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 1agb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFDT AMSRPGRGEP RFISVGYVDD TQFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTDRESLRN LRGYYNQSEA GSHTLQSMYG DATA SEQUENCE cDVGPDGRLL RGHNQYAYDG KDYIALNEDL RSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGTcVEWLRR YLENGKDTLE RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.835 174.900 -0.108 0.000 0.946 1 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 2 S N -0.253 115.333 115.700 -0.189 0.000 2.502 2 S HA 0.335 4.805 4.470 -0.000 0.000 0.215 2 S C 0.603 174.813 174.600 -0.650 0.000 1.009 2 S CA 0.165 58.111 58.200 -0.423 0.000 0.908 2 S CB 0.119 63.015 63.200 -0.506 0.000 0.801 2 S HN 0.691 nan 8.310 nan 0.000 0.505 3 H N 1.346 120.431 119.070 0.025 0.000 2.894 3 H HA 0.752 5.308 4.556 -0.000 0.000 0.368 3 H C -0.799 174.563 175.328 0.057 0.000 1.181 3 H CA -0.470 55.603 56.048 0.041 0.000 1.146 3 H CB 1.911 31.693 29.762 0.034 0.000 1.839 3 H HN 0.365 nan 8.280 nan 0.000 0.557 4 S N 0.839 116.674 115.700 0.225 0.000 2.537 4 S HA 0.535 5.005 4.470 -0.000 0.000 0.270 4 S C -0.819 173.900 174.600 0.198 0.000 1.142 4 S CA -0.966 57.339 58.200 0.175 0.000 0.870 4 S CB 2.489 65.766 63.200 0.128 0.000 1.112 4 S HN 0.607 nan 8.310 nan 0.000 0.466 5 M N 2.148 121.865 119.600 0.194 0.000 2.383 5 M HA 0.791 5.271 4.480 -0.000 0.000 0.325 5 M C -1.088 175.312 176.300 0.168 0.000 1.092 5 M CA -0.377 55.063 55.300 0.233 0.000 0.961 5 M CB 1.682 34.450 32.600 0.279 0.000 1.672 5 M HN 0.939 nan 8.290 nan 0.000 0.438 6 R N 2.689 123.249 120.500 0.100 0.000 2.604 6 R HA 0.477 4.816 4.340 -0.000 0.000 0.270 6 R C -2.477 173.630 176.300 -0.322 0.000 1.052 6 R CA -0.394 55.629 56.100 -0.129 0.000 0.902 6 R CB 1.525 31.681 30.300 -0.240 0.000 1.233 6 R HN 0.698 nan 8.270 nan 0.000 0.455 7 Y N 3.330 123.346 120.300 -0.472 0.000 2.335 7 Y HA 0.483 5.032 4.550 -0.001 0.000 0.338 7 Y C -0.712 174.798 175.900 -0.651 0.000 0.977 7 Y CA -0.427 57.393 58.100 -0.467 0.000 1.114 7 Y CB 1.356 39.399 38.460 -0.694 0.000 1.182 7 Y HN 0.401 nan 8.280 nan 0.000 0.463 8 F N 2.899 122.842 119.950 -0.012 0.000 2.325 8 F HA 0.344 4.870 4.527 -0.001 0.000 0.369 8 F C -0.493 175.297 175.800 -0.017 0.000 1.095 8 F CA -1.085 56.901 58.000 -0.023 0.000 1.082 8 F CB 0.722 39.707 39.000 -0.025 0.000 1.289 8 F HN 0.378 nan 8.300 nan 0.000 0.462 9 D N 1.776 122.252 120.400 0.126 0.000 2.193 9 D HA 0.447 5.087 4.640 -0.000 0.000 0.244 9 D C -0.350 175.976 176.300 0.043 0.000 1.064 9 D CA -0.238 53.783 54.000 0.034 0.000 0.845 9 D CB 1.810 42.762 40.800 0.253 0.000 1.148 9 D HN 0.293 nan 8.370 nan 0.000 0.464 10 T N 0.839 115.345 114.554 -0.081 0.000 2.841 10 T HA 0.749 5.098 4.350 -0.000 0.000 0.285 10 T C -0.658 174.086 174.700 0.072 0.000 0.991 10 T CA -0.741 61.378 62.100 0.032 0.000 0.966 10 T CB 1.634 70.511 68.868 0.015 0.000 0.962 10 T HN 0.346 nan 8.240 nan 0.000 0.438 11 A N 3.972 126.917 122.820 0.209 0.000 2.330 11 A HA 0.847 5.167 4.320 -0.000 0.000 0.313 11 A C -0.692 177.007 177.584 0.191 0.000 1.124 11 A CA -0.831 51.376 52.037 0.284 0.000 0.774 11 A CB 0.642 19.879 19.000 0.395 0.000 1.198 11 A HN 0.814 nan 8.150 nan 0.000 0.465 12 M N 2.467 122.158 119.600 0.151 0.000 2.259 12 M HA 0.395 4.875 4.480 -0.000 0.000 0.304 12 M C 0.263 176.619 176.300 0.093 0.000 1.019 12 M CA -0.361 55.000 55.300 0.101 0.000 0.922 12 M CB 2.356 34.991 32.600 0.058 0.000 1.600 12 M HN 0.722 nan 8.290 nan 0.000 0.433 13 S N 2.548 118.300 115.700 0.087 0.000 2.632 13 S HA 0.778 5.248 4.470 -0.000 0.000 0.271 13 S C -0.238 174.376 174.600 0.024 0.000 1.260 13 S CA -0.893 57.350 58.200 0.072 0.000 1.010 13 S CB 0.803 64.064 63.200 0.102 0.000 0.965 13 S HN 0.853 nan 8.310 nan 0.000 0.534 14 R N -0.437 120.076 120.500 0.021 0.000 2.984 14 R HA 0.351 4.691 4.340 -0.000 0.000 0.252 14 R C -3.489 172.814 176.300 0.005 0.000 1.842 14 R CA -1.485 54.615 56.100 0.000 0.000 1.389 14 R CB -0.116 30.188 30.300 0.006 0.000 1.454 14 R HN 0.345 nan 8.270 nan 0.000 0.578 15 P HA 0.060 nan 4.420 nan 0.000 0.263 15 P C 0.918 178.219 177.300 0.003 0.000 1.195 15 P CA 1.403 64.508 63.100 0.008 0.000 0.762 15 P CB 0.954 32.658 31.700 0.007 0.000 0.799 16 G N 3.276 112.081 108.800 0.007 0.000 2.175 16 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 16 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 16 G C 0.576 175.478 174.900 0.004 0.000 0.982 16 G CA -0.334 44.769 45.100 0.004 0.000 0.641 16 G HN 0.569 nan 8.290 nan 0.000 0.527 17 R N 0.063 120.567 120.500 0.006 0.000 2.698 17 R HA 0.506 4.845 4.340 -0.000 0.000 0.422 17 R C 0.945 177.253 176.300 0.013 0.000 1.073 17 R CA 0.332 56.436 56.100 0.006 0.000 1.054 17 R CB 0.709 31.010 30.300 0.002 0.000 1.373 17 R HN 1.509 nan 8.270 nan 0.000 0.593 18 G N 1.004 109.814 108.800 0.016 0.000 2.685 18 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.387 18 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.387 18 G C -0.749 174.169 174.900 0.031 0.000 1.324 18 G CA -0.956 44.157 45.100 0.022 0.000 0.878 18 G HN 0.125 nan 8.290 nan 0.000 0.527 19 E N 0.837 121.059 120.200 0.037 0.000 2.404 19 E HA 0.336 4.685 4.350 -0.000 0.000 0.261 19 E C -1.927 174.713 176.600 0.066 0.000 1.074 19 E CA -1.111 55.318 56.400 0.048 0.000 0.917 19 E CB 0.187 29.917 29.700 0.050 0.000 0.965 19 E HN 0.266 nan 8.360 nan 0.000 0.433 20 P HA -0.016 nan 4.420 nan 0.000 0.264 20 P C -0.126 177.258 177.300 0.140 0.000 1.193 20 P CA 0.349 63.512 63.100 0.105 0.000 0.763 20 P CB 0.382 32.154 31.700 0.121 0.000 0.810 21 R N 3.577 124.155 120.500 0.130 0.000 2.389 21 R HA 0.317 4.656 4.340 -0.000 0.000 0.295 21 R C -1.103 175.342 176.300 0.241 0.000 1.075 21 R CA -0.242 55.949 56.100 0.151 0.000 1.005 21 R CB -0.007 30.346 30.300 0.088 0.000 0.987 21 R HN 0.368 nan 8.270 nan 0.000 0.452 22 F N 6.571 126.597 119.950 0.127 0.000 2.477 22 F HA 0.485 5.012 4.527 -0.001 0.000 0.335 22 F C -1.162 174.763 175.800 0.207 0.000 1.130 22 F CA -0.913 57.194 58.000 0.178 0.000 0.948 22 F CB 0.967 40.103 39.000 0.226 0.000 1.154 22 F HN 0.459 nan 8.300 nan 0.000 0.439 23 I N 5.154 125.453 120.570 -0.452 0.000 2.582 23 I HA 0.536 4.706 4.170 -0.000 0.000 0.292 23 I C -1.513 174.246 176.117 -0.595 0.000 1.066 23 I CA -0.289 60.793 61.300 -0.364 0.000 1.053 23 I CB 1.833 39.740 38.000 -0.155 0.000 1.241 23 I HN 0.563 nan 8.210 nan 0.000 0.421 24 S N 7.263 122.714 115.700 -0.414 0.000 2.707 24 S HA 0.639 5.109 4.470 -0.000 0.000 0.303 24 S C -1.108 173.383 174.600 -0.182 0.000 1.132 24 S CA -0.551 57.454 58.200 -0.325 0.000 1.046 24 S CB 1.157 64.069 63.200 -0.481 0.000 1.004 24 S HN 0.553 nan 8.310 nan 0.000 0.483 25 V N 2.780 122.682 119.914 -0.019 0.000 2.459 25 V HA 0.988 5.108 4.120 -0.000 0.000 0.295 25 V C 0.510 176.639 176.094 0.059 0.000 1.029 25 V CA -0.516 61.772 62.300 -0.020 0.000 0.874 25 V CB 1.065 32.905 31.823 0.029 0.000 0.985 25 V HN 0.894 nan 8.190 nan 0.000 0.438 26 G N 3.080 111.711 108.800 -0.281 0.000 2.371 26 G HA2 0.670 4.630 3.960 -0.000 0.000 0.326 26 G HA3 0.670 4.630 3.960 -0.000 0.000 0.326 26 G C -1.715 172.958 174.900 -0.378 0.000 1.127 26 G CA -0.552 44.182 45.100 -0.611 0.000 0.885 26 G HN 0.674 nan 8.290 nan 0.000 0.477 27 Y N -0.015 120.338 120.300 0.089 0.000 2.545 27 Y HA 0.529 5.079 4.550 -0.000 0.000 0.348 27 Y C -0.253 175.951 175.900 0.508 0.000 1.002 27 Y CA -0.784 57.564 58.100 0.414 0.000 1.039 27 Y CB 2.965 41.624 38.460 0.332 0.000 1.271 27 Y HN 0.371 nan 8.280 nan 0.000 0.467 28 V N 3.970 124.254 119.914 0.618 0.000 2.376 28 V HA 0.308 4.428 4.120 -0.000 0.000 0.287 28 V C -0.395 175.942 176.094 0.406 0.000 1.015 28 V CA -0.807 61.716 62.300 0.371 0.000 0.834 28 V CB 0.668 32.591 31.823 0.166 0.000 1.001 28 V HN 0.990 nan 8.190 nan 0.000 0.428 29 D N 3.107 123.714 120.400 0.346 0.000 3.685 29 D HA -0.223 4.417 4.640 -0.000 0.000 0.152 29 D C 0.403 176.910 176.300 0.345 0.000 0.966 29 D CA 1.575 55.751 54.000 0.294 0.000 1.085 29 D CB -0.252 40.733 40.800 0.309 0.000 0.521 29 D HN 0.658 nan 8.370 nan 0.000 0.543 30 D N 0.911 121.519 120.400 0.348 0.000 2.460 30 D HA 0.133 4.773 4.640 -0.000 0.000 0.229 30 D C -0.293 176.425 176.300 0.698 0.000 1.170 30 D CA 0.436 54.692 54.000 0.427 0.000 0.827 30 D CB 0.191 41.096 40.800 0.175 0.000 0.973 30 D HN 0.031 nan 8.370 nan 0.000 0.496 31 T N 1.036 115.989 114.554 0.665 0.000 2.809 31 T HA 0.141 4.491 4.350 -0.000 0.000 0.296 31 T C 0.028 174.867 174.700 0.233 0.000 1.015 31 T CA -0.504 61.878 62.100 0.470 0.000 0.954 31 T CB 2.325 71.483 68.868 0.482 0.000 0.950 31 T HN -0.006 nan 8.240 nan 0.000 0.450 32 Q N 2.630 122.294 119.800 -0.228 0.000 2.332 32 Q HA 0.290 4.629 4.340 -0.000 0.000 0.263 32 Q C -0.114 175.764 176.000 -0.203 0.000 0.979 32 Q CA -0.096 55.301 55.803 -0.677 0.000 0.885 32 Q CB 0.359 28.602 28.738 -0.826 0.000 1.218 32 Q HN 0.820 nan 8.270 nan 0.000 0.405 33 F N 2.233 121.974 119.950 -0.348 0.000 2.834 33 F HA 0.320 4.847 4.527 -0.001 0.000 0.332 33 F C -0.564 175.068 175.800 -0.280 0.000 1.056 33 F CA -0.384 57.367 58.000 -0.415 0.000 1.178 33 F CB 0.366 39.007 39.000 -0.599 0.000 1.037 33 F HN 0.189 nan 8.300 nan 0.000 0.580 34 V N 0.348 119.797 119.914 -0.775 0.000 3.147 34 V HA 0.852 4.971 4.120 -0.000 0.000 0.306 34 V C -1.005 174.890 176.094 -0.332 0.000 1.209 34 V CA -1.181 60.863 62.300 -0.427 0.000 1.023 34 V CB 1.905 33.529 31.823 -0.332 0.000 1.059 34 V HN 0.611 nan 8.190 nan 0.000 0.435 35 R N 2.048 122.443 120.500 -0.174 0.000 2.668 35 R HA 0.852 5.192 4.340 -0.000 0.000 0.272 35 R C -2.317 173.947 176.300 -0.061 0.000 1.019 35 R CA -0.567 55.445 56.100 -0.147 0.000 0.894 35 R CB 2.168 32.380 30.300 -0.147 0.000 1.228 35 R HN 1.094 nan 8.270 nan 0.000 0.460 36 F N 2.253 122.053 119.950 -0.251 0.000 2.573 36 F HA 0.497 5.024 4.527 -0.000 0.000 0.316 36 F C -1.833 173.890 175.800 -0.129 0.000 1.148 36 F CA -0.629 57.264 58.000 -0.179 0.000 0.940 36 F CB 2.316 41.148 39.000 -0.280 0.000 1.214 36 F HN 0.736 nan 8.300 nan 0.000 0.448 37 D N 2.696 122.748 120.400 -0.580 0.000 2.863 37 D HA 0.215 4.855 4.640 -0.000 0.000 0.245 37 D C 0.373 176.415 176.300 -0.429 0.000 1.211 37 D CA -0.042 53.774 54.000 -0.306 0.000 0.888 37 D CB 2.294 42.969 40.800 -0.208 0.000 1.483 37 D HN 0.515 nan 8.370 nan 0.000 0.533 38 S N 2.224 117.886 115.700 -0.063 0.000 2.453 38 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 38 S C 0.942 175.526 174.600 -0.027 0.000 1.005 38 S CA 0.592 58.808 58.200 0.028 0.000 0.949 38 S CB 0.136 63.505 63.200 0.282 0.000 0.774 38 S HN 0.364 nan 8.310 nan 0.000 0.510 39 D N 2.116 122.492 120.400 -0.040 0.000 2.349 39 D HA 0.414 5.054 4.640 -0.000 0.000 0.224 39 D C 0.643 176.899 176.300 -0.073 0.000 1.029 39 D CA 0.277 54.254 54.000 -0.039 0.000 0.879 39 D CB 0.127 40.914 40.800 -0.022 0.000 0.906 39 D HN 0.591 nan 8.370 nan 0.000 0.528 40 A N 0.207 122.951 122.820 -0.126 0.000 2.371 40 A HA 0.523 4.842 4.320 -0.000 0.000 0.257 40 A C 1.685 179.211 177.584 -0.097 0.000 1.089 40 A CA 0.234 52.194 52.037 -0.128 0.000 0.794 40 A CB 0.705 19.591 19.000 -0.189 0.000 1.029 40 A HN 0.132 nan 8.150 nan 0.000 0.488 41 A N 1.614 124.389 122.820 -0.075 0.000 1.927 41 A HA -0.024 4.296 4.320 -0.000 0.000 0.220 41 A C 1.285 178.839 177.584 -0.050 0.000 1.185 41 A CA 2.185 54.191 52.037 -0.053 0.000 0.639 41 A CB -0.686 18.286 19.000 -0.047 0.000 0.820 41 A HN 1.829 nan 8.150 nan 0.000 0.451 42 S N -0.415 115.246 115.700 -0.066 0.000 2.389 42 S HA 0.500 4.970 4.470 -0.000 0.000 0.201 42 S C -2.961 171.588 174.600 -0.086 0.000 1.422 42 S CA -1.445 56.724 58.200 -0.051 0.000 1.216 42 S CB 1.273 64.454 63.200 -0.032 0.000 1.130 42 S HN 0.261 nan 8.310 nan 0.000 0.465 43 P HA 0.188 nan 4.420 nan 0.000 0.262 43 P C -0.430 176.814 177.300 -0.093 0.000 1.199 43 P CA 0.186 63.111 63.100 -0.292 0.000 0.763 43 P CB 0.191 31.675 31.700 -0.360 0.000 0.790 44 R N 0.736 121.174 120.500 -0.104 0.000 2.710 44 R HA 0.529 4.869 4.340 -0.000 0.000 0.270 44 R C -0.979 175.477 176.300 0.259 0.000 1.021 44 R CA -1.181 55.027 56.100 0.181 0.000 0.889 44 R CB 0.931 31.290 30.300 0.097 0.000 1.243 44 R HN 0.122 nan 8.270 nan 0.000 0.464 45 E N 1.850 122.321 120.200 0.451 0.000 2.290 45 E HA 0.083 4.433 4.350 -0.000 0.000 0.277 45 E C -1.043 175.779 176.600 0.371 0.000 1.035 45 E CA -0.169 56.503 56.400 0.453 0.000 0.873 45 E CB 0.766 30.764 29.700 0.497 0.000 1.029 45 E HN 0.537 nan 8.360 nan 0.000 0.419 46 E N 4.561 124.872 120.200 0.185 0.000 2.293 46 E HA 0.503 4.853 4.350 -0.000 0.000 0.270 46 E C -2.540 174.045 176.600 -0.026 0.000 0.879 46 E CA -2.631 53.730 56.400 -0.064 0.000 0.756 46 E CB 1.723 31.327 29.700 -0.160 0.000 1.208 46 E HN 0.260 nan 8.360 nan 0.000 0.428 47 P HA 0.016 nan 4.420 nan 0.000 0.269 47 P C -0.332 176.887 177.300 -0.136 0.000 1.209 47 P CA -0.275 62.802 63.100 -0.039 0.000 0.776 47 P CB 0.724 32.359 31.700 -0.109 0.000 0.876 48 R N 0.468 120.866 120.500 -0.170 0.000 2.538 48 R HA 0.484 4.824 4.340 -0.000 0.000 0.372 48 R C -0.071 176.089 176.300 -0.234 0.000 0.950 48 R CA -0.259 55.723 56.100 -0.197 0.000 1.168 48 R CB 0.715 30.885 30.300 -0.216 0.000 1.542 48 R HN 0.566 nan 8.270 nan 0.000 0.536 49 A N 1.146 123.767 122.820 -0.332 0.000 2.455 49 A HA 0.614 4.933 4.320 -0.000 0.000 0.300 49 A C -2.336 174.932 177.584 -0.525 0.000 1.040 49 A CA -1.193 50.534 52.037 -0.516 0.000 0.697 49 A CB 2.047 20.460 19.000 -0.978 0.000 1.265 49 A HN -0.194 nan 8.150 nan 0.000 0.407 50 P HA -0.141 nan 4.420 nan 0.000 0.216 50 P C 1.418 178.656 177.300 -0.103 0.000 1.150 50 P CA 1.584 64.589 63.100 -0.158 0.000 0.837 50 P CB -0.049 31.630 31.700 -0.036 0.000 0.786 51 W N -1.046 120.260 121.300 0.011 0.000 2.525 51 W HA 0.035 4.694 4.660 -0.000 0.000 0.259 51 W C 1.210 177.734 176.519 0.008 0.000 1.253 51 W CA 0.048 57.397 57.345 0.005 0.000 1.262 51 W CB -1.314 28.136 29.460 -0.017 0.000 1.122 51 W HN -0.058 nan 8.180 nan 0.000 0.607 52 I N 1.452 121.868 120.570 -0.258 0.000 3.419 52 I HA -0.033 4.137 4.170 -0.000 0.000 0.286 52 I C 2.218 178.421 176.117 0.144 0.000 1.268 52 I CA 0.938 62.172 61.300 -0.110 0.000 1.414 52 I CB -0.251 37.598 38.000 -0.253 0.000 1.074 52 I HN -0.155 nan 8.210 nan 0.000 0.457 53 E N 0.323 120.589 120.200 0.109 0.000 2.153 53 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 53 E C 1.962 178.686 176.600 0.207 0.000 0.988 53 E CA 1.343 57.841 56.400 0.165 0.000 0.811 53 E CB -0.077 29.640 29.700 0.029 0.000 0.746 53 E HN 0.698 nan 8.360 nan 0.000 0.466 54 Q N 0.909 120.805 119.800 0.161 0.000 2.291 54 Q HA -0.083 4.256 4.340 -0.000 0.000 0.205 54 Q C 0.463 176.562 176.000 0.165 0.000 0.970 54 Q CA 0.525 56.416 55.803 0.147 0.000 0.876 54 Q CB -0.102 28.711 28.738 0.125 0.000 0.935 54 Q HN -0.028 nan 8.270 nan 0.000 0.455 55 E N 1.829 122.114 120.200 0.143 0.000 2.481 55 E HA 0.121 4.471 4.350 -0.000 0.000 0.263 55 E C 0.188 176.919 176.600 0.219 0.000 0.992 55 E CA 0.773 57.169 56.400 -0.006 0.000 0.938 55 E CB 0.508 29.870 29.700 -0.563 0.000 0.933 55 E HN 0.379 nan 8.360 nan 0.000 0.453 56 G N 4.011 112.918 108.800 0.178 0.000 2.683 56 G HA2 0.115 4.074 3.960 -0.000 0.000 0.260 56 G HA3 0.115 4.074 3.960 -0.000 0.000 0.260 56 G C -1.574 173.576 174.900 0.417 0.000 1.238 56 G CA -0.735 44.528 45.100 0.271 0.000 0.934 56 G HN 0.496 nan 8.290 nan 0.000 0.534 57 P HA -0.053 nan 4.420 nan 0.000 0.216 57 P C 1.668 179.155 177.300 0.313 0.000 1.153 57 P CA 1.710 65.021 63.100 0.353 0.000 0.848 57 P CB 0.052 31.881 31.700 0.214 0.000 0.787 58 E N -1.149 119.189 120.200 0.230 0.000 2.118 58 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 58 E C 2.018 178.721 176.600 0.171 0.000 0.992 58 E CA 1.011 57.518 56.400 0.179 0.000 0.804 58 E CB -1.464 28.329 29.700 0.155 0.000 0.741 58 E HN 0.276 nan 8.360 nan 0.000 0.458 59 Y N 0.411 120.724 120.300 0.022 0.000 2.181 59 Y HA -0.190 4.359 4.550 -0.001 0.000 0.288 59 Y C 1.560 177.314 175.900 -0.243 0.000 1.146 59 Y CA 1.720 59.725 58.100 -0.159 0.000 1.164 59 Y CB -0.258 37.986 38.460 -0.361 0.000 0.982 59 Y HN 0.035 nan 8.280 nan 0.000 0.515 60 W N 0.614 122.062 121.300 0.247 0.000 2.418 60 W HA -0.099 4.561 4.660 -0.000 0.000 0.292 60 W C 2.073 178.628 176.519 0.060 0.000 1.213 60 W CA 0.973 58.404 57.345 0.144 0.000 1.283 60 W CB -0.320 29.253 29.460 0.187 0.000 1.119 60 W HN 0.028 nan 8.180 nan 0.000 0.542 61 D N -0.232 120.324 120.400 0.260 0.000 2.097 61 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 61 D C 2.039 178.386 176.300 0.078 0.000 0.984 61 D CA 1.248 55.347 54.000 0.165 0.000 0.826 61 D CB -0.525 40.360 40.800 0.141 0.000 0.973 61 D HN 0.078 nan 8.370 nan 0.000 0.460 62 R N 0.672 121.181 120.500 0.015 0.000 2.073 62 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 62 R C 1.704 177.938 176.300 -0.110 0.000 1.134 62 R CA 1.222 57.294 56.100 -0.047 0.000 0.952 62 R CB -0.033 30.237 30.300 -0.050 0.000 0.850 62 R HN 0.108 nan 8.270 nan 0.000 0.433 63 N N -0.357 118.230 118.700 -0.189 0.000 2.309 63 N HA -0.093 4.647 4.740 -0.000 0.000 0.182 63 N C 1.381 176.937 175.510 0.077 0.000 1.018 63 N CA 1.518 54.477 53.050 -0.152 0.000 0.876 63 N CB -0.019 38.294 38.487 -0.290 0.000 0.972 63 N HN 0.297 nan 8.380 nan 0.000 0.434 64 T N 1.617 116.257 114.554 0.143 0.000 2.737 64 T HA -0.080 4.270 4.350 -0.000 0.000 0.265 64 T C 1.843 176.616 174.700 0.121 0.000 1.038 64 T CA 0.963 63.214 62.100 0.252 0.000 1.144 64 T CB -0.023 69.008 68.868 0.272 0.000 0.866 64 T HN 0.159 nan 8.240 nan 0.000 0.434 65 Q N 0.776 120.601 119.800 0.040 0.000 2.084 65 Q HA 0.055 4.395 4.340 -0.000 0.000 0.202 65 Q C 2.389 178.312 176.000 -0.128 0.000 0.978 65 Q CA 1.122 56.913 55.803 -0.019 0.000 0.844 65 Q CB -0.778 27.946 28.738 -0.022 0.000 0.898 65 Q HN 0.537 nan 8.270 nan 0.000 0.426 66 I N -0.296 120.145 120.570 -0.215 0.000 2.208 66 I HA -0.266 3.903 4.170 -0.000 0.000 0.245 66 I C 1.720 177.489 176.117 -0.580 0.000 1.097 66 I CA 1.246 62.297 61.300 -0.415 0.000 1.363 66 I CB -0.262 37.409 38.000 -0.549 0.000 1.051 66 I HN 0.066 nan 8.210 nan 0.000 0.413 67 F N 0.812 120.524 119.950 -0.396 0.000 2.456 67 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 67 F C 2.367 177.721 175.800 -0.742 0.000 1.104 67 F CA 0.890 58.473 58.000 -0.696 0.000 1.435 67 F CB -0.384 37.912 39.000 -1.173 0.000 1.078 67 F HN -0.125 nan 8.300 nan 0.000 0.546 68 K N -0.151 120.088 120.400 -0.268 0.000 2.057 68 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 68 K C 2.247 178.765 176.600 -0.135 0.000 1.050 68 K CA 1.914 58.174 56.287 -0.045 0.000 0.935 68 K CB -0.480 32.069 32.500 0.081 0.000 0.715 68 K HN 0.330 nan 8.250 nan 0.000 0.439 69 T N -0.292 114.154 114.554 -0.180 0.000 2.777 69 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 69 T C 1.656 176.199 174.700 -0.262 0.000 1.040 69 T CA 1.216 63.206 62.100 -0.183 0.000 1.141 69 T CB -0.305 68.463 68.868 -0.166 0.000 0.868 69 T HN 0.017 nan 8.240 nan 0.000 0.444 70 N N 1.306 119.785 118.700 -0.369 0.000 2.205 70 N HA -0.052 4.688 4.740 -0.000 0.000 0.186 70 N C 1.982 177.068 175.510 -0.708 0.000 1.015 70 N CA 1.583 54.362 53.050 -0.452 0.000 0.862 70 N CB -0.955 37.282 38.487 -0.416 0.000 0.986 70 N HN 0.530 nan 8.380 nan 0.000 0.429 71 T N 1.132 115.230 114.554 -0.759 0.000 2.708 71 