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 3hnn_1_B DATA FIRST_RESID 4 DATA SEQUENCE SKPRDVQVLP IATNTKVLRA RSWSRLRFEI EYALERGTTS NSYVIEGDKT DATA SEQUENCE AIIDPPVESF XKIYLEALQQ TVNLKKLDYV ILGHFSPNRI PTFKALLELA DATA SEQUENCE PQITFVCSLP AAGDLRAAFP DDNLNILPXR GKETLDLGKG HVLKFLPIPS DATA SEQUENCE PRWPAGLCTY DVQTQILYTD KIFGAHICGD DVFDDNWESF KEDQRYYFNC DATA SEQUENCE LXAPHAIHVE AALEKISDLQ VRLYAVGHGP LVRTSLIALT QAYADWSKAQ DATA SEQUENCE KLEHHHH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.152 174.600 -0.746 0.000 1.055 4 S CA 0.000 57.855 58.200 -0.576 0.000 1.107 4 S CB 0.000 62.784 63.200 -0.693 0.000 0.593 5 K N 1.472 121.694 120.400 -0.296 0.000 2.240 5 K HA 0.296 4.617 4.320 0.001 0.000 0.202 5 K C -1.755 174.903 176.600 0.097 0.000 1.053 5 K CA 0.043 56.251 56.287 -0.131 0.000 0.973 5 K CB -0.280 32.182 32.500 -0.063 0.000 0.924 5 K HN 0.421 nan 8.250 nan 0.000 0.477 6 P HA 0.137 nan 4.420 nan 0.000 0.276 6 P C -0.963 176.514 177.300 0.294 0.000 1.244 6 P CA -0.100 63.105 63.100 0.174 0.000 0.801 6 P CB 0.754 32.523 31.700 0.115 0.000 1.006 7 R N 1.311 121.960 120.500 0.249 0.000 2.643 7 R HA 0.268 4.609 4.340 0.001 0.000 0.270 7 R C 0.395 176.827 176.300 0.221 0.000 1.061 7 R CA 0.445 56.704 56.100 0.266 0.000 1.107 7 R CB 0.090 30.550 30.300 0.267 0.000 0.999 7 R HN 0.661 nan 8.270 nan 0.000 0.460 8 D N -0.464 120.048 120.400 0.187 0.000 2.677 8 D HA 0.323 4.964 4.640 0.001 0.000 0.298 8 D C -1.371 174.955 176.300 0.044 0.000 1.250 8 D CA -0.711 53.364 54.000 0.125 0.000 0.888 8 D CB 1.048 41.933 40.800 0.141 0.000 1.397 8 D HN 0.157 nan 8.370 nan 0.000 0.461 9 V N 0.225 120.152 119.914 0.021 0.000 2.531 9 V HA 0.443 4.564 4.120 0.001 0.000 0.301 9 V C -0.636 175.443 176.094 -0.025 0.000 1.034 9 V CA -0.762 61.518 62.300 -0.033 0.000 0.865 9 V CB 1.331 33.144 31.823 -0.018 0.000 0.995 9 V HN 0.614 nan 8.190 nan 0.000 0.424 10 Q N 3.480 123.248 119.800 -0.054 0.000 2.314 10 Q HA 0.638 4.979 4.340 0.001 0.000 0.259 10 Q C -1.501 174.463 176.000 -0.061 0.000 0.951 10 Q CA -0.390 55.389 55.803 -0.041 0.000 0.909 10 Q CB 1.835 30.545 28.738 -0.047 0.000 1.236 10 Q HN 0.630 nan 8.270 nan 0.000 0.444 11 V N 5.569 125.460 119.914 -0.038 0.000 2.417 11 V HA 0.560 4.681 4.120 0.001 0.000 0.291 11 V C -0.685 175.397 176.094 -0.019 0.000 1.024 11 V CA -0.741 61.536 62.300 -0.039 0.000 0.861 11 V CB 1.420 33.223 31.823 -0.032 0.000 0.985 11 V HN 0.711 nan 8.190 nan 0.000 0.436 12 L N 7.555 128.768 121.223 -0.017 0.000 2.482 12 L HA 0.692 5.033 4.340 0.001 0.000 0.263 12 L C -2.754 174.147 176.870 0.053 0.000 0.957 12 L CA -1.432 53.419 54.840 0.019 0.000 0.836 12 L CB 3.141 45.208 42.059 0.013 0.000 1.324 12 L HN 0.392 nan 8.230 nan 0.000 0.406 13 P HA 0.293 nan 4.420 nan 0.000 0.271 13 P C 0.208 177.606 177.300 0.163 0.000 1.216 13 P CA 0.044 63.203 63.100 0.098 0.000 0.776 13 P CB 0.529 32.274 31.700 0.075 0.000 0.881 14 I N -0.627 120.053 120.570 0.184 0.000 4.730 14 I HA 0.683 4.854 4.170 0.001 0.000 0.332 14 I C 0.259 176.476 176.117 0.167 0.000 1.299 14 I CA -0.208 61.258 61.300 0.277 0.000 1.294 14 I CB 0.654 38.859 38.000 0.343 0.000 1.317 14 I HN 0.252 nan 8.210 nan 0.000 0.457 15 A N 0.660 123.551 122.820 0.118 0.000 2.511 15 A HA 0.585 4.906 4.320 0.001 0.000 0.293 15 A C -0.448 177.186 177.584 0.084 0.000 1.098 15 A CA -0.389 51.693 52.037 0.075 0.000 0.643 15 A CB 0.217 19.256 19.000 0.066 0.000 1.302 15 A HN 0.068 nan 8.150 nan 0.000 0.446 16 T N 2.044 116.646 114.554 0.080 0.000 2.822 16 T HA 0.231 4.582 4.350 0.001 0.000 0.288 16 T C 0.692 175.487 174.700 0.159 0.000 0.991 16 T CA 1.599 63.764 62.100 0.108 0.000 1.176 16 T CB -0.809 68.117 68.868 0.097 0.000 0.951 16 T HN 0.854 nan 8.240 nan 0.000 0.526 17 N N 0.311 119.060 118.700 0.081 0.000 2.708 17 N HA -0.162 4.579 4.740 0.001 0.000 0.251 17 N C -0.679 174.816 175.510 -0.025 0.000 1.123 17 N CA 0.881 53.925 53.050 -0.010 0.000 0.739 17 N CB -0.919 37.481 38.487 -0.146 0.000 1.113 17 N HN 0.584 nan 8.380 nan 0.000 0.561 18 T N 0.202 114.788 114.554 0.054 0.000 2.879 18 T HA 0.476 4.827 4.350 0.001 0.000 0.290 18 T C -0.381 174.393 174.700 0.123 0.000 0.993 18 T CA -0.679 61.479 62.100 0.098 0.000 0.975 18 T CB 2.322 71.285 68.868 0.159 0.000 0.981 18 T HN 0.004 nan 8.240 nan 0.000 0.439 19 K N 1.354 121.832 120.400 0.130 0.000 2.385 19 K HA 0.757 5.078 4.320 0.001 0.000 0.248 19 K C -1.184 175.508 176.600 0.152 0.000 0.955 19 K CA -0.966 55.389 56.287 0.113 0.000 0.816 19 K CB 3.027 35.555 32.500 0.047 0.000 1.250 19 K HN 0.346 nan 8.250 nan 0.000 0.434 20 V N 3.314 123.270 119.914 0.069 0.000 2.547 20 V HA 0.443 4.564 4.120 0.001 0.000 0.299 20 V C -1.503 174.491 176.094 -0.166 0.000 1.040 20 V CA -0.836 61.385 62.300 -0.132 0.000 0.913 20 V CB 1.192 32.917 31.823 -0.164 0.000 0.992 20 V HN 0.497 nan 8.190 nan 0.000 0.449 21 L N 7.663 128.744 121.223 -0.237 0.000 2.316 21 L HA 0.608 4.949 4.340 0.001 0.000 0.280 21 L C 0.200 176.935 176.870 -0.225 0.000 1.006 21 L CA -0.064 54.686 54.840 -0.151 0.000 0.836 21 L CB 1.559 43.602 42.059 -0.026 0.000 1.221 21 L HN 0.527 nan 8.230 nan 0.000 0.418 22 R N 2.954 123.325 120.500 -0.215 0.000 2.215 22 R HA 0.665 5.006 4.340 0.001 0.000 0.337 22 R C -0.291 175.842 176.300 -0.280 0.000 1.010 22 R CA -0.651 55.294 56.100 -0.258 0.000 0.871 22 R CB 1.361 31.527 30.300 -0.224 0.000 1.134 22 R HN 0.658 nan 8.270 nan 0.000 0.477 23 A N 4.689 127.245 122.820 -0.440 0.000 2.404 23 A HA 0.242 4.563 4.320 0.001 0.000 0.273 23 A C 0.078 177.224 177.584 -0.729 0.000 1.144 23 A CA -0.257 51.342 52.037 -0.729 0.000 0.806 23 A CB 0.307 18.482 19.000 -1.375 0.000 1.080 23 A HN 0.655 nan 8.150 nan 0.000 0.509 24 R N 1.534 121.829 120.500 -0.340 0.000 2.589 24 R HA 0.658 4.999 4.340 0.001 0.000 0.293 24 R C -0.705 175.620 176.300 0.041 0.000 0.963 24 R CA -0.399 55.587 56.100 -0.191 0.000 0.905 24 R CB 1.982 32.129 30.300 -0.255 0.000 1.144 24 R HN 0.637 nan 8.270 nan 0.000 0.459 25 S N 1.241 116.927 115.700 -0.022 0.000 2.619 25 S HA 0.246 4.716 4.470 0.001 0.000 0.280 25 S C -0.429 174.078 174.600 -0.155 0.000 1.150 25 S CA -0.750 57.472 58.200 0.036 0.000 0.978 25 S CB 0.565 63.858 63.200 0.155 0.000 1.041 25 S HN 0.696 nan 8.310 nan 0.000 0.485 26 W N 3.447 124.807 121.300 0.100 0.000 2.770 26 W HA 0.185 4.846 4.660 0.001 0.000 0.256 26 W C 1.315 177.867 176.519 0.055 0.000 1.291 26 W CA 0.175 57.570 57.345 0.083 0.000 1.396 26 W CB -0.036 29.465 29.460 0.068 0.000 1.114 26 W HN 0.706 nan 8.180 nan 0.000 0.637 27 S N 1.105 116.904 115.700 0.164 0.000 2.726 27 S HA 0.588 5.059 4.470 0.001 0.000 0.308 27 S C 0.251 174.789 174.600 -0.103 0.000 1.115 27 S CA -1.222 57.005 58.200 0.046 0.000 0.965 27 S CB 1.376 64.587 63.200 0.019 0.000 1.145 27 S HN 0.087 nan 8.310 nan 0.000 0.532 28 R N 0.134 120.503 120.500 -0.219 0.000 2.698 28 R HA 0.141 4.482 4.340 0.001 0.000 0.266 28 R C 0.007 175.859 176.300 -0.746 0.000 1.026 28 R CA -0.291 55.476 56.100 -0.555 0.000 1.102 28 R CB -0.469 29.513 30.300 -0.530 0.000 0.978 28 R HN 0.661 nan 8.270 nan 0.000 0.436 29 L N 1.037 121.566 121.223 -1.157 0.000 2.375 29 L HA 0.245 4.586 4.340 0.001 0.000 0.215 29 L C 0.532 176.964 176.870 -0.731 0.000 1.108 29 L CA 1.154 55.510 54.840 -0.806 0.000 0.830 29 L CB -0.102 41.598 42.059 -0.598 0.000 0.959 29 L HN 0.609 nan 8.230 nan 0.000 0.457 30 R N -2.039 117.908 120.500 -0.921 0.000 2.739 30 R HA 0.260 4.601 4.340 0.001 0.000 0.271 30 R C -1.318 174.709 176.300 -0.455 0.000 1.010 30 R CA -0.581 55.223 56.100 -0.493 0.000 0.897 30 R CB 1.058 31.282 30.300 -0.125 0.000 1.236 30 R HN -0.228 nan 8.270 nan 0.000 0.466 31 F N 1.951 121.871 119.950 -0.050 0.000 2.626 31 F HA 0.255 4.783 4.527 0.001 0.000 0.353 31 F C 0.580 176.412 175.800 0.053 0.000 1.230 31 F CA 0.150 58.151 58.000 0.002 0.000 1.298 31 F CB 0.304 39.297 39.000 -0.012 0.000 1.670 31 F HN -0.025 nan 8.300 nan 0.000 0.633 32 E N 0.618 120.951 120.200 0.221 0.000 2.416 32 E HA 0.286 4.637 4.350 0.001 0.000 0.273 32 E C 1.276 177.968 176.600 0.154 0.000 0.935 32 E CA -0.634 55.870 56.400 0.173 0.000 0.784 32 E CB 1.682 31.468 29.700 0.142 0.000 1.301 32 E HN 0.424 nan 8.360 nan 0.000 0.454 33 I N -1.684 118.931 120.570 0.075 0.000 2.315 33 I HA -0.280 3.891 4.170 0.001 0.000 0.251 33 I C 1.274 177.429 176.117 0.063 0.000 1.125 33 I CA 1.412 62.759 61.300 0.080 0.000 1.392 33 I CB -0.229 37.789 38.000 0.029 0.000 1.065 33 I HN 0.319 nan 8.210 nan 0.000 0.424 34 E N 0.863 120.972 120.200 -0.151 0.000 2.171 34 E HA -0.219 4.132 4.350 0.001 0.000 0.197 34 E C 1.390 177.805 176.600 -0.309 0.000 0.997 34 E CA 1.868 58.034 56.400 -0.390 0.000 0.810 34 E CB -0.408 28.715 29.700 -0.962 0.000 0.738 34 E HN 0.754 nan 8.360 nan 0.000 0.467 35 Y N -1.178 119.130 120.300 0.014 0.000 2.458 35 Y HA 0.411 4.962 4.550 0.002 0.000 0.256 35 Y C 1.724 177.663 175.900 0.066 0.000 1.159 35 Y CA 0.069 58.165 58.100 -0.006 0.000 1.261 35 Y CB 0.086 38.475 38.460 -0.118 0.000 1.119 35 Y HN 0.018 nan 8.280 nan 0.000 0.524 36 A N 0.138 123.090 122.820 0.221 0.000 2.125 36 A HA -0.079 4.242 4.320 0.001 0.000 0.219 36 A C 1.834 179.426 177.584 0.012 0.000 1.156 36 A CA 1.099 53.216 52.037 0.134 0.000 0.671 36 A CB -0.771 18.326 19.000 0.163 0.000 0.794 36 A HN 0.522 nan 8.150 nan 0.000 0.459 37 L N -0.677 120.514 121.223 -0.053 0.000 2.610 37 L HA -0.005 4.335 4.340 0.001 0.000 0.232 37 L C 0.063 176.950 176.870 0.029 0.000 1.149 37 L CA 0.059 54.844 54.840 -0.093 0.000 0.872 37 L CB -0.522 41.435 42.059 -0.169 0.000 0.992 37 L HN 0.328 nan 8.230 nan 0.000 0.447 38 E N 0.917 121.170 120.200 0.088 0.000 2.252 38 E HA -0.247 4.104 4.350 0.001 0.000 0.218 38 E C 0.473 177.153 176.600 0.133 0.000 1.253 38 E CA 0.554 57.020 56.400 0.111 0.000 0.705 38 E CB -1.322 28.429 29.700 0.085 0.000 1.172 38 E HN 0.574 nan 8.360 nan 0.000 0.369 39 R N -0.375 120.225 120.500 0.166 0.000 2.543 39 R HA 0.321 4.662 4.340 0.001 0.000 0.323 39 R C 1.096 177.518 176.300 0.203 0.000 1.002 39 R CA 0.315 56.529 56.100 0.190 0.000 1.106 39 R CB 1.130 31.540 30.300 0.184 0.000 1.280 39 R HN 0.415 nan 8.270 nan 0.000 0.549 40 G N 0.410 109.327 108.800 0.196 0.000 2.632 40 G HA2 -0.261 3.700 3.960 0.001 0.000 0.224 40 G HA3 -0.261 3.700 3.960 0.001 0.000 0.224 40 G C -0.400 174.624 174.900 0.207 0.000 1.341 40 G CA -0.128 45.060 45.100 0.147 0.000 0.880 40 G HN 0.205 nan 8.290 nan 0.000 0.566 41 T N -1.557 113.087 114.554 0.151 0.000 2.749 41 T HA 0.820 5.170 4.350 0.001 0.000 0.310 41 T C -0.249 174.534 174.700 0.139 0.000 1.496 41 T CA 1.215 63.477 62.100 0.270 0.000 1.006 41 T CB 1.403 70.591 68.868 0.533 0.000 1.457 41 T HN 2.349 nan 8.240 nan 0.000 0.497 42 T N -0.635 114.013 114.554 0.157 0.000 2.907 42 T HA 0.747 5.098 4.350 0.001 0.000 0.292 42 T C -0.740 174.068 174.700 0.180 0.000 1.043 42 T CA -0.718 61.405 62.100 0.038 0.000 1.003 42 T CB 1.730 70.537 68.868 -0.101 0.000 1.084 42 T HN 0.571 nan 8.240 nan 0.000 0.483 43 S N 1.989 117.658 115.700 -0.052 0.000 2.456 43 S HA 0.517 4.988 4.470 0.001 0.000 0.316 43 S C -0.984 173.465 174.600 -0.252 0.000 1.089 43 S CA -0.837 57.334 58.200 -0.049 0.000 1.101 43 S CB -0.177 63.021 63.200 -0.003 0.000 0.995 43 S HN 0.683 nan 8.310 nan 0.000 0.468 44 N N 2.704 121.263 118.700 -0.236 0.000 2.400 44 N HA 0.424 5.165 4.740 0.001 0.000 0.288 44 N C -0.949 174.326 175.510 -0.392 0.000 1.024 44 N CA -0.361 52.482 53.050 -0.345 0.000 0.894 44 N CB 1.847 40.150 38.487 -0.306 0.000 1.173 44 N HN 0.490 nan 8.380 nan 0.000 0.487 45 S N 1.270 116.664 115.700 -0.509 0.000 2.600 45 S HA 0.745 5.216 4.470 0.001 0.000 0.300 45 S C -1.592 172.688 174.600 -0.533 0.000 1.087 45 S CA -0.512 57.494 58.200 -0.325 0.000 0.965 45 S CB 0.609 63.748 63.200 -0.102 0.000 1.089 45 S HN 0.392 nan 8.310 nan 0.000 0.496 46 Y N 0.444 120.774 120.300 0.050 0.000 2.545 46 Y HA 0.666 5.217 4.550 0.001 0.000 0.348 46 Y C -0.530 175.367 175.900 -0.005 0.000 1.002 46 Y CA -0.927 57.199 58.100 0.043 0.000 1.039 46 Y CB 1.927 40.444 38.460 0.096 0.000 1.271 46 Y HN 0.377 nan 8.280 nan 0.000 0.467 47 V N 3.885 123.885 119.914 0.142 0.000 2.531 47 V HA 0.489 4.610 4.120 0.001 0.000 0.301 47 V C -0.628 175.479 176.094 0.022 0.000 1.034 47 V CA -0.828 61.501 62.300 0.048 0.000 0.865 47 V CB 1.701 33.535 31.823 0.018 0.000 0.995 47 V HN 0.558 nan 8.190 nan 0.000 0.424 48 I N 3.654 124.199 120.570 -0.042 0.000 2.406 48 I HA 0.480 4.650 4.170 0.001 0.000 0.290 48 I C -0.119 175.910 176.117 -0.147 0.000 0.999 48 I CA -0.366 60.867 61.300 -0.112 0.000 1.124 48 I CB 1.900 39.813 38.000 -0.144 0.000 1.289 48 I HN 0.608 nan 8.210 nan 0.000 0.441 49 E N 4.703 124.787 120.200 -0.193 0.000 2.121 49 E HA 0.397 4.748 4.350 0.001 0.000 0.255 49 E C 0.236 176.714 176.600 -0.204 0.000 0.906 49 E CA -0.316 55.995 56.400 -0.147 0.000 0.745 49 E CB 1.647 31.296 29.700 -0.086 0.000 1.155 49 E HN 0.818 nan 8.360 nan 0.000 0.424 50 G N 1.785 110.484 108.800 -0.168 0.000 3.022 50 G HA2 -0.024 3.937 3.960 0.001 0.000 0.157 50 G HA3 -0.024 3.937 3.960 0.001 0.000 0.157 50 G C 0.536 175.428 174.900 -0.013 0.000 1.468 50 G CA -0.152 44.899 45.100 -0.082 0.000 1.058 50 G HN 0.337 nan 8.290 nan 0.000 0.581 51 D N 0.241 120.655 120.400 0.024 0.000 2.219 51 D HA 0.042 4.682 4.640 0.001 0.000 0.205 51 D C 0.750 177.057 176.300 0.012 0.000 0.970 51 D CA 1.042 55.054 54.000 0.019 0.000 0.851 51 D CB 0.271 41.089 40.800 0.031 0.000 0.943 51 D HN 0.190 nan 8.370 nan 0.000 0.488 52 K N -0.175 120.242 120.400 0.029 0.000 2.281 52 K HA 0.459 4.780 4.320 0.001 0.000 0.242 52 K C -0.515 176.097 176.600 0.021 0.000 0.971 52 K CA -0.522 55.784 56.287 0.032 0.000 0.834 52 K CB 2.245 34.816 32.500 0.119 0.000 1.181 52 K HN -0.253 nan 8.250 nan 0.000 0.435 53 T N 1.007 115.559 114.554 -0.003 0.000 2.797 53 T HA 0.553 4.904 4.350 0.001 0.000 0.279 53 T C -0.994 173.726 174.700 0.034 0.000 0.991 53 T CA -0.657 61.435 62.100 -0.013 0.000 0.979 53 T CB 1.470 70.310 68.868 -0.046 0.000 0.943 53 T HN 0.643 nan 8.240 nan 0.000 0.444 54 A N 3.431 126.274 122.820 0.038 0.000 2.365 54 A HA 0.869 5.190 4.320 0.001 0.000 0.318 54 A C -0.292 177.295 177.584 0.005 0.000 1.091 54 A CA -0.971 51.105 52.037 0.064 0.000 0.763 54 A CB 0.703 19.746 19.000 0.072 0.000 1.248 54 A HN 0.963 nan 8.150 nan 0.000 0.442 55 I N -0.502 120.077 120.570 0.014 0.000 2.562 55 I HA 0.758 4.929 4.170 0.001 0.000 0.301 55 I C -1.050 175.085 176.117 0.030 0.000 1.003 55 I CA -0.857 60.464 61.300 0.034 0.000 1.127 55 I CB 1.632 39.677 38.000 0.075 0.000 1.304 55 I HN 0.459 nan 8.210 nan 0.000 0.446 56 I N 4.488 125.087 120.570 0.050 0.000 2.410 56 I HA 0.314 4.485 4.170 0.001 0.000 0.286 56 I C -1.048 175.139 176.117 0.118 0.000 1.009 56 I CA -0.411 60.916 61.300 0.044 0.000 1.111 56 I CB 1.327 39.267 38.000 -0.099 0.000 1.262 56 I HN 0.689 nan 8.210 nan 0.000 0.443 57 D N 5.028 125.490 120.400 0.103 0.000 3.187 57 D HA -0.092 4.549 4.640 0.001 0.000 0.244 57 D C -2.414 173.890 176.300 0.008 0.000 1.114 57 D CA 0.057 54.111 54.000 0.090 0.000 0.920 57 D CB -0.569 40.289 40.800 0.097 0.000 0.970 57 D HN 0.240 nan 8.370 nan 0.000 0.418 58 P HA 0.141 nan 4.420 nan 0.000 0.268 58 P C -2.077 175.089 177.300 -0.224 0.000 1.204 58 P CA -0.732 62.268 63.100 -0.166 0.000 0.768 58 P CB 0.370 32.203 31.700 0.221 0.000 0.842 59 P HA 0.012 nan 4.420 nan 0.000 0.275 59 P C -0.257 177.000 177.300 -0.072 0.000 1.266 59 P CA -0.234 62.760 63.100 -0.175 0.000 0.793 59 P CB 0.320 31.926 31.700 -0.157 0.000 1.074 60 V N -1.509 118.431 119.914 0.043 0.000 3.287 60 V HA -0.021 4.100 4.120 0.001 0.000 0.306 60 V C 1.963 178.048 176.094 -0.015 0.000 1.103 60 V CA 0.200 62.490 62.300 -0.017 0.000 1.159 60 V CB -0.846 30.988 31.823 0.019 0.000 1.036 60 V HN 0.773 nan 8.190 nan 0.000 0.487 61 E N 1.750 121.910 120.200 -0.067 0.000 2.147 61 E HA -0.290 4.060 4.350 0.001 0.000 0.199 61 E C 1.925 178.503 176.600 -0.037 0.000 1.005 61 E CA 1.898 58.271 56.400 -0.044 0.000 0.810 61 E CB -0.541 29.123 29.700 -0.060 0.000 0.736 61 E HN 1.002 nan 8.360 nan 0.000 0.460 62 S N -0.171 115.462 115.700 -0.111 0.000 2.442 62 S HA -0.084 4.387 4.470 0.001 0.000 0.236 62 S C 0.615 175.088 174.600 -0.211 0.000 1.007 62 S CA 0.362 58.434 58.200 -0.214 0.000 0.965 62 S CB -0.327 62.651 63.200 -0.370 0.000 0.773 62 S HN 0.168 nan 8.310 nan 0.000 0.504 66 I N 0.111 120.774 120.570 0.154 0.000 2.439 66 I HA -0.078 4.093 4.170 0.001 0.000 0.251 66 I C 2.195 178.385 176.117 0.122 0.000 1.139 66 I CA 1.021 62.398 61.300 0.130 0.000 1.438 66 I CB -0.478 37.614 38.000 0.153 0.000 1.085 66 I HN 0.229 nan 8.210 nan 0.000 0.427 67 Y N 2.403 122.733 120.300 0.051 0.000 2.114 67 Y HA -0.177 4.374 4.550 0.002 0.000 0.284 67 Y C 2.213 178.121 175.900 0.013 0.000 1.143 67 Y CA 1.833 59.940 58.100 0.011 0.000 1.135 67 Y CB -0.412 38.064 38.460 0.026 0.000 0.980 67 Y HN 0.088 nan 8.280 nan 0.000 0.499 68 L N 0.009 121.177 121.223 -0.091 0.000 2.056 68 L HA -0.192 4.149 4.340 0.001 0.000 0.207 68 L C 2.396 179.174 176.870 -0.154 0.000 1.078 68 L CA 1.688 56.420 54.840 -0.179 0.000 0.749 68 L CB -0.621 41.439 42.059 0.002 0.000 0.901 68 L HN 0.263 nan 8.230 nan 0.000 0.433 69 E N 0.368 