA -1.290 56.737 58.000 0.045 0.000 0.945 66 F CB 1.294 40.251 39.000 -0.073 0.000 1.156 66 F HN 0.276 nan 8.300 nan 0.000 0.463 67 N N 1.982 120.742 118.700 0.101 0.000 2.372 67 N HA 0.440 5.149 4.740 -0.051 0.000 0.291 67 N C -1.276 174.169 175.510 -0.108 0.000 1.024 67 N CA -0.605 52.436 53.050 -0.016 0.000 0.873 67 N CB 2.373 40.837 38.487 -0.038 0.000 1.206 67 N HN 0.530 nan 8.380 nan 0.000 0.486 68 V N 2.252 121.963 119.914 -0.337 0.000 2.364 68 V HA 0.224 4.313 4.120 -0.051 0.000 0.272 68 V C 0.363 176.233 176.094 -0.373 0.000 1.036 68 V CA -0.545 61.436 62.300 -0.532 0.000 0.880 68 V CB 0.636 31.805 31.823 -1.091 0.000 0.991 68 V HN 0.522 nan 8.190 nan 0.000 0.460 69 E N 4.017 124.050 120.200 -0.279 0.000 2.231 69 E HA 0.602 4.921 4.350 -0.051 0.000 0.277 69 E C -1.293 175.148 176.600 -0.265 0.000 0.999 69 E CA -0.367 55.952 56.400 -0.134 0.000 0.827 69 E CB 1.737 31.378 29.700 -0.098 0.000 1.101 69 E HN 0.494 nan 8.360 nan 0.000 0.393 70 F N 0.600 120.540 119.950 -0.016 0.000 2.556 70 F HA 0.173 4.670 4.527 -0.051 0.000 0.327 70 F C 0.287 176.107 175.800 0.035 0.000 1.059 70 F CA -1.091 56.920 58.000 0.020 0.000 0.953 70 F CB 1.215 40.221 39.000 0.011 0.000 1.227 70 F HN 0.308 nan 8.300 nan 0.000 0.478 71 D N 1.461 121.990 120.400 0.214 0.000 2.346 71 D HA 0.077 4.686 4.640 -0.051 0.000 0.260 71 D C -0.141 176.273 176.300 0.189 0.000 1.252 71 D CA -0.088 54.007 54.000 0.158 0.000 0.895 71 D CB 0.332 41.199 40.800 0.112 0.000 1.097 71 D HN 0.510 nan 8.370 nan 0.000 0.489 72 D N 1.133 121.657 120.400 0.207 0.000 2.643 72 D HA -0.034 4.575 4.640 -0.051 0.000 0.244 72 D C 0.663 177.123 176.300 0.266 0.000 1.257 72 D CA -0.249 53.900 54.000 0.248 0.000 0.831 72 D CB -0.381 40.670 40.800 0.418 0.000 1.043 72 D HN 0.189 nan 8.370 nan 0.000 0.488 73 S N -1.036 114.773 115.700 0.181 0.000 2.593 73 S HA 0.092 4.531 4.470 -0.051 0.000 0.217 73 S C 0.560 175.231 174.600 0.120 0.000 0.966 73 S CA -0.131 58.164 58.200 0.158 0.000 0.914 73 S CB -0.058 63.208 63.200 0.110 0.000 0.776 73 S HN 0.311 nan 8.310 nan 0.000 0.523 74 Q N -0.204 119.654 119.800 0.096 0.000 2.590 74 Q HA 0.315 4.624 4.340 -0.051 0.000 0.295 74 Q C -1.860 174.152 176.000 0.020 0.000 0.973 74 Q CA -0.983 54.852 55.803 0.054 0.000 0.768 74 Q CB 0.706 29.471 28.738 0.045 0.000 1.479 74 Q HN -0.023 nan 8.270 nan 0.000 0.419 75 D N 1.503 121.898 120.400 -0.009 0.000 2.662 75 D HA 0.020 4.629 4.640 -0.051 0.000 0.228 75 D C 0.277 176.577 176.300 -0.001 0.000 1.090 75 D CA 0.654 54.635 54.000 -0.032 0.000 1.118 75 D CB 0.258 41.033 40.800 -0.040 0.000 1.129 75 D HN 0.304 nan 8.370 nan 0.000 0.472 76 K N 0.049 120.460 120.400 0.017 0.000 2.128 76 K HA 0.173 4.462 4.320 -0.051 0.000 0.202 76 K C 0.626 177.255 176.600 0.048 0.000 1.050 76 K CA 0.433 56.744 56.287 0.040 0.000 0.966 76 K CB 0.602 33.141 32.500 0.065 0.000 0.759 76 K HN 0.136 nan 8.250 nan 0.000 0.454 77 A N 1.469 124.309 122.820 0.033 0.000 2.385 77 A HA 0.511 4.800 4.320 -0.051 0.000 0.290 77 A C -0.784 176.871 177.584 0.118 0.000 1.094 77 A CA -0.702 51.382 52.037 0.078 0.000 0.729 77 A CB 1.104 20.017 19.000 -0.144 0.000 1.194 77 A HN 0.001 nan 8.150 nan 0.000 0.442 78 V N 0.482 120.506 119.914 0.184 0.000 3.007 78 V HA 0.788 4.878 4.120 -0.051 0.000 0.311 78 V C -0.927 175.195 176.094 0.047 0.000 1.120 78 V CA -0.941 61.422 62.300 0.106 0.000 0.980 78 V CB 1.862 33.685 31.823 0.001 0.000 1.033 78 V HN 0.815 nan 8.190 nan 0.000 0.429 79 L N 2.636 123.810 121.223 -0.082 0.000 2.322 79 L HA 0.731 5.040 4.340 -0.051 0.000 0.281 79 L C -0.304 176.468 176.870 -0.164 0.000 1.014 79 L CA -0.445 54.231 54.840 -0.273 0.000 0.815 79 L CB 1.787 43.447 42.059 -0.666 0.000 1.247 79 L HN 0.918 nan 8.230 nan 0.000 0.421 80 K N 1.960 122.263 120.400 -0.163 0.000 2.469 80 K HA 0.770 5.059 4.320 -0.051 0.000 0.268 80 K C -0.186 176.336 176.600 -0.129 0.000 1.027 80 K CA -0.349 55.879 56.287 -0.098 0.000 0.893 80 K CB 2.025 34.490 32.500 -0.058 0.000 1.460 80 K HN 0.734 nan 8.250 nan 0.000 0.449 81 G N 0.087 108.835 108.800 -0.086 0.000 2.593 81 G HA2 0.051 3.980 3.960 -0.051 0.000 0.237 81 G HA3 0.051 3.980 3.960 -0.051 0.000 0.237 81 G C 0.528 175.367 174.900 -0.102 0.000 1.312 81 G CA 0.105 45.162 45.100 -0.072 0.000 0.896 81 G HN 1.331 nan 8.290 nan 0.000 0.574 82 G N -0.569 108.202 108.800 -0.048 0.000 2.651 82 G HA2 -0.099 3.830 3.960 -0.051 0.000 0.315 82 G HA3 -0.099 3.830 3.960 -0.051 0.000 0.315 82 G C -0.300 174.603 174.900 0.006 0.000 1.258 82 G CA 1.923 47.024 45.100 0.001 0.000 1.002 82 G HN 1.563 nan 8.290 nan 0.000 0.551 83 P HA 0.255 nan 4.420 nan 0.000 0.255 83 P C 0.699 177.967 177.300 -0.054 0.000 1.248 83 P CA 0.287 63.377 63.100 -0.016 0.000 0.807 83 P CB 0.036 31.736 31.700 -0.000 0.000 1.150 84 L N 0.479 121.638 121.223 -0.106 0.000 2.350 84 L HA 0.316 4.625 4.340 -0.051 0.000 0.275 84 L C 0.242 177.129 176.870 0.028 0.000 1.099 84 L CA -0.430 54.362 54.840 -0.079 0.000 0.808 84 L CB 0.278 42.206 42.059 -0.217 0.000 1.149 84 L HN -0.266 nan 8.230 nan 0.000 0.442 85 D N 1.906 122.368 120.400 0.104 0.000 2.233 85 D HA 0.570 5.179 4.640 -0.051 0.000 0.240 85 D C 0.504 176.863 176.300 0.099 0.000 1.074 85 D CA 0.589 54.635 54.000 0.076 0.000 0.838 85 D CB 1.722 42.552 40.800 0.049 0.000 1.124 85 D HN 0.767 nan 8.370 nan 0.000 0.475 86 G N 1.962 110.780 108.800 0.030 0.000 2.615 86 G HA2 -0.155 3.774 3.960 -0.051 0.000 0.218 86 G HA3 -0.155 3.774 3.960 -0.051 0.000 0.218 86 G C -0.546 174.365 174.900 0.018 0.000 1.339 86 G CA -0.628 44.456 45.100 -0.025 0.000 0.884 86 G HN 0.518 nan 8.290 nan 0.000 0.559 87 T N 0.828 115.328 114.554 -0.090 0.000 2.779 87 T HA 0.615 4.935 4.350 -0.051 0.000 0.280 87 T C -0.954 173.631 174.700 -0.193 0.000 0.987 87 T CA -0.006 62.046 62.100 -0.081 0.000 0.966 87 T CB 1.130 69.920 68.868 -0.130 0.000 0.933 87 T HN 0.494 nan 8.240 nan 0.000 0.442 88 Y N 1.722 121.913 120.300 -0.182 0.000 2.341 88 Y HA 0.501 5.020 4.550 -0.053 0.000 0.338 88 Y C 0.626 176.407 175.900 -0.199 0.000 0.965 88 Y CA -1.117 56.869 58.100 -0.190 0.000 1.108 88 Y CB 1.494 39.876 38.460 -0.130 0.000 1.180 88 Y HN 0.376 nan 8.280 nan 0.000 0.458 89 R N 3.129 123.433 120.500 -0.326 0.000 2.368 89 R HA 0.403 4.712 4.340 -0.051 0.000 0.302 89 R C -1.057 175.156 176.300 -0.144 0.000 1.002 89 R CA -1.004 54.899 56.100 -0.328 0.000 0.929 89 R CB 0.806 30.660 30.300 -0.742 0.000 1.073 89 R HN 0.697 nan 8.270 nan 0.000 0.464 90 L N 5.660 126.871 121.223 -0.020 0.000 2.462 90 L HA 0.106 4.415 4.340 -0.051 0.000 0.272 90 L C 0.410 177.218 176.870 -0.103 0.000 1.166 90 L CA 0.857 55.549 54.840 -0.246 0.000 0.880 90 L CB 