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 2wrj_1_P DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 L N 2.376 123.599 121.223 -0.000 0.000 2.435 6 L HA 0.298 4.638 4.340 -0.000 0.000 0.258 6 L C 1.932 178.802 176.870 -0.000 0.000 1.257 6 L CA 0.613 55.453 54.840 -0.000 0.000 0.823 6 L CB 0.314 42.373 42.059 -0.000 0.000 1.111 6 L HN 0.654 nan 8.230 nan 0.000 0.543 7 R N 0.633 121.133 120.500 -0.000 0.000 2.056 7 R HA 0.082 4.422 4.340 -0.000 0.000 0.227 7 R C -1.330 174.969 176.300 -0.001 0.000 1.149 7 R CA 0.940 57.040 56.100 -0.001 0.000 0.937 7 R CB -1.341 28.959 30.300 -0.001 0.000 0.835 7 R HN 0.575 nan 8.270 nan 0.000 0.430 8 P HA 0.130 nan 4.420 nan 0.000 0.249 8 P C -0.980 176.320 177.300 -0.001 0.000 1.686 8 P CA 0.431 63.531 63.100 -0.001 0.000 0.873 8 P CB -0.051 31.648 31.700 -0.001 0.000 1.828 9 N N -0.608 118.091 118.700 -0.001 0.000 2.332 9 N HA 0.120 4.860 4.740 -0.000 0.000 0.190 9 N C -1.038 174.472 175.510 -0.001 0.000 1.117 9 N CA 0.050 53.099 53.050 -0.001 0.000 0.883 9 N CB -0.449 38.038 38.487 -0.000 0.000 1.089 9 N HN 0.366 nan 8.380 nan 0.000 0.480 10 P HA 0.530 nan 4.420 nan 0.000 0.325 10 P C -0.334 176.965 177.300 -0.001 0.000 1.298 10 P CA -0.321 62.778 63.100 -0.001 0.000 0.771 10 P CB 1.130 32.830 31.700 -0.000 0.000 1.389 11 G N -1.192 107.607 108.800 -0.001 0.000 2.740 11 G HA2 0.427 4.387 3.960 -0.000 0.000 0.267 11 G HA3 0.427 4.387 3.960 -0.000 0.000 0.267 11 G C 0.100 175.000 174.900 -0.001 0.000 0.971 11 G CA 0.251 45.351 45.100 -0.001 0.000 1.288 11 G HN 0.840 nan 8.290 nan 0.000 0.615 12 A N 0.636 123.456 122.820 -0.001 0.000 1.417 12 A HA -0.081 4.239 4.320 -0.000 0.000 0.175 12 A C 0.966 178.549 177.584 -0.001 0.000 1.209 12 A CA 1.242 53.278 52.037 -0.000 0.000 0.621 12 A CB -0.894 18.105 19.000 -0.001 0.000 1.088 12 A HN 2.426 nan 8.150 nan 0.000 0.157 13 N N 2.271 120.971 118.700 -0.000 0.000 3.103 13 N HA 0.364 5.104 4.740 -0.000 0.000 0.305 13 N C 0.499 176.009 175.510 -0.000 0.000 1.232 13 N CA 0.077 53.126 53.050 -0.000 0.000 1.190 13 N CB 0.129 38.616 38.487 0.000 0.000 1.461 13 N HN 0.886 nan 8.380 nan 0.000 0.538 14 K N -0.116 120.284 120.400 -0.001 0.000 8.205 14 K HA -0.198 4.122 4.320 -0.000 0.000 0.216 14 K C -0.564 176.035 176.600 -0.001 0.000 1.558 14 K CA 0.212 56.498 56.287 -0.001 0.000 0.993 14 K CB -0.874 31.626 32.500 -0.000 0.000 0.397 14 K HN 0.232 nan 8.250 nan 0.000 0.493 15 R N 2.566 123.066 120.500 -0.000 0.000 2.488 15 R HA 0.020 4.360 4.340 -0.000 0.000 0.306 15 R C 1.020 177.320 176.300 0.000 0.000 1.271 15 R CA 0.678 56.778 56.100 0.000 0.000 1.022 15 R CB 0.121 30.422 30.300 0.001 