120.525 120.200 -0.071 0.000 2.058 69 E HA -0.261 4.090 4.350 0.001 0.000 0.194 69 E C 2.315 178.863 176.600 -0.088 0.000 0.997 69 E CA 1.325 57.693 56.400 -0.054 0.000 0.801 69 E CB -0.233 29.461 29.700 -0.010 0.000 0.746 69 E HN 0.526 nan 8.360 nan 0.000 0.450 70 A N 1.221 123.973 122.820 -0.113 0.000 1.902 70 A HA -0.162 4.159 4.320 0.001 0.000 0.217 70 A C 2.189 179.662 177.584 -0.185 0.000 1.181 70 A CA 1.077 53.039 52.037 -0.125 0.000 0.623 70 A CB -0.536 18.401 19.000 -0.105 0.000 0.818 70 A HN 0.216 nan 8.150 nan 0.000 0.443 71 L N -0.312 120.715 121.223 -0.327 0.000 2.046 71 L HA -0.174 4.167 4.340 0.001 0.000 0.208 71 L C 2.435 179.192 176.870 -0.188 0.000 1.077 71 L CA 2.195 56.835 54.840 -0.332 0.000 0.747 71 L CB -0.606 41.116 42.059 -0.562 0.000 0.896 71 L HN 0.489 nan 8.230 nan 0.000 0.432 72 Q N -1.193 118.513 119.800 -0.156 0.000 2.170 72 Q HA -0.209 4.132 4.340 0.001 0.000 0.203 72 Q C 2.090 178.046 176.000 -0.074 0.000 0.976 72 Q CA 1.289 57.034 55.803 -0.097 0.000 0.858 72 Q CB -0.017 28.677 28.738 -0.074 0.000 0.907 72 Q HN 0.600 nan 8.270 nan 0.000 0.433 73 Q N -0.906 118.849 119.800 -0.075 0.000 2.230 73 Q HA -0.102 4.239 4.340 0.001 0.000 0.202 73 Q C 2.013 177.982 176.000 -0.051 0.000 0.963 73 Q CA 1.719 57.490 55.803 -0.054 0.000 0.866 73 Q CB 0.057 28.767 28.738 -0.045 0.000 0.931 73 Q HN 0.431 nan 8.270 nan 0.000 0.452 74 T N -2.785 111.730 114.554 -0.065 0.000 3.023 74 T HA 0.159 4.510 4.350 0.001 0.000 0.249 74 T C 0.680 175.349 174.700 -0.051 0.000 1.050 74 T CA 0.424 62.493 62.100 -0.053 0.000 1.088 74 T CB 0.264 69.100 68.868 -0.053 0.000 0.946 74 T HN 0.046 nan 8.240 nan 0.000 0.480 75 V N 0.339 120.215 119.914 -0.064 0.000 2.962 75 V HA 0.712 4.832 4.120 0.001 0.000 0.313 75 V C -1.119 174.940 176.094 -0.059 0.000 1.099 75 V CA -1.418 60.848 62.300 -0.058 0.000 0.971 75 V CB 1.682 33.468 31.823 -0.062 0.000 1.028 75 V HN 0.230 nan 8.190 nan 0.000 0.430 76 N N 2.815 121.484 118.700 -0.052 0.000 2.401 76 N HA 0.337 5.078 4.740 0.001 0.000 0.255 76 N C 0.717 176.193 175.510 -0.058 0.000 1.110 76 N CA -0.229 52.791 53.050 -0.050 0.000 0.949 76 N CB 0.730 39.192 38.487 -0.042 0.000 1.110 76 N HN 0.853 nan 8.380 nan 0.000 0.490 77 L N 2.363 123.550 121.223 -0.059 0.000 2.265 77 L HA -0.117 4.224 4.340 0.001 0.000 0.215 77 L C 1.651 178.481 176.870 -0.068 0.000 1.117 77 L CA 0.804 55.605 54.840 -0.065 0.000 0.782 77 L CB -0.191 41.833 42.059 -0.058 0.000 0.914 77 L HN 0.410 nan 8.230 nan 0.000 0.441 78 K N 0.994 121.358 120.400 -0.059 0.000 2.365 78 K HA -0.105 4.215 4.320 0.001 0.000 0.199 78 K C 1.456 178.014 176.600 -0.071 0.000 1.045 78 K CA 0.927 57.177 56.287 -0.060 0.000 0.962 78 K CB -0.189 32.283 32.500 -0.047 0.000 0.759 78 K HN 0.494 nan 8.250 nan 0.000 0.469 79 K N 0.160 120.517 120.400 -0.072 0.000 2.440 79 K HA 0.193 4.514 4.320 0.001 0.000 0.206 79 K C 0.233 176.775 176.600 -0.098 0.000 1.025 79 K CA -0.223 56.017 56.287 -0.078 0.000 1.135 79 K CB 0.151 32.614 32.500 -0.061 0.000 0.856 79 K HN -0.076 nan 8.250 nan 0.000 0.502 80 L N 2.184 123.341 121.223 -0.111 0.000 2.360 80 L HA 0.079 4.420 4.340 0.001 0.000 0.276 80 L C 0.090 176.837 176.870 -0.205 0.000 1.121 80 L CA 0.132 54.892 54.840 -0.133 0.000 0.845 80 L CB 0.902 42.887 42.059 -0.124 0.000 1.143 80 L HN 0.312 nan 8.230 nan 0.000 0.452 81 D N 3.347 123.590 120.400 -0.261 0.000 2.490 81 D HA 0.040 4.681 4.640 0.001 0.000 0.244 81 D C -0.693 175.179 176.300 -0.712 0.000 0.979 81 D CA 1.050 54.730 54.000 -0.534 0.000 0.924 81 D CB 0.545 40.952 40.800 -0.655 0.000 1.075 81 D HN 0.304 nan 8.370 nan 0.000 0.488 82 Y N -0.016 120.203 120.300 -0.135 0.000 2.477 82 Y HA 0.423 4.974 4.550 0.002 0.000 0.347 82 Y C -0.369 175.418 175.900 -0.189 0.000 0.981 82 Y CA -0.997 57.008 58.100 -0.160 0.000 1.033 82 Y CB 2.309 40.719 38.460 -0.083 0.000 1.245 82 Y HN -0.397 nan 8.280 nan 0.000 0.455 83 V N 4.910 124.757 119.914 -0.112 0.000 2.376 83 V HA 0.418 4.539 4.120 0.001 0.000 0.287 83 V C -0.322 175.750 176.094 -0.037 0.000 1.015 83 V CA -0.751 61.464 62.300 -0.143 0.000 0.834 83 V CB 1.064 32.657 31.823 -0.384 0.000 1.001 83 V HN 0.589 nan 8.190 nan 0.000 0.428 84 I N 5.818 126.404 120.570 0.025 0.000 2.331 84 I HA 0.387 4.558 4.170 0.001 0.000 0.292 84 I C -0.334 175.830 176.117 0.078 0.000 0.998 84 I CA -0.276 61.060 61.300 0.061 0.000 1.267 84 I CB 1.233 39.291 38.000 0.097 0.000 1.386 84 I HN 0.340 nan 8.210 nan 0.000 0.476 85 L N 5.678 126.954 121.223 0.089 0.000 2.282 85 L HA 0.393 4.734 4.340 0.001 0.000 0.288 85 L C 1.359 178.301 176.870 0.121 0.000 1.033 85 L CA -0.320 54.583 54.840 0.105 0.000 0.807 85 L CB 1.535 43.666 42.059 0.119 0.000 1.209 85 L HN 0.789 nan 8.230 nan 0.000 0.423 86 G N 1.800 110.675 108.800 0.126 0.000 2.511 86 G HA2 -0.019 3.942 3.960 0.001 0.000 0.217 86 G HA3 -0.019 3.942 3.960 0.001 0.000 0.217 86 G C 0.496 175.520 174.900 0.207 0.000 1.133 86 G CA 0.391 45.583 45.100 0.153 0.000 0.792 86 G HN 0.784 nan 8.290 nan 0.000 0.539 87 H N -2.884 116.245 119.070 0.098 0.000 2.887 87 H HA 0.430 4.986 4.556 0.002 0.000 0.290 87 H C -2.217 173.286 175.328 0.291 0.000 1.429 87 H CA -1.520 54.629 56.048 0.167 0.000 1.137 87 H CB 0.525 30.332 29.762 0.076 0.000 1.824 87 H HN -0.082 nan 8.280 nan 0.000 0.520 88 F N 1.370 121.408 119.950 0.147 0.000 2.482 88 F HA 0.616 5.144 4.527 0.001 0.000 0.331 88 F C -1.031 174.883 175.800 0.190 0.000 1.115 88 F CA -0.085 57.968 58.000 0.090 0.000 0.955 88 F CB 1.847 40.922 39.000 0.126 0.000 1.136 88 F HN 0.582 nan 8.300 nan 0.000 0.452 89 S N 7.100 122.483 115.700 -0.528 0.000 2.548 89 S HA 0.318 4.789 4.470 0.001 0.000 0.276 89 S C -2.096 172.141 174.600 -0.605 0.000 1.129 89 S CA -1.004 57.038 58.200 -0.265 0.000 0.931 89 S CB 2.285 65.510 63.200 0.042 0.000 1.068 89 S HN 0.519 nan 8.310 nan 0.000 0.480 90 P HA -0.149 nan 4.420 nan 0.000 0.219 90 P C 0.673 177.823 177.300 -0.251 0.000 1.146 90 P CA 1.100 64.063 63.100 -0.228 0.000 0.808 90 P CB -0.360 31.326 31.700 -0.023 0.000 0.779 91 N N -0.479 118.099 118.700 -0.203 0.000 2.521 91 N HA -0.022 4.719 4.740 0.001 0.000 0.188 91 N C 1.545 176.901 175.510 -0.257 0.000 1.146 91 N CA -0.166 52.780 53.050 -0.173 0.000 0.893 91 N CB -0.180 38.254 38.487 -0.089 0.000 0.975 91 N HN 0.110 nan 8.380 nan 0.000 0.451 92 R N 0.101 120.331 120.500 -0.450 0.000 2.308 92 R HA 0.236 4.577 4.340 0.001 0.000 0.202 92 R C 1.744 177.467 176.300 -0.962 0.000 0.898 92 R CA -0.113 55.560 56.100 -0.711 0.000 1.046 92 R CB 0.029 29.793 30.300 -0.894 0.000 1.026 92 R HN 0.299 nan 8.270 nan 0.000 0.512 93 I N 1.993 122.181 120.570 -0.638 0.000 2.151 93 I HA -0.231 3.939 4.170 0.001 0.000 0.243 93 I C -0.751 175.310 176.117 -0.094 0.000 1.080 93 I CA 1.685 62.790 61.300 -0.324 0.000 1.339 93 I CB -1.183 36.680 38.000 -0.228 0.000 1.039 93 I HN 0.009 nan 8.210 nan 0.000 0.409 94 P HA -0.157 nan 4.420 nan 0.000 0.216 94 P C 1.569 178.906 177.300 0.062 0.000 1.150 94 P CA 1.658 64.760 63.100 0.004 0.000 0.843 94 P CB -0.154 31.528 31.700 -0.030 0.000 0.787 95 T N -1.396 113.141 114.554 -0.029 0.000 2.821 95 T HA -0.085 4.266 4.350 0.001 0.000 0.267 95 T C 1.286 176.162 174.700 0.292 0.000 1.046 95 T CA 1.073 63.221 62.100 0.079 0.000 1.139 95 T CB -0.774 68.087 68.868 -0.012 0.000 0.871 95 T HN -0.040 nan 8.240 nan 0.000 0.454 96 F N 1.698 121.791 119.950 0.239 0.000 2.186 96 F HA 0.169 4.697 4.527 0.001 0.000 0.299 96 F C 2.269 178.250 175.800 0.300 0.000 1.090 96 F CA 0.020 58.219 58.000 0.332 0.000 1.307 96 F CB -0.758 38.490 39.000 0.413 0.000 1.019 96 F HN 0.093 nan 8.300 nan 0.000 0.489 97 K N 0.527 121.269 120.400 0.571 0.000 2.026 97 K HA -0.148 4.173 4.320 0.001 0.000 0.208 97 K C 2.290 179.041 176.600 0.251 0.000 1.048 97 K CA 1.272 57.829 56.287 0.450 0.000 0.929 97 K CB -0.284 32.482 32.500 0.443 0.000 0.713 97 K HN 0.168 nan 8.250 nan 0.000 0.439 98 A N 1.511 124.463 122.820 0.220 0.000 1.883 98 A HA -0.174 4.147 4.320 0.001 0.000 0.217 98 A C 2.186 179.853 177.584 0.139 0.000 1.186 98 A CA 1.436 53.567 52.037 0.157 0.000 0.624 98 A CB -0.727 18.361 19.000 0.147 0.000 0.822 98 A HN 0.323 nan 8.150 nan 0.000 0.444 99 L N -0.816 120.516 121.223 0.181 0.000 2.042 99 L HA -0.206 4.135 4.340 0.001 0.000 0.210 99 L C 2.604 179.508 176.870 0.057 0.000 1.076 99 L CA 1.166 56.081 54.840 0.125 0.000 0.749 99 L CB -0.455 41.706 42.059 0.171 0.000 0.893 99 L HN 0.394 nan 8.230 nan 0.000 0.432 100 L N -0.687 120.583 121.223 0.079 0.000 2.046 100 L HA -0.217 4.124 4.340 0.001 0.000 0.208 100 L C 2.624 179.501 176.870 0.010 0.000 1.077 100 L CA 