0.693 42.449 42.059 -0.505 0.000 1.142 90 L HN 0.865 nan 8.230 nan 0.000 0.473 91 I N 2.561 123.129 120.570 -0.004 0.000 3.883 91 I HA 0.190 4.329 4.170 -0.051 0.000 0.305 91 I C -0.324 175.886 176.117 0.155 0.000 1.247 91 I CA 0.017 61.413 61.300 0.161 0.000 1.350 91 I CB 0.254 38.393 38.000 0.230 0.000 1.194 91 I HN 0.894 nan 8.210 nan 0.000 0.441 92 Q N 0.394 120.247 119.800 0.089 0.000 2.647 92 Q HA 0.387 4.696 4.340 -0.051 0.000 0.283 92 Q C -1.264 174.836 176.000 0.167 0.000 0.943 92 Q CA -0.842 55.059 55.803 0.162 0.000 0.813 92 Q CB 1.261 30.030 28.738 0.051 0.000 1.477 92 Q HN 0.151 nan 8.270 nan 0.000 0.393 93 F N -1.345 118.716 119.950 0.184 0.000 2.611 93 F HA 0.932 5.432 4.527 -0.045 0.000 0.324 93 F C -0.551 175.260 175.800 0.019 0.000 1.061 93 F CA -0.660 57.352 58.000 0.020 0.000 0.954 93 F CB 1.871 40.838 39.000 -0.056 0.000 1.301 93 F HN 0.878 nan 8.300 nan 0.000 0.482 94 H N -1.121 117.999 119.070 0.083 0.000 2.918 94 H HA 0.606 5.134 4.556 -0.047 0.000 0.303 94 H C -2.323 172.828 175.328 -0.295 0.000 1.380 94 H CA -1.169 54.792 56.048 -0.145 0.000 1.134 94 H CB 1.591 31.277 29.762 -0.127 0.000 1.842 94 H HN 0.663 nan 8.280 nan 0.000 0.533 95 F N -0.222 119.689 119.950 -0.064 0.000 2.631 95 F HA 0.492 4.984 4.527 -0.059 0.000 0.328 95 F C 0.175 176.030 175.800 0.093 0.000 1.067 95 F CA -0.672 57.396 58.000 0.114 0.000 0.969 95 F CB 1.861 41.075 39.000 0.357 0.000 1.332 95 F HN 0.421 nan 8.300 nan 0.000 0.490 96 H N -0.097 119.304 119.070 0.552 0.000 2.600 96 H HA 0.412 4.941 4.556 -0.045 0.000 0.357 96 H C -1.473 174.187 175.328 0.554 0.000 1.106 96 H CA -0.915 55.350 56.048 0.362 0.000 1.193 96 H CB 2.173 32.097 29.762 0.269 0.000 1.594 96 H HN 0.811 nan 8.280 nan 0.000 0.526 97 W N 1.166 122.712 121.300 0.411 0.000 2.988 97 W HA 0.660 5.279 4.660 -0.069 0.000 0.355 97 W C -0.850 175.869 176.519 0.334 0.000 1.233 97 W CA -1.340 56.202 57.345 0.327 0.000 1.176 97 W CB 0.501 30.166 29.460 0.341 0.000 1.477 97 W HN 0.706 nan 8.180 nan 0.000 0.582 98 G N -0.234 108.852 108.800 0.475 0.000 2.601 98 G HA2 0.433 4.362 3.960 -0.051 0.000 0.317 98 G HA3 0.433 4.362 3.960 -0.051 0.000 0.317 98 G C 0.237 175.358 174.900 0.369 0.000 1.246 98 G CA -0.415 44.907 45.100 0.369 0.000 1.012 98 G HN 0.909 nan 8.290 nan 0.000 0.494 99 S N -1.445 114.431 115.700 0.294 0.000 2.501 99 S HA 0.265 4.704 4.470 -0.051 0.000 0.220 99 S C 0.532 175.237 174.600 0.176 0.000 0.997 99 S CA 0.240 58.578 58.200 0.229 0.000 0.919 99 S CB -0.056 63.260 63.200 0.192 0.000 0.778 99 S HN 0.189 nan 8.310 nan 0.000 0.523 100 L N 1.505 122.824 121.223 0.160 0.000 2.376 100 L HA 0.508 4.817 4.340 -0.051 0.000 0.258 100 L C -0.073 176.848 176.870 0.084 0.000 1.013 100 L CA -0.401 54.502 54.840 0.105 0.000 0.822 100 L CB 1.540 43.651 42.059 0.087 0.000 1.388 100 L HN -0.058 nan 8.230 nan 0.000 0.413 101 D N 0.992 121.422 120.400 0.051 0.000 2.312 101 D HA -0.028 4.581 4.640 -0.051 0.000 0.211 101 D C 1.583 177.885 176.300 0.004 0.000 0.964 101 D CA 0.955 54.975 54.000 0.033 0.000 0.877 101 D CB 0.334 41.144 40.800 0.016 0.000 0.924 101 D HN 0.814 nan 8.370 nan 0.000 0.515 102 G N 0.251 109.046 108.800 -0.008 0.000 3.026 102 G HA2 -0.006 3.923 3.960 -0.051 0.000 0.208 102 G HA3 -0.006 3.923 3.960 -0.051 0.000 0.208 102 G C 0.434 175.280 174.900 -0.090 0.000 1.169 102 G CA -0.063 45.005 45.100 -0.052 0.000 0.788 102 G HN 0.328 nan 8.290 nan 0.000 0.533 103 Q N -3.159 116.590 119.800 -0.086 0.000 2.482 103 Q HA 0.593 4.903 4.340 -0.051 0.000 0.286 103 Q C 0.045 175.886 176.000 -0.265 0.000 1.007 103 Q CA -0.505 55.150 55.803 -0.246 0.000 0.801 103 Q CB 1.513 30.167 28.738 -0.139 0.000 1.455 103 Q HN 0.367 nan 8.270 nan 0.000 0.398 104 G N 0.664 109.040 108.800 -0.707 0.000 3.382 104 G HA2 -0.158 3.771 3.960 -0.051 0.000 0.214 104 G HA3 -0.158 3.771 3.960 -0.051 0.000 0.214 104 G C 0.076 174.816 174.900 -0.267 0.000 1.025 104 G CA 0.097 44.958 45.100 -0.398 0.000 0.869 104 G HN 1.128 nan 8.290 nan 0.000 0.458 105 S N 0.501 116.097 115.700 -0.173 0.000 2.593 105 S HA 0.579 5.018 4.470 -0.051 0.000 0.269 105 S C 0.848 175.445 174.600 -0.005 0.000 1.334 105 S CA 0.654 58.915 58.200 0.102 0.000 1.015 105 S CB 2.021 65.454 63.200 0.389 0.000 0.912 105 S HN 0.373 nan 8.310 nan 0.000 0.541 106 E N 0.696 120.982 120.200 0.144 0.000 2.065 106 E HA 0.033 4.352 4.350 -0.051 0.000 0.191 106 E C -0.088 176.507 176.600 -0.009 0.000 0.960 106 E CA 0.400 56.844 56.400 0.074 0.000 0.824 106 E CB -0.257 29.419 29.700 -0.040 0.000 0.793 106 E HN 0.780 nan 8.360 nan 0.000 0.459 107 H N 0.916 120.090 119.070 0.174 0.000 2.771 107 H HA 0.075 4.599 4.556 -0.052 0.000 0.364 107 H C 0.140 175.625 175.328 0.262 0.000 1.133 107 H CA 0.630 56.799 56.048 0.203 0.000 1.423 107 H CB 0.720 30.645 29.762 0.273 0.000 1.425 107 H HN 0.056 nan 8.280 nan 0.000 0.606 108 T N -0.906 113.766 114.554 0.197 0.000 2.924 108 T HA 0.630 4.949 4.350 -0.051 0.000 0.291 108 T C -0.790 173.884 174.700 -0.043 0.000 1.045 108 T CA -1.038 61.081 62.100 0.030 0.000 1.015 108 T CB 1.323 70.160 68.868 -0.051 0.000 1.103 108 T HN 0.274 nan 8.240 nan 0.000 0.496 109 V N 2.264 122.093 119.914 -0.143 0.000 2.376 109 V HA 0.344 4.433 4.120 -0.051 0.000 0.287 109 V C -0.544 175.457 176.094 -0.156 0.000 1.015 109 V CA -0.729 61.458 62.300 -0.189 0.000 0.834 109 V CB 0.892 32.621 31.823 -0.156 0.000 1.001 109 V HN 1.109 nan 8.190 nan 0.000 0.428 110 D N 4.925 125.234 120.400 -0.152 0.000 2.686 110 D HA -0.188 4.421 4.640 -0.051 0.000 0.235 110 D C 1.068 177.317 176.300 -0.086 0.000 1.160 110 D CA 0.974 54.918 54.000 -0.092 0.000 0.645 110 D CB -0.440 40.329 40.800 -0.052 0.000 1.039 110 D HN 0.843 nan 8.370 nan 0.000 0.423 111 K N -2.814 117.528 120.400 -0.096 0.000 3.547 111 K HA -0.263 4.026 4.320 -0.051 0.000 0.309 111 K C 0.588 177.115 176.600 -0.122 0.000 1.324 111 K CA 1.226 57.460 56.287 -0.089 0.000 0.988 111 K CB -1.264 31.197 32.500 -0.064 0.000 1.261 111 K HN 0.564 nan 8.250 nan 0.000 0.444 112 K N 2.408 122.709 120.400 -0.165 0.000 2.368 112 K HA 0.115 4.404 4.320 -0.051 0.000 0.282 112 K C -0.391 176.031 176.600 -0.297 0.000 1.035 112 K CA 0.158 56.294 56.287 -0.252 0.000 0.973 112 K CB 0.504 32.803 32.500 -0.335 0.000 0.957 112 K HN -0.012 nan 8.250 nan 0.000 0.474 113 K N 3.556 123.774 120.400 -0.303 0.000 2.183 113 K HA 0.183 4.472 4.320 -0.051 0.000 0.274 113 K C -0.875 175.525 176.600 -0.334 0.000 1.009 113 K CA -0.581 55.540 56.287 -0.277 0.000 0.888 113 K CB 0.883 33.208 32.500 -0.291 0.000 1.078 113 K HN 0.388 nan 8.250 nan 0.000 0.459 114 Y N 0.032 120.226 120.300 -0.177 0.000 2.392 114 Y HA 0.170 4.688 