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 71 T C 1.803 176.329 174.700 -0.290 0.000 1.037 71 T CA 0.966 62.658 62.100 -0.680 0.000 1.146 71 T CB -0.061 68.703 68.868 -0.172 0.000 0.865 71 T HN 0.167 nan 8.240 nan 0.000 0.435 72 Q N 0.784 120.471 119.800 -0.189 0.000 2.020 72 Q HA -0.063 4.276 4.340 -0.000 0.000 0.202 72 Q C 2.704 178.645 176.000 -0.099 0.000 0.982 72 Q CA 1.545 57.287 55.803 -0.103 0.000 0.838 72 Q CB -1.173 27.518 28.738 -0.079 0.000 0.899 72 Q HN 0.487 nan 8.270 nan 0.000 0.423 73 T N 1.745 116.223 114.554 -0.128 0.000 2.665 73 T HA -0.162 4.187 4.350 -0.000 0.000 0.268 73 T C 1.160 175.835 174.700 -0.042 0.000 1.035 73 T CA 1.752 63.803 62.100 -0.083 0.000 1.151 73 T CB -0.263 68.546 68.868 -0.098 0.000 0.862 73 T HN 0.218 nan 8.240 nan 0.000 0.438 74 D N 0.184 120.547 120.400 -0.063 0.000 2.269 74 D HA 0.052 4.692 4.640 -0.000 0.000 0.208 74 D C 2.333 178.666 176.300 0.055 0.000 0.963 74 D CA 0.525 54.555 54.000 0.050 0.000 0.864 74 D CB -0.115 40.775 40.800 0.151 0.000 0.936 74 D HN 0.301 nan 8.370 nan 0.000 0.505 75 R N 0.442 120.949 120.500 0.011 0.000 2.073 75 R HA 0.004 4.344 4.340 -0.000 0.000 0.229 75 R C 2.020 178.321 176.300 0.001 0.000 1.120 75 R CA 0.852 56.969 56.100 0.028 0.000 0.967 75 R CB -0.006 30.305 30.300 0.018 0.000 0.862 75 R HN 0.270 nan 8.270 nan 0.000 0.436 76 E N 0.172 120.359 120.200 -0.022 0.000 2.110 76 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 76 E C 1.966 178.523 176.600 -0.071 0.000 0.988 76 E CA 1.314 57.689 56.400 -0.042 0.000 0.804 76 E CB 0.017 29.694 29.700 -0.040 0.000 0.745 76 E HN 0.199 nan 8.360 nan 0.000 0.458 77 S N 1.143 116.811 115.700 -0.054 0.000 2.382 77 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 77 S C 2.026 176.540 174.600 -0.144 0.000 1.027 77 S CA 0.688 58.829 58.200 -0.098 0.000 0.991 77 S CB -0.118 63.060 63.200 -0.036 0.000 0.823 77 S HN 0.182 nan 8.310 nan 0.000 0.469 78 L N 0.746 121.940 121.223 -0.048 0.000 2.093 78 L HA -0.041 4.298 4.340 -0.000 0.000 0.208 78 L C 2.831 179.660 176.870 -0.069 0.000 1.085 78 L CA 1.013 55.848 54.840 -0.008 0.000 0.755 78 L CB -0.292 41.830 42.059 0.104 0.000 0.904 78 L HN 0.226 nan 8.230 nan 0.000 0.435 79 R N -0.059 120.391 120.500 -0.082 0.000 2.070 79 R HA -0.153 4.187 4.340 -0.000 0.000 0.233 79 R C 2.130 178.295 176.300 -0.226 0.000 1.137 79 R CA 1.659 57.698 56.100 -0.102 0.000 0.945 79 R CB -0.278 29.973 30.300 -0.082 0.000 0.845 79 R HN 0.396 nan 8.270 nan 0.000 0.430 80 N N 0.776 119.279 118.700 -0.328 0.000 2.069 80 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 80 N C 1.718 176.617 175.510 -1.018 0.000 1.031 80 N CA 1.150 53.818 53.050 -0.638 0.000 0.852 80 N CB -0.374 37.752 38.487 -0.603 0.000 1.018 80 N HN 0.065 nan 8.380 nan 0.000 0.423 81 L N 1.078 121.851 121.223 -0.750 0.000 2.131 81 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 81 L C 2.377 179.053 176.870 -0.324 0.000 1.092 81 L CA 1.162 55.608 54.840 -0.657 0.000 0.759 81 L CB -0.449 41.110 42.059 -0.833 0.000 0.903 81 L HN 0.146 nan 8.230 nan 0.000 0.435 82 R N -0.786 119.579 120.500 -0.225 0.000 2.081 82 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 82 R C 2.218 178.486 176.300 -0.053 0.000 1.131 82 R CA 1.277 57.339 56.100 -0.064 0.000 0.960 82 R CB -0.545 29.744 30.300 -0.018 0.000 0.856 82 R HN 0.467 nan 8.270 nan 0.000 0.436 83 G N -0.158 108.542 108.800 -0.166 0.000 2.433 83 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 83 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 83 G C 0.932 175.817 174.900 -0.025 0.000 1.186 83 G CA 0.609 45.642 45.100 -0.111 0.000 0.779 83 G HN 0.290 nan 8.290 nan 0.000 0.543 84 Y N -0.182 120.019 120.300 -0.165 0.000 2.298 84 Y HA -0.091 4.459 4.550 -0.000 0.000 0.287 84 Y C 1.912 177.576 175.900 -0.393 0.000 1.164 84 Y CA 0.192 58.101 58.100 -0.318 0.000 1.229 84 Y CB -0.770 37.404 38.460 -0.477 0.000 0.977 84 Y HN 0.357 nan 8.280 nan 0.000 0.538 85 Y N -0.422 119.923 120.300 0.075 0.000 2.507 85 Y HA 0.193 4.743 4.550 -0.000 0.000 0.254 85 Y C 0.369 176.292 175.900 0.039 0.000 1.171 85 Y CA -0.695 57.440 58.100 0.058 0.000 1.238 85 Y CB -0.270 38.230 38.460 0.067 0.000 1.148 85 Y HN 0.068 nan 8.280 nan 0.000 0.525 86 N N 0.987 119.765 118.700 0.130 0.000 2.735 86 N HA -0.228 4.512 4.740 -0.000 0.000 0.248 86 N C -0.609 174.961 175.510 0.100 0.000 1.083 86 N CA 0.736 53.840 53.050 0.089 0.000 0.703 86 N CB -1.388 37.145 38.487 0.076 0.000 1.005 86 N HN 0.542 nan 8.380 nan 0.000 0.550 87 Q N 0.243 120.108 119.800 0.108 0.000 2.227 87 Q HA 0.436 4.776 4.340 -0.000 0.000 0.245 87 Q C 0.685 176.747 176.000 0.103 0.000 0.926 87 Q CA -0.513 55.358 55.803 0.113 0.000 0.895 87 Q CB 1.051 29.847 28.738 0.098 0.000 1.230 87 Q HN 0.402 nan 8.270 nan 0.000 0.450 88 S N -0.126 115.642 115.700 0.114 0.000 2.603 88 S HA 0.034 4.503 4.470 -0.000 0.000 0.268 88 S C 0.518 175.180 174.600 0.103 0.000 1.317 88 S CA -0.488 57.765 58.200 0.087 0.000 1.012 88 S CB 0.683 63.925 63.200 0.069 0.000 0.926 88 S HN 0.739 nan 8.310 nan 0.000 0.539 89 E N 0.472 120.714 120.200 0.070 0.000 2.463 89 E HA 0.253 4.603 4.350 -0.000 0.000 0.191 89 E C 1.285 177.917 176.600 0.054 0.000 1.083 89 E CA 0.343 56.783 56.400 0.068 0.000 0.872 89 E CB -0.237 29.490 29.700 0.044 0.000 0.966 89 E HN 0.693 nan 8.360 nan 0.000 0.491 90 A N 1.558 124.406 122.820 0.047 0.000 1.984 90 A HA 0.242 4.562 4.320 -0.000 0.000 0.214 90 A C 1.543 179.123 177.584 -0.007 0.000 1.173 90 A CA 0.557 52.606 52.037 0.020 0.000 0.673 90 A CB -0.285 18.725 19.000 0.017 0.000 0.830 90 A HN 0.315 nan 8.150 nan 0.000 0.453 91 G N -0.605 108.191 108.800 -0.007 0.000 2.572 91 G HA2 0.415 4.374 3.960 -0.000 0.000 0.261 91 G HA3 0.415 4.374 3.960 -0.000 0.000 0.261 91 G C -0.165 174.559 174.900 -0.294 0.000 1.197 91 G CA 0.207 45.222 45.100 -0.142 0.000 0.870 91 G HN 0.207 nan 8.290 nan 0.000 0.548 92 S N -0.074 115.370 115.700 -0.428 0.000 2.508 92 S HA 0.566 5.036 4.470 -0.000 0.000 0.284 92 S C -0.677 173.516 174.600 -0.679 0.000 1.192 92 S CA -0.733 57.247 58.200 -0.366 0.000 1.070 92 S CB 0.262 63.346 63.200 -0.194 0.000 1.004 92 S HN 0.572 nan 8.310 nan 0.000 0.493 93 H N 1.484 120.533 119.070 -0.033 0.000 2.895 93 H HA 0.421 4.977 4.556 -0.000 0.000 0.373 93 H C -0.822 174.468 175.328 -0.063 0.000 1.174 93 H CA -0.593 55.386 56.048 -0.115 0.000 1.144 93 H CB 1.758 31.455 29.762 -0.108 0.000 1.793 93 H HN 0.466 nan 8.280 nan 0.000 0.551 94 T N 2.620 117.165 114.554 -0.015 0.000 2.807 94 T HA 0.333 4.683 4.350 -0.000 0.000 0.279 94 T C -0.038 174.731 174.700 0.116 0.000 0.993 94 T CA -0.717 61.409 62.100 0.043 0.000 0.970 94 T CB 1.238 70.109 68.868 0.005 0.000 0.950 94 T HN 0.207 nan 8.240 nan 0.000 0.441 95 L N 3.741 125.099 121.223 0.224 0.000 2.318 95 L HA 0.448 4.788 4.340 -0.000 0.000 0.277 95 L C -0.595 176.438 176.870 0.271 0.000 1.008 95 L CA -0.538 54.486 54.840 0.307 0.000 0.846 95 L CB 1.348 43.602 42.059 0.323 0.000 1.220 95 L HN 0.704 nan 8.230 nan 0.000 0.423 96 Q N 2.429 122.378 119.800 0.248 0.000 2.226 96 Q HA 0.597 4.936 4.340 -0.000 0.000 0.256 96 Q C -0.773 175.317 176.000 0.150 0.000 0.962 96 Q CA -0.609 55.309 55.803 0.193 0.000 0.887 96 Q CB 2.410 31.243 28.738 0.158 0.000 1.282 96 Q HN 0.702 nan 8.270 nan 0.000 0.449 97 S N 1.235 116.974 115.700 0.066 0.000 2.536 97 S HA 0.719 5.188 4.470 -0.000 0.000 0.271 97 S C -0.785 173.813 174.600 -0.003 0.000 1.134 97 S CA -0.957 57.174 58.200 -0.116 0.000 0.897 97 S CB 1.146 64.079 63.200 -0.446 0.000 1.094 97 S HN 0.524 nan 8.310 nan 0.000 0.473 98 M N 3.021 122.602 119.600 -0.033 0.000 2.259 98 M HA 0.585 5.064 4.480 -0.000 0.000 0.304 98 M C -1.753 174.553 176.300 0.009 0.000 1.019 98 M CA -0.550 54.623 55.300 -0.212 0.000 0.922 98 M CB 1.914 34.355 32.600 -0.265 0.000 1.600 98 M HN 0.933 nan 8.290 nan 0.000 0.433 99 Y N -0.072 120.194 120.300 -0.056 0.000 2.544 99 Y HA 0.978 5.528 4.550 -0.000 0.000 0.342 99 Y C -0.365 175.655 175.900 0.200 0.000 1.062 99 Y CA -0.956 57.209 58.100 0.108 0.000 1.023 99 Y CB 1.501 40.045 38.460 0.139 0.000 1.308 99 Y HN 0.896 nan 8.280 nan 0.000 0.457 100 G N -0.388 108.652 108.800 0.399 0.000 2.333 100 G HA2 0.457 4.417 3.960 -0.000 0.000 0.288 100 G HA3 0.457 4.417 3.960 -0.000 0.000 0.288 100 G C -1.585 173.508 174.900 0.323 0.000 1.286 100 G CA -0.407 44.909 45.100 0.361 0.000 0.865 100 G HN 1.589 nan 8.290 nan 0.000 0.506 101 c N -0.917 117.833 118.600 0.250 0.000 2.898 101 c HA 0.905 5.475 4.570 -0.000 0.000 0.304 101 c C -1.383 172.815 174.090 0.180 0.000 1.237 101 c CA -1.216 55.233 56.329 0.201 0.000 1.529 101 c CB 1.748 44.325 42.510 0.112 0.000 2.021 101 c HN 0.718 nan 8.230 nan 0.000 0.474 102 D N 1.273 121.768 120.400 0.159 0.000 2.362 102 D HA 0.650 5.290 4.640 -0.000 0.000 0.247 102 D C -0.208 176.141 176.300 0.081 0.000 1.050 102 D CA -0.047 54.030 54.000 0.128 0.000 0.839 102 D CB 2.109 42.993 40.800 0.139 0.000 1.283 102 D HN 0.932 nan 8.370 nan 0.000 0.477 103 V N -1.347 118.614 119.914 0.078 0.000 2.914 103 V HA 0.951 5.071 4.120 -0.000 0.000 0.314 103 V C 0.507 176.624 176.094 0.039 0.000 1.084 103 V CA -0.866 61.467 62.300 0.054 0.000 0.963 103 V CB 1.626 33.484 31.823 0.058 0.000 1.025 103 V HN 0.488 nan 8.190 nan 0.000 0.432 104 G N 1.445 110.256 108.800 0.019 0.000 2.580 104 G HA2 0.526 4.485 3.960 -0.000 0.000 0.278 104 G HA3 0.526 4.485 3.960 -0.000 0.000 0.278 104 G C -1.733 173.173 174.900 0.011 0.000 1.212 104 G CA -1.194 43.907 45.100 0.001 0.000 0.939 104 G HN 0.654 nan 8.290 nan 0.000 0.513 105 P HA -0.112 nan 4.420 nan 0.000 0.217 105 P C 1.256 178.572 177.300 0.028 0.000 1.148 105 P CA 1.577 64.682 63.100 