1.319 56.166 54.840 0.013 0.000 0.747 100 L CB -0.475 41.564 42.059 -0.033 0.000 0.896 100 L HN 0.311 nan 8.230 nan 0.000 0.432 101 E N 0.043 120.268 120.200 0.043 0.000 2.072 101 E HA -0.208 4.143 4.350 0.001 0.000 0.191 101 E C 2.289 178.899 176.600 0.017 0.000 0.985 101 E CA 1.066 57.488 56.400 0.036 0.000 0.801 101 E CB -0.182 29.552 29.700 0.056 0.000 0.750 101 E HN 0.494 nan 8.360 nan 0.000 0.452 102 L N -0.013 121.220 121.223 0.018 0.000 2.217 102 L HA -0.003 4.338 4.340 0.001 0.000 0.211 102 L C 1.134 177.990 176.870 -0.023 0.000 1.107 102 L CA 0.512 55.352 54.840 -0.000 0.000 0.783 102 L CB 0.147 42.208 42.059 0.003 0.000 0.919 102 L HN 0.006 nan 8.230 nan 0.000 0.442 103 A N -1.223 121.576 122.820 -0.035 0.000 3.409 103 A HA 0.435 4.755 4.320 0.001 0.000 0.282 103 A C -2.090 175.445 177.584 -0.082 0.000 1.064 103 A CA -0.689 51.308 52.037 -0.067 0.000 0.889 103 A CB 0.061 19.008 19.000 -0.088 0.000 1.251 103 A HN -0.086 nan 8.150 nan 0.000 0.538 104 P HA -0.198 nan 4.420 nan 0.000 0.225 104 P C 1.515 178.767 177.300 -0.080 0.000 1.148 104 P CA 1.110 64.177 63.100 -0.057 0.000 0.779 104 P CB 0.251 31.930 31.700 -0.035 0.000 0.780 105 Q N 0.598 120.338 119.800 -0.099 0.000 2.482 105 Q HA -0.034 4.306 4.340 0.001 0.000 0.209 105 Q C 0.862 176.755 176.000 -0.178 0.000 0.961 105 Q CA 0.189 55.920 55.803 -0.120 0.000 0.945 105 Q CB -1.201 27.468 28.738 -0.116 0.000 1.012 105 Q HN 0.352 nan 8.270 nan 0.000 0.515 106 I N -0.226 120.213 120.570 -0.218 0.000 2.754 106 I HA 0.242 4.412 4.170 0.001 0.000 0.285 106 I C -0.640 175.278 176.117 -0.332 0.000 1.166 106 I CA -0.236 60.863 61.300 -0.335 0.000 1.417 106 I CB 0.766 38.492 38.000 -0.457 0.000 1.382 106 I HN -0.255 nan 8.210 nan 0.000 0.588 107 T N 5.928 120.283 114.554 -0.332 0.000 2.797 107 T HA 0.501 4.852 4.350 0.001 0.000 0.279 107 T C -0.469 174.113 174.700 -0.197 0.000 0.991 107 T CA -0.134 61.874 62.100 -0.155 0.000 0.979 107 T CB 0.689 69.558 68.868 0.002 0.000 0.943 107 T HN 0.302 nan 8.240 nan 0.000 0.444 108 F N 2.117 122.041 119.950 -0.043 0.000 2.396 108 F HA 0.477 5.005 4.527 0.001 0.000 0.343 108 F C 0.328 176.099 175.800 -0.049 0.000 1.104 108 F CA -0.640 57.312 58.000 -0.079 0.000 1.161 108 F CB 0.929 39.843 39.000 -0.143 0.000 1.146 108 F HN 0.150 nan 8.300 nan 0.000 0.522 109 V N 3.446 123.416 119.914 0.093 0.000 2.444 109 V HA 0.567 4.688 4.120 0.001 0.000 0.294 109 V C -0.363 175.699 176.094 -0.052 0.000 1.022 109 V CA -0.692 61.578 62.300 -0.050 0.000 0.850 109 V CB 1.198 32.935 31.823 -0.143 0.000 0.992 109 V HN 1.050 nan 8.190 nan 0.000 0.426 110 C N 1.812 121.059 119.300 -0.088 0.000 3.332 110 C HA 0.833 5.294 4.460 0.001 0.000 0.329 110 C C 0.138 175.087 174.990 -0.067 0.000 1.434 110 C CA -0.913 58.086 59.018 -0.031 0.000 1.314 110 C CB 1.379 29.142 27.740 0.039 0.000 1.664 110 C HN 0.711 nan 8.230 nan 0.000 0.457 111 S N -0.106 115.593 115.700 -0.001 0.000 2.576 111 S HA 0.317 4.787 4.470 0.001 0.000 0.276 111 S C 0.951 175.549 174.600 -0.002 0.000 1.339 111 S CA -0.289 57.914 58.200 0.004 0.000 1.039 111 S CB 0.524 63.759 63.200 0.059 0.000 0.902 111 S HN 1.112 nan 8.310 nan 0.000 0.516 112 L N 6.043 127.259 121.223 -0.012 0.000 2.021 112 L HA 0.003 4.344 4.340 0.001 0.000 0.215 112 L C -1.063 175.795 176.870 -0.020 0.000 1.074 112 L CA 2.241 57.070 54.840 -0.018 0.000 0.760 112 L CB -1.624 40.427 42.059 -0.013 0.000 0.889 112 L HN 0.584 nan 8.230 nan 0.000 0.433 113 P HA -0.084 nan 4.420 nan 0.000 0.225 113 P C 1.260 178.528 177.300 -0.053 0.000 1.148 113 P CA 1.472 64.562 63.100 -0.017 0.000 0.779 113 P CB -0.171 31.537 31.700 0.015 0.000 0.780 114 A N -0.168 122.629 122.820 -0.038 0.000 2.021 114 A HA 0.149 4.470 4.320 0.001 0.000 0.216 114 A C 2.235 179.705 177.584 -0.191 0.000 1.163 114 A CA 1.186 53.158 52.037 -0.108 0.000 0.676 114 A CB -1.235 17.802 19.000 0.061 0.000 0.818 114 A HN 0.171 nan 8.150 nan 0.000 0.453 115 A N 0.053 122.807 122.820 -0.109 0.000 1.892 115 A HA 0.025 4.345 4.320 0.001 0.000 0.218 115 A C 2.403 179.907 177.584 -0.132 0.000 1.188 115 A CA 2.074 54.052 52.037 -0.099 0.000 0.631 115 A CB -1.446 17.519 19.000 -0.058 0.000 0.822 115 A HN 0.721 nan 8.150 nan 0.000 0.447 116 G N -0.503 108.215 108.800 -0.137 0.000 2.440 116 G HA2 -0.259 3.702 3.960 0.001 0.000 0.218 116 G HA3 -0.259 3.702 3.960 0.001 0.000 0.218 116 G C 1.221 175.999 174.900 -0.203 0.000 1.154 116 G CA 1.211 46.231 45.100 -0.134 0.000 0.767 116 G HN 0.474 nan 8.290 nan 0.000 0.552 117 D N 0.381 120.563 120.400 -0.364 0.000 2.097 117 D HA -0.064 4.577 4.640 0.001 0.000 0.195 117 D C 2.638 178.630 176.300 -0.515 0.000 0.989 117 D CA 0.488 54.117 54.000 -0.618 0.000 0.827 117 D CB -0.205 39.792 40.800 -1.338 0.000 0.966 117 D HN 0.263 nan 8.370 nan 0.000 0.456 118 L N 0.608 121.586 121.223 -0.407 0.000 2.017 118 L HA -0.160 4.181 4.340 0.001 0.000 0.208 118 L C 2.720 179.629 176.870 0.065 0.000 1.073 118 L CA 1.164 55.976 54.840 -0.046 0.000 0.745 118 L CB -0.150 41.845 42.059 -0.106 0.000 0.894 118 L HN -0.025 nan 8.230 nan 0.000 0.432 119 R N -0.361 120.131 120.500 -0.015 0.000 2.081 119 R HA -0.149 4.192 4.340 0.001 0.000 0.235 119 R C 2.280 178.602 176.300 0.036 0.000 1.131 119 R CA 1.385 57.505 56.100 0.034 0.000 0.960 119 R CB -0.533 29.765 30.300 -0.003 0.000 0.856 119 R HN 0.356 nan 8.270 nan 0.000 0.436 120 A N 1.154 123.957 122.820 -0.027 0.000 2.015 120 A HA -0.036 4.285 4.320 0.001 0.000 0.219 120 A C 2.249 179.800 177.584 -0.055 0.000 1.163 120 A CA 1.535 53.549 52.037 -0.039 0.000 0.646 120 A CB -0.318 18.643 19.000 -0.065 0.000 0.806 120 A HN 0.387 nan 8.150 nan 0.000 0.448 121 A N -1.762 121.009 122.820 -0.082 0.000 2.123 121 A HA 0.353 4.674 4.320 0.001 0.000 0.214 121 A C 0.435 177.687 177.584 -0.553 0.000 1.152 121 A CA 0.378 52.251 52.037 -0.275 0.000 0.728 121 A CB -0.238 18.606 19.000 -0.260 0.000 0.814 121 A HN 0.393 nan 8.150 nan 0.000 0.464 122 F N -0.117 119.851 119.950 0.029 0.000 2.471 122 F HA 0.308 4.835 4.527 0.001 0.000 0.318 122 F C -1.666 174.143 175.800 0.015 0.000 1.308 122 F CA -2.072 55.945 58.000 0.028 0.000 1.162 122 F CB 1.263 40.279 39.000 0.027 0.000 1.383 122 F HN 0.072 nan 8.300 nan 0.000 0.552 123 P HA -0.123 nan 4.420 nan 0.000 0.219 123 P C 0.967 178.312 177.300 0.075 0.000 1.150 123 P CA 1.321 64.460 63.100 0.064 0.000 0.814 123 P CB 0.515 32.229 31.700 0.023 0.000 0.787 124 D N -0.194 120.261 120.400 0.091 0.000 2.269 124 D HA -0.030 4.611 4.640 0.001 0.000 0.208 124 D C 0.206 176.557 176.300 0.086 0.000 0.963 124 D CA 1.006 55.054 54.000 0.080 0.000 0.864 124 D CB 0.029 40.876 40.800 0.078 0.000 0.936 124 D HN 0.244 nan 8.370 nan 0.000 0.505 125 D N -0.007 120.464 120.400 0.118 0.000 2.272 125 D HA 0.127 4.767 4.640 0.001 0.000 0.247 125 D C 0.058 176.400 176.300 0.070 0.000 0.990 125 D CA -0.437 53.618 54.000 0.092 0.000 0.931 125 D CB 0.814 41.673 40.800 0.098 0.000 1.195 125 D HN -0.241 nan 8.370 nan 0.000 0.477 126 N N 1.472 120.199 118.700 0.044 0.000 2.801 126 N HA 0.195 4.936 4.740 0.001 0.000 0.235 126 N C -0.587 174.940 175.510 0.029 0.000 1.069 126 N CA -0.255 52.816 53.050 0.034 0.000 0.946 126 N CB 0.275 38.776 38.487 0.024 0.000 1.212 126 N HN 0.306 nan 8.380 nan 0.000 0.509 127 L N 1.840 123.083 121.223 0.034 0.000 2.461 127 L HA 0.154 4.495 4.340 0.001 0.000 0.272 127 L C 0.619 177.526 176.870 0.062 0.000 1.197 127 L CA -0.255 54.612 54.840 0.044 0.000 0.836 127 L CB 0.385 42.453 42.059 0.014 0.000 1.105 127 L HN 0.277 nan 8.230 nan 0.000 0.477 128 N N 4.124 122.878 118.700 0.090 0.000 2.420 128 N HA 0.430 5.171 4.740 0.001 0.000 0.249 128 N C -0.657 174.936 175.510 0.140 0.000 1.033 128 N CA -0.002 53.093 53.050 0.076 0.000 0.944 128 N CB 1.264 39.767 38.487 0.027 0.000 1.113 128 N HN 0.395 nan 8.380 nan 0.000 0.502 129 I N 1.744 122.372 120.570 0.097 0.000 2.465 129 I HA 0.277 4.448 4.170 0.001 0.000 0.291 129 I C -0.559 175.588 176.117 0.051 0.000 1.014 129 I CA -0.974 60.386 61.300 0.100 0.000 1.093 129 I CB 2.130 40.161 38.000 0.052 0.000 1.267 129 I HN 0.135 nan 8.210 nan 0.000 0.431 130 L N 9.306 130.552 121.223 0.038 0.000 2.356 130 L HA 0.592 4.933 4.340 0.001 0.000 0.264 130 L C -2.456 174.361 176.870 -0.088 0.000 1.029 130 L CA -1.704 53.124 54.840 -0.019 0.000 0.897 130 L CB 0.469 42.518 42.059 -0.015 0.000 1.256 130 L HN 0.262 nan 8.230 nan 0.000 0.444 134 G N 1.328 110.176 108.800 0.081 0.000 2.391 134 G HA2 -0.331 3.630 3.960 0.001 0.000 0.204 134 G HA3 -0.331 3.630 3.960 0.001 0.000 0.204 134 G C 0.782 175.742 174.900 0.099 0.000 1.012 134 G CA 0.409 45.576 45.100 