4.550 -0.052 0.000 0.323 114 Y C 1.439 177.320 175.900 -0.031 0.000 1.291 114 Y CA -0.115 57.937 58.100 -0.081 0.000 1.345 114 Y CB 1.008 39.474 38.460 0.010 0.000 1.320 114 Y HN 0.729 nan 8.280 nan 0.000 0.518 115 A N 0.738 123.680 122.820 0.203 0.000 2.015 115 A HA 0.369 4.659 4.320 -0.051 0.000 0.219 115 A C 0.767 178.477 177.584 0.211 0.000 1.163 115 A CA 1.567 53.687 52.037 0.139 0.000 0.646 115 A CB -0.549 18.515 19.000 0.106 0.000 0.806 115 A HN 0.747 nan 8.150 nan 0.000 0.448 116 A N -1.728 121.264 122.820 0.287 0.000 2.564 116 A HA 0.666 4.956 4.320 -0.051 0.000 0.291 116 A C -1.061 176.763 177.584 0.401 0.000 1.102 116 A CA -0.239 52.030 52.037 0.386 0.000 0.660 116 A CB 0.689 19.941 19.000 0.419 0.000 1.283 116 A HN 0.212 nan 8.150 nan 0.000 0.430 117 E N -0.138 120.312 120.200 0.417 0.000 2.290 117 E HA 0.510 4.829 4.350 -0.051 0.000 0.274 117 E C -2.004 174.680 176.600 0.140 0.000 0.889 117 E CA -0.655 55.891 56.400 0.242 0.000 0.760 117 E CB 1.825 31.622 29.700 0.163 0.000 1.206 117 E HN 0.799 nan 8.360 nan 0.000 0.419 118 L N 4.413 125.643 121.223 0.012 0.000 2.289 118 L HA 0.438 4.747 4.340 -0.051 0.000 0.285 118 L C -1.480 175.289 176.870 -0.170 0.000 1.049 118 L CA -0.052 54.609 54.840 -0.297 0.000 0.804 118 L CB 0.988 42.871 42.059 -0.294 0.000 1.195 118 L HN 0.629 nan 8.230 nan 0.000 0.428 119 H N 5.326 124.209 119.070 -0.312 0.000 2.539 119 H HA 0.497 5.021 4.556 -0.053 0.000 0.332 119 H C -1.083 174.123 175.328 -0.203 0.000 1.031 119 H CA -0.877 55.057 56.048 -0.190 0.000 1.206 119 H CB 1.490 31.133 29.762 -0.198 0.000 1.446 119 H HN 0.502 nan 8.280 nan 0.000 0.496 120 L N 4.524 125.787 121.223 0.067 0.000 2.265 120 L HA 0.283 4.592 4.340 -0.051 0.000 0.289 120 L C -0.468 176.349 176.870 -0.087 0.000 1.033 120 L CA -0.656 54.196 54.840 0.021 0.000 0.814 120 L CB 1.258 43.375 42.059 0.097 0.000 1.203 120 L HN 0.356 nan 8.230 nan 0.000 0.423 121 V N 2.867 122.691 119.914 -0.150 0.000 2.407 121 V HA 0.403 4.492 4.120 -0.051 0.000 0.278 121 V C -0.542 175.435 176.094 -0.195 0.000 1.037 121 V CA -0.615 61.659 62.300 -0.043 0.000 0.900 121 V CB 0.983 32.890 31.823 0.141 0.000 0.983 121 V HN 0.655 nan 8.190 nan 0.000 0.459 122 H N 3.390 122.561 119.070 0.169 0.000 2.768 122 H HA 0.643 5.170 4.556 -0.049 0.000 0.371 122 H C -0.823 174.742 175.328 0.395 0.000 1.151 122 H CA -0.674 55.494 56.048 0.201 0.000 1.165 122 H CB 1.598 31.425 29.762 0.109 0.000 1.722 122 H HN 0.777 nan 8.280 nan 0.000 0.543 123 W N 1.064 122.596 121.300 0.387 0.000 2.761 123 W HA 0.442 5.070 4.660 -0.052 0.000 0.340 123 W C -0.687 175.853 176.519 0.034 0.000 1.072 123 W CA -0.924 56.585 57.345 0.274 0.000 1.215 123 W CB 0.953 30.581 29.460 0.280 0.000 1.420 123 W HN 0.444 nan 8.180 nan 0.000 0.519 124 N N 2.978 121.674 118.700 -0.006 0.000 2.438 124 N HA 0.004 4.713 4.740 -0.051 0.000 0.267 124 N C 0.519 175.929 175.510 -0.167 0.000 1.222 124 N CA 0.577 53.281 53.050 -0.577 0.000 0.930 124 N CB 0.865 39.078 38.487 -0.458 0.000 1.083 124 N HN 0.520 nan 8.380 nan 0.000 0.476 128 Y N 1.478 121.826 120.300 0.079 0.000 2.457 128 Y HA 0.287 4.806 4.550 -0.052 0.000 0.263 128 Y C 1.743 177.694 175.900 0.085 0.000 1.164 128 Y CA 0.230 58.367 58.100 0.062 0.000 1.274 128 Y CB 1.425 39.901 38.460 0.027 0.000 1.097 128 Y HN 0.451 nan 8.280 nan 0.000 0.523 129 G N 1.075 110.061 108.800 0.309 0.000 2.458 129 G HA2 -0.368 3.561 3.960 -0.051 0.000 0.237 129 G HA3 -0.368 3.561 3.960 -0.051 0.000 0.237 129 G C -0.156 174.799 174.900 0.091 0.000 1.113 129 G CA 0.847 46.089 45.100 0.237 0.000 0.655 129 G HN 0.522 nan 8.290 nan 0.000 0.513 130 D N -2.173 118.093 120.400 -0.223 0.000 2.622 130 D HA 0.538 5.147 4.640 -0.051 0.000 0.255 130 D C 0.497 176.276 176.300 -0.868 0.000 1.246 130 D CA -0.304 53.255 54.000 -0.735 0.000 0.795 130 D CB -0.049 40.551 40.800 -0.333 0.000 1.369 130 D HN 0.222 nan 8.370 nan 0.000 0.425 131 F N 0.981 120.185 119.950 -1.244 0.000 2.126 131 F HA 0.074 4.572 4.527 -0.048 0.000 0.299 131 F C 2.132 177.714 175.800 -0.363 0.000 1.096 131 F CA 2.409 59.917 58.000 -0.820 0.000 1.255 131 F CB -0.218 38.367 39.000 -0.692 0.000 0.997 131 F HN 0.530 nan 8.300 nan 0.000 0.479 132 G N -0.039 108.630 108.800 -0.220 0.000 2.484 132 G HA2 -0.168 3.762 3.960 -0.051 0.000 0.218 132 G HA3 -0.168 3.762 3.960 -0.051 0.000 0.218 132 G C 1.698 176.451 174.900 -0.244 0.000 1.130 132 G CA 0.356 45.337 45.100 -0.199 0.000 0.784 132 G HN 0.190 nan 8.290 nan 0.000 0.543 133 K N 0.694 120.957 120.400 -0.228 0.000 2.167 133 K HA 0.171 4.460 4.320 -0.051 0.000 0.203 133 K C 2.836 179.259 176.600 -0.295 0.000 1.052 133 K CA 0.885 57.051 56.287 -0.201 0.000 0.956 133 K CB -0.270 32.167 32.500 -0.104 0.000 0.735 133 K HN 0.243 nan 8.250 nan 0.000 0.451 134 A N 1.599 124.246 122.820 -0.289 0.000 1.933 134 A HA -0.118 4.171 4.320 -0.051 0.000 0.218 134 A C 2.232 179.599 177.584 -0.362 0.000 1.175 134 A CA 1.730 53.612 52.037 -0.258 0.000 0.628 134 A CB -0.738 18.270 19.000 0.013 0.000 0.814 134 A HN 0.157 nan 8.150 nan 0.000 0.444 135 V N -2.461 117.166 119.914 -0.478 0.000 3.241 135 V HA -0.159 3.930 4.120 -0.051 0.000 0.269 135 V C 1.469 177.406 176.094 -0.263 0.000 1.151 135 V CA 1.815 63.882 62.300 -0.389 0.000 1.158 135 V CB -1.126 30.416 31.823 -0.468 0.000 0.764 135 V HN 0.633 nan 8.190 nan 0.000 0.508 136 Q N 0.234 119.868 119.800 -0.276 0.000 2.320 136 Q HA 0.209 4.518 4.340 -0.051 0.000 0.201 136 Q C -0.092 175.762 176.000 -0.243 0.000 0.910 136 Q CA 0.059 55.733 55.803 -0.215 0.000 0.946 136 Q CB 0.269 28.893 28.738 -0.191 0.000 1.062 136 Q HN 0.666 nan 8.270 nan 0.000 0.503 137 Q N -0.376 119.236 119.800 -0.313 0.000 2.345 137 Q HA 0.242 4.551 4.340 -0.051 0.000 0.268 137 Q C -2.099 173.819 176.000 -0.138 0.000 1.054 137 Q CA -2.405 53.208 55.803 -0.316 0.000 0.835 137 Q CB 1.160 29.475 28.738 -0.706 0.000 1.339 137 Q HN -0.136 nan 8.270 nan 0.000 0.447 138 P HA -0.123 nan 4.420 nan 0.000 0.220 138 P C 0.044 177.372 177.300 0.048 0.000 1.148 138 P CA 1.293 64.395 63.100 0.005 0.000 0.803 138 P CB 0.301 32.017 31.700 0.026 0.000 0.782 139 D N -2.035 118.428 120.400 0.104 0.000 2.772 139 D HA 0.166 4.775 4.640 -0.051 0.000 0.272 139 D C 1.460 177.944 176.300 0.306 0.000 1.314 139 D CA -0.470 53.648 54.000 0.197 0.000 0.835 139 D CB -0.893 40.043 40.800 0.227 0.000 1.080 139 D HN 0.016 nan 8.370 nan 0.000 0.482 140 G N 0.060 108.961 108.800 0.168 0.000 2.430 140 G HA2 0.147 4.076 3.960 -0.051 0.000 0.216 140 G HA3 0.147 4.076 3.960 -0.051 0.000 0.216 140 G C 0.577 175.650 174.900 0.288 0.000 1.146 140 G CA 0.200 45.413 45.100 0.188 0.000 0.793 140 G HN 0.284 