0.000 1.054 15 R HN 0.329 nan 8.270 nan 0.000 0.500 16 R N 0.778 121.278 120.500 -0.000 0.000 2.507 16 R HA 0.089 4.429 4.340 -0.000 0.000 0.230 16 R C 0.424 176.724 176.300 -0.000 0.000 0.897 16 R CA -0.284 55.816 56.100 -0.000 0.000 1.006 16 R CB -0.224 30.076 30.300 -0.001 0.000 1.341 16 R HN 0.211 nan 8.270 nan 0.000 0.604 17 K N 1.703 122.103 120.400 -0.001 0.000 3.371 17 K HA -0.266 4.054 4.320 -0.000 0.000 0.263 17 K C 0.441 177.040 176.600 -0.001 0.000 0.829 17 K CA 0.366 56.652 56.287 -0.001 0.000 0.606 17 K CB -0.286 32.214 32.500 -0.001 0.000 1.552 17 K HN 0.179 nan 8.250 nan 0.000 0.465 18 R N 0.343 120.842 120.500 -0.001 0.000 2.261 18 R HA -0.114 4.226 4.340 -0.000 0.000 0.236 18 R C 0.478 176.777 176.300 -0.001 0.000 1.141 18 R CA 1.331 57.431 56.100 -0.000 0.000 1.001 18 R CB -0.695 29.604 30.300 -0.001 0.000 0.866 18 R HN 0.402 nan 8.270 nan 0.000 0.468 19 V N -0.065 119.848 119.914 -0.002 0.000 2.441 19 V HA 0.267 4.387 4.120 -0.000 0.000 0.279 19 V C 0.856 176.949 176.094 -0.002 0.000 0.990 19 V CA -0.162 62.136 62.300 -0.004 0.000 1.116 19 V CB 0.238 32.057 31.823 -0.007 0.000 0.977 19 V HN 0.143 nan 8.190 nan 0.000 0.470 20 G N 4.242 113.042 108.800 -0.000 0.000 2.528 20 G HA2 0.436 4.396 3.960 -0.000 0.000 0.289 20 G HA3 0.436 4.396 3.960 -0.000 0.000 0.289 20 G C -0.182 174.719 174.900 0.001 0.000 1.192 20 G CA -1.152 43.950 45.100 0.003 0.000 0.921 20 G HN 0.940 nan 8.290 nan 0.000 0.512 21 R N 0.204 120.706 120.500 0.004 0.000 2.242 21 R HA 0.347 4.687 4.340 -0.000 0.000 0.334 21 R C 0.362 176.665 176.300 0.004 0.000 1.071 21 R CA -0.138 55.962 56.100 0.001 0.000 0.922 21 R CB 0.032 30.333 30.300 0.001 0.000 1.023 21 R HN 0.495 nan 8.270 nan 0.000 0.458 22 G N 4.301 113.101 108.800 -0.001 0.000 2.338 22 G HA2 0.386 4.346 3.960 -0.000 0.000 0.298 22 G HA3 0.386 4.346 3.960 -0.000 0.000 0.298 22 G C -2.225 172.678 174.900 0.005 0.000 1.140 22 G CA -1.187 43.914 45.100 0.002 0.000 0.860 22 G HN 0.555 nan 8.290 nan 0.000 0.470 23 P HA 0.255 nan 4.420 nan 0.000 0.288 23 P C 0.334 177.644 177.300 0.016 0.000 1.682 23 P CA -0.180 62.928 63.100 0.014 0.000 1.270 23 P CB 1.292 33.003 31.700 0.019 0.000 1.596 24 G N 0.482 109.290 108.800 0.014 0.000 2.716 24 G HA2 0.534 4.494 3.960 -0.000 0.000 0.333 24 G HA3 0.534 4.494 3.960 -0.000 0.000 0.333 24 G C -0.602 174.307 174.900 0.016 0.000 1.168 24 G CA -0.373 44.736 45.100 0.014 0.000 1.064 24 G HN 0.156 nan 8.290 nan 0.000 0.479 25 S N -0.061 115.654 115.700 0.024 0.000 2.597 25 S HA 0.495 4.965 4.470 -0.000 0.000 0.274 25 S C 0.908 175.537 174.600 0.048 0.000 1.132 25 S CA -0.038 58.181 58.200 0.032 0.000 0.835 