0.111 0.000 0.651 134 G HN 0.117 nan 8.290 nan 0.000 0.494 135 K N 1.600 122.043 120.400 0.072 0.000 2.044 135 K HA 0.104 4.425 4.320 0.001 0.000 0.204 135 K C 1.351 177.995 176.600 0.074 0.000 1.049 135 K CA 1.376 57.699 56.287 0.060 0.000 0.945 135 K CB -0.174 32.349 32.500 0.040 0.000 0.724 135 K HN 0.575 nan 8.250 nan 0.000 0.440 136 E N 1.250 121.497 120.200 0.078 0.000 2.383 136 E HA 0.041 4.392 4.350 0.001 0.000 0.264 136 E C -0.424 176.273 176.600 0.162 0.000 1.050 136 E CA -0.119 56.332 56.400 0.085 0.000 0.896 136 E CB 0.893 30.620 29.700 0.045 0.000 0.982 136 E HN 0.298 nan 8.360 nan 0.000 0.424 137 T N -0.294 114.342 114.554 0.137 0.000 2.949 137 T HA 0.585 4.936 4.350 0.001 0.000 0.287 137 T C 0.008 174.801 174.700 0.155 0.000 1.034 137 T CA -1.083 61.120 62.100 0.171 0.000 1.018 137 T CB 1.287 70.203 68.868 0.081 0.000 1.135 137 T HN 0.473 nan 8.240 nan 0.000 0.532 138 L N 1.655 122.977 121.223 0.166 0.000 2.343 138 L HA 0.429 4.769 4.340 0.001 0.000 0.278 138 L C -1.145 175.732 176.870 0.011 0.000 0.996 138 L CA -0.697 54.181 54.840 0.063 0.000 0.831 138 L CB 1.502 43.602 42.059 0.069 0.000 1.232 138 L HN 0.802 nan 8.230 nan 0.000 0.413 139 D N 4.558 124.970 120.400 0.020 0.000 2.313 139 D HA 0.213 4.854 4.640 0.001 0.000 0.239 139 D C 0.755 177.092 176.300 0.061 0.000 1.142 139 D CA -0.115 53.907 54.000 0.037 0.000 0.847 139 D CB 1.464 42.289 40.800 0.041 0.000 1.082 139 D HN 0.501 nan 8.370 nan 0.000 0.480 140 L N 2.785 124.053 121.223 0.074 0.000 2.567 140 L HA 0.292 4.633 4.340 0.001 0.000 0.225 140 L C 1.334 178.261 176.870 0.094 0.000 1.119 140 L CA 0.252 55.149 54.840 0.096 0.000 0.871 140 L CB -0.494 41.605 42.059 0.067 0.000 1.036 140 L HN 0.650 nan 8.230 nan 0.000 0.459 141 G N 0.378 109.239 108.800 0.102 0.000 2.712 141 G HA2 -0.222 3.739 3.960 0.001 0.000 0.683 141 G HA3 -0.222 3.739 3.960 0.001 0.000 0.683 141 G C 0.140 175.131 174.900 0.153 0.000 1.320 141 G CA -0.335 44.822 45.100 0.094 0.000 0.847 141 G HN 0.220 nan 8.290 nan 0.000 0.553 142 K N -1.254 119.212 120.400 0.109 0.000 3.130 142 K HA -0.156 4.165 4.320 0.001 0.000 0.282 142 K C 1.614 178.233 176.600 0.033 0.000 1.145 142 K CA 2.173 58.529 56.287 0.114 0.000 0.831 142 K CB -1.519 31.090 32.500 0.180 0.000 1.226 142 K HN 2.690 nan 8.250 nan 0.000 0.478 143 G N -0.062 108.728 108.800 -0.016 0.000 2.194 143 G HA2 -0.273 3.688 3.960 0.001 0.000 0.236 143 G HA3 -0.273 3.688 3.960 0.001 0.000 0.236 143 G C -0.166 174.612 174.900 -0.204 0.000 0.987 143 G CA 0.202 45.224 45.100 -0.132 0.000 0.635 143 G HN 0.512 nan 8.290 nan 0.000 0.520 144 H N 1.016 120.066 119.070 -0.034 0.000 3.045 144 H HA 0.383 4.940 4.556 0.001 0.000 0.254 144 H C 0.174 175.469 175.328 -0.056 0.000 1.747 144 H CA 0.330 56.348 56.048 -0.051 0.000 1.444 144 H CB 0.117 29.858 29.762 -0.035 0.000 1.778 144 H HN 0.167 nan 8.280 nan 0.000 0.544 145 V N 4.374 124.277 119.914 -0.018 0.000 2.432 145 V HA 0.035 4.155 4.120 0.001 0.000 0.275 145 V C 0.271 176.319 176.094 -0.076 0.000 1.043 145 V CA -0.640 61.645 62.300 -0.025 0.000 0.925 145 V CB 1.407 33.217 31.823 -0.022 0.000 0.985 145 V HN 0.338 nan 8.190 nan 0.000 0.466 146 L N 6.172 127.326 121.223 -0.116 0.000 2.275 146 L HA 0.481 4.821 4.340 0.001 0.000 0.288 146 L C 0.258 176.896 176.870 -0.387 0.000 1.046 146 L CA -0.155 54.499 54.840 -0.309 0.000 0.805 146 L CB 1.120 42.915 42.059 -0.440 0.000 1.193 146 L HN 0.576 nan 8.230 nan 0.000 0.426 147 K N 3.345 123.548 120.400 -0.328 0.000 2.138 147 K HA 0.596 4.917 4.320 0.001 0.000 0.263 147 K C -1.210 175.130 176.600 -0.433 0.000 0.965 147 K CA -0.353 55.810 56.287 -0.207 0.000 0.868 147 K CB 1.313 33.838 32.500 0.040 0.000 1.083 147 K HN 0.170 nan 8.250 nan 0.000 0.443 148 F N 2.206 122.195 119.950 0.066 0.000 2.482 148 F HA 0.389 4.916 4.527 0.001 0.000 0.331 148 F C -0.561 175.267 175.800 0.048 0.000 1.115 148 F CA -0.943 57.090 58.000 0.055 0.000 0.955 148 F CB 1.093 40.110 39.000 0.029 0.000 1.136 148 F HN 0.118 nan 8.300 nan 0.000 0.452 149 L N 5.424 126.778 121.223 0.218 0.000 2.417 149 L HA 0.454 4.794 4.340 0.001 0.000 0.259 149 L C -2.577 174.375 176.870 0.136 0.000 1.023 149 L CA -1.635 53.286 54.840 0.135 0.000 0.901 149 L CB 1.101 43.206 42.059 0.077 0.000 1.227 149 L HN 0.293 nan 8.230 nan 0.000 0.454 150 P HA 0.181 nan 4.420 nan 0.000 0.268 150 P C -0.190 177.170 177.300 0.100 0.000 1.204 150 P CA 0.102 63.267 63.100 0.110 0.000 0.768 150 P CB 0.487 32.241 31.700 0.090 0.000 0.842 151 I N 0.838 121.470 120.570 0.104 0.000 2.905 151 I HA 0.395 4.566 4.170 0.001 0.000 0.297 151 I C -2.564 173.633 176.117 0.132 0.000 1.358 151 I CA -2.739 58.627 61.300 0.111 0.000 0.975 151 I CB 1.161 39.214 38.000 0.089 0.000 1.857 151 I HN 0.037 nan 8.210 nan 0.000 0.612 152 P HA 0.157 nan 4.420 nan 0.000 0.268 152 P C -0.195 177.173 177.300 0.113 0.000 1.204 152 P CA 0.511 63.683 63.100 0.120 0.000 0.768 152 P CB 1.392 33.153 31.700 0.102 0.000 0.842 153 S N 1.858 117.557 115.700 -0.001 0.000 2.588 153 S HA 0.541 5.012 4.470 0.001 0.000 0.275 153 S C -2.366 172.041 174.600 -0.321 0.000 1.130 153 S CA -1.607 56.398 58.200 -0.326 0.000 0.855 153 S CB 1.591 64.606 63.200 -0.309 0.000 1.116 153 S HN 0.036 nan 8.310 nan 0.000 0.472 154 P HA -0.128 nan 4.420 nan 0.000 0.216 154 P C 1.554 178.653 177.300 -0.334 0.000 1.154 154 P CA 1.231 64.160 63.100 -0.285 0.000 0.865 154 P CB 0.060 31.620 31.700 -0.234 0.000 0.789 155 R N -1.264 118.891 120.500 -0.575 0.000 2.090 155 R HA -0.056 4.285 4.340 0.001 0.000 0.228 155 R C 0.233 176.065 176.300 -0.780 0.000 1.110 155 R CA 1.172 56.760 56.100 -0.853 0.000 0.973 155 R CB -0.356 29.015 30.300 -1.549 0.000 0.869 155 R HN 0.206 nan 8.270 nan 0.000 0.440 156 W N 0.008 121.184 121.300 -0.208 0.000 2.423 156 W HA 0.324 4.985 4.660 0.001 0.000 0.286 156 W C -2.256 174.238 176.519 -0.041 0.000 1.001 156 W CA -2.271 55.028 57.345 -0.077 0.000 1.643 156 W CB 1.440 30.855 29.460 -0.076 0.000 1.593 156 W HN 0.045 nan 8.180 nan 0.000 0.403 157 P HA -0.154 nan 4.420 nan 0.000 0.219 157 P C 1.354 178.728 177.300 0.123 0.000 1.146 157 P CA 1.940 65.089 63.100 0.083 0.000 0.808 157 P CB 0.360 32.086 31.700 0.043 0.000 0.779 158 A N -0.671 122.260 122.820 0.185 0.000 2.415 158 A HA 0.416 4.737 4.320 0.001 0.000 0.248 158 A C 1.183 178.886 177.584 0.199 0.000 1.299 158 A CA -0.085 52.057 52.037 0.175 0.000 0.899 158 A CB -1.058 18.055 19.000 0.187 0.000 0.997 158 A HN 0.190 nan 8.150 nan 0.000 0.506 159 G N -0.041 108.887 108.800 0.213 0.000 2.265 159 G HA2 0.373 4.334 3.960 0.001 0.000 0.240 159 G HA3 0.373 4.334 3.960 0.001 0.000 0.240 159 G C -0.653 174.318 174.900 0.119 0.000 1.270 159 G CA 0.336 45.526 45.100 0.150 0.000 0.901 159 G HN 0.624 nan 8.290 nan 0.000 0.507 160 L N 2.987 124.275 121.223 0.108 0.000 2.464 160 L HA 0.568 4.909 4.340 0.001 0.000 0.266 160 L C -0.521 176.428 176.870 0.131 0.000 0.965 160 L CA -0.655 54.266 54.840 0.135 0.000 0.833 160 L CB 1.793 43.949 42.059 0.162 0.000 1.296 160 L HN 0.553 nan 8.230 nan 0.000 0.405 161 C N 1.895 121.276 119.300 0.135 0.000 2.366 161 C HA 0.888 5.349 4.460 0.001 0.000 0.345 161 C C 0.034 175.126 174.990 0.170 0.000 1.209 161 C CA -0.330 58.765 59.018 0.129 0.000 2.050 161 C CB 1.501 29.289 27.740 0.080 0.000 2.359 161 C HN 0.872 nan 8.230 nan 0.000 0.527 162 T N 1.763 116.413 114.554 0.160 0.000 2.861 162 T HA 0.468 4.819 4.350 0.001 0.000 0.287 162 T C -1.399 173.391 174.700 0.150 0.000 1.003 162 T CA -0.239 61.877 62.100 0.027 0.000 0.977 162 T CB 1.115 69.982 68.868 -0.002 0.000 0.996 162 T HN 0.582 nan 8.240 nan 0.000 0.448 163 Y N 2.373 122.595 120.300 -0.129 0.000 2.350 163 Y HA 0.456 5.007 4.550 0.002 0.000 0.338 163 Y C -0.897 174.960 175.900 -0.072 0.000 0.961 163 Y CA -1.225 56.837 58.100 -0.064 0.000 1.100 163 Y CB 1.268 39.679 38.460 -0.081 0.000 1.179 163 Y HN 0.522 nan 8.280 nan 0.000 0.454 164 D N 5.401 125.525 120.400 -0.460 0.000 2.347 164 D HA 0.149 4.790 4.640 0.001 0.000 0.235 164 D C 0.758 176.631 176.300 -0.712 0.000 1.149 164 D CA 0.148 53.923 54.000 -0.375 0.000 0.850 164 D CB 1.666 42.433 40.800 -0.055 0.000 1.061 164 D HN 0.555 nan 8.370 nan 0.000 0.487 165 V N 3.978 123.598 119.914 -0.491 0.000 2.392 165 V HA -0.280 3.841 4.120 0.001 0.000 0.249 165 V C 2.426 178.350 176.094 -0.283 0.000 1.059 165 V CA 1.810 63.909 62.300 -0.335 0.000 1.051 165 V CB -0.550 31.223 31.823 -0.083 0.000 0.658 165 V HN 0.557 nan 8.190 nan 0.000 0.455 166 Q N 1.298 120.920 119.800 -0.297 0.000 2.061 166 Q HA -0.201 4.140 4.340 0.001 0.000 0.204 166 Q C 2.200 178.052 176.000 -0.247 