nan 8.290 nan 0.000 0.537 141 L N -0.138 121.229 121.223 0.241 0.000 2.354 141 L HA 0.744 5.053 4.340 -0.051 0.000 0.264 141 L C -0.715 176.212 176.870 0.095 0.000 1.008 141 L CA -1.123 53.865 54.840 0.247 0.000 0.819 141 L CB 2.429 44.527 42.059 0.065 0.000 1.339 141 L HN 0.038 nan 8.230 nan 0.000 0.420 142 A N 2.034 124.861 122.820 0.013 0.000 2.353 142 A HA 0.751 5.040 4.320 -0.051 0.000 0.299 142 A C -1.120 176.342 177.584 -0.204 0.000 1.089 142 A CA -0.441 51.388 52.037 -0.347 0.000 0.736 142 A CB 1.616 20.154 19.000 -0.770 0.000 1.195 142 A HN 0.338 nan 8.150 nan 0.000 0.447 143 V N 3.701 123.322 119.914 -0.488 0.000 2.448 143 V HA 0.371 4.460 4.120 -0.051 0.000 0.295 143 V C -0.140 175.784 176.094 -0.284 0.000 1.025 143 V CA -0.546 61.479 62.300 -0.459 0.000 0.859 143 V CB 1.650 32.824 31.823 -1.081 0.000 0.988 143 V HN 0.831 nan 8.190 nan 0.000 0.431 144 L N 4.498 125.707 121.223 -0.024 0.000 2.260 144 L HA 0.687 4.996 4.340 -0.051 0.000 0.289 144 L C 0.591 177.534 176.870 0.121 0.000 1.057 144 L CA 0.086 54.941 54.840 0.024 0.000 0.811 144 L CB 0.972 43.076 42.059 0.074 0.000 1.184 144 L HN 0.829 nan 8.230 nan 0.000 0.429 145 G N 5.677 114.569 108.800 0.154 0.000 2.416 145 G HA2 0.694 4.623 3.960 -0.051 0.000 0.329 145 G HA3 0.694 4.623 3.960 -0.051 0.000 0.329 145 G C -1.014 173.847 174.900 -0.064 0.000 1.173 145 G CA -0.447 44.784 45.100 0.217 0.000 0.929 145 G HN 0.552 nan 8.290 nan 0.000 0.475 146 I N 1.077 121.581 120.570 -0.110 0.000 2.534 146 I HA 0.299 4.438 4.170 -0.051 0.000 0.288 146 I C -0.899 175.106 176.117 -0.187 0.000 1.077 146 I CA -0.598 60.605 61.300 -0.163 0.000 1.051 146 I CB 2.135 40.110 38.000 -0.041 0.000 1.234 146 I HN 0.251 nan 8.210 nan 0.000 0.425 147 F N 5.802 125.706 119.950 -0.076 0.000 2.410 147 F HA 0.400 4.896 4.527 -0.052 0.000 0.334 147 F C -0.027 175.690 175.800 -0.137 0.000 1.134 147 F CA -0.359 57.502 58.000 -0.232 0.000 1.227 147 F CB 0.565 39.030 39.000 -0.891 0.000 1.194 147 F HN 0.147 nan 8.300 nan 0.000 0.571 148 L N 3.020 124.363 121.223 0.200 0.000 2.341 148 L HA 0.431 4.740 4.340 -0.051 0.000 0.278 148 L C -0.270 176.746 176.870 0.244 0.000 1.005 148 L CA -0.692 54.259 54.840 0.185 0.000 0.818 148 L CB 1.652 43.825 42.059 0.190 0.000 1.259 148 L HN 0.592 nan 8.230 nan 0.000 0.418 149 K N 2.040 122.564 120.400 0.207 0.000 2.281 149 K HA 0.796 5.085 4.320 -0.051 0.000 0.242 149 K C -1.175 175.480 176.600 0.093 0.000 0.971 149 K CA -0.886 55.528 56.287 0.212 0.000 0.834 149 K CB 2.019 34.667 32.500 0.247 0.000 1.181 149 K HN 0.184 nan 8.250 nan 0.000 0.435 150 V N 1.595 121.544 119.914 0.058 0.000 2.432 150 V HA 0.497 4.586 4.120 -0.051 0.000 0.275 150 V C 0.539 176.641 176.094 0.014 0.000 1.043 150 V CA 0.696 63.004 62.300 0.013 0.000 0.925 150 V CB 0.457 32.279 31.823 -0.002 0.000 0.985 150 V HN 1.119 nan 8.190 nan 0.000 0.466 151 G N 3.638 112.440 108.800 0.004 0.000 2.927 151 G HA2 0.232 4.161 3.960 -0.051 0.000 0.111 151 G HA3 0.232 4.161 3.960 -0.051 0.000 0.111 151 G C -0.116 174.784 174.900 0.001 0.000 1.198 151 G CA 0.256 45.360 45.100 0.007 0.000 1.382 151 G HN 0.811 nan 8.290 nan 0.000 0.663 152 S N 0.678 116.382 115.700 0.006 0.000 2.592 152 S HA 0.662 5.101 4.470 -0.051 0.000 0.271 152 S C 0.598 175.198 174.600 0.000 0.000 1.326 152 S CA 0.411 58.613 58.200 0.004 0.000 1.024 152 S CB 1.365 64.571 63.200 0.009 0.000 0.921 152 S HN 1.785 nan 8.310 nan 0.000 0.527 153 A N 1.280 124.098 122.820 -0.002 0.000 2.466 153 A HA 0.414 4.703 4.320 -0.051 0.000 0.238 153 A C 0.312 177.903 177.584 0.013 0.000 1.074 153 A CA -0.332 51.703 52.037 -0.004 0.000 0.774 153 A CB -0.101 18.898 19.000 -0.002 0.000 1.015 153 A HN 0.805 nan 8.150 nan 0.000 0.498 154 K N 2.420 122.832 120.400 0.020 0.000 2.292 154 K HA 0.445 4.734 4.320 -0.051 0.000 0.270 154 K C -2.286 174.354 176.600 0.067 0.000 1.062 154 K CA -1.995 54.321 56.287 0.048 0.000 0.916 154 K CB 1.115 33.655 32.500 0.066 0.000 1.166 154 K HN 0.291 nan 8.250 nan 0.000 0.458 155 P HA -0.094 nan 4.420 nan 0.000 0.215 155 P C 0.831 178.196 177.300 0.108 0.000 1.153 155 P CA 1.043 64.183 63.100 0.068 0.000 0.853 155 P CB 0.280 32.008 31.700 0.047 0.000 0.788 156 G N -0.812 108.058 108.800 0.117 0.000 2.679 156 G HA2 -0.156 3.773 3.960 -0.051 0.000 0.212 156 G HA3 -0.156 3.773 3.960 -0.051 0.000 0.212 156 G C 1.216 176.318 174.900 0.337 0.000 1.137 156 G CA 0.120 45.319 45.100 0.165 0.000 0.787 156 G HN 0.225 nan 8.290 nan 0.000 0.534 157 L N -0.370 121.020 121.223 0.278 0.000 2.554 157 L HA 0.325 4.634 4.340 -0.051 0.000 0.225 157 L C 2.386 179.416 176.870 0.267 0.000 1.104 157 L CA 0.880 55.915 54.840 0.325 0.000 0.866 157 L CB 0.203 42.390 42.059 0.214 0.000 1.047 157 L HN 0.183 nan 8.230 nan 0.000 0.468 158 Q N 0.011 119.937 119.800 0.209 0.000 2.167 158 Q HA -0.165 4.144 4.340 -0.051 0.000 0.202 158 Q C 2.037 178.143 176.000 0.177 0.000 0.970 158 Q CA 1.613 57.504 55.803 0.145 0.000 0.855 158 Q CB -0.057 28.741 28.738 0.101 0.000 0.911 158 Q HN 0.358 nan 8.270 nan 0.000 0.438 159 K N -0.701 119.865 120.400 0.277 0.000 2.147 159 K HA -0.078 4.211 4.320 -0.051 0.000 0.205 159 K C 1.883 178.681 176.600 0.331 0.000 1.049 159 K CA 1.233 57.702 56.287 0.304 0.000 0.936 159 K CB -0.019 32.712 32.500 0.385 0.000 0.722 159 K HN 0.142 nan 8.250 nan 0.000 0.446 160 V N 0.911 120.988 119.914 0.270 0.000 2.307 160 V HA -0.207 3.883 4.120 -0.051 0.000 0.245 160 V C 2.379 178.395 176.094 -0.131 0.000 1.045 160 V CA 1.340 63.640 62.300 -0.001 0.000 1.024 160 V CB -0.365 31.489 31.823 0.052 0.000 0.651 160 V HN 0.018 nan 8.190 nan 0.000 0.449 161 V N 0.296 120.210 119.914 -0.000 0.000 2.324 161 V HA -0.309 3.780 4.120 -0.051 0.000 0.250 161 V C 2.320 178.374 176.094 -0.066 0.000 1.060 161 V CA 2.294 64.577 62.300 -0.028 0.000 1.042 161 V CB -0.757 31.084 31.823 0.030 0.000 0.650 161 V HN 0.551 nan 8.190 nan 0.000 0.450 162 D N -0.544 119.851 120.400 -0.007 0.000 2.149 162 D HA -0.133 4.476 4.640 -0.051 0.000 0.198 162 D C 1.920 178.197 176.300 -0.038 0.000 0.990 162 D CA 1.380 55.381 54.000 0.000 0.000 0.839 162 D CB -0.127 40.708 40.800 0.058 0.000 0.948 162 D HN 0.374 nan 8.370 nan 0.000 0.460 163 V N 0.435 120.301 119.914 -0.079 0.000 3.608 163 V HA 0.045 4.134 4.120 -0.051 0.000 0.269 163 V C 1.938 177.891 176.094 -0.235 0.000 1.245 163 V CA 0.251 62.476 62.300 -0.125 0.000 1.138 163 V CB -0.144 31.620 31.823 -0.099 0.000 0.841 163 V HN 0.142 nan 8.190 nan 0.000 0.451 164 L N 0.044 121.087 121.223 -0.300 0.000 2.191 164 L HA -0.103 4.206 4.340 -0.051 0.000 0.212 164 L C 2.089 178.828 176.870 -0.218 0.000 1.103 164 L CA 1.494 56.115 54.840 -0.364 