0.008 0.000 0.828 105 P CB 0.185 31.879 31.700 -0.011 0.000 0.783 106 D N -2.282 118.126 120.400 0.013 0.000 2.340 106 D HA 0.040 4.679 4.640 -0.000 0.000 0.220 106 D C 1.354 177.657 176.300 0.005 0.000 1.039 106 D CA 0.835 54.839 54.000 0.006 0.000 0.866 106 D CB -0.725 40.074 40.800 -0.003 0.000 0.913 106 D HN 0.230 nan 8.370 nan 0.000 0.523 107 G N 0.784 109.594 108.800 0.017 0.000 2.157 107 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.248 107 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.248 107 G C 0.196 175.093 174.900 -0.005 0.000 0.979 107 G CA -0.157 44.948 45.100 0.008 0.000 0.650 107 G HN 0.411 nan 8.290 nan 0.000 0.529 108 R N -0.523 119.975 120.500 -0.004 0.000 2.457 108 R HA 0.532 4.872 4.340 -0.000 0.000 0.284 108 R C 0.399 176.696 176.300 -0.005 0.000 1.024 108 R CA -0.977 55.116 56.100 -0.011 0.000 1.025 108 R CB 1.206 31.498 30.300 -0.014 0.000 1.063 108 R HN 0.237 nan 8.270 nan 0.000 0.493 109 L N 3.800 125.016 121.223 -0.011 0.000 2.615 109 L HA -0.070 4.270 4.340 -0.000 0.000 0.271 109 L C 0.523 177.390 176.870 -0.005 0.000 1.183 109 L CA 0.877 55.713 54.840 -0.006 0.000 0.933 109 L CB 0.195 42.244 42.059 -0.017 0.000 1.199 109 L HN 0.691 nan 8.230 nan 0.000 0.487 110 L N 4.831 126.058 121.223 0.006 0.000 2.221 110 L HA 0.231 4.571 4.340 -0.000 0.000 0.202 110 L C 0.689 177.552 176.870 -0.012 0.000 1.074 110 L CA 0.344 55.185 54.840 0.002 0.000 0.795 110 L CB -0.179 41.889 42.059 0.015 0.000 0.960 110 L HN 0.833 nan 8.230 nan 0.000 0.458 111 R N -0.964 119.530 120.500 -0.009 0.000 2.833 111 R HA 0.461 4.801 4.340 -0.000 0.000 0.259 111 R C -1.029 175.232 176.300 -0.065 0.000 1.047 111 R CA -0.427 55.633 56.100 -0.067 0.000 0.916 111 R CB 0.358 30.583 30.300 -0.126 0.000 1.259 111 R HN -0.092 nan 8.270 nan 0.000 0.482 112 G N 1.169 109.897 108.800 -0.119 0.000 2.461 112 G HA2 0.638 4.597 3.960 -0.000 0.000 0.329 112 G HA3 0.638 4.597 3.960 -0.000 0.000 0.329 112 G C -1.091 173.694 174.900 -0.192 0.000 1.170 112 G CA -0.515 44.563 45.100 -0.036 0.000 0.935 112 G HN 0.576 nan 8.290 nan 0.000 0.492 113 H N 0.015 119.154 119.070 0.116 0.000 2.894 113 H HA 0.393 4.949 4.556 -0.000 0.000 0.367 113 H C -1.243 174.201 175.328 0.194 0.000 1.144 113 H CA -0.688 55.436 56.048 0.127 0.000 1.180 113 H CB 2.699 32.522 29.762 0.102 0.000 1.758 113 H HN 0.509 nan 8.280 nan 0.000 0.541 114 N N 2.412 121.311 118.700 0.333 0.000 3.112 114 N HA 0.024 4.763 4.740 -0.000 0.000 0.231 114 N C -1.479 174.277 175.510 0.411 0.000 1.385 114 N CA -0.335 52.926 53.050 0.352 0.000 0.790 114 N CB 1.106 39.785 38.487 0.320 0.000 1.563 114 N HN 0.729 nan 8.380 nan 0.000 0.613 115 Q N 1.010 121.008 119.800 0.329 0.000 2.484 115 Q HA 0.611 4.951 4.340 -0.000 0.000 0.285 115 Q C -1.343 174.821 176.000 0.272 0.000 1.097 115 Q CA -0.798 55.242 55.803 0.396 0.000 0.802 115 Q CB 2.130 31.061 28.738 0.321 0.000 1.444 115 Q HN 0.288 nan 8.270 nan 0.000 0.429 116 Y N -0.796 119.715 120.300 0.352 0.000 2.545 116 Y HA 0.791 5.341 4.550 -0.000 0.000 0.348 116 Y C -0.842 175.252 175.900 0.323 0.000 1.002 116 Y CA -0.769 57.532 58.100 0.335 0.000 1.039 116 Y CB 2.877 41.557 38.460 0.367 0.000 1.271 116 Y HN 0.898 nan 8.280 nan 0.000 0.467 117 A N 1.584 124.664 122.820 0.435 0.000 2.455 117 A HA 0.645 4.965 4.320 -0.000 0.000 0.300 117 A C -2.507 175.278 177.584 0.335 0.000 1.040 117 A CA -0.639 51.610 52.037 0.353 0.000 0.697 117 A CB 0.953 20.097 19.000 0.240 0.000 1.265 117 A HN 0.627 nan 8.150 nan 0.000 0.407 118 Y N 1.934 122.323 120.300 0.148 0.000 2.328 118 Y HA 0.437 4.987 4.550 -0.001 0.000 0.333 118 Y C -0.125 175.793 175.900 0.030 0.000 0.958 118 Y CA -0.775 57.349 58.100 0.040 0.000 1.167 118 Y CB 0.956 39.381 38.460 -0.059 0.000 1.151 118 Y HN 0.884 nan 8.280 nan 0.000 0.470 119 D N 4.477 124.664 120.400 -0.355 0.000 2.751 119 D HA -0.190 4.450 4.640 -0.000 0.000 0.233 119 D C 1.163 177.406 176.300 -0.095 0.000 1.149 119 D CA 1.857 55.688 54.000 -0.282 0.000 0.682 119 D CB -1.215 39.340 40.800 -0.408 0.000 1.068 119 D HN 1.234 nan 8.370 nan 0.000 0.429 120 G N -0.780 108.014 108.800 -0.011 0.000 2.159 120 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.256 120 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.256 120 G C 0.216 175.155 174.900 0.066 0.000 0.977 120 G CA 0.710 45.829 45.100 0.033 0.000 0.652 120 G HN 0.484 nan 8.290 nan 0.000 0.531 121 K N 0.910 121.368 120.400 0.097 0.000 2.292 121 K HA 0.343 4.663 4.320 -0.000 0.000 0.257 121 K C -0.591 176.135 176.600 0.210 0.000 0.940 121 K CA -0.975 55.390 56.287 0.131 0.000 0.811 121 K CB 1.487 34.055 32.500 0.114 0.000 1.120 121 K HN 0.139 nan 8.250 nan 0.000 0.428 122 D N 1.742 122.259 120.400 0.195 0.000 2.525 122 D HA -0.107 4.532 4.640 -0.000 0.000 0.235 122 D C -0.018 176.461 176.300 0.299 0.000 1.137 122 D CA 1.048 55.192 54.000 0.239 0.000 0.868 122 D CB 0.661 41.569 40.800 0.180 0.000 1.180 122 D HN 0.564 nan 8.370 nan 0.000 0.465 123 Y N 2.773 123.201 120.300 0.213 0.000 2.697 123 Y HA 0.358 4.908 4.550 -0.000 0.000 0.268 123 Y C 0.120 176.103 175.900 0.138 0.000 1.092 123 Y CA 0.049 58.263 58.100 0.190 0.000 1.304 123 Y CB 0.843 39.438 38.460 0.225 0.000 1.446 123 Y HN 0.391 nan 8.280 nan 0.000 0.491 124 I N 0.669 121.392 120.570 0.256 0.000 2.913 124 I HA 0.659 4.829 4.170 -0.000 0.000 0.302 124 I C -1.921 174.457 176.117 0.435 0.000 1.246 124 I CA -1.049 60.353 61.300 0.169 0.000 1.010 124 I CB 2.188 40.163 38.000 -0.041 0.000 1.259 124 I HN 0.150 nan 8.210 nan 0.000 0.434 125 A N 5.784 128.880 122.820 0.461 0.000 2.488 125 A HA 0.609 4.928 4.320 -0.000 0.000 0.298 125 A C -1.798 176.090 177.584 0.506 0.000 1.044 125 A CA -0.495 51.837 52.037 0.491 0.000 0.693 125 A CB 1.663 20.853 19.000 0.317 0.000 1.272 125 A HN 0.607 nan 8.150 nan 0.000 0.402 126 L N 2.154 123.619 121.223 0.403 0.000 2.410 126 L HA 0.304 4.644 4.340 -0.000 0.000 0.273 126 L C 0.064 176.906 176.870 -0.045 0.000 1.152 126 L CA 0.003 54.803 54.840 -0.066 0.000 0.855 126 L CB 0.059 41.996 42.059 -0.204 0.000 1.129 126 L HN 0.700 nan 8.230 nan 0.000 0.463 127 N N 3.107 121.727 118.700 -0.132 0.000 2.399 127 N HA -0.018 4.722 4.740 -0.000 0.000 0.250 127 N C 0.728 176.175 175.510 -0.105 0.000 1.272 127 N CA -0.067 52.939 53.050 -0.075 0.000 0.928 127 N CB 0.538 38.983 38.487 -0.070 0.000 1.158 127 N HN 0.728 nan 8.380 nan 0.000 0.463 128 E N 0.261 120.412 120.200 -0.082 0.000 2.267 128 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 128 E C 0.228 176.769 176.600 -0.099 0.000 0.998 128 E CA 1.204 57.542 56.400 -0.103 0.000 0.830 128 E CB 0.095 29.744 29.700 -0.085 0.000 0.751 128 E HN 0.554 nan 8.360 nan 0.000 0.491 129 D N 0.057 120.400 120.400 -0.095 0.000 2.348 129 D HA -0.173 4.466 4.640 -0.000 0.000 0.216 129 D C 1.071 177.303 176.300 -0.113 0.000 0.970 129 D CA 0.397 54.342 54.000 -0.091 0.000 0.889 129 D CB -0.345 40.407 40.800 -0.079 0.000 0.912 129 D HN 0.357 nan 8.370 nan 0.000 0.524 130 L N -1.341 119.791 121.223 -0.152 0.000 4.040 130 L HA -0.287 4.053 4.340 -0.000 0.000 0.410 130 L C 1.083 177.829 176.870 -0.206 0.000 1.187 130 L CA 0.453 55.187 54.840 -0.176 0.000 0.956 130 L CB -1.307 40.688 42.059 -0.106 0.000 2.022 130 L HN 0.257 nan 8.230 nan 0.000 0.897 131 R N -1.231 119.126 120.500 -0.237 0.000 2.635 131 R HA 0.193 4.533 4.340 -0.000 0.000 0.241 131 R C 0.780 176.918 176.300 -0.270 0.000 0.941 131 R CA 0.895 56.871 56.100 -0.206 0.000 1.014 131 R CB 1.152 31.386 30.300 -0.109 0.000 1.517 131 R HN 0.458 nan 8.270 nan 0.000 0.594 132 S N -0.779 114.721 115.700 -0.334 0.000 2.709 132 S HA 0.646 5.115 4.470 -0.000 0.000 0.302 132 S C -1.228 173.112 174.600 -0.433 0.000 1.127 132 S CA -0.839 57.192 58.200 -0.282 0.000 0.905 132 S CB 1.562 64.717 63.200 -0.074 0.000 1.151 132 S HN 0.181 nan 8.310 nan 0.000 0.510 133 W N -0.176 121.168 121.300 0.074 0.000 2.781 133 W HA 0.632 5.292 4.660 -0.001 0.000 0.345 133 W C -0.721 175.826 176.519 0.046 0.000 1.085 133 W CA -0.621 56.777 57.345 0.089 0.000 1.198 133 W CB 1.975 31.506 29.460 0.118 0.000 1.423 133 W HN 0.583 nan 8.180 nan 0.000 0.532 134 T N 2.159 116.894 114.554 0.303 0.000 2.815 134 T HA 0.660 5.010 4.350 -0.000 0.000 0.289 134 T C -0.458 174.312 174.700 0.118 0.000 1.000 134 T CA -0.477 61.720 62.100 0.162 0.000 0.958 134 T CB 0.883 69.826 68.868 0.125 0.000 0.944 134 T HN 0.509 nan 8.240 nan 0.000 0.442 135 A N 2.007 124.837 122.820 0.017 0.000 2.305 135 A HA 0.784 5.104 4.320 -0.000 0.000 0.322 135 A C 1.272 178.797 177.584 -0.098 0.000 1.187 135 A CA -0.597 51.369 52.037 -0.119 0.000 0.825 135 A CB 0.663 19.538 19.000 -0.208 0.000 1.164 135 A HN 0.949 nan 8.150 nan 0.000 0.498 136 A N 1.815 124.561 122.820 -0.123 0.000 2.067 136 A HA 0.339 4.658 4.320 -0.000 0.000 0.217 136 A C 0.576 178.137 177.584 -0.039 0.000 1.156 136 A CA 1.675 53.688 52.037 -0.040 0.000 0.683 136 A CB -0.376 18.640 19.000 0.027 0.000 0.808 136 A HN 0.963 nan 8.150 nan 0.000 0.455 137 D N -4.910 115.428 120.400 -0.105 0.000 2.768 137 D HA 0.221 4.861 4.640 -0.000 0.000 0.327 137 D C 0.618 176.820 176.300 -0.163 0.000 1.302 137 D CA 0.274 54.230 54.000 -0.074 0.000 0.897 137 D CB -0.226 40.593 40.800 0.032 0.000 1.420 137 D HN -0.046 nan 8.370 nan 0.000 0.494 138 T N -3.004 111.464 114.554 -0.145 0.000 2.881 138 T HA 0.004 4.354 4.350 -0.000 0.000 0.270 138 T C 1.815 176.319 174.700 -0.326 0.000 1.068 138 T CA 1.360 63.339 62.100 -0.202 0.000 1.131 138 T CB -0.582 68.197 68.868 -0.149 0.000 0.871 138 T HN 0.575 nan 8.240 nan 0.000 0.479 139 A N 1.936 124.527 122.820 -0.382 0.000 1.872 139 A HA 0.440 4.760 4.320 -0.000 0.000 0.214 139 A C 2.840 180.086 177.584 -0.564 0.000 1.187 139 A CA 1.524 53.226 52.037 -0.557 0.000 0.614 139 A CB -1.395 17.129 19.000 -0.794 0.000 0.826 139 A HN 0.686 nan 8.150 nan 0.000 0.442 140 A N -0.557 121.903 122.820 -0.600 0.000 1.978 140 A HA -0.233 4.086 4.320 -0.000 0.000 0.220 140 A C 2.057 179.275 177.584 -0.610 0.000 1.170 140 A CA 1.711 53.195 52.037 -0.923 0.000 0.636 140 A CB -0.613 17.762 19.000 -1.042 0.000 0.810 140 A HN 0.664 nan 8.150 nan 0.000 0.448 141 Q N -0.664 118.866 119.800 -0.450 0.000 2.234 141 Q HA -0.135 4.205 4.340 -0.000 0.000 0.206 141 Q C 1.822 177.579 176.000 -0.404 0.000 0.980 141 Q CA 1.087 56.679 55.803 -0.353 0.000 0.869 141 Q CB -0.246 28.340 28.738 -0.253 0.000 0.912 141 Q HN 0.627 nan 8.270 nan 0.000 0.436 142 I N 0.215 120.466 120.570 -0.532 0.000 2.202 142 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 142 I C 2.082 177.864 176.117 -0.558 0.000 1.091 142 I CA 1.452 62.404 61.300 -0.579 0.000 1.368 142 I CB -1.426 36.011 38.000 -0.939 0.000 1.058 142 I HN 0.185 nan 8.210 nan 0.000 0.410 143 T N 0.496 114.663 114.554 -0.646 0.000 2.746 143 T HA -0.248 4.101 4.350 -0.000 0.000 0.267 143 T C 1.860 176.006 174.700 -0.922 0.000 1.039 143 T CA 1.521 63.131 62.100 -0.816 0.000 1.142 143 T CB -0.268 68.076 68.868 -0.873 0.000 0.866 143 T HN 0.374 nan 8.240 nan 0.000 0.444 144 Q N 0.916 120.299 119.800 -0.694 0.000 2.061 144 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 144 Q C 2.471 178.285 176.000 -0.309 0.000 0.984 144 Q CA 1.493 56.983 55.803 -0.523 0.000 0.846 144 Q CB -0.060 28.504 28.738 -0.291 0.000 0.902 144 Q HN 0.465 nan 8.270 nan 0.000 0.421 145 R N 0.116 120.461 120.500 -0.258 0.000 2.083 145 R HA -0.146 4.193 4.340 -0.000 0.000 0.237 145 R C 2.393 178.630 176.300 -0.104 0.000 1.137 145 R CA 1.883 57.894 56.100 -0.148 0.000 0.951 145 R CB -0.154 30.053 30.300 -0.155 0.000 0.851 145 R HN 0.234 nan 8.270 nan 0.000 0.434 146 K N -0.695 119.607 120.400 -0.163 0.000 2.097 146 K HA -0.141 4.178 4.320 -0.000 0.000 0.205 146 K C 1.848 178.524 176.600 0.126 0.000 1.050 146 K CA 1.087 57.344 56.287 -0.050 0.000 0.938 146 K CB -0.048 32.398 32.500 -0.090 0.000 0.718 146 K HN 0.207 nan 8.250 nan 0.000 0.442 147 W N 1.951 123.123 121.300 -0.214 0.000 2.381 147 W HA -0.044 4.615 4.660 -0.000 0.000 0.301 147 W C 1.807 178.323 176.519 -0.005 0.000 1.205 147 W CA 0.534 57.759 57.345 -0.201 0.000 1.285 147 W CB -0.711 28.391 29.460 -0.597 0.000 1.133 147 W HN 0.173 nan 8.180 nan 0.000 0.521 148 E N -0.080 120.256 120.200 0.225 0.000 2.077 148 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 148 E C 2.330 179.014 176.600 0.140 0.000 0.989 148 E CA 1.574 58.108 56.400 0.222 0.000 0.800 148 E CB -0.432 29.366 29.700 0.164 0.000 0.746 148 E HN 0.109 nan 8.360 nan 0.000 0.452 149 A N 1.153 124.030 122.820 0.095 0.000 1.933 149 A HA -0.071 4.248 4.320 -0.000 0.000 0.218 149 A C 2.254 179.878 177.584 0.066 0.000 1.175 149 A CA 1.653 53.728 52.037 0.063 0.000 0.628 149 A CB -0.398 18.623 19.000 0.036 0.000 0.814 149 A HN 0.280 nan 8.150 nan 0.000 0.444 150 A N -1.835 121.036 122.820 0.085 0.000 2.251 150 A HA 0.332 4.652 4.320 -0.000 0.000 0.209 150 A C 1.030 178.647 177.584 0.056 0.000 1.187 150 A CA 0.399 52.473 52.037 0.062 0.000 0.823 150 A CB -0.247 18.791 19.000 0.062 0.000 0.846 150 A HN 0.467 nan 8.150 nan 0.000 0.486 151 R N -1.539 119.015 120.500 0.091 0.000 3.261 151 R HA -0.145 4.195 4.340 -0.000 0.000 0.257 151 R C 0.510 176.850 176.300 0.067 0.000 1.014 151 R CA 0.402 56.555 56.100 0.089 0.000 0.681 151 R CB -2.330 28.001 30.300 0.052 0.000 1.155 151 R HN 0.312 nan 8.270 nan 0.000 0.424 152 V N -0.279 119.690 119.914 0.090 0.000 2.407 152 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 152 V C 2.566 178.712 176.094 0.086 0.000 1.041 152 V CA 2.213 64.506 62.300 -0.011 0.000 1.040 152 V CB -0.326 31.313 31.823 -0.306 0.000 0.671 152 V HN 0.709 nan 8.190 nan 0.000 0.455 153 A N -0.246 122.731 122.820 0.262 0.000 1.997 153 A HA -0.320 4.000 4.320 -0.000 0.000 0.221 153 A C 2.107 179.676 177.584 -0.025 0.000 1.172 153 A CA 2.286 54.344 52.037 0.035 0.000 0.645 153 A CB -0.520 18.403 19.000 -0.129 0.000 0.813 153 A HN 0.622 nan 8.150 nan 0.000 0.454 154 E N -0.885 119.321 120.200 0.010 0.000 2.150 154 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 154 E C 2.314 178.913 176.600 -0.001 0.000 0.985 154 E CA 1.136 57.535 56.400 -0.002 0.000 0.814 154 E CB -0.013 29.691 29.700 0.008 0.000 0.752 154 E HN 0.573 nan 8.360 nan 0.000 0.466 155 Q N 0.382 120.177 119.800 -0.007 0.000 2.062 155 Q HA -0.110 4.230 4.340 -0.000 0.000 0.196 155 Q C 1.609 177.616 176.000 0.012 0.000 0.967 155 Q CA 1.038 56.834 55.803 -0.012 0.000 0.832 155 Q CB -0.134 28.571 28.738 -0.055 0.000 0.899 155 Q HN 0.281 nan 8.270 nan 0.000 0.442 156 D N 0.562 120.959 120.400 -0.006 0.000 2.117 156 D HA -0.155 4.484 4.640 -0.000 0.000 0.197 156 D C 1.892 178.248 176.300 0.093 0.000 0.987 156 D CA 0.951 54.973 54.000 0.036 0.000 0.829 156 D CB -0.204 40.599 40.800 0.006 0.000 0.961 156 D HN 0.178 nan 8.370 nan 0.000 0.460 157 R N 0.725 121.239 120.500 0.024 0.000 2.073 157 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 157 R C 2.085 178.406 176.300 0.035 0.000 1.134 157 R CA 1.499 57.606 56.100 0.012 0.000 0.952 157 R CB -0.196 30.085 30.300 -0.031 0.000 0.850 157 R HN 0.111 nan 8.270 nan 0.000 0.433 158 A N 0.059 122.905 122.820 0.044 0.000 1.940 158 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 158 A C 1.988 179.617 177.584 0.075 0.000 1.176 158 A CA 1.405 53.467 52.037 0.043 0.000 0.631 158 A CB -0.773 18.251 19.000 0.039 0.000 0.814 158 A HN 0.665 nan 8.150 nan 0.000 0.446 159 Y N 0.271 120.579 120.300 0.012 0.000 2.153 159 Y HA -0.032 4.517 4.550 -0.001 0.000 0.289 159 Y C 1.885 177.830 175.900 0.075 0.000 1.127 159 Y CA 1.683 59.812 58.100 0.048 0.000 1.131 159 Y CB -0.332 38.155 38.460 0.046 0.000 0.995 159 Y HN 0.165 nan 8.280 nan 0.000 0.505 160 L N 0.202 121.472 121.223 0.078 0.000 2.191 160 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 160 L C 2.022 178.856 176.870 -0.059 0.000 1.103 160 L CA 1.674 56.519 54.840 0.007 0.000 0.769 160 L CB -0.371 41.769 42.059 0.134 0.000 0.908 160 L HN 0.361 nan 8.230 nan 0.000 0.438 161 E N -1.048 119.121 120.200 -0.052 0.000 2.307 161 E HA 0.028 4.378 4.350 -0.000 0.000 0.195 161 E C 1.773 178.326 176.600 -0.078 0.000 0.975 161 E CA 0.479 56.847 56.400 -0.054 0.000 0.878 161 E CB 0.354 30.032 29.700 -0.036 0.000 0.845 161 E HN 0.484 nan 8.360 nan 0.000 0.488 162 G N 0.340 109.081 108.800 -0.098 0.000 2.534 162 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.224 162 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.224 162 G C 1.390 176.192 174.900 -0.164 0.000 1.822 162 G CA 0.470 45.506 45.100 -0.107 0.000 0.805 162 G HN 0.037 nan 8.290 nan 0.000 0.649 163 T N 0.552 115.008 114.554 -0.164 0.000 2.685 163 T HA -0.274 4.076 4.350 -0.000 0.000 0.268 163 T C 2.287 176.859 174.700 -0.213 0.000 1.034 163 T CA 1.656 63.653 62.100 -0.171 0.000 1.149 163 T CB -0.701 68.194 68.868 0.046 0.000 0.860 163 T HN 0.367 nan 8.240 nan 0.000 0.449 164 c N 1.034 119.357 118.600 -0.463 0.000 2.446 164 c HA -0.001 4.569 4.570 -0.000 0.000 0.277 164 c C 2.771 176.815 174.090 -0.076 0.000 1.275 164 c CA 0.447 56.599 56.329 -0.294 0.000 1.727 164 c CB -1.232 40.997 42.510 -0.468 0.000 2.010 164 c HN 0.405 nan 8.230 nan 0.000 0.486 165 V N 0.689 120.531 119.914 -0.121 0.000 2.453 165 V HA -0.138 3.982 4.120 -0.000 0.000 0.247 165 V C 2.392 178.410 176.094 -0.127 0.000 1.048 165 V CA 2.134 64.384 62.300 -0.083 0.000 1.049 165 V CB -0.721 31.058 31.823 -0.074 0.000 0.672 165 V HN 0.590 nan 8.190 nan 0.000 0.457 166 E N -0.968 119.112 120.200 -0.200 0.000 2.077 166 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 166 E C 2.064 178.430 176.600 -0.390 0.000 0.989 166 E CA 1.677 57.895 56.400 -0.304 0.000 0.800 166 E CB -0.206 29.259 29.700 -0.392 0.000 0.746 166 E HN 0.701 nan 8.360 nan 0.000 0.452 167 W N 0.768 121.913 121.300 -0.259 0.000 2.355 167 W HA -0.170 4.490 4.660 -0.001 0.000 0.309 167 W C 2.269 178.337 176.519 -0.752 0.000 1.206 167 W CA 0.033 57.063 57.345 -0.524 0.000 1.284 167 W CB -0.351 28.905 29.460 -0.340 0.000 1.145 167 W HN 0.127 nan 8.180 nan 0.000 0.502 168 L N 1.157 122.293 121.223 -0.145 0.000 2.042 168 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 168 L C 2.281 179.065 176.870 -0.143 0.000 1.076 168 L CA 1.905 56.691 54.840 -0.089 0.000 0.749 168 L CB -0.890 41.184 42.059 0.024 0.000 0.893 168 L HN -0.049 nan 8.230 nan 0.000 0.432 169 R N -0.936 119.475 120.500 -0.149 0.000 2.092 169 R HA -0.161 4.179 4.340 -0.000 0.000 0.231 169 R C 2.442 178.650 176.300 -0.153 0.000 1.119 169 R CA 1.533 57.551 56.100 -0.137 0.000 0.970 169 R CB -0.379 29.847 30.300 -0.123 0.000 0.864 169 R HN 0.417 nan 8.270 nan 0.000 0.440 170 R N 0.089 120.471 120.500 -0.197 0.000 2.066 170 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 170 R C 1.783 178.066 176.300 -0.029 0.000 1.131 170 R CA 1.472 57.495 56.100 -0.128 0.000 0.955 170 R CB -0.224 29.988 30.300 -0.147 0.000 0.851 170 R HN 0.162 nan 8.270 nan 0.000 0.432 171 Y N 1.067 121.339 120.300 -0.046 0.000 2.224 171 Y HA -0.147 4.403 4.550 -0.000 0.000 0.289 171 Y C 2.152 177.746 175.900 -0.509 0.000 1.146 171 Y CA 0.723 58.675 58.100 -0.246 0.000 1.182 171 Y CB -0.666 37.603 38.460 -0.317 0.000 0.983 171 Y HN 0.072 nan 8.280 nan 0.000 0.524 172 L N -0.425 120.648 121.223 -0.249 0.000 2.141 172 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 172 L C 2.454 179.164 176.870 -0.265 0.000 1.094 172 L CA 1.589 56.220 54.840 -0.347 0.000 