0.000 0.984 166 Q CA 2.875 58.485 55.803 -0.323 0.000 0.846 166 Q CB -0.584 27.767 28.738 -0.644 0.000 0.902 166 Q HN 0.754 nan 8.270 nan 0.000 0.421 167 T N -3.619 110.797 114.554 -0.230 0.000 3.044 167 T HA 0.141 4.492 4.350 0.001 0.000 0.250 167 T C 0.180 174.761 174.700 -0.198 0.000 1.081 167 T CA 0.344 62.351 62.100 -0.155 0.000 1.040 167 T CB 0.010 68.844 68.868 -0.058 0.000 0.962 167 T HN 0.451 nan 8.240 nan 0.000 0.506 168 Q N 0.438 120.038 119.800 -0.332 0.000 2.494 168 Q HA -0.123 4.218 4.340 0.001 0.000 0.272 168 Q C -0.661 175.201 176.000 -0.229 0.000 1.145 168 Q CA 0.354 55.971 55.803 -0.309 0.000 0.943 168 Q CB -2.062 26.642 28.738 -0.056 0.000 1.338 168 Q HN 0.670 nan 8.270 nan 0.000 0.492 169 I N 1.150 121.512 120.570 -0.348 0.000 2.365 169 I HA 0.265 4.436 4.170 0.001 0.000 0.291 169 I C 0.062 175.951 176.117 -0.380 0.000 1.004 169 I CA -0.806 60.264 61.300 -0.383 0.000 1.311 169 I CB 0.879 38.551 38.000 -0.546 0.000 1.401 169 I HN 0.058 nan 8.210 nan 0.000 0.491 170 L N 8.178 129.264 121.223 -0.229 0.000 2.287 170 L HA 0.383 4.724 4.340 0.001 0.000 0.287 170 L C -1.168 175.508 176.870 -0.324 0.000 1.022 170 L CA -0.138 54.660 54.840 -0.069 0.000 0.814 170 L CB 0.596 42.755 42.059 0.167 0.000 1.217 170 L HN 0.269 nan 8.230 nan 0.000 0.420 171 Y N 3.160 123.418 120.300 -0.069 0.000 2.425 171 Y HA 0.283 4.834 4.550 0.001 0.000 0.347 171 Y C 1.467 177.334 175.900 -0.055 0.000 0.976 171 Y CA 0.032 58.050 58.100 -0.138 0.000 1.190 171 Y CB 0.988 39.351 38.460 -0.162 0.000 1.136 171 Y HN 0.719 nan 8.280 nan 0.000 0.517 172 T N -2.146 112.424 114.554 0.026 0.000 3.023 172 T HA 0.135 4.486 4.350 0.001 0.000 0.253 172 T C 0.709 175.389 174.700 -0.033 0.000 1.038 172 T CA 0.437 62.532 62.100 -0.009 0.000 0.962 172 T CB 0.047 68.897 68.868 -0.030 0.000 1.018 172 T HN 0.647 nan 8.240 nan 0.000 0.521 173 D N 2.182 122.591 120.400 0.014 0.000 3.927 173 D HA -0.268 4.373 4.640 0.001 0.000 0.142 173 D C 1.055 177.281 176.300 -0.125 0.000 0.830 173 D CA 1.957 55.941 54.000 -0.025 0.000 1.091 173 D CB -0.856 39.946 40.800 0.004 0.000 0.495 173 D HN 0.243 nan 8.370 nan 0.000 0.489 174 K N 0.097 120.336 120.400 -0.269 0.000 2.365 174 K HA 0.048 4.369 4.320 0.001 0.000 0.199 174 K C 0.557 177.105 176.600 -0.087 0.000 1.045 174 K CA 0.368 56.501 56.287 -0.256 0.000 0.962 174 K CB -0.065 31.944 32.500 -0.818 0.000 0.759 174 K HN 0.431 nan 8.250 nan 0.000 0.469 175 I N 0.974 121.422 120.570 -0.204 0.000 2.474 175 I HA 0.029 4.200 4.170 0.001 0.000 0.287 175 I C 0.629 176.578 176.117 -0.281 0.000 1.048 175 I CA -0.164 60.950 61.300 -0.310 0.000 1.383 175 I CB -0.448 37.163 38.000 -0.648 0.000 1.412 175 I HN 0.159 nan 8.210 nan 0.000 0.531 176 F N 1.911 121.827 119.950 -0.055 0.000 2.699 176 F HA -0.159 4.368 4.527 0.001 0.000 0.343 176 F C 1.282 176.954 175.800 -0.214 0.000 0.633 176 F CA 0.747 58.594 58.000 -0.256 0.000 1.365 176 F CB -2.091 36.673 39.000 -0.394 0.000 1.795 176 F HN 0.629 nan 8.300 nan 0.000 0.304 177 G N -0.116 108.466 108.800 -0.363 0.000 2.621 177 G HA2 0.737 4.698 3.960 0.001 0.000 0.271 177 G HA3 0.737 4.698 3.960 0.001 0.000 0.271 177 G C -0.445 173.820 174.900 -1.059 0.000 1.236 177 G CA 0.163 44.799 45.100 -0.774 0.000 0.958 177 G HN 1.072 nan 8.290 nan 0.000 0.512 178 A N -0.876 121.536 122.820 -0.680 0.000 2.517 178 A HA 0.550 4.871 4.320 0.001 0.000 0.297 178 A C -0.889 176.634 177.584 -0.103 0.000 1.050 178 A CA -0.677 51.198 52.037 -0.270 0.000 0.694 178 A CB 1.070 20.061 19.000 -0.014 0.000 1.277 178 A HN 0.698 nan 8.150 nan 0.000 0.400 179 H N 2.058 121.259 119.070 0.218 0.000 2.982 179 H HA 0.401 4.958 4.556 0.001 0.000 0.261 179 H C -0.885 174.545 175.328 0.171 0.000 1.603 179 H CA 0.644 56.788 56.048 0.160 0.000 1.398 179 H CB 0.246 30.044 29.762 0.059 0.000 1.693 179 H HN 0.562 nan 8.280 nan 0.000 0.535 180 I N 1.817 122.516 120.570 0.214 0.000 2.610 180 I HA 0.139 4.310 4.170 0.001 0.000 0.289 180 I C -0.971 175.204 176.117 0.096 0.000 1.163 180 I CA -0.585 60.835 61.300 0.200 0.000 1.044 180 I CB 1.460 39.637 38.000 0.294 0.000 1.251 180 I HN 0.400 nan 8.210 nan 0.000 0.424 181 C N 6.902 126.213 119.300 0.018 0.000 2.307 181 C HA 0.959 5.420 4.460 0.001 0.000 0.340 181 C C 0.502 175.382 174.990 -0.185 0.000 1.275 181 C CA 0.299 59.167 59.018 -0.250 0.000 1.811 181 C CB -0.537 26.821 27.740 -0.637 0.000 2.372 181 C HN 0.959 nan 8.230 nan 0.000 0.531 182 G N 4.333 113.071 108.800 -0.103 0.000 2.727 182 G HA2 0.386 4.346 3.960 0.001 0.000 0.289 182 G HA3 0.386 4.346 3.960 0.001 0.000 0.289 182 G C -0.271 174.712 174.900 0.139 0.000 1.418 182 G CA -0.184 45.008 45.100 0.152 0.000 0.818 182 G HN 0.503 nan 8.290 nan 0.000 0.486 183 D N -0.256 120.293 120.400 0.248 0.000 2.234 183 D HA 0.055 4.696 4.640 0.001 0.000 0.205 183 D C 0.073 176.457 176.300 0.139 0.000 0.962 183 D CA 0.657 54.775 54.000 0.196 0.000 0.855 183 D CB 0.185 41.110 40.800 0.208 0.000 0.951 183 D HN 0.225 nan 8.370 nan 0.000 0.500 184 D N 0.056 120.563 120.400 0.178 0.000 2.383 184 D HA 0.015 4.655 4.640 0.001 0.000 0.252 184 D C 1.424 177.765 176.300 0.068 0.000 1.166 184 D CA -0.092 54.011 54.000 0.172 0.000 0.879 184 D CB 2.033 43.002 40.800 0.282 0.000 1.164 184 D HN -0.192 nan 8.370 nan 0.000 0.462 185 V N 2.647 122.556 119.914 -0.010 0.000 2.379 185 V HA -0.080 4.041 4.120 0.001 0.000 0.245 185 V C 0.693 176.542 176.094 -0.408 0.000 1.044 185 V CA 1.168 63.309 62.300 -0.264 0.000 1.036 185 V CB -0.286 31.285 31.823 -0.420 0.000 0.664 185 V HN 0.367 nan 8.190 nan 0.000 0.453 186 F N 0.575 120.537 119.950 0.020 0.000 2.497 186 F HA 0.466 4.994 4.527 0.001 0.000 0.331 186 F C 0.267 176.084 175.800 0.028 0.000 1.060 186 F CA -1.790 56.208 58.000 -0.004 0.000 0.989 186 F CB 0.477 39.477 39.000 -0.000 0.000 1.245 186 F HN 0.079 nan 8.300 nan 0.000 0.486 187 D N 0.543 121.057 120.400 0.190 0.000 2.304 187 D HA 0.184 4.824 4.640 0.001 0.000 0.247 187 D C -0.822 175.659 176.300 0.301 0.000 1.089 187 D CA -0.129 53.986 54.000 0.192 0.000 0.910 187 D CB 1.022 41.845 40.800 0.038 0.000 1.199 187 D HN 0.527 nan 8.370 nan 0.000 0.426 188 D N 1.165 121.870 120.400 0.507 0.000 4.549 188 D HA -0.130 4.511 4.640 0.001 0.000 0.223 188 D C -0.912 175.580 176.300 0.320 0.000 1.439 188 D CA -0.145 54.084 54.000 0.382 0.000 1.047 188 D CB -0.430 40.515 40.800 0.241 0.000 0.481 188 D HN 0.535 nan 8.370 nan 0.000 0.223 189 N N 1.844 120.687 118.700 0.237 0.000 2.406 189 N HA -0.030 4.711 4.740 0.001 0.000 0.269 189 N C 1.168 176.794 175.510 0.192 0.000 1.210 189 N CA 0.024 53.163 53.050 0.148 0.000 0.966 189 N CB 0.432 38.927 38.487 0.013 0.000 1.293 189 N HN 0.529 nan 8.380 nan 0.000 0.491 190 W N 4.358 125.757 121.300 0.163 0.000 2.381 190 W HA -0.030 4.630 4.660 0.001 0.000 0.301 190 W C 1.686 178.296 176.519 0.151 0.000 1.205 190 W CA 1.063 58.568 57.345 0.267 0.000 1.285 190 W CB -0.008 29.567 29.460 0.191 0.000 1.133 190 W HN 0.451 nan 8.180 nan 0.000 0.521 191 E N 0.199 120.355 120.200 -0.073 0.000 2.171 191 E HA -0.232 4.119 4.350 0.001 0.000 0.197 191 E C 2.295 178.774 176.600 -0.201 0.000 0.997 191 E CA 1.965 58.211 56.400 -0.257 0.000 0.810 191 E CB -0.716 28.894 29.700 -0.149 0.000 0.738 191 E HN 0.415 nan 8.360 nan 0.000 0.467 192 S N -0.795 114.775 115.700 -0.217 0.000 2.481 192 S HA -0.065 4.406 4.470 0.001 0.000 0.231 192 S C 1.500 175.891 174.600 -0.348 0.000 0.996 192 S CA 0.483 58.486 58.200 -0.328 0.000 0.942 192 S CB -0.222 62.702 63.200 -0.460 0.000 0.768 192 S HN 0.107 nan 8.310 nan 0.000 0.520 193 F N 1.111 121.106 119.950 0.074 0.000 2.717 193 F HA 0.505 5.033 4.527 0.001 0.000 0.297 193 F C 2.066 177.948 175.800 0.136 0.000 1.113 193 F CA -0.732 57.354 58.000 0.144 0.000 1.319 193 F CB -0.059 39.098 39.000 0.262 0.000 1.097 193 F HN 0.069 nan 8.300 nan 0.000 0.595 194 K N 0.729 121.209 120.400 0.133 0.000 2.074 194 K HA -0.250 4.071 4.320 0.001 0.000 0.209 194 K C 1.981 178.701 176.600 0.200 0.000 1.048 194 K CA 1.801 58.151 56.287 0.106 0.000 0.926 194 K CB -0.227 32.153 32.500 -0.201 0.000 0.713 194 K HN 0.314 nan 8.250 nan 0.000 0.444 195 E N 1.077 121.353 120.200 0.128 0.000 2.110 195 E HA -0.216 4.135 4.350 0.001 0.000 0.193 195 E C 1.333 178.054 176.600 0.201 0.000 0.988 195 E CA 1.351 57.823 56.400 0.121 0.000 0.804 195 E CB 0.137 29.873 29.700 0.059 0.000 0.745 195 E HN 0.284 nan 8.360 nan 0.000 0.458 196 D N 0.199 120.754 120.400 0.258 0.000 2.149 196 D HA -0.147 4.494 4.640 0.001 0.000 0.201 196 D C 2.024 178.549 176.300 0.376 0.000 0.972 196 D CA 0.835 55.030 54.000 0.325 0.000 0.835 196 D CB -0.116 