0.000 0.769 164 L CB -0.623 41.189 42.059 -0.413 0.000 0.908 164 L HN 0.389 nan 8.230 nan 0.000 0.438 165 D N -0.653 119.658 120.400 -0.149 0.000 2.264 165 D HA -0.137 4.473 4.640 -0.051 0.000 0.208 165 D C 2.186 178.433 176.300 -0.088 0.000 0.966 165 D CA 1.442 55.383 54.000 -0.098 0.000 0.864 165 D CB -0.071 40.688 40.800 -0.068 0.000 0.933 165 D HN 0.367 nan 8.370 nan 0.000 0.499 166 S N 0.324 115.963 115.700 -0.102 0.000 2.593 166 S HA 0.028 4.467 4.470 -0.051 0.000 0.217 166 S C 1.251 175.793 174.600 -0.096 0.000 0.966 166 S CA -0.453 57.697 58.200 -0.083 0.000 0.914 166 S CB -0.622 62.536 63.200 -0.070 0.000 0.776 166 S HN 0.422 nan 8.310 nan 0.000 0.523 167 I N -2.196 118.296 120.570 -0.129 0.000 2.979 167 I HA 0.513 4.652 4.170 -0.051 0.000 0.337 167 I C 0.889 176.948 176.117 -0.096 0.000 1.453 167 I CA -0.777 60.452 61.300 -0.117 0.000 0.891 167 I CB 0.554 38.459 38.000 -0.158 0.000 1.887 167 I HN -0.061 nan 8.210 nan 0.000 0.546 168 K N 1.629 121.984 120.400 -0.075 0.000 2.057 168 K HA -0.046 4.243 4.320 -0.051 0.000 0.207 168 K C 0.711 177.293 176.600 -0.031 0.000 1.049 168 K CA 1.912 58.166 56.287 -0.055 0.000 0.931 168 K CB 0.113 32.587 32.500 -0.043 0.000 0.714 168 K HN 0.715 nan 8.250 nan 0.000 0.440 169 T N -1.472 113.066 114.554 -0.026 0.000 2.932 169 T HA 0.241 4.560 4.350 -0.051 0.000 0.289 169 T C -0.637 174.054 174.700 -0.015 0.000 1.039 169 T CA -1.074 61.018 62.100 -0.013 0.000 1.024 169 T CB 1.905 70.765 68.868 -0.012 0.000 1.090 169 T HN 0.074 nan 8.240 nan 0.000 0.496 170 K N 0.329 120.721 120.400 -0.012 0.000 2.504 170 K HA 0.245 4.534 4.320 -0.051 0.000 0.278 170 K C 1.426 178.004 176.600 -0.036 0.000 1.025 170 K CA 1.471 57.739 56.287 -0.031 0.000 1.093 170 K CB -0.774 31.695 32.500 -0.052 0.000 0.873 170 K HN 1.160 nan 8.250 nan 0.000 0.483 171 G N 2.941 111.718 108.800 -0.038 0.000 2.176 171 G HA2 -0.212 3.717 3.960 -0.051 0.000 0.253 171 G HA3 -0.212 3.717 3.960 -0.051 0.000 0.253 171 G C -0.234 174.646 174.900 -0.034 0.000 0.979 171 G CA -0.029 45.049 45.100 -0.037 0.000 0.641 171 G HN 0.539 nan 8.290 nan 0.000 0.530 172 K N 1.210 121.589 120.400 -0.035 0.000 2.185 172 K HA 0.617 4.906 4.320 -0.051 0.000 0.271 172 K C 0.551 177.120 176.600 -0.051 0.000 1.013 172 K CA 0.542 56.804 56.287 -0.042 0.000 0.943 172 K CB 1.508 33.980 32.500 -0.047 0.000 0.998 172 K HN 0.774 nan 8.250 nan 0.000 0.468 173 S N -0.352 115.316 115.700 -0.053 0.000 2.595 173 S HA 0.868 5.308 4.470 -0.051 0.000 0.281 173 S C -1.147 173.416 174.600 -0.063 0.000 1.117 173 S CA -0.937 57.225 58.200 -0.063 0.000 0.873 173 S CB 2.198 65.367 63.200 -0.051 0.000 1.108 173 S HN 0.605 nan 8.310 nan 0.000 0.477 174 A N 0.860 123.637 122.820 -0.071 0.000 2.539 174 A HA 0.679 4.969 4.320 -0.051 0.000 0.296 174 A C -1.079 176.504 177.584 -0.002 0.000 1.073 174 A CA -0.811 51.201 52.037 -0.042 0.000 0.700 174 A CB 0.994 19.960 19.000 -0.057 0.000 1.296 174 A HN 0.848 nan 8.150 nan 0.000 0.405 175 D N 0.274 120.689 120.400 0.026 0.000 2.455 175 D HA 0.243 4.852 4.640 -0.051 0.000 0.241 175 D C -1.294 175.103 176.300 0.161 0.000 1.138 175 D CA 1.391 55.423 54.000 0.054 0.000 0.877 175 D CB 0.596 41.412 40.800 0.026 0.000 1.187 175 D HN 0.336 nan 8.370 nan 0.000 0.451 176 F N 1.917 121.812 119.950 -0.092 0.000 2.664 176 F HA 0.050 4.554 4.527 -0.039 0.000 0.353 176 F C 0.087 175.841 175.800 -0.078 0.000 1.498 176 F CA -0.516 57.426 58.000 -0.096 0.000 1.109 176 F CB 0.372 39.273 39.000 -0.164 0.000 1.728 176 F HN 0.051 nan 8.300 nan 0.000 0.580 177 T N -1.991 112.483 114.554 -0.132 0.000 2.874 177 T HA 0.316 4.635 4.350 -0.051 0.000 0.281 177 T C 0.523 175.119 174.700 -0.174 0.000 0.994 177 T CA -0.174 61.849 62.100 -0.130 0.000 1.015 177 T CB 1.018 69.847 68.868 -0.065 0.000 1.028 177 T HN 0.441 nan 8.240 nan 0.000 0.523 178 N N -1.321 117.324 118.700 -0.092 0.000 2.747 178 N HA -0.182 4.527 4.740 -0.051 0.000 0.249 178 N C -0.993 174.480 175.510 -0.062 0.000 1.107 178 N CA 0.444 53.458 53.050 -0.060 0.000 0.707 178 N CB -1.764 36.686 38.487 -0.061 0.000 1.054 178 N HN 0.639 nan 8.380 nan 0.000 0.555 179 F N 1.538 121.364 119.950 -0.207 0.000 2.404 179 F HA 0.370 4.871 4.527 -0.043 0.000 0.345 179 F C 0.225 176.090 175.800 0.108 0.000 1.110 179 F CA -1.079 56.842 58.000 -0.132 0.000 1.130 179 F CB 0.852 39.729 39.000 -0.205 0.000 1.129 179 F HN -0.019 nan 8.300 nan 0.000 0.500 180 D N 8.345 128.243 120.400 -0.838 0.000 2.412 180 D HA 0.297 4.906 4.640 -0.051 0.000 0.224 180 D C -1.873 174.126 176.300 -0.500 0.000 1.093 180 D CA -2.621 51.121 54.000 -0.430 0.000 0.850 180 D CB 1.635 42.273 40.800 -0.269 0.000 1.046 180 D HN 0.283 nan 8.370 nan 0.000 0.507 181 P HA -0.055 nan 4.420 nan 0.000 0.230 181 P C 1.041 178.414 177.300 0.122 0.000 1.158 181 P CA 0.333 63.520 63.100 0.144 0.000 0.769 181 P CB 0.406 32.183 31.700 0.128 0.000 0.807 182 R N -0.087 120.481 120.500 0.113 0.000 2.200 182 R HA -0.036 4.273 4.340 -0.051 0.000 0.234 182 R C 2.443 178.758 176.300 0.025 0.000 1.127 182 R CA 1.331 57.487 56.100 0.094 0.000 0.989 182 R CB -1.035 29.297 30.300 0.054 0.000 0.869 182 R HN 0.241 nan 8.270 nan 0.000 0.459 183 G N 0.300 109.086 108.800 -0.024 0.000 2.679 183 G HA2 -0.111 3.818 3.960 -0.051 0.000 0.212 183 G HA3 -0.111 3.818 3.960 -0.051 0.000 0.212 183 G C 1.152 176.090 174.900 0.064 0.000 1.137 183 G CA 0.151 45.248 45.100 -0.004 0.000 0.787 183 G HN 0.185 nan 8.290 nan 0.000 0.534 184 L N -0.109 121.161 121.223 0.078 0.000 2.640 184 L HA 0.378 4.687 4.340 -0.051 0.000 0.230 184 L C 0.503 177.405 176.870 0.053 0.000 1.123 184 L CA -0.208 54.686 54.840 0.090 0.000 0.900 184 L CB 0.081 42.165 42.059 0.043 0.000 1.146 184 L HN 0.057 nan 8.230 nan 0.000 0.484 185 L N 1.469 122.713 121.223 0.034 0.000 2.375 185 L HA 0.373 4.682 4.340 -0.051 0.000 0.271 185 L C -1.878 174.994 176.870 0.003 0.000 1.107 185 L CA -1.796 53.049 54.840 0.008 0.000 0.806 185 L CB 0.524 42.571 42.059 -0.021 0.000 1.146 185 L HN -0.148 nan 8.230 nan 0.000 0.447 186 P HA 0.169 nan 4.420 nan 0.000 0.282 186 P C -0.018 177.268 177.300 -0.024 0.000 1.287 186 P CA -0.483 62.612 63.100 -0.008 0.000 0.792 186 P CB 1.020 32.714 31.700 -0.010 0.000 1.163 187 E N -0.638 119.546 120.200 -0.026 0.000 2.051 187 E HA -0.078 4.241 4.350 -0.051 0.000 0.192 187 E C 0.844 177.414 176.600 -0.050 0.000 0.991 187 E CA 1.099 57.478 56.400 -0.035 0.000 0.799 187 E CB -0.196 29.484 29.700 -0.033 0.000 0.748 187 E HN 0.316 nan 8.360 nan 0.000 0.449 188 S N -0.180 115.481 115.700 -0.064 0.000 2.554 188 S HA 0.229 4.668 4.470 -0.051 0.000 0.278 188 S C 0.477 175.029 174.600 -0.080 0.000 1.242 188 S