0.763 172 L CB -0.341 41.524 42.059 -0.323 0.000 0.908 172 L HN 0.126 nan 8.230 nan 0.000 0.437 173 E N 0.810 120.910 120.200 -0.167 0.000 2.046 173 E HA -0.181 4.168 4.350 -0.000 0.000 0.190 173 E C 1.779 178.323 176.600 -0.093 0.000 0.982 173 E CA 1.594 57.930 56.400 -0.108 0.000 0.800 173 E CB -0.146 29.513 29.700 -0.068 0.000 0.756 173 E HN 0.406 nan 8.360 nan 0.000 0.449 174 N N -0.969 117.693 118.700 -0.064 0.000 2.289 174 N HA -0.077 4.663 4.740 -0.000 0.000 0.184 174 N C 0.856 176.336 175.510 -0.049 0.000 1.016 174 N CA 0.874 53.929 53.050 0.008 0.000 0.872 174 N CB -0.020 38.554 38.487 0.145 0.000 0.973 174 N HN 0.216 nan 8.380 nan 0.000 0.433 175 G N 0.821 109.425 108.800 -0.326 0.000 4.044 175 G HA2 0.039 3.999 3.960 -0.000 0.000 0.297 175 G HA3 0.039 3.999 3.960 -0.000 0.000 0.297 175 G C 0.895 175.577 174.900 -0.363 0.000 1.101 175 G CA -0.448 44.351 45.100 -0.501 0.000 0.884 175 G HN 0.238 nan 8.290 nan 0.000 0.538 176 K N -0.038 120.234 120.400 -0.213 0.000 2.152 176 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 176 K C 0.966 177.513 176.600 -0.088 0.000 1.048 176 K CA 1.412 57.610 56.287 -0.148 0.000 0.933 176 K CB -0.006 32.437 32.500 -0.094 0.000 0.721 176 K HN 0.020 nan 8.250 nan 0.000 0.447 177 D N 1.015 121.379 120.400 -0.060 0.000 2.264 177 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 177 D C 1.811 178.095 176.300 -0.027 0.000 0.966 177 D CA 1.895 55.881 54.000 -0.023 0.000 0.864 177 D CB 0.091 40.891 40.800 -0.001 0.000 0.933 177 D HN 0.636 nan 8.370 nan 0.000 0.499 178 T N -2.458 112.061 114.554 -0.057 0.000 3.085 178 T HA 0.155 4.504 4.350 -0.000 0.000 0.241 178 T C 2.215 176.859 174.700 -0.095 0.000 0.988 178 T CA -0.268 61.786 62.100 -0.077 0.000 1.117 178 T CB -0.424 68.415 68.868 -0.047 0.000 0.978 178 T HN 0.014 nan 8.240 nan 0.000 0.454 179 L N 1.101 122.242 121.223 -0.136 0.000 2.083 179 L HA 0.046 4.386 4.340 -0.000 0.000 0.209 179 L C 2.387 179.277 176.870 0.034 0.000 1.083 179 L CA 1.287 56.069 54.840 -0.097 0.000 0.752 179 L CB -0.504 41.348 42.059 -0.345 0.000 0.899 179 L HN 0.298 nan 8.230 nan 0.000 0.433 180 E N 0.245 120.441 120.200 -0.007 0.000 2.437 180 E HA 0.055 4.404 4.350 -0.000 0.000 0.189 180 E C 0.361 177.035 176.600 0.123 0.000 1.054 180 E CA 0.022 56.476 56.400 0.090 0.000 0.874 180 E CB 0.241 29.956 29.700 0.024 0.000 1.011 180 E HN 0.327 nan 8.360 nan 0.000 0.474 181 R N 1.041 121.615 120.500 0.124 0.000 2.387 181 R HA 0.512 4.852 4.340 -0.000 0.000 0.314 181 R C -1.136 175.306 176.300 0.237 0.000 0.958 181 R CA -0.332 55.848 56.100 0.134 0.000 0.846 181 R CB 1.267 31.610 30.300 0.073 0.000 1.147 181 R HN -0.073 nan 8.270 nan 0.000 0.447 182 A N 4.164 127.129 122.820 0.243 0.000 2.276 182 A HA 0.335 4.655 4.320 -0.000 0.000 0.316 182 A C -1.081 176.684 177.584 0.303 0.000 1.229 182 A CA -0.782 51.459 52.037 0.340 0.000 0.851 182 A CB 0.848 20.011 19.000 0.272 0.000 1.165 182 A HN 0.755 nan 8.150 nan 0.000 0.513 183 D N 4.691 125.308 120.400 0.362 0.000 2.280 183 D HA 0.388 5.028 4.640 -0.000 0.000 0.236 183 D C -2.438 173.971 176.300 0.182 0.000 1.082 183 D CA -1.030 53.117 54.000 0.243 0.000 0.834 183 D CB 1.613 42.547 40.800 0.223 0.000 1.100 183 D HN 0.326 nan 8.370 nan 0.000 0.486 184 P HA 0.204 nan 4.420 nan 0.000 0.274 184 P C -2.621 174.678 177.300 -0.002 0.000 1.237 184 P CA -1.302 61.806 63.100 0.014 0.000 0.793 184 P CB 0.350 32.095 31.700 0.075 0.000 0.977 185 P HA 0.302 nan 4.420 nan 0.000 0.281 185 P C -0.721 176.643 177.300 0.106 0.000 1.249 185 P CA -0.371 62.781 63.100 0.086 0.000 0.810 185 P CB 0.721 32.384 31.700 -0.063 0.000 1.008 186 K N 1.075 121.577 120.400 0.170 0.000 2.201 186 K HA 0.487 4.806 4.320 -0.000 0.000 0.278 186 K C 0.307 177.034 176.600 0.213 0.000 1.027 186 K CA -0.044 56.337 56.287 0.157 0.000 0.909 186 K CB 0.496 33.086 32.500 0.150 0.000 1.062 186 K HN 0.493 nan 8.250 nan 0.000 0.465 187 T N 0.329 114.999 114.554 0.193 0.000 2.907 187 T HA 0.682 5.032 4.350 -0.000 0.000 0.292 187 T C -0.785 174.099 174.700 0.306 0.000 1.043 187 T CA -0.909 61.321 62.100 0.216 0.000 1.003 187 T CB 1.354 70.281 68.868 0.100 0.000 1.084 187 T HN 0.786 nan 8.240 nan 0.000 0.483 188 H N -1.228 117.957 119.070 0.192 0.000 2.969 188 H HA 0.545 5.100 4.556 -0.000 0.000 0.304 188 H C -2.319 173.189 175.328 0.300 0.000 1.400 188 H CA -0.852 55.313 56.048 0.195 0.000 1.182 188 H CB 0.843 30.692 29.762 0.145 0.000 1.865 188 H HN 0.596 nan 8.280 nan 0.000 0.512 189 V N 2.169 122.283 119.914 0.334 0.000 2.495 189 V HA 0.450 4.570 4.120 -0.000 0.000 0.298 189 V C 0.473 176.822 176.094 0.424 0.000 1.031 189 V CA -0.077 62.435 62.300 0.354 0.000 0.871 189 V CB 1.568 33.647 31.823 0.427 0.000 0.988 189 V HN 1.023 nan 8.190 nan 0.000 0.432 190 T N 0.524 115.275 114.554 0.328 0.000 2.950 190 T HA 0.578 4.927 4.350 -0.000 0.000 0.288 190 T C -0.731 173.907 174.700 -0.102 0.000 1.035 190 T CA -0.644 61.566 62.100 0.183 0.000 1.028 190 T CB 1.925 70.916 68.868 0.204 0.000 1.109 190 T HN 0.749 nan 8.240 nan 0.000 0.514 191 H N 0.618 119.370 119.070 -0.531 0.000 2.689 191 H HA 0.352 4.907 4.556 -0.001 0.000 0.346 191 H C -1.566 173.306 175.328 -0.761 0.000 1.037 191 H CA -0.491 55.094 56.048 -0.771 0.000 1.234 191 H CB 1.178 30.118 29.762 -1.370 0.000 1.572 191 H HN 0.890 nan 8.280 nan 0.000 0.524 192 H N 5.314 123.995 119.070 -0.647 0.000 2.970 192 H HA 0.277 4.833 4.556 -0.001 0.000 0.315 192 H C -2.455 172.577 175.328 -0.493 0.000 0.992 192 H CA -1.594 54.198 56.048 -0.427 0.000 1.363 192 H CB 1.550 31.154 29.762 -0.262 0.000 1.532 192 H HN 0.475 nan 8.280 nan 0.000 0.514 193 P HA 0.010 nan 4.420 nan 0.000 0.268 193 P C 0.237 177.449 177.300 -0.147 0.000 1.208 193 P CA 0.382 63.346 63.100 -0.228 0.000 0.777 193 P CB 1.254 32.892 31.700 -0.103 0.000 0.875 194 I N -0.539 119.949 120.570 -0.137 0.000 3.812 194 I HA 0.040 4.210 4.170 -0.000 0.000 0.292 194 I C 0.846 176.918 176.117 -0.075 0.000 1.206 194 I CA 0.624 61.865 61.300 -0.098 0.000 1.370 194 I CB 0.431 38.373 38.000 -0.098 0.000 1.328 194 I HN 0.450 nan 8.210 nan 0.000 0.453 195 S N -1.420 114.222 115.700 -0.096 0.000 2.800 195 S HA 0.255 4.725 4.470 -0.000 0.000 0.293 195 S C -0.403 174.048 174.600 -0.247 0.000 1.209 195 S CA -0.672 57.444 58.200 -0.139 0.000 0.884 195 S CB 1.090 64.253 63.200 -0.063 0.000 1.244 195 S HN -0.071 nan 8.310 nan 0.000 0.540 196 D N 0.509 120.623 120.400 -0.477 0.000 2.310 196 D HA 0.065 4.705 4.640 -0.000 0.000 0.212 196 D C 1.315 177.373 176.300 -0.405 0.000 0.965 196 D CA 1.556 55.288 54.000 -0.445 0.000 0.879 196 D CB -0.368 40.138 40.800 -0.489 0.000 0.921 196 D HN 0.723 nan 8.370 nan 0.000 0.510 197 H N -0.521 118.539 119.070 -0.016 0.000 2.516 197 H HA 0.328 4.884 4.556 -0.000 0.000 0.284 197 H C 0.378 175.687 175.328 -0.032 0.000 0.999 197 H CA 0.271 56.309 56.048 -0.016 0.000 1.303 197 H CB 0.534 30.286 29.762 -0.016 0.000 1.452 197 H HN 0.028 nan 8.280 nan 0.000 0.530 198 E N 0.141 120.351 120.200 0.018 0.000 2.392 198 E HA 0.756 5.106 4.350 -0.000 0.000 0.269 198 E C -1.153 175.367 176.600 -0.133 0.000 0.924 198 E CA -1.216 55.155 56.400 -0.047 0.000 0.784 198 E CB 2.844 32.521 29.700 -0.039 0.000 1.292 198 E HN 0.239 nan 8.360 nan 0.000 0.447 199 A N 0.635 123.326 122.820 -0.216 0.000 2.594 199 A HA 0.682 5.002 4.320 -0.000 0.000 0.291 199 A C -1.030 176.311 177.584 -0.406 0.000 1.105 199 A CA -0.684 51.132 52.037 -0.369 0.000 0.694 199 A CB 1.938 20.589 19.000 -0.581 0.000 1.291 199 A HN 0.404 nan 8.150 nan 0.000 0.410 200 T N 1.543 115.838 114.554 -0.432 0.000 2.829 200 T HA 0.595 4.945 4.350 -0.000 0.000 0.282 200 T C -0.517 173.922 174.700 -0.436 0.000 0.990 200 T CA -0.124 61.752 62.100 -0.373 0.000 1.028 200 T CB 0.532 69.262 68.868 -0.230 0.000 0.951 200 T HN 0.423 nan 8.240 nan 0.000 0.460 201 L N 3.302 124.247 121.223 -0.463 0.000 2.305 201 L HA 0.606 4.946 4.340 -0.000 0.000 0.284 201 L C 0.199 176.974 176.870 -0.158 0.000 1.013 201 L CA -0.786 53.836 54.840 -0.364 0.000 0.819 201 L CB 1.595 43.293 42.059 -0.603 0.000 1.227 201 L HN 0.432 nan 8.230 nan 0.000 0.417 202 R N 2.666 123.200 120.500 0.058 0.000 2.562 202 R HA 0.543 4.883 4.340 -0.000 0.000 0.298 202 R C -1.423 174.987 176.300 0.182 0.000 0.961 202 R CA -0.420 55.708 56.100 0.046 0.000 0.881 202 R CB 1.896 32.037 30.300 -0.267 0.000 1.159 202 R HN 0.694 nan 8.270 nan 0.000 0.450 203 c N 6.117 124.818 118.600 0.168 0.000 2.322 203 c HA 0.622 5.191 4.570 -0.000 0.000 0.324 203 c C -1.167 172.848 174.090 -0.125 0.000 1.284 203 c CA -0.664 55.681 56.329 0.027 0.000 1.606 203 c CB -0.361 42.026 42.510 -0.204 0.000 2.251 203 c HN 0.895 nan 8.230 nan 0.000 0.502 204 W N 4.091 125.338 121.300 -0.089 0.000 2.512 204 W HA 0.647 5.307 4.660 -0.000 0.000 0.335 204 W C -0.007 176.539 176.519 0.046 0.000 1.088 204 W CA -0.403 56.926 57.345 -0.027 0.000 1.236 204 W CB 1.481 30.795 29.460 -0.244 0.000 1.307 204 W HN 0.932 nan 8.180 nan 0.000 0.567 205 A N 3.804 126.879 122.820 0.425 0.000 2.385 205 A HA 0.838 5.158 4.320 -0.000 0.000 0.290 205 A C -1.549 176.407 177.584 0.620 0.000 1.094 205 A CA -0.574 51.680 52.037 0.363 0.000 0.729 205 A CB 0.490 19.556 19.000 0.109 0.000 1.194 205 A HN 0.662 nan 8.150 nan 0.000 0.442 206 L N 1.256 122.784 121.223 0.509 0.000 2.388 206 L HA 0.761 5.101 4.340 -0.000 0.000 0.264 206 L C 1.174 178.220 176.870 0.294 0.000 0.998 206 L CA -0.201 54.871 54.840 0.387 0.000 0.817 206 L CB 2.197 44.425 42.059 0.281 0.000 1.338 206 L HN 1.325 nan 8.230 nan 0.000 0.414 207 G N 1.433 110.301 108.800 0.112 0.000 2.153 207 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.252 207 