25 S CB 1.037 64.255 63.200 0.029 0.000 1.092 25 S HN 0.939 nan 8.310 nan 0.000 0.457 26 G N -0.213 108.619 108.800 0.054 0.000 2.471 26 G HA2 0.060 4.020 3.960 -0.000 0.000 0.219 26 G HA3 0.060 4.020 3.960 -0.000 0.000 0.219 26 G C 0.419 175.380 174.900 0.101 0.000 1.125 26 G CA 0.984 46.119 45.100 0.058 0.000 0.775 26 G HN 1.017 nan 8.290 nan 0.000 0.548 27 H N -1.935 117.132 119.070 -0.005 0.000 2.667 27 H HA 0.513 5.069 4.556 -0.000 0.000 0.353 27 H C 0.548 175.871 175.328 -0.009 0.000 1.072 27 H CA -0.320 55.723 56.048 -0.007 0.000 1.214 27 H CB 1.433 31.191 29.762 -0.006 0.000 1.600 27 H HN 0.248 nan 8.280 nan 0.000 0.527 28 G N 3.932 113.050 108.800 0.531 0.000 2.145 28 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.203 28 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.203 28 G C -1.358 173.613 174.900 0.117 0.000 1.096 28 G CA -0.725 44.532 45.100 0.262 0.000 1.282 28 G HN 0.494 nan 8.290 nan 0.000 0.474 29 K N 2.198 122.632 120.400 0.057 0.000 2.404 29 K HA 0.716 5.036 4.320 -0.000 0.000 0.257 29 K C -0.213 176.403 176.600 0.026 0.000 1.026 29 K CA -0.082 56.217 56.287 0.021 0.000 0.951 29 K CB 1.440 33.939 32.500 -0.002 0.000 1.203 29 K HN 0.584 nan 8.250 nan 0.000 0.446 30 T N -0.122 114.447 114.554 0.024 0.000 2.870 30 T HA 0.636 4.985 4.350 -0.000 0.000 0.277 30 T C 1.127 175.837 174.700 0.016 0.000 1.000 30 T CA -0.295 61.818 62.100 0.022 0.000 0.982 30 T CB 1.488 70.369 68.868 0.022 0.000 1.249 30 T HN 0.461 nan 8.240 nan 0.000 0.589 31 A N 1.283 124.112 122.820 0.015 0.000 3.591 31 A HA -0.374 3.946 4.320 -0.000 0.000 0.335 31 A C 2.185 179.778 177.584 0.016 0.000 3.074 31 A CA 4.152 56.196 52.037 0.013 0.000 0.902 31 A CB -2.788 16.217 19.000 0.009 0.000 1.059 31 A HN 1.465 nan 8.150 nan 0.000 0.428 32 T N -2.802 111.761 114.554 0.016 0.000 2.822 32 T HA 0.085 4.435 4.350 -0.000 0.000 0.270 32 T C 0.892 175.610 174.700 0.031 0.000 1.064 32 T CA 1.971 64.084 62.100 0.022 0.000 1.131 32 T CB -0.315 68.567 68.868 0.023 0.000 0.858 32 T HN 1.793 nan 8.240 nan 0.000 0.483 33 R N 0.388 120.904 120.500 0.027 0.000 1.094 33 R HA 0.025 4.365 4.340 -0.000 0.000 0.425 33 R C 0.405 176.729 176.300 0.039 0.000 1.354 33 R CA 0.647 56.765 56.100 0.031 0.000 1.170 33 R CB -1.399 28.923 30.300 0.036 0.000 3.409 33 R HN 0.892 nan 8.270 nan 0.000 0.505 34 G N 4.344 113.152 108.800 0.014 0.000 2.635 34 G HA2 0.096 4.056 3.960 -0.000 0.000 0.264 34 G HA3 0.096 4.056 3.960 -0.000 0.000 0.264 34 G C -0.249 174.677 174.900 0.044 0.000 0.583 34 G CA 1.228 46.304 45.100 -0.040 0.000 1.071 34 G HN 0.963 nan 8.290 nan 0.000 0.270 35 H N 0.522 119.597 119.070 0.010 