CA -0.517 57.631 58.200 -0.087 0.000 1.051 188 S CB 0.680 63.800 63.200 -0.133 0.000 0.986 188 S HN 0.142 nan 8.310 nan 0.000 0.502 189 L N 2.724 123.909 121.223 -0.063 0.000 2.700 189 L HA 0.280 4.589 4.340 -0.051 0.000 0.234 189 L C -0.139 176.751 176.870 0.034 0.000 1.156 189 L CA -0.290 54.540 54.840 -0.018 0.000 0.946 189 L CB -0.078 41.976 42.059 -0.008 0.000 1.216 189 L HN 0.533 nan 8.230 nan 0.000 0.493 190 D N 1.427 121.763 120.400 -0.107 0.000 2.525 190 D HA 0.098 4.707 4.640 -0.051 0.000 0.235 190 D C -0.409 175.788 176.300 -0.171 0.000 1.137 190 D CA 0.922 54.787 54.000 -0.225 0.000 0.868 190 D CB 0.419 40.839 40.800 -0.633 0.000 1.180 190 D HN 0.145 nan 8.370 nan 0.000 0.465 191 Y N -1.080 119.164 120.300 -0.095 0.000 2.625 191 Y HA 0.637 5.157 4.550 -0.051 0.000 0.338 191 Y C -1.285 174.591 175.900 -0.040 0.000 1.123 191 Y CA -1.507 56.535 58.100 -0.097 0.000 1.046 191 Y CB 1.016 39.468 38.460 -0.013 0.000 1.299 191 Y HN 0.220 nan 8.280 nan 0.000 0.464 192 W N 0.899 122.457 121.300 0.430 0.000 2.570 192 W HA 0.631 5.259 4.660 -0.053 0.000 0.337 192 W C -0.660 176.105 176.519 0.410 0.000 1.067 192 W CA -0.707 56.835 57.345 0.328 0.000 1.229 192 W CB 2.268 31.890 29.460 0.269 0.000 1.355 192 W HN 0.707 nan 8.180 nan 0.000 0.555 193 T N 2.630 117.530 114.554 0.577 0.000 2.933 193 T HA 0.662 4.981 4.350 -0.051 0.000 0.305 193 T C -1.655 173.298 174.700 0.422 0.000 1.092 193 T CA -0.247 62.111 62.100 0.431 0.000 1.008 193 T CB 1.322 70.390 68.868 0.333 0.000 1.102 193 T HN 0.328 nan 8.240 nan 0.000 0.469 194 Y N 1.895 122.329 120.300 0.224 0.000 2.624 194 Y HA 0.777 5.295 4.550 -0.052 0.000 0.334 194 Y C -3.221 172.807 175.900 0.215 0.000 1.155 194 Y CA -2.485 55.726 58.100 0.186 0.000 1.046 194 Y CB 0.837 39.394 38.460 0.161 0.000 1.316 194 Y HN 0.389 nan 8.280 nan 0.000 0.457 195 P HA 0.499 nan 4.420 nan 0.000 0.286 195 P C -0.481 176.942 177.300 0.205 0.000 1.269 195 P CA 0.384 63.543 63.100 0.099 0.000 0.787 195 P CB 1.887 33.667 31.700 0.133 0.000 0.920 196 G N 1.712 110.619 108.800 0.179 0.000 2.933 196 G HA2 0.632 4.561 3.960 -0.051 0.000 0.203 196 G HA3 0.632 4.561 3.960 -0.051 0.000 0.203 196 G C -0.987 174.100 174.900 0.313 0.000 1.170 196 G CA -0.313 45.003 45.100 0.359 0.000 0.880 196 G HN 0.660 nan 8.290 nan 0.000 0.573 197 S N -1.316 114.643 115.700 0.430 0.000 2.697 197 S HA 0.715 5.154 4.470 -0.051 0.000 0.289 197 S C -0.470 174.357 174.600 0.378 0.000 1.149 197 S CA -0.760 57.612 58.200 0.286 0.000 0.850 197 S CB 1.054 64.365 63.200 0.187 0.000 1.151 197 S HN 0.674 nan 8.310 nan 0.000 0.491 198 L N 1.535 122.877 121.223 0.197 0.000 2.483 198 L HA 0.243 4.552 4.340 -0.051 0.000 0.276 198 L C 1.743 178.737 176.870 0.208 0.000 1.213 198 L CA 0.097 55.057 54.840 0.199 0.000 0.843 198 L CB 0.241 42.328 42.059 0.046 0.000 1.107 198 L HN 1.075 nan 8.230 nan 0.000 0.487 199 T N -3.539 111.182 114.554 0.278 0.000 3.086 199 T HA 0.091 4.410 4.350 -0.051 0.000 0.250 199 T C 0.527 175.323 174.700 0.161 0.000 1.074 199 T CA 0.101 62.344 62.100 0.238 0.000 0.988 199 T CB -0.276 68.747 68.868 0.259 0.000 0.988 199 T HN 0.742 nan 8.240 nan 0.000 0.530 200 T N -0.734 113.762 114.554 -0.096 0.000 2.924 200 T HA 0.640 4.959 4.350 -0.051 0.000 0.291 200 T C -3.356 170.734 174.700 -1.016 0.000 1.045 200 T CA -2.560 59.133 62.100 -0.678 0.000 1.015 200 T CB 1.600 70.136 68.868 -0.554 0.000 1.103 200 T HN -0.229 nan 8.240 nan 0.000 0.496 201 P HA 0.111 nan 4.420 nan 0.000 0.263 201 P C -1.750 174.870 177.300 -1.133 0.000 1.175 201 P CA -0.900 61.102 63.100 -1.829 0.000 0.761 201 P CB 0.021 30.122 31.700 -2.665 0.000 0.794 202 P HA 0.123 nan 4.420 nan 0.000 0.255 202 P C 0.190 177.191 177.300 -0.500 0.000 1.301 202 P CA 0.087 62.652 63.100 -0.892 0.000 0.817 202 P CB -0.014 31.505 31.700 -0.302 0.000 1.259 203 L N -2.524 118.452 121.223 -0.411 0.000 4.001 203 L HA -0.209 4.100 4.340 -0.051 0.000 0.413 203 L C 0.309 177.143 176.870 -0.059 0.000 1.185 203 L CA 0.082 54.812 54.840 -0.184 0.000 0.963 203 L CB -2.184 39.793 42.059 -0.137 0.000 1.976 203 L HN 0.096 nan 8.230 nan 0.000 0.939 204 L N 0.627 121.808 121.223 -0.071 0.000 2.485 204 L HA 0.021 4.330 4.340 -0.051 0.000 0.275 204 L C 1.273 178.147 176.870 0.006 0.000 1.207 204 L CA 0.406 55.227 54.840 -0.032 0.000 0.855 204 L CB 0.202 42.222 42.059 -0.065 0.000 1.114 204 L HN 0.147 nan 8.230 nan 0.000 0.485 205 E N 2.219 122.429 120.200 0.017 0.000 2.122 205 E HA 0.072 4.391 4.350 -0.051 0.000 0.288 205 E C 0.185 176.798 176.600 0.022 0.000 1.260 205 E CA -0.240 56.188 56.400 0.046 0.000 1.344 205 E CB 0.080 29.813 29.700 0.056 0.000 1.337 205 E HN 0.723 nan 8.360 nan 0.000 0.484 206 C N -1.340 117.962 119.300 0.003 0.000 3.386 206 C HA 0.416 4.845 4.460 -0.051 0.000 0.279 206 C C 0.419 175.391 174.990 -0.029 0.000 1.508 206 C CA -0.649 58.353 59.018 -0.027 0.000 1.801 206 C CB -0.932 26.759 27.740 -0.082 0.000 2.798 206 C HN 0.112 nan 8.230 nan 0.000 0.605 207 V N 1.980 121.868 119.914 -0.044 0.000 2.495 207 V HA 0.446 4.535 4.120 -0.051 0.000 0.298 207 V C 0.079 176.042 176.094 -0.218 0.000 1.031 207 V CA 0.289 62.469 62.300 -0.199 0.000 0.871 207 V CB 1.794 33.372 31.823 -0.408 0.000 0.988 207 V HN 0.420 nan 8.190 nan 0.000 0.432 208 T N 4.647 119.041 114.554 -0.267 0.000 2.723 208 T HA 0.272 4.591 4.350 -0.051 0.000 0.297 208 T C -0.492 173.963 174.700 -0.409 0.000 0.925 208 T CA 0.026 61.967 62.100 -0.264 0.000 1.030 208 T CB 0.012 68.738 68.868 -0.237 0.000 0.905 208 T HN 0.554 nan 8.240 nan 0.000 0.502 209 W N 3.678 124.747 121.300 -0.386 0.000 2.316 209 W HA 0.546 5.173 4.660 -0.056 0.000 0.311 209 W C 0.017 176.386 176.519 -0.250 0.000 1.217 209 W CA -0.763 56.357 57.345 -0.374 0.000 1.199 209 W CB 0.518 29.595 29.460 -0.638 0.000 1.202 209 W HN 0.456 nan 8.180 nan 0.000 0.528 210 I N 4.636 125.226 120.570 0.032 0.000 2.448 210 I HA 0.215 4.354 4.170 -0.051 0.000 0.281 210 I C -0.805 175.369 176.117 0.095 0.000 1.027 210 I CA -0.860 60.428 61.300 -0.020 0.000 1.111 210 I CB 0.908 38.716 38.000 -0.320 0.000 1.236 210 I HN -0.075 nan 8.210 nan 0.000 0.452 211 V N 7.006 127.056 119.914 0.227 0.000 2.347 211 V HA 0.367 4.457 4.120 -0.051 0.000 0.280 211 V C 0.363 176.610 176.094 0.254 0.000 1.021 211 V CA -0.609 61.794 62.300 0.172 0.000 0.847 211 V CB 1.661 33.561 31.823 0.129 0.000 0.990 211 V HN 0.502 nan 8.190 nan 0.000 0.444 212 L N 4.304 125.581 121.223 0.089 0.000 2.416 212 L HA 0.249 4.559 4.340 -0.051 0.000 0.272 212 L C 1.647 178.579 176.870 0.102 0.000 1.161 212 L CA 0.025 54.899 54.840 0.056 0.000 0.845 212 L CB 0.576 42.632 42.059 -0.005 0.000 1.119 212 L HN 