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.252 207 G C -0.163 174.816 174.900 0.132 0.000 0.994 207 G CA 0.521 45.666 45.100 0.074 0.000 0.698 207 G HN 0.555 nan 8.290 nan 0.000 0.521 208 F N -1.052 118.962 119.950 0.108 0.000 2.377 208 F HA 0.827 5.354 4.527 -0.000 0.000 0.328 208 F C -0.147 175.851 175.800 0.329 0.000 1.094 208 F CA -2.524 55.509 58.000 0.056 0.000 1.093 208 F CB 0.950 39.788 39.000 -0.269 0.000 1.214 208 F HN 0.176 nan 8.300 nan 0.000 0.518 209 Y N 3.528 124.081 120.300 0.422 0.000 2.442 209 Y HA 0.480 5.030 4.550 -0.000 0.000 0.330 209 Y C -2.967 173.234 175.900 0.502 0.000 1.100 209 Y CA -2.578 55.796 58.100 0.457 0.000 1.034 209 Y CB 2.270 40.920 38.460 0.318 0.000 1.285 209 Y HN 0.545 nan 8.280 nan 0.000 0.440 210 P HA 0.224 nan 4.420 nan 0.000 0.279 210 P C -0.041 177.213 177.300 -0.076 0.000 1.282 210 P CA 0.319 63.037 63.100 -0.636 0.000 0.788 210 P CB 1.245 32.576 31.700 -0.614 0.000 1.139 211 A N -0.398 122.129 122.820 -0.487 0.000 1.978 211 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 211 A C 1.166 178.723 177.584 -0.045 0.000 1.170 211 A CA 1.285 53.010 52.037 -0.519 0.000 0.636 211 A CB -1.236 17.021 19.000 -1.239 0.000 0.810 211 A HN 0.625 nan 8.150 nan 0.000 0.448 212 E N -0.234 119.893 120.200 -0.123 0.000 2.480 212 E HA 0.383 4.732 4.350 -0.000 0.000 0.258 212 E C -0.443 176.110 176.600 -0.079 0.000 0.984 212 E CA 0.506 56.840 56.400 -0.110 0.000 0.930 212 E CB -0.028 29.574 29.700 -0.163 0.000 0.936 212 E HN 0.433 nan 8.360 nan 0.000 0.466 213 I N 2.567 123.090 120.570 -0.079 0.000 2.961 213 I HA 0.325 4.495 4.170 -0.000 0.000 0.303 213 I C -1.487 174.568 176.117 -0.104 0.000 1.505 213 I CA -0.360 60.870 61.300 -0.118 0.000 0.964 213 I CB 2.205 40.022 38.000 -0.305 0.000 1.348 213 I HN 0.454 nan 8.210 nan 0.000 0.508 214 T N 5.788 120.280 114.554 -0.103 0.000 2.949 214 T HA 0.548 4.898 4.350 -0.000 0.000 0.300 214 T C -0.999 173.657 174.700 -0.074 0.000 0.988 214 T CA -0.365 61.691 62.100 -0.074 0.000 0.993 214 T CB 1.065 69.899 68.868 -0.057 0.000 0.984 214 T HN 0.278 nan 8.240 nan 0.000 0.442 215 L N 3.835 125.019 121.223 -0.066 0.000 2.341 215 L HA 0.814 5.153 4.340 -0.000 0.000 0.278 215 L C 0.273 177.114 176.870 -0.048 0.000 1.005 215 L CA -0.797 53.996 54.840 -0.078 0.000 0.818 215 L CB 1.970 43.979 42.059 -0.083 0.000 1.259 215 L HN 0.756 nan 8.230 nan 0.000 0.418 216 T N -2.335 112.182 114.554 -0.060 0.000 2.894 216 T HA 0.554 4.904 4.350 -0.000 0.000 0.309 216 T C -1.358 173.354 174.700 0.020 0.000 1.208 216 T CA -0.792 61.317 62.100 0.015 0.000 1.016 216 T CB 1.467 70.343 68.868 0.014 0.000 1.192 216 T HN 0.412 nan 8.240 nan 0.000 0.491 217 W N 0.684 122.071 121.300 0.144 0.000 2.689 217 W HA 0.642 5.301 4.660 -0.000 0.000 0.340 217 W C -0.146 176.473 176.519 0.166 0.000 1.060 217 W CA -0.604 56.863 57.345 0.203 0.000 1.218 217 W CB 2.102 31.683 29.460 0.202 0.000 1.410 217 W HN 0.664 nan 8.180 nan 0.000 0.528 218 Q N 1.986 122.093 119.800 0.511 0.000 2.347 218 Q HA 0.444 4.784 4.340 -0.000 0.000 0.271 218 Q C -0.809 175.268 176.000 0.128 0.000 1.064 218 Q CA -1.411 54.542 55.803 0.249 0.000 0.800 218 Q CB 2.890 31.728 28.738 0.167 0.000 1.304 218 Q HN 0.466 nan 8.270 nan 0.000 0.438 219 R N 1.033 121.478 120.500 -0.091 0.000 2.288 219 R HA 0.373 4.713 4.340 -0.000 0.000 0.326 219 R C -1.045 175.134 176.300 -0.202 0.000 0.959 219 R CA -0.402 55.433 56.100 -0.441 0.000 0.834 219 R CB 0.571 30.439 30.300 -0.720 0.000 1.157 219 R HN 0.487 nan 8.270 nan 0.000 0.470 220 D N 3.135 123.446 120.400 -0.149 0.000 2.800 220 D HA -0.164 4.475 4.640 -0.000 0.000 0.232 220 D C 0.860 177.149 176.300 -0.019 0.000 1.137 220 D CA 1.927 55.890 54.000 -0.061 0.000 0.718 220 D CB -1.298 39.464 40.800 -0.063 0.000 1.084 220 D HN 1.131 nan 8.370 nan 0.000 0.432 221 G N -0.677 108.130 108.800 0.011 0.000 2.179 221 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.260 221 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.260 221 G C 0.123 175.019 174.900 -0.007 0.000 0.977 221 G CA 0.577 45.690 45.100 0.022 0.000 0.641 221 G HN 0.457 nan 8.290 nan 0.000 0.533 222 E N 1.531 121.725 120.200 -0.011 0.000 2.146 222 E HA 0.495 4.844 4.350 -0.000 0.000 0.282 222 E C -0.243 176.362 176.600 0.009 0.000 0.989 222 E CA -0.644 55.749 56.400 -0.011 0.000 0.799 222 E CB 0.524 30.216 29.700 -0.014 0.000 1.088 222 E HN 0.257 nan 8.360 nan 0.000 0.397 223 D N 3.039 123.440 120.400 0.001 0.000 2.525 223 D HA -0.038 4.602 4.640 -0.000 0.000 0.235 223 D C 0.063 176.401 176.300 0.065 0.000 1.137 223 D CA 0.559 54.578 54.000 0.031 0.000 0.868 223 D CB 0.630 41.430 40.800 0.001 0.000 1.180 223 D HN 0.272 nan 8.370 nan 0.000 0.465 224 Q N 1.714 121.588 119.800 0.123 0.000 2.341 224 Q HA 0.080 4.420 4.340 -0.000 0.000 0.325 224 Q C 0.939 177.007 176.000 0.113 0.000 0.920 224 Q CA -0.082 55.796 55.803 0.126 0.000 1.065 224 Q CB 0.098 28.948 28.738 0.188 0.000 1.218 224 Q HN 0.478 nan 8.270 nan 0.000 0.434 225 T N -0.048 114.555 114.554 0.082 0.000 2.653 225 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 225 T C 1.632 176.365 174.700 0.055 0.000 1.035 225 T CA 1.250 63.389 62.100 0.066 0.000 1.154 225 T CB 0.138 69.029 68.868 0.038 0.000 0.862 225 T HN 0.231 nan 8.240 nan 0.000 0.441 226 Q N 0.905 120.732 119.800 0.045 0.000 2.291 226 Q HA -0.058 4.281 4.340 -0.000 0.000 0.205 226 Q C 1.085 177.107 176.000 0.036 0.000 0.970 226 Q CA 1.254 57.077 55.803 0.034 0.000 0.876 226 Q CB -0.247 28.507 28.738 0.026 0.000 0.935 226 Q HN 0.692 nan 8.270 nan 0.000 0.455 227 D N -1.250 119.180 120.400 0.049 0.000 2.369 227 D HA 0.035 4.675 4.640 -0.000 0.000 0.211 227 D C -0.319 176.006 176.300 0.041 0.000 1.077 227 D CA 0.144 54.168 54.000 0.040 0.000 0.842 227 D CB 0.619 41.446 40.800 0.045 0.000 0.947 227 D HN -0.104 nan 8.370 nan 0.000 0.509 228 T N 0.847 115.446 114.554 0.076 0.000 2.806 228 T HA 0.166 4.516 4.350 -0.000 0.000 0.290 228 T C -0.220 174.537 174.700 0.095 0.000 0.966 228 T CA -0.489 61.678 62.100 0.112 0.000 1.060 228 T CB 1.627 70.617 68.868 0.204 0.000 0.927 228 T HN 0.008 nan 8.240 nan 0.000 0.485 229 E N 3.086 123.353 120.200 0.112 0.000 2.146 229 E HA 0.405 4.754 4.350 -0.000 0.000 0.282 229 E C -1.282 175.374 176.600 0.094 0.000 0.989 229 E CA -0.694 55.766 56.400 0.100 0.000 0.799 229 E CB 0.591 30.382 29.700 0.151 0.000 1.088 229 E HN 0.270 nan 8.360 nan 0.000 0.397 230 L N 5.693 126.892 121.223 -0.039 0.000 2.341 230 L HA 0.361 4.701 4.340 -0.000 0.000 0.278 230 L C -0.711 175.950 176.870 -0.349 0.000 1.005 230 L CA -0.825 53.927 54.840 -0.147 0.000 0.818 230 L CB 1.801 43.818 42.059 -0.070 0.000 1.259 230 L HN 0.449 nan 8.230 nan 0.000 0.418 231 V N 0.812 120.350 119.914 -0.627 0.000 2.834 231 V HA 0.581 4.701 4.120 -0.000 0.000 0.313 231 V C 0.036 175.921 176.094 -0.349 0.000 1.060 231 V CA -0.892 61.032 62.300 -0.627 0.000 0.989 231 V CB 1.531 32.719 31.823 -1.059 0.000 1.041 231 V HN 0.867 nan 8.190 nan 0.000 0.459 232 E N 1.559 121.621 120.200 -0.230 0.000 2.360 232 E HA 0.160 4.509 4.350 -0.000 0.000 0.269 232 E C -0.180 176.375 176.600 -0.075 0.000 1.022 232 E CA -0.415 55.913 56.400 -0.121 0.000 0.887 232 E CB 0.736 30.387 29.700 -0.082 0.000 0.990 232 E HN 0.873 nan 8.360 nan 0.000 0.426 233 T N 5.389 119.941 114.554 -0.004 0.000 2.871 233 T HA 0.023 4.373 4.350 -0.000 0.000 0.296 233 T C 0.066 174.842 174.700 0.127 0.000 0.998 233 T CA 0.273 62.433 62.100 0.101 0.000 1.162 233 T CB -0.006 68.935 68.868 0.121 0.000 0.947 233 T HN 0.438 nan 8.240 nan 0.000 0.536 234 R N 3.634 124.233 120.500 0.165 0.000 2.686 234 R HA 0.554 4.894 4.340 -0.000 0.000 0.286 234 R C -3.226 173.147 176.300 0.123 0.000 0.969 234 R CA -2.494 53.691 56.100 0.142 0.000 0.898 234 R CB 1.486 31.828 30.300 0.069 0.000 1.183 234 R HN 0.275 nan 8.270 nan 0.000 0.456 235 P HA 0.087 nan 4.420 nan 0.000 0.276 235 P C -0.146 177.018 177.300 -0.226 0.000 1.230 235 P CA -0.124 62.783 63.100 -0.322 0.000 0.776 235 P CB 1.716 33.276 31.700 -0.233 0.000 0.888 236 A N 3.046 125.685 122.820 -0.302 0.000 2.030 236 A HA 0.356 4.676 4.320 -0.000 0.000 0.215 236 A C 1.632 179.133 177.584 -0.137 0.000 1.164 236 A CA 1.331 53.270 52.037 -0.162 0.000 0.697 236 A CB -1.020 17.892 19.000 -0.147 0.000 0.827 236 A HN 0.675 nan 8.150 nan 0.000 0.457 237 G N -0.060 108.630 108.800 -0.182 0.000 2.211 237 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.201 237 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.201 237 G C 0.198 175.030 174.900 -0.113 0.000 0.997 237 G CA 0.665 45.689 45.100 -0.127 0.000 0.652 237 G HN 0.741 nan 8.290 nan 0.000 0.500 238 D N -0.143 120.181 120.400 -0.126 0.000 2.424 238 D HA 0.329 4.969 4.640 -0.000 0.000 0.220 238 D C 1.314 177.557 176.300 -0.096 0.000 1.150 238 D CA 0.425 54.370 54.000 -0.092 0.000 0.831 238 D CB -0.072 40.686 40.800 -0.070 0.000 0.981 238 D HN 1.108 nan 8.370 nan 0.000 0.500 239 R N -1.551 118.868 120.500 -0.134 0.000 2.977 239 R HA -0.208 4.131 4.340 -0.000 0.000 0.441 239 R C -0.333 175.907 176.300 -0.099 0.000 0.457 239 R CA 1.440 57.488 56.100 -0.087 0.000 1.432 239 R CB -2.838 27.424 30.300 -0.063 0.000 2.015 239 R HN 0.295 nan 8.270 nan 0.000 0.316 240 T N -1.342 113.092 114.554 -0.200 0.000 2.862 240 T HA 0.715 5.064 4.350 -0.000 0.000 0.276 240 T C 0.017 174.297 174.700 -0.699 0.000 0.974 240 T CA -0.368 61.611 62.100 -0.202 0.000 0.966 240 T CB 0.912 69.733 68.868 -0.078 0.000 1.072 240 T HN 0.196 nan 8.240 nan 0.000 0.538 241 F N -0.476 119.198 119.950 -0.460 0.000 2.631 241 F HA 0.628 5.155 4.527 -0.000 0.000 0.328 241 F C 0.359 175.603 175.800 -0.926 0.000 1.067 241 F CA -0.984 56.621 58.000 -0.658 0.000 