40.882 40.800 0.330 0.000 0.966 196 D HN 0.358 nan 8.370 nan 0.000 0.476 197 Q N 0.510 120.542 119.800 0.386 0.000 2.084 197 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 197 Q C 2.288 178.568 176.000 0.465 0.000 0.978 197 Q CA 0.964 57.048 55.803 0.468 0.000 0.844 197 Q CB -0.042 29.055 28.738 0.599 0.000 0.898 197 Q HN 0.167 nan 8.270 nan 0.000 0.426 198 R N -0.363 120.281 120.500 0.240 0.000 2.090 198 R HA -0.156 4.185 4.340 0.001 0.000 0.228 198 R C 2.104 178.354 176.300 -0.083 0.000 1.110 198 R CA 0.897 56.810 56.100 -0.312 0.000 0.973 198 R CB -0.180 29.879 30.300 -0.402 0.000 0.869 198 R HN 0.243 nan 8.270 nan 0.000 0.440 199 Y N 0.203 120.508 120.300 0.008 0.000 2.181 199 Y HA -0.291 4.260 4.550 0.001 0.000 0.288 199 Y C 1.924 177.899 175.900 0.124 0.000 1.146 199 Y CA 1.803 59.929 58.100 0.044 0.000 1.164 199 Y CB -0.615 37.890 38.460 0.075 0.000 0.982 199 Y HN 0.162 nan 8.280 nan 0.000 0.515 200 Y N -0.560 119.786 120.300 0.077 0.000 2.145 200 Y HA -0.306 4.245 4.550 0.001 0.000 0.286 200 Y C 2.333 178.238 175.900 0.008 0.000 1.145 200 Y CA 1.982 60.104 58.100 0.037 0.000 1.148 200 Y CB -1.066 37.490 38.460 0.161 0.000 0.981 200 Y HN 0.208 nan 8.280 nan 0.000 0.507 201 F N 1.372 121.423 119.950 0.168 0.000 2.065 201 F HA -0.316 4.211 4.527 0.001 0.000 0.298 201 F C 2.131 177.805 175.800 -0.210 0.000 1.112 201 F CA 2.302 60.267 58.000 -0.059 0.000 1.212 201 F CB -0.729 38.150 39.000 -0.202 0.000 0.975 201 F HN 0.074 nan 8.300 nan 0.000 0.476 202 N N -0.090 118.601 118.700 -0.014 0.000 2.166 202 N HA -0.189 4.552 4.740 0.001 0.000 0.186 202 N C 1.996 177.321 175.510 -0.309 0.000 1.019 202 N CA 1.677 54.639 53.050 -0.146 0.000 0.856 202 N CB -0.978 37.422 38.487 -0.147 0.000 0.993 202 N HN 0.364 nan 8.380 nan 0.000 0.426 203 C N 0.450 119.487 119.300 -0.438 0.000 2.476 203 C HA 0.160 4.621 4.460 0.001 0.000 0.278 203 C C 1.592 176.375 174.990 -0.345 0.000 1.274 203 C CA 0.003 58.757 59.018 -0.440 0.000 1.713 203 C CB -0.678 26.726 27.740 -0.560 0.000 2.039 203 C HN 0.212 nan 8.230 nan 0.000 0.484 207 P HA -0.062 nan 4.420 nan 0.000 0.228 207 P C 0.137 177.174 177.300 -0.438 0.000 1.151 207 P CA 1.198 64.043 63.100 -0.426 0.000 0.770 207 P CB -0.209 31.029 31.700 -0.770 0.000 0.786 208 H N -2.293 116.797 119.070 0.033 0.000 2.492 208 H HA 0.466 5.023 4.556 0.002 0.000 0.264 208 H C 1.389 176.818 175.328 0.168 0.000 1.150 208 H CA -0.198 55.900 56.048 0.083 0.000 0.962 208 H CB 0.027 29.794 29.762 0.008 0.000 1.766 208 H HN 0.018 nan 8.280 nan 0.000 0.589 209 A N 1.771 124.730 122.820 0.232 0.000 1.940 209 A HA -0.163 4.158 4.320 0.001 0.000 0.219 209 A C 2.395 180.114 177.584 0.225 0.000 1.176 209 A CA 1.565 53.734 52.037 0.220 0.000 0.631 209 A CB -0.663 18.453 19.000 0.193 0.000 0.814 209 A HN 0.541 nan 8.150 nan 0.000 0.446 210 I N -4.133 116.567 120.570 0.217 0.000 2.361 210 I HA -0.232 3.938 4.170 0.001 0.000 0.251 210 I C 2.212 178.356 176.117 0.045 0.000 1.133 210 I CA 1.886 63.252 61.300 0.111 0.000 1.413 210 I CB -0.819 37.212 38.000 0.051 0.000 1.073 210 I HN 0.313 nan 8.210 nan 0.000 0.424 211 H N 1.052 120.206 119.070 0.139 0.000 2.428 211 H HA 0.035 4.592 4.556 0.002 0.000 0.296 211 H C 2.594 178.001 175.328 0.132 0.000 1.062 211 H CA 1.592 57.715 56.048 0.125 0.000 1.350 211 H CB 0.210 30.047 29.762 0.125 0.000 1.403 211 H HN 0.322 nan 8.280 nan 0.000 0.533 212 V N 1.242 121.317 119.914 0.268 0.000 2.343 212 V HA -0.211 3.909 4.120 0.001 0.000 0.247 212 V C 2.197 178.417 176.094 0.210 0.000 1.051 212 V CA 1.618 64.060 62.300 0.236 0.000 1.036 212 V CB -0.349 31.639 31.823 0.276 0.000 0.654 212 V HN 0.410 nan 8.190 nan 0.000 0.451 213 E N 0.141 120.450 120.200 0.183 0.000 2.077 213 E HA -0.192 4.159 4.350 0.001 0.000 0.193 213 E C 2.368 179.031 176.600 0.104 0.000 0.989 213 E CA 1.277 57.762 56.400 0.142 0.000 0.800 213 E CB -0.316 29.452 29.700 0.113 0.000 0.746 213 E HN 0.599 nan 8.360 nan 0.000 0.452 214 A N 1.558 124.425 122.820 0.078 0.000 1.883 214 A HA -0.182 4.139 4.320 0.001 0.000 0.217 214 A C 2.409 180.039 177.584 0.078 0.000 1.186 214 A CA 1.870 53.941 52.037 0.056 0.000 0.624 214 A CB -0.770 18.241 19.000 0.018 0.000 0.822 214 A HN 0.312 nan 8.150 nan 0.000 0.444 215 A N -0.162 122.720 122.820 0.102 0.000 1.883 215 A HA -0.123 4.198 4.320 0.001 0.000 0.217 215 A C 2.194 179.833 177.584 0.091 0.000 1.186 215 A CA 1.646 53.736 52.037 0.088 0.000 0.624 215 A CB -0.736 18.308 19.000 0.075 0.000 0.822 215 A HN 0.495 nan 8.150 nan 0.000 0.444 216 L N -0.859 120.438 121.223 0.123 0.000 2.042 216 L HA -0.218 4.123 4.340 0.001 0.000 0.210 216 L C 2.804 179.731 176.870 0.095 0.000 1.076 216 L CA 1.715 56.642 54.840 0.145 0.000 0.749 216 L CB -0.621 41.546 42.059 0.180 0.000 0.893 216 L HN 0.453 nan 8.230 nan 0.000 0.432 217 E N 0.824 121.070 120.200 0.076 0.000 2.077 217 E HA -0.224 4.127 4.350 0.001 0.000 0.193 217 E C 2.134 178.754 176.600 0.033 0.000 0.989 217 E CA 1.402 57.831 56.400 0.048 0.000 0.800 217 E CB 0.065 29.791 29.700 0.042 0.000 0.746 217 E HN 0.443 nan 8.360 nan 0.000 0.452 218 K N 0.357 120.780 120.400 0.038 0.000 2.097 218 K HA -0.112 4.209 4.320 0.001 0.000 0.206 218 K C 2.308 178.909 176.600 0.002 0.000 1.049 218 K CA 1.528 57.829 56.287 0.024 0.000 0.933 218 K CB -0.287 32.235 32.500 0.037 0.000 0.717 218 K HN 0.332 nan 8.250 nan 0.000 0.442 219 I N -1.327 119.252 120.570 0.015 0.000 3.603 219 I HA -0.032 4.139 4.170 0.001 0.000 0.297 219 I C 1.931 178.033 176.117 -0.025 0.000 1.269 219 I CA 0.515 61.807 61.300 -0.013 0.000 1.361 219 I CB -0.066 37.952 38.000 0.029 0.000 1.063 219 I HN -0.060 nan 8.210 nan 0.000 0.448 220 S N 0.455 116.154 115.700 -0.002 0.000 2.442 220 S HA -0.150 4.321 4.470 0.001 0.000 0.236 220 S C 1.195 175.773 174.600 -0.038 0.000 1.007 220 S CA 1.270 59.467 58.200 -0.005 0.000 0.965 220 S CB -0.498 62.708 63.200 0.011 0.000 0.773 220 S HN 0.533 nan 8.310 nan 0.000 0.504 221 D N 0.925 121.289 120.400 -0.059 0.000 2.368 221 D HA 0.350 4.991 4.640 0.001 0.000 0.218 221 D C -0.073 176.151 176.300 -0.127 0.000 1.112 221 D CA -0.034 53.921 54.000 -0.075 0.000 0.834 221 D CB 0.229 40.995 40.800 -0.057 0.000 0.953 221 D HN 0.429 nan 8.370 nan 0.000 0.505 222 L N 0.854 121.965 121.223 -0.187 0.000 2.375 222 L HA 0.273 4.614 4.340 0.001 0.000 0.271 222 L C 0.564 177.318 176.870 -0.192 0.000 1.107 222 L CA -0.593 54.048 54.840 -0.332 0.000 0.806 222 L CB 0.925 42.608 42.059 -0.628 0.000 1.146 222 L HN -0.329 nan 8.230 nan 0.000 0.447 223 Q N 2.174 121.900 119.800 -0.123 0.000 2.322 223 Q HA 0.436 4.777 4.340 0.001 0.000 0.256 223 Q C -1.098 174.945 176.000 0.072 0.000 0.960 223 Q CA -0.365 55.424 55.803 -0.024 0.000 0.934 223 Q CB 1.696 30.440 28.738 0.010 0.000 1.200 223 Q HN 0.339 nan 8.270 nan 0.000 0.435 224 V N 3.130 123.045 119.914 0.002 0.000 2.540 224 V HA 0.339 4.460 4.120 0.001 0.000 0.302 224 V C 0.596 176.617 176.094 -0.122 0.000 1.035 224 V CA -0.802 61.508 62.300 0.017 0.000 0.873 224 V CB 1.828 33.648 31.823 -0.003 0.000 0.992 224 V HN 0.793 nan 8.190 nan 0.000 0.428 225 R N 2.070 122.494 120.500 -0.128 0.000 2.254 225 R HA 0.417 4.758 4.340 0.001 0.000 0.193 225 R C -0.487 175.670 176.300 -0.238 0.000 0.929 225 R CA 0.288 56.280 56.100 -0.179 0.000 1.038 225 R CB 0.631 30.847 30.300 -0.140 0.000 1.009 225 R HN 0.519 nan 8.270 nan 0.000 0.512 226 L N -0.064 121.014 121.223 -0.242 0.000 2.549 226 L HA 0.353 4.694 4.340 0.001 0.000 0.259 226 L C -1.811 174.940 176.870 -0.199 0.000 0.934 226 L CA -0.794 53.902 54.840 -0.240 0.000 0.865 226 L CB 1.734 43.709 42.059 -0.140 0.000 1.352 226 L HN -0.151 nan 8.230 nan 0.000 0.410 227 Y N 3.510 123.657 120.300 -0.255 0.000 2.454 227 Y HA 0.609 5.160 4.550 0.001 0.000 0.345 227 Y C 0.595 176.353 175.900 -0.236 0.000 0.970 227 Y CA -1.111 56.828 58.100 -0.268 0.000 1.204 227 Y CB 1.319 39.591 38.460 -0.313 0.000 1.122 227 Y HN 0.639 nan 8.280 nan 0.000 0.514 228 A N 4.893 127.581 122.820 -0.220 0.000 2.807 228 A HA 0.510 4.831 4.320 0.001 0.000 0.307 228 A C 0.216 177.739 177.584 -0.101 0.000 1.532 228 A CA -0.532 51.298 52.037 -0.345 0.000 1.215 228 A CB -1.135 17.207 19.000 -1.096 0.000 1.127 228 A HN 0.581 nan 8.150 nan 0.000 0.543 229 V N 0.540 120.491 119.914 0.062 0.000 3.083 229 V HA 0.657 4.778 4.120 0.001 0.000 0.306 229 V C 1.288 177.432 176.094 0.083 0.000 1.077 229 V CA 0.289 62.622 62.300 0.054 0.000 1.073 229 V CB 0.883 32.709 31.823 0.004 0.000 1.081 229 V HN 0.622 nan 8.190 nan 0.000 0.474 230 G N -0.155 108.615 108.800 -0.051 0.000 2.464 230 G HA2 0.052 4.013 3.960 0.001 0.000 