0.711 nan 8.230 nan 0.000 0.464 213 K N 2.244 122.549 120.400 -0.159 0.000 2.103 213 K HA -0.075 4.214 4.320 -0.051 0.000 0.204 213 K C 0.694 177.303 176.600 0.015 0.000 1.052 213 K CA 0.827 56.972 56.287 -0.237 0.000 0.945 213 K CB 0.252 32.242 32.500 -0.849 0.000 0.722 213 K HN 0.595 nan 8.250 nan 0.000 0.443 214 E N 2.107 122.271 120.200 -0.060 0.000 2.152 214 E HA 0.141 4.460 4.350 -0.051 0.000 0.285 214 E C -2.401 174.223 176.600 0.041 0.000 1.043 214 E CA -2.703 53.688 56.400 -0.015 0.000 0.839 214 E CB 0.980 30.641 29.700 -0.064 0.000 1.069 214 E HN 0.099 nan 8.360 nan 0.000 0.399 215 P HA 0.165 nan 4.420 nan 0.000 0.276 215 P C -0.384 176.945 177.300 0.049 0.000 1.252 215 P CA -0.249 62.874 63.100 0.039 0.000 0.802 215 P CB 0.539 32.235 31.700 -0.006 0.000 1.035 216 I N -2.636 117.970 120.570 0.059 0.000 2.577 216 I HA 0.559 4.698 4.170 -0.051 0.000 0.305 216 I C -0.329 175.831 176.117 0.072 0.000 0.986 216 I CA -0.629 60.708 61.300 0.062 0.000 1.189 216 I CB 1.629 39.672 38.000 0.071 0.000 1.355 216 I HN 0.033 nan 8.210 nan 0.000 0.476 217 S N 3.606 119.340 115.700 0.057 0.000 2.541 217 S HA 0.666 5.105 4.470 -0.051 0.000 0.283 217 S C -0.184 174.432 174.600 0.027 0.000 1.196 217 S CA -0.666 57.563 58.200 0.048 0.000 1.062 217 S CB 1.677 64.899 63.200 0.038 0.000 1.009 217 S HN 0.655 nan 8.310 nan 0.000 0.502 218 V N 0.396 120.311 119.914 0.001 0.000 3.040 218 V HA 0.893 4.983 4.120 -0.051 0.000 0.312 218 V C 0.006 176.064 176.094 -0.059 0.000 1.115 218 V CA -1.110 61.163 62.300 -0.046 0.000 0.998 218 V CB 1.624 33.372 31.823 -0.126 0.000 1.042 218 V HN 0.856 nan 8.190 nan 0.000 0.433 219 S N 0.962 116.618 115.700 -0.074 0.000 2.652 219 S HA 0.343 4.782 4.470 -0.051 0.000 0.270 219 S C 1.268 175.814 174.600 -0.090 0.000 1.243 219 S CA 0.392 58.555 58.200 -0.062 0.000 0.999 219 S CB 1.262 64.434 63.200 -0.046 0.000 0.973 219 S HN 1.259 nan 8.310 nan 0.000 0.544 220 S N 0.723 116.386 115.700 -0.061 0.000 2.370 220 S HA -0.161 4.278 4.470 -0.051 0.000 0.226 220 S C 1.598 176.151 174.600 -0.079 0.000 1.033 220 S CA 1.906 60.069 58.200 -0.062 0.000 1.011 220 S CB -0.822 62.358 63.200 -0.033 0.000 0.852 220 S HN 0.820 nan 8.310 nan 0.000 0.457 221 E N 0.916 121.076 120.200 -0.066 0.000 2.150 221 E HA -0.110 4.209 4.350 -0.051 0.000 0.193 221 E C 2.313 178.855 176.600 -0.097 0.000 0.985 221 E CA 1.081 57.443 56.400 -0.062 0.000 0.814 221 E CB -0.181 29.494 29.700 -0.041 0.000 0.752 221 E HN 0.603 nan 8.360 nan 0.000 0.466 222 Q N 0.068 119.787 119.800 -0.135 0.000 2.046 222 Q HA -0.121 4.188 4.340 -0.051 0.000 0.200 222 Q C 2.451 178.224 176.000 -0.378 0.000 0.975 222 Q CA 1.826 57.505 55.803 -0.206 0.000 0.836 222 Q CB -0.163 28.449 28.738 -0.211 0.000 0.896 222 Q HN 0.410 nan 8.270 nan 0.000 0.428 223 V N -1.561 118.096 119.914 -0.429 0.000 2.515 223 V HA -0.181 3.908 4.120 -0.051 0.000 0.250 223 V C 2.032 177.965 176.094 -0.269 0.000 1.058 223 V CA 1.269 63.228 62.300 -0.567 0.000 1.064 223 V CB -0.782 30.817 31.823 -0.373 0.000 0.675 223 V HN 0.255 nan 8.190 nan 0.000 0.461 224 L N -0.231 120.906 121.223 -0.144 0.000 2.127 224 L HA -0.141 4.168 4.340 -0.051 0.000 0.211 224 L C 2.906 179.758 176.870 -0.029 0.000 1.089 224 L CA 1.905 56.713 54.840 -0.053 0.000 0.757 224 L CB -0.569 41.468 42.059 -0.036 0.000 0.899 224 L HN 0.321 nan 8.230 nan 0.000 0.434 225 K N -0.844 119.531 120.400 -0.042 0.000 2.155 225 K HA -0.106 4.183 4.320 -0.051 0.000 0.203 225 K C 2.090 178.701 176.600 0.019 0.000 1.052 225 K CA 0.958 57.238 56.287 -0.011 0.000 0.948 225 K CB -0.167 32.323 32.500 -0.018 0.000 0.728 225 K HN 0.091 nan 8.250 nan 0.000 0.448 226 F N 1.809 121.538 119.950 -0.368 0.000 2.120 226 F HA -0.171 4.334 4.527 -0.037 0.000 0.300 226 F C 2.089 177.719 175.800 -0.284 0.000 1.095 226 F CA 1.324 58.956 58.000 -0.613 0.000 1.249 226 F CB -0.521 37.720 39.000 -1.264 0.000 0.995 226 F HN -0.038 nan 8.300 nan 0.000 0.480 227 R N -0.048 120.506 120.500 0.090 0.000 2.323 227 R HA -0.035 4.274 4.340 -0.051 0.000 0.198 227 R C 1.617 177.999 176.300 0.136 0.000 0.988 227 R CA 0.354 56.599 56.100 0.243 0.000 1.041 227 R CB -0.150 30.273 30.300 0.204 0.000 0.926 227 R HN 0.282 nan 8.270 nan 0.000 0.476 228 K N -0.007 120.432 120.400 0.065 0.000 2.426 228 K HA 0.055 4.344 4.320 -0.051 0.000 0.193 228 K C 0.111 176.719 176.600 0.014 0.000 1.028 228 K CA 0.007 56.311 56.287 0.029 0.000 1.047 228 K CB 0.254 32.754 32.500 -0.000 0.000 0.821 228 K HN -0.068 nan 8.250 nan 0.000 0.513 229 L N 1.419 122.659 121.223 0.030 0.000 2.479 229 L HA 0.006 4.315 4.340 -0.051 0.000 0.270 229 L C 0.146 177.006 176.870 -0.017 0.000 1.236 229 L CA 0.718 55.569 54.840 0.018 0.000 0.823 229 L CB 0.075 42.192 42.059 0.098 0.000 1.098 229 L HN 0.083 nan 8.230 nan 0.000 0.500 230 N N 0.287 118.968 118.700 -0.031 0.000 2.284 230 N HA 0.284 4.993 4.740 -0.051 0.000 0.300 230 N C 0.272 175.774 175.510 -0.015 0.000 1.047 230 N CA -0.512 52.515 53.050 -0.039 0.000 0.821 230 N CB 1.352 39.841 38.487 0.004 0.000 1.337 230 N HN 0.408 nan 8.380 nan 0.000 0.482 231 F N 0.413 120.377 119.950 0.024 0.000 2.293 231 F HA -0.065 4.408 4.527 -0.090 0.000 0.297 231 F C 1.689 177.449 175.800 -0.066 0.000 1.089 231 F CA 0.120 58.102 58.000 -0.030 0.000 1.377 231 F CB 0.106 39.094 39.000 -0.020 0.000 1.051 231 F HN 0.501 nan 8.300 nan 0.000 0.511 232 N N 1.190 119.980 118.700 0.150 0.000 2.381 232 N HA 0.154 4.863 4.740 -0.051 0.000 0.254 232 N C 0.278 175.800 175.510 0.021 0.000 1.264 232 N CA 0.127 53.215 53.050 0.062 0.000 0.942 232 N CB 0.608 39.130 38.487 0.058 0.000 1.190 232 N HN 0.035 nan 8.380 nan 0.000 0.495 233 G N -0.860 107.939 108.800 -0.001 0.000 2.562 233 G HA2 0.107 4.036 3.960 -0.051 0.000 0.275 233 G HA3 0.107 4.036 3.960 -0.051 0.000 0.275 233 G C -0.334 174.563 174.900 -0.006 0.000 1.196 233 G CA -0.553 44.540 45.100 -0.011 0.000 0.908 233 G HN 0.751 nan 8.290 nan 0.000 0.524 234 E N -0.598 119.596 120.200 -0.011 0.000 2.413 234 E HA 0.308 4.627 4.350 -0.051 0.000 0.263 234 E C 1.347 177.943 176.600 -0.006 0.000 1.015 234 E CA 0.806 57.200 56.400 -0.009 0.000 0.916 234 E CB 0.105 29.797 29.700 -0.013 0.000 0.947 234 E HN 1.082 nan 8.360 nan 0.000 0.440 235 G N 3.255 112.053 108.800 -0.003 0.000 2.162 235 G HA2 -0.298 3.631 3.960 -0.051 0.000 0.260 235 G HA3 -0.298 3.631 3.960 -0.051 0.000 0.260 235 G C -0.122 174.778 174.900 0.001 0.000 0.976 235 G CA 0.677 45.775 45.100 -0.002 0.000 0.655 235 G HN 0.602 nan 8.290 nan 0.000 0.533 236 E N 0.344 120.547 120.200 0.004 0.000 2.232 236 E HA 0.523 4.842 4.350 -0.051 0.000 0.264 236 E C -2.509 174.100 176.600 0.015 0.000 0.973 236 