0.969 241 F CB 2.277 40.860 39.000 -0.695 0.000 1.332 241 F HN 0.616 nan 8.300 nan 0.000 0.490 242 Q N 0.637 120.296 119.800 -0.235 0.000 2.495 242 Q HA 0.679 5.018 4.340 -0.000 0.000 0.287 242 Q C -1.540 174.684 176.000 0.374 0.000 1.078 242 Q CA -1.362 54.526 55.803 0.143 0.000 0.793 242 Q CB 3.895 32.772 28.738 0.231 0.000 1.459 242 Q HN 0.533 nan 8.270 nan 0.000 0.422 243 K N 0.995 121.680 120.400 0.475 0.000 2.639 243 K HA 0.405 4.725 4.320 -0.000 0.000 0.279 243 K C -2.068 174.646 176.600 0.190 0.000 0.976 243 K CA -0.554 55.880 56.287 0.245 0.000 0.861 243 K CB 1.793 34.458 32.500 0.274 0.000 1.436 243 K HN 0.778 nan 8.250 nan 0.000 0.400 244 W N 0.830 122.053 121.300 -0.129 0.000 3.083 244 W HA 0.821 5.480 4.660 -0.001 0.000 0.333 244 W C -1.883 174.527 176.519 -0.183 0.000 1.217 244 W CA -1.080 56.067 57.345 -0.330 0.000 1.170 244 W CB 1.382 30.308 29.460 -0.890 0.000 1.437 244 W HN 0.686 nan 8.180 nan 0.000 0.557 245 A N 1.241 124.277 122.820 0.360 0.000 2.393 245 A HA 0.900 5.220 4.320 -0.000 0.000 0.306 245 A C -1.353 176.586 177.584 0.592 0.000 1.050 245 A CA -0.470 51.815 52.037 0.414 0.000 0.724 245 A CB 1.409 20.575 19.000 0.278 0.000 1.248 245 A HN 1.327 nan 8.150 nan 0.000 0.424 246 A N 0.715 123.813 122.820 0.463 0.000 2.469 246 A HA 0.892 5.212 4.320 -0.000 0.000 0.299 246 A C -1.204 176.326 177.584 -0.090 0.000 1.098 246 A CA -0.638 51.499 52.037 0.165 0.000 0.737 246 A CB 1.757 20.776 19.000 0.031 0.000 1.312 246 A HN 2.128 nan 8.150 nan 0.000 0.414 247 V N 1.425 121.081 119.914 -0.430 0.000 2.851 247 V HA 0.568 4.688 4.120 -0.000 0.000 0.307 247 V C -1.256 174.544 176.094 -0.489 0.000 1.129 247 V CA -0.463 61.550 62.300 -0.478 0.000 0.932 247 V CB 2.154 33.530 31.823 -0.746 0.000 1.024 247 V HN 0.860 nan 8.190 nan 0.000 0.426 248 V N 7.016 126.732 119.914 -0.330 0.000 2.406 248 V HA 0.568 4.687 4.120 -0.000 0.000 0.272 248 V C 0.086 175.984 176.094 -0.327 0.000 1.043 248 V CA 0.047 62.170 62.300 -0.295 0.000 0.915 248 V CB 1.387 33.108 31.823 -0.169 0.000 0.988 248 V HN 0.907 nan 8.190 nan 0.000 0.466 249 V N 4.101 123.777 119.914 -0.396 0.000 2.960 249 V HA 0.788 4.908 4.120 -0.000 0.000 0.315 249 V C -2.874 173.132 176.094 -0.148 0.000 1.087 249 V CA -2.911 59.176 62.300 -0.355 0.000 0.982 249 V CB 2.177 33.549 31.823 -0.753 0.000 1.039 249 V HN 0.638 nan 8.190 nan 0.000 0.437 250 P HA 0.316 nan 4.420 nan 0.000 0.275 250 P C -0.276 177.043 177.300 0.033 0.000 1.228 250 P CA 0.080 63.194 63.100 0.023 0.000 0.786 250 P CB 0.718 32.456 31.700 0.063 0.000 0.927 251 S N 1.730 117.452 115.700 0.037 0.000 2.544 251 S HA 0.326 4.796 4.470 -0.000 0.000 0.290 251 S C 1.507 176.156 174.600 0.082 0.000 1.276 251 S CA 1.281 59.514 58.200 0.054 0.000 1.075 251 S CB -0.756 62.467 63.200 0.037 0.000 0.849 251 S HN 0.892 nan 8.310 nan 0.000 0.494 252 G N 3.302 112.169 108.800 0.111 0.000 2.213 252 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.236 252 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.236 252 G C 0.260 175.241 174.900 0.134 0.000 0.991 252 G CA 0.123 45.293 45.100 0.116 0.000 0.629 252 G HN 0.672 nan 8.290 nan 0.000 0.517 253 E N 0.150 120.442 120.200 0.153 0.000 2.501 253 E HA 0.264 4.613 4.350 -0.000 0.000 0.200 253 E C 1.474 178.253 176.600 0.298 0.000 1.016 253 E CA 0.026 56.545 56.400 0.199 0.000 0.921 253 E CB 0.251 30.075 29.700 0.207 0.000 1.034 253 E HN 0.490 nan 8.360 nan 0.000 0.468 254 E N 1.057 121.416 120.200 0.266 0.000 2.160 254 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 254 E C 1.709 178.549 176.600 0.401 0.000 0.991 254 E CA 0.988 57.580 56.400 0.320 0.000 0.810 254 E CB 0.066 30.003 29.700 0.396 0.000 0.742 254 E HN 0.113 nan 8.360 nan 0.000 0.466 255 Q N -0.056 119.926 119.800 0.303 0.000 2.436 255 Q HA -0.023 4.317 4.340 -0.000 0.000 0.209 255 Q C 1.386 177.511 176.000 0.208 0.000 0.965 255 Q CA 0.718 56.664 55.803 0.238 0.000 0.910 255 Q CB 0.015 28.841 28.738 0.147 0.000 0.980 255 Q HN 0.295 nan 8.270 nan 0.000 0.491 256 R N -0.675 119.949 120.500 0.206 0.000 2.313 256 R HA 0.040 4.379 4.340 -0.000 0.000 0.199 256 R C -0.232 176.021 176.300 -0.079 0.000 0.958 256 R CA 0.165 56.288 56.100 0.039 0.000 1.047 256 R CB 0.275 30.543 30.300 -0.053 0.000 0.955 256 R HN 0.112 nan 8.270 nan 0.000 0.481 257 Y N -0.179 120.239 120.300 0.196 0.000 2.429 257 Y HA 0.293 4.843 4.550 -0.000 0.000 0.342 257 Y C 0.416 176.586 175.900 0.450 0.000 1.004 257 Y CA -0.925 57.362 58.100 0.312 0.000 1.075 257 Y CB 2.100 40.674 38.460 0.190 0.000 1.214 257 Y HN -0.138 nan 8.280 nan 0.000 0.455 258 T N -1.020 113.896 114.554 0.604 0.000 2.912 258 T HA 0.487 4.837 4.350 -0.000 0.000 0.299 258 T C -1.132 173.601 174.700 0.054 0.000 1.052 258 T CA -0.826 61.444 62.100 0.284 0.000 0.996 258 T CB 1.066 69.993 68.868 0.097 0.000 1.070 258 T HN 0.802 nan 8.240 nan 0.000 0.465 259 c N 3.860 122.169 118.600 -0.484 0.000 2.376 259 c HA 0.679 5.249 4.570 -0.000 0.000 0.335 259 c C -0.442 173.315 174.090 -0.556 0.000 1.229 259 c CA -0.295 55.560 56.329 -0.790 0.000 1.867 259 c CB -0.447 41.343 42.510 -1.199 0.000 2.319 259 c HN 1.018 nan 8.230 nan 0.000 0.515 260 H N 3.838 122.744 119.070 -0.273 0.000 2.529 260 H HA 0.587 5.143 4.556 -0.000 0.000 0.348 260 H C -0.959 174.282 175.328 -0.146 0.000 1.079 260 H CA -0.472 55.486 56.048 -0.149 0.000 1.198 260 H CB 1.885 31.593 29.762 -0.089 0.000 1.521 260 H HN 0.517 nan 8.280 nan 0.000 0.514 261 V N 3.389 123.285 119.914 -0.031 0.000 2.540 261 V HA 0.258 4.377 4.120 -0.000 0.000 0.302 261 V C -0.417 175.663 176.094 -0.023 0.000 1.035 261 V CA -0.817 61.451 62.300 -0.053 0.000 0.873 261 V CB 2.084 33.860 31.823 -0.078 0.000 0.992 261 V HN 0.739 nan 8.190 nan 0.000 0.428 262 Q N 2.863 122.644 119.800 -0.032 0.000 2.337 262 Q HA 0.696 5.036 4.340 -0.000 0.000 0.270 262 Q C -1.347 174.647 176.000 -0.010 0.000 1.043 262 Q CA -0.713 55.080 55.803 -0.018 0.000 0.794 262 Q CB 2.958 31.677 28.738 -0.032 0.000 1.281 262 Q HN 0.904 nan 8.270 nan 0.000 0.446 263 H N -0.174 118.842 119.070 -0.089 0.000 3.046 263 H HA 0.072 4.627 4.556 -0.000 0.000 0.363 263 H C -0.001 175.302 175.328 -0.042 0.000 1.203 263 H CA -0.448 55.541 56.048 -0.097 0.000 1.169 263 H CB 1.478 31.158 29.762 -0.136 0.000 1.851 263 H HN 0.750 nan 8.280 nan 0.000 0.546 264 E N 1.791 121.678 120.200 -0.522 0.000 2.409 264 E HA -0.022 4.328 4.350 -0.000 0.000 0.198 264 E C 1.117 177.725 176.600 0.013 0.000 1.024 264 E CA 1.034 57.306 56.400 -0.213 0.000 0.861 264 E CB 0.108 29.666 29.700 -0.238 0.000 0.788 264 E HN 0.617 nan 8.360 nan 0.000 0.521 265 G N 0.896 109.865 108.800 0.281 0.000 3.042 265 G HA2 0.160 4.120 3.960 -0.000 0.000 0.212 265 G HA3 0.160 4.120 3.960 -0.000 0.000 0.212 265 G C 0.309 175.326 174.900 0.194 0.000 1.166 265 G CA -0.367 44.910 45.100 0.295 0.000 0.767 265 G HN 0.092 nan 8.290 nan 0.000 0.546 266 L N 1.528 122.850 121.223 0.165 0.000 2.282 266 L HA 0.292 4.631 4.340 -0.000 0.000 0.288 266 L C -0.826 176.079 176.870 0.058 0.000 1.033 266 L CA -1.852 53.046 54.840 0.096 0.000 0.807 266 L CB 2.264 44.374 42.059 0.084 0.000 1.209 266 L HN -0.037 nan 8.230 nan 0.000 0.423 267 P HA -0.088 nan 4.420 nan 0.000 0.216 267 P C -0.205 177.108 177.300 0.022 0.000 1.153 267 P CA 1.229 64.348 63.100 0.031 0.000 0.848 267 P CB 0.468 32.185 31.700 0.029 0.000 0.787 268 K N 0.058 120.472 120.400 0.023 0.000 2.422 268 K HA 0.430 4.750 4.320 -0.000 0.000 0.251 268 K C -2.639 173.972 176.600 0.019 0.000 0.933 268 K CA -2.358 53.939 56.287 0.017 0.000 0.798 268 K CB 2.023 34.533 32.500 0.016 0.000 1.238 268 K HN -0.056 nan 8.250 nan 0.000 0.428 269 P HA 0.050 nan 4.420 nan 0.000 0.269 269 P C -0.674 176.633 177.300 0.011 0.000 1.209 269 P CA -0.003 63.108 63.100 0.018 0.000 0.776 269 P CB 0.655 32.371 31.700 0.027 0.000 0.876 270 L N 1.547 122.765 121.223 -0.008 0.000 2.352 270 L HA 0.522 4.862 4.340 -0.000 0.000 0.269 270 L C 0.659 177.461 176.870 -0.113 0.000 1.034 270 L CA -0.401 54.414 54.840 -0.041 0.000 0.806 270 L CB 1.429 43.465 42.059 -0.039 0.000 1.244 270 L HN 0.318 nan 8.230 nan 0.000 0.447 271 T N 2.723 117.185 114.554 -0.153 0.000 2.881 271 T HA 0.732 5.081 4.350 -0.000 0.000 0.290 271 T C -0.767 173.818 174.700 -0.192 0.000 1.000 271 T CA -0.412 61.503 62.100 -0.308 0.000 0.978 271 T CB 1.703 70.415 68.868 -0.261 0.000 0.997 271 T HN 0.151 nan 8.240 nan 0.000 0.443 272 L N 2.733 123.827 121.223 -0.215 0.000 2.409 272 L HA 0.813 5.153 4.340 -0.000 0.000 0.255 272 L C -0.194 176.663 176.870 -0.021 0.000 1.027 272 L CA -1.009 53.782 54.840 -0.083 0.000 0.834 272 L CB 2.073 44.102 42.059 -0.050 0.000 1.426 272 L HN 0.715 nan 8.230 nan 0.000 0.411 273 R N -0.847 119.714 120.500 0.101 0.000 2.781 273 R HA 0.534 4.873 4.340 -0.000 0.000 0.269 273 R C -1.772 174.722 176.300 0.323 0.000 1.025 273 R CA -0.878 55.374 56.100 0.254 0.000 0.914 273 R CB 0.920 31.353 30.300 0.223 0.000 1.236 273 R HN 0.495 nan 8.270 nan 0.000 0.465 274 W N 2.277 123.700 121.300 0.205 0.000 2.308 274 W HA 0.171 4.831 4.660 -0.001 0.000 0.324 274 W C -0.889 175.675 176.519 0.074 0.000 1.387 274 W CA -0.009 57.422 57.345 0.145 0.000 1.250 274 W CB 0.608 30.142 29.460 0.124 0.000 1.257 274 W HN 0.612 nan 8.180 nan 0.000 0.554 275 E N 7.380 127.431 120.200 -0.250 0.000 2.121 275 E HA 0.228 4.578 4.350 -0.000 0.000 0.255 275 E C -1.767 174.398 176.600 -0.725 0.000 0.906 275 E CA -1.643 54.513 56.400 -0.407 0.000 0.745 275 E CB 0.607 30.218 29.700 -0.148 0.000 1.155 275 E HN 0.265 nan 8.360 nan 0.000 0.424 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.465 63.100 -1.058 0.000 0.800 276 P CB 0.000 31.044 31.700 -1.093 0.000 0.726