0.217 230 G HA3 0.052 4.013 3.960 0.001 0.000 0.217 230 G C 0.579 175.222 174.900 -0.429 0.000 1.138 230 G CA 0.368 45.333 45.100 -0.225 0.000 0.793 230 G HN 0.821 nan 8.290 nan 0.000 0.539 231 H N -0.900 118.132 119.070 -0.064 0.000 2.759 231 H HA 0.508 5.065 4.556 0.001 0.000 0.354 231 H C 0.666 175.874 175.328 -0.199 0.000 1.074 231 H CA -0.222 55.750 56.048 -0.126 0.000 1.226 231 H CB 1.420 31.041 29.762 -0.235 0.000 1.648 231 H HN 0.487 nan 8.280 nan 0.000 0.529 232 G N 3.184 111.965 108.800 -0.031 0.000 2.587 232 G HA2 -0.191 3.770 3.960 0.001 0.000 0.212 232 G HA3 -0.191 3.770 3.960 0.001 0.000 0.212 232 G C -2.907 171.873 174.900 -0.201 0.000 1.327 232 G CA -1.205 43.816 45.100 -0.131 0.000 0.898 232 G HN 0.459 nan 8.290 nan 0.000 0.551 233 P HA 0.504 nan 4.420 nan 0.000 0.271 233 P C 0.015 177.187 177.300 -0.214 0.000 1.218 233 P CA -0.521 62.383 63.100 -0.326 0.000 0.780 233 P CB 0.477 31.846 31.700 -0.552 0.000 0.901 234 L N 2.498 123.613 121.223 -0.181 0.000 2.456 234 L HA 0.072 4.413 4.340 0.001 0.000 0.272 234 L C 0.206 177.075 176.870 -0.001 0.000 1.189 234 L CA 0.239 55.035 54.840 -0.074 0.000 0.846 234 L CB 0.147 42.133 42.059 -0.121 0.000 1.111 234 L HN 0.129 nan 8.230 nan 0.000 0.475 235 V N 5.348 125.250 119.914 -0.021 0.000 2.334 235 V HA 0.368 4.489 4.120 0.001 0.000 0.267 235 V C 0.796 176.771 176.094 -0.199 0.000 1.040 235 V CA -0.246 61.988 62.300 -0.110 0.000 0.866 235 V CB 0.670 32.432 31.823 -0.102 0.000 1.019 235 V HN 0.818 nan 8.190 nan 0.000 0.468 236 R N 2.627 123.024 120.500 -0.170 0.000 2.450 236 R HA 0.087 4.428 4.340 0.001 0.000 0.149 236 R C 1.908 178.037 176.300 -0.284 0.000 1.895 236 R CA 0.760 56.739 56.100 -0.202 0.000 1.488 236 R CB -0.046 30.189 30.300 -0.109 0.000 1.316 236 R HN 0.593 nan 8.270 nan 0.000 0.474 237 T N 0.843 115.256 114.554 -0.235 0.000 2.833 237 T HA -0.131 4.220 4.350 0.001 0.000 0.269 237 T C 1.579 176.018 174.700 -0.436 0.000 1.054 237 T CA 1.720 63.664 62.100 -0.260 0.000 1.135 237 T CB -0.209 68.572 68.868 -0.145 0.000 0.869 237 T HN 0.455 nan 8.240 nan 0.000 0.466 238 S N 0.885 116.215 115.700 -0.618 0.000 2.593 238 S HA 0.222 4.693 4.470 0.001 0.000 0.217 238 S C 1.786 175.936 174.600 -0.751 0.000 0.966 238 S CA -0.284 57.260 58.200 -1.092 0.000 0.914 238 S CB -0.569 61.545 63.200 -1.810 0.000 0.776 238 S HN 0.447 nan 8.310 nan 0.000 0.523 239 L N 1.007 121.868 121.223 -0.605 0.000 1.978 239 L HA -0.119 4.222 4.340 0.001 0.000 0.218 239 L C 2.301 178.837 176.870 -0.557 0.000 1.075 239 L CA 2.036 56.453 54.840 -0.705 0.000 0.767 239 L CB -0.379 41.186 42.059 -0.824 0.000 0.890 239 L HN 0.368 nan 8.230 nan 0.000 0.434 240 I N -0.508 119.803 120.570 -0.431 0.000 2.252 240 I HA -0.249 3.922 4.170 0.001 0.000 0.245 240 I C 2.726 178.711 176.117 -0.220 0.000 1.102 240 I CA 1.042 62.169 61.300 -0.287 0.000 1.385 240 I CB -0.513 37.355 38.000 -0.219 0.000 1.064 240 I HN 0.354 nan 8.210 nan 0.000 0.414 241 A N 0.658 123.323 122.820 -0.257 0.000 1.902 241 A HA -0.211 4.110 4.320 0.001 0.000 0.217 241 A C 2.243 179.781 177.584 -0.078 0.000 1.181 241 A CA 1.481 53.437 52.037 -0.134 0.000 0.623 241 A CB -0.763 18.153 19.000 -0.139 0.000 0.818 241 A HN 0.372 nan 8.150 nan 0.000 0.443 242 L N -0.211 120.918 121.223 -0.156 0.000 2.093 242 L HA -0.090 4.250 4.340 0.001 0.000 0.208 242 L C 2.436 179.310 176.870 0.007 0.000 1.085 242 L CA 2.695 57.530 54.840 -0.009 0.000 0.755 242 L CB -1.005 41.042 42.059 -0.019 0.000 0.904 242 L HN 0.370 nan 8.230 nan 0.000 0.435 243 T N -1.149 113.362 114.554 -0.071 0.000 2.788 243 T HA -0.229 4.122 4.350 0.001 0.000 0.268 243 T C 1.764 176.500 174.700 0.060 0.000 1.044 243 T CA 1.585 63.713 62.100 0.047 0.000 1.139 243 T CB -0.154 68.710 68.868 -0.006 0.000 0.867 243 T HN 0.331 nan 8.240 nan 0.000 0.454 244 Q N 1.187 120.966 119.800 -0.036 0.000 2.123 244 Q HA 0.146 4.487 4.340 0.001 0.000 0.199 244 Q C 2.297 178.188 176.000 -0.181 0.000 0.966 244 Q CA 1.538 57.301 55.803 -0.067 0.000 0.845 244 Q CB -0.669 28.029 28.738 -0.066 0.000 0.907 244 Q HN 0.485 nan 8.270 nan 0.000 0.439 245 A N -0.522 122.110 122.820 -0.314 0.000 1.865 245 A HA -0.206 4.115 4.320 0.001 0.000 0.217 245 A C 1.875 178.878 177.584 -0.968 0.000 1.191 245 A CA 1.608 53.102 52.037 -0.905 0.000 0.623 245 A CB -1.171 17.116 19.000 -1.188 0.000 0.826 245 A HN 0.516 nan 8.150 nan 0.000 0.444 246 Y N 0.031 120.024 120.300 -0.512 0.000 2.114 246 Y HA -0.215 4.336 4.550 0.002 0.000 0.282 246 Y C 2.980 178.859 175.900 -0.035 0.000 1.165 246 Y CA 0.872 58.910 58.100 -0.103 0.000 1.148 246 Y CB -0.885 37.752 38.460 0.295 0.000 0.972 246 Y HN 0.347 nan 8.280 nan 0.000 0.504 247 A N 0.023 122.907 122.820 0.107 0.000 1.865 247 A HA -0.209 4.112 4.320 0.001 0.000 0.217 247 A C 2.044 179.625 177.584 -0.005 0.000 1.191 247 A CA 2.111 54.192 52.037 0.072 0.000 0.623 247 A CB -0.808 18.225 19.000 0.056 0.000 0.826 247 A HN 0.399 nan 8.150 nan 0.000 0.444 248 D N -0.988 119.337 120.400 -0.126 0.000 2.097 248 D HA -0.158 4.482 4.640 0.001 0.000 0.195 248 D C 1.833 178.113 176.300 -0.035 0.000 0.989 248 D CA 1.073 55.008 54.000 -0.110 0.000 0.827 248 D CB -0.400 40.287 40.800 -0.188 0.000 0.966 248 D HN 0.683 nan 8.370 nan 0.000 0.456 249 W N 1.552 122.722 121.300 -0.217 0.000 2.358 249 W HA -0.035 4.626 4.660 0.001 0.000 0.303 249 W C 2.594 179.015 176.519 -0.163 0.000 1.208 249 W CA 0.373 57.484 57.345 -0.391 0.000 1.274 249 W CB -1.418 27.387 29.460 -1.091 0.000 1.138 249 W HN -0.059 nan 8.180 nan 0.000 0.515 250 S N 0.650 116.465 115.700 0.192 0.000 2.356 250 S HA -0.214 4.256 4.470 0.001 0.000 0.223 250 S C 1.827 176.523 174.600 0.160 0.000 1.032 250 S CA 2.137 60.520 58.200 0.306 0.000 1.005 250 S CB -0.476 62.915 63.200 0.318 0.000 0.867 250 S HN 0.456 nan 8.310 nan 0.000 0.449 251 K N 1.874 122.340 120.400 0.110 0.000 2.097 251 K HA 0.083 4.404 4.320 0.001 0.000 0.205 251 K C 2.187 178.823 176.600 0.059 0.000 1.050 251 K CA 1.253 57.587 56.287 0.077 0.000 0.938 251 K CB -0.438 32.098 32.500 0.061 0.000 0.718 251 K HN 0.256 nan 8.250 nan 0.000 0.442 252 A N 1.461 124.319 122.820 0.063 0.000 1.902 252 A HA -0.217 4.103 4.320 0.001 0.000 0.217 252 A C 2.246 179.822 177.584 -0.013 0.000 1.181 252 A CA 1.740 53.803 52.037 0.044 0.000 0.623 252 A CB -0.610 18.432 19.000 0.071 0.000 0.818 252 A HN 0.465 nan 8.150 nan 0.000 0.443 253 Q N 0.080 119.864 119.800 -0.027 0.000 2.170 253 Q HA -0.103 4.238 4.340 0.001 0.000 0.203 253 Q C 1.840 177.629 176.000 -0.351 0.000 0.976 253 Q CA 2.013 57.688 55.803 -0.213 0.000 0.858 253 Q CB -0.337 28.302 28.738 -0.165 0.000 0.907 253 Q HN 0.660 nan 8.270 nan 0.000 0.433 254 K N -0.575 119.757 120.400 -0.113 0.000 2.147 254 K HA -0.078 4.242 4.320 0.001 0.000 0.205 254 K C 1.905 178.521 176.600 0.027 0.000 1.049 254 K CA 1.074 57.366 56.287 0.009 0.000 0.936 254 K CB -0.076 32.471 32.500 0.080 0.000 0.722 254 K HN 0.238 nan 8.250 nan 0.000 0.446 255 L N 0.856 122.071 121.223 -0.015 0.000 2.005 255 L HA -0.203 4.138 4.340 0.001 0.000 0.207 255 L C 2.353 179.026 176.870 -0.328 0.000 1.072 255 L CA 1.190 56.007 54.840 -0.038 0.000 0.744 255 L CB -0.358 41.734 42.059 0.056 0.000 0.895 255 L HN 0.207 nan 8.230 nan 0.000 0.433 256 E N -0.420 119.629 120.200 -0.252 0.000 2.085 256 E HA -0.256 4.095 4.350 0.001 0.000 0.194 256 E C 2.000 178.517 176.600 -0.139 0.000 0.994 256 E CA 1.481 57.723 56.400 -0.264 0.000 0.801 256 E CB -0.523 29.067 29.700 -0.183 0.000 0.743 256 E HN 0.648 nan 8.360 nan 0.000 0.453 257 H N -0.301 118.727 119.070 -0.070 0.000 2.353 257 H HA -0.130 4.426 4.556 0.001 0.000 0.298 257 H C 2.215 177.616 175.328 0.122 0.000 1.103 257 H CA 1.082 57.155 56.048 0.041 0.000 1.293 257 H CB -0.171 29.627 29.762 0.060 0.000 1.372 257 H HN 0.280 nan 8.280 nan 0.000 0.501 258 H N 0.323 119.465 119.070 0.120 0.000 2.561 258 H HA -0.181 4.376 4.556 0.001 0.000 0.289 258 H C -0.071 175.367 175.328 0.183 0.000 1.054 258 H CA 1.333 57.461 56.048 0.132 0.000 1.210 258 H CB -0.128 29.737 29.762 0.172 0.000 1.353 258 H HN 0.560 nan 8.280 nan 0.000 0.601 259 H N -0.794 118.233 119.070 -0.071 0.000 2.931 259 H HA -0.167 4.390 4.556 0.001 0.000 0.290 259 H C 0.071 175.405 175.328 0.009 0.000 1.264 259 H CA 1.064 57.075 56.048 -0.063 0.000 1.140 259 H CB -1.723 27.989 29.762 -0.084 0.000 1.343 259 H HN 0.787 nan 8.280 nan 0.000 0.403 260 H N 0.000 119.133 119.070 0.105 0.000 2.539 260 H HA 0.000 4.558 4.556 0.003 0.000 0.296 260 H CA 0.000 56.108 56.048 0.100 0.000 1.023 260 H CB 0.000 29.877 29.762 0.192 0.000 1.292 260 H HN 0.000 nan 8.280 nan 0.000 0.496