E CA -2.226 54.178 56.400 0.008 0.000 0.849 236 E CB 0.990 30.694 29.700 0.007 0.000 1.198 236 E HN 0.107 nan 8.360 nan 0.000 0.407 237 P HA -0.018 nan 4.420 nan 0.000 0.268 237 P C -0.825 176.498 177.300 0.037 0.000 1.204 237 P CA 0.044 63.159 63.100 0.026 0.000 0.768 237 P CB 0.395 32.111 31.700 0.027 0.000 0.842 238 E N 2.422 122.644 120.200 0.037 0.000 2.415 238 E HA -0.038 4.281 4.350 -0.051 0.000 0.260 238 E C -0.589 176.052 176.600 0.069 0.000 1.016 238 E CA 0.245 56.673 56.400 0.046 0.000 0.924 238 E CB 0.151 29.872 29.700 0.035 0.000 0.961 238 E HN 0.348 nan 8.360 nan 0.000 0.459 239 E N 4.872 125.129 120.200 0.095 0.000 2.207 239 E HA 0.208 4.527 4.350 -0.051 0.000 0.250 239 E C -0.627 176.041 176.600 0.113 0.000 0.890 239 E CA -0.434 56.059 56.400 0.155 0.000 0.749 239 E CB 1.061 30.913 29.700 0.253 0.000 1.193 239 E HN 0.502 nan 8.360 nan 0.000 0.423 240 L N 2.935 124.195 121.223 0.061 0.000 2.490 240 L HA 0.098 4.407 4.340 -0.051 0.000 0.274 240 L C 0.683 177.380 176.870 -0.290 0.000 1.201 240 L CA 0.360 55.179 54.840 -0.035 0.000 0.869 240 L CB 0.234 42.310 42.059 0.029 0.000 1.123 240 L HN 0.527 nan 8.230 nan 0.000 0.484 241 M N 6.034 125.340 119.600 -0.490 0.000 2.557 241 M HA 0.344 4.793 4.480 -0.051 0.000 0.328 241 M C -0.793 175.259 176.300 -0.414 0.000 1.423 241 M CA -0.320 54.306 55.300 -1.124 0.000 1.418 241 M CB -0.090 32.099 32.600 -0.686 0.000 1.381 241 M HN 0.463 nan 8.290 nan 0.000 0.467 242 V N 1.140 120.833 119.914 -0.368 0.000 3.114 242 V HA 0.567 4.657 4.120 -0.051 0.000 0.308 242 V C -0.464 175.619 176.094 -0.017 0.000 1.168 242 V CA -0.915 61.339 62.300 -0.075 0.000 1.015 242 V CB 1.965 33.874 31.823 0.143 0.000 1.050 242 V HN 0.761 nan 8.190 nan 0.000 0.433 243 D N 2.206 122.623 120.400 0.027 0.000 2.699 243 D HA -0.150 4.460 4.640 -0.051 0.000 0.239 243 D C 0.169 176.301 176.300 -0.280 0.000 1.136 243 D CA 1.368 55.434 54.000 0.110 0.000 0.668 243 D CB -0.906 39.959 40.800 0.109 0.000 1.060 243 D HN 1.078 nan 8.370 nan 0.000 0.429 244 N N 0.412 118.874 118.700 -0.397 0.000 2.994 244 N HA 0.087 4.796 4.740 -0.051 0.000 0.306 244 N C -0.138 175.041 175.510 -0.551 0.000 1.348 244 N CA -0.591 51.821 53.050 -1.065 0.000 1.109 244 N CB -0.400 37.682 38.487 -0.675 0.000 1.415 244 N HN 0.414 nan 8.380 nan 0.000 0.529 245 W N -0.518 120.614 121.300 -0.280 0.000 2.736 245 W HA 0.538 5.167 4.660 -0.053 0.000 0.335 245 W C -0.470 176.179 176.519 0.217 0.000 1.059 245 W CA -1.072 56.315 57.345 0.070 0.000 1.226 245 W CB 0.752 30.247 29.460 0.058 0.000 1.416 245 W HN -0.119 nan 8.180 nan 0.000 0.505 246 R N 4.170 124.915 120.500 0.409 0.000 2.349 246 R HA 0.394 4.703 4.340 -0.051 0.000 0.299 246 R C -2.120 174.337 176.300 0.262 0.000 1.027 246 R CA -1.414 54.816 56.100 0.217 0.000 0.958 246 R CB 1.368 31.814 30.300 0.244 0.000 1.047 246 R HN 0.193 nan 8.270 nan 0.000 0.468 247 P HA 0.104 nan 4.420 nan 0.000 0.276 247 P C -1.023 176.328 177.300 0.085 0.000 1.261 247 P CA -0.401 62.849 63.100 0.249 0.000 0.800 247 P CB 0.638 32.421 31.700 0.139 0.000 1.066 248 A N 1.864 124.720 122.820 0.061 0.000 2.565 248 A HA 0.093 4.383 4.320 -0.051 0.000 0.237 248 A C 0.471 178.033 177.584 -0.036 0.000 1.053 248 A CA 0.333 52.353 52.037 -0.027 0.000 0.755 248 A CB -0.525 18.456 19.000 -0.032 0.000 0.980 248 A HN 0.432 nan 8.150 nan 0.000 0.506 249 Q N 0.970 120.736 119.800 -0.056 0.000 2.241 249 Q HA 0.497 4.806 4.340 -0.051 0.000 0.262 249 Q C -2.523 173.448 176.000 -0.048 0.000 1.014 249 Q CA -2.087 53.692 55.803 -0.040 0.000 0.885 249 Q CB 0.351 29.079 28.738 -0.017 0.000 1.311 249 Q HN 0.490 nan 8.270 nan 0.000 0.461 250 P HA 0.008 nan 4.420 nan 0.000 0.268 250 P C 0.488 177.767 177.300 -0.036 0.000 1.204 250 P CA -0.180 62.899 63.100 -0.036 0.000 0.768 250 P CB 0.516 32.201 31.700 -0.025 0.000 0.842 251 L N 3.621 124.813 121.223 -0.052 0.000 2.156 251 L HA -0.030 4.279 4.340 -0.051 0.000 0.208 251 L C 0.614 177.475 176.870 -0.015 0.000 1.095 251 L CA 1.325 56.130 54.840 -0.058 0.000 0.770 251 L CB -1.073 40.939 42.059 -0.079 0.000 0.914 251 L HN 0.385 nan 8.230 nan 0.000 0.439 252 K N 1.500 121.894 120.400 -0.009 0.000 3.257 252 K HA -0.276 4.013 4.320 -0.051 0.000 0.270 252 K C 0.222 176.830 176.600 0.014 0.000 0.984 252 K CA 0.771 57.062 56.287 0.005 0.000 0.739 252 K CB -2.098 30.413 32.500 0.018 0.000 1.351 252 K HN 0.819 nan 8.250 nan 0.000 0.463 253 N N -0.430 118.274 118.700 0.006 0.000 2.707 253 N HA -0.296 4.413 4.740 -0.051 0.000 0.253 253 N C -0.806 174.722 175.510 0.030 0.000 0.998 253 N CA 1.048 54.106 53.050 0.014 0.000 0.751 253 N CB -0.448 38.047 38.487 0.013 0.000 0.920 253 N HN 0.436 nan 8.380 nan 0.000 0.539 254 R N 0.311 120.835 120.500 0.039 0.000 2.582 254 R HA 0.229 4.538 4.340 -0.051 0.000 0.271 254 R C 0.101 176.429 176.300 0.047 0.000 1.078 254 R CA -0.055 56.085 56.100 0.066 0.000 1.127 254 R CB 0.696 31.060 30.300 0.107 0.000 1.038 254 R HN 0.394 nan 8.270 nan 0.000 0.500 255 Q N 1.717 121.558 119.800 0.069 0.000 2.316 255 Q HA 0.360 4.669 4.340 -0.051 0.000 0.264 255 Q C -0.876 175.182 176.000 0.096 0.000 0.987 255 Q CA -0.569 55.269 55.803 0.057 0.000 0.852 255 Q CB 1.581 30.349 28.738 0.050 0.000 1.287 255 Q HN 0.481 nan 8.270 nan 0.000 0.448 256 I N 3.939 124.551 120.570 0.070 0.000 2.371 256 I HA 0.232 4.371 4.170 -0.051 0.000 0.290 256 I C -0.007 176.198 176.117 0.147 0.000 1.028 256 I CA -0.407 60.970 61.300 0.129 0.000 1.345 256 I CB 0.586 38.600 38.000 0.024 0.000 1.407 256 I HN 0.275 nan 8.210 nan 0.000 0.501 257 K N 5.240 125.757 120.400 0.196 0.000 2.164 257 K HA 0.745 5.034 4.320 -0.051 0.000 0.258 257 K C -0.618 176.066 176.600 0.141 0.000 0.951 257 K CA -0.596 55.762 56.287 0.119 0.000 0.844 257 K CB 2.317 34.860 32.500 0.072 0.000 1.099 257 K HN 0.664 nan 8.250 nan 0.000 0.435 258 A N 0.731 123.537 122.820 -0.024 0.000 2.340 258 A HA 0.347 4.636 4.320 -0.051 0.000 0.331 258 A C 0.810 178.166 177.584 -0.380 0.000 1.140 258 A CA -0.469 51.418 52.037 -0.250 0.000 0.801 258 A CB 0.852 19.517 19.000 -0.557 0.000 1.234 258 A HN 0.724 nan 8.150 nan 0.000 0.469 259 S N 0.482 115.877 115.700 -0.508 0.000 2.593 259 S HA 0.292 4.732 4.470 -0.051 0.000 0.217 259 S C 0.245 174.875 174.600 0.050 0.000 0.966 259 S CA 0.404 58.337 58.200 -0.444 0.000 0.914 259 S CB -0.780 61.763 63.200 -1.095 0.000 0.776 259 S HN 1.044 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.962 119.950 0.019 0.000 2.286 260 F HA 0.000 4.496 4.527 -0.052 0.000 0.279 260 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 260 F CB 0.000 38.900 39.000 -0.167 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574