0.000 3.367 35 H HA -0.187 4.369 4.556 -0.000 0.000 0.169 35 H C 1.140 176.472 175.328 0.006 0.000 0.986 35 H CA 0.863 56.916 56.048 0.008 0.000 1.289 35 H CB -0.724 29.043 29.762 0.008 0.000 1.824 35 H HN 1.160 nan 8.280 nan 0.000 0.302 36 K N -1.964 118.527 120.400 0.153 0.000 1.399 36 K HA -0.131 4.189 4.320 -0.000 0.000 0.733 36 K C 0.879 177.509 176.600 0.049 0.000 1.997 36 K CA 1.689 58.019 56.287 0.072 0.000 1.105 36 K CB -1.671 30.867 32.500 0.063 0.000 2.031 36 K HN 1.663 nan 8.250 nan 0.000 0.456 37 G N 0.386 109.205 108.800 0.032 0.000 2.168 37 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.197 37 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.197 37 G C 0.307 175.216 174.900 0.015 0.000 0.997 37 G CA 1.228 46.341 45.100 0.022 0.000 0.658 37 G HN 0.722 nan 8.290 nan 0.000 0.513 38 Q N -1.676 118.132 119.800 0.013 0.000 2.160 38 Q HA 0.776 5.116 4.340 -0.000 0.000 0.166 38 Q C 0.257 176.259 176.000 0.004 0.000 0.592 38 Q CA -0.153 55.655 55.803 0.008 0.000 0.711 38 Q CB 0.888 29.630 28.738 0.007 0.000 1.157 38 Q HN 0.096 nan 8.270 nan 0.000 0.463 39 K N -0.764 119.638 120.400 0.002 0.000 2.842 39 K HA 0.111 4.431 4.320 -0.000 0.000 0.291 39 K C -1.256 175.341 176.600 -0.006 0.000 1.089 39 K CA 0.472 56.758 56.287 -0.002 0.000 0.883 39 K CB 1.414 33.912 32.500 -0.003 0.000 1.423 39 K HN 0.458 nan 8.250 nan 0.000 0.368 40 S N 0.917 116.612 115.700 -0.009 0.000 3.696 40 S HA -0.139 4.331 4.470 -0.000 0.000 0.302 40 S C -0.873 173.719 174.600 -0.013 0.000 1.182 40 S CA 1.221 59.413 58.200 -0.014 0.000 0.857 40 S CB -0.524 62.666 63.200 -0.017 0.000 0.960 40 S HN 0.405 nan 8.310 nan 0.000 0.559 41 R N 0.793 121.288 120.500 -0.009 0.000 2.718 41 R HA 0.487 4.827 4.340 -0.000 0.000 0.266 41 R C 0.308 176.607 176.300 -0.002 0.000 1.776 41 R CA 0.214 56.310 56.100 -0.007 0.000 1.567 41 R CB 0.048 30.347 30.300 -0.002 0.000 1.336 41 R HN 0.379 nan 8.270 nan 0.000 0.619 42 S N -2.033 113.665 115.700 -0.004 0.000 2.583 42 S HA 0.250 4.719 4.470 -0.000 0.000 0.264 42 S C 0.931 175.530 174.600 -0.002 0.000 1.008 42 S CA 0.206 58.405 58.200 -0.001 0.000 1.435 42 S CB 1.380 64.578 63.200 -0.003 0.000 1.236 42 S HN 0.512 nan 8.310 nan 0.000 0.669 43 G N 0.308 109.105 108.800 -0.005 0.000 4.782 43 G HA2 0.511 4.471 3.960 -0.000 0.000 0.221 43 G HA3 0.511 4.471 3.960 -0.000 0.000 0.221 43 G C 0.230 175.126 174.900 -0.005 0.000 0.706 43 G CA 0.387 45.485 45.100 -0.004 0.000 1.108 43 G HN 1.435 nan 8.290 nan 0.000 0.722 44 G N -0.609 108.186 108.800 -0.008 0.000 2.653 44 G HA2 0.406 4.366 3.960 -0.000 0.000 0.656 44 G HA3 0.406 4.366 3.960 -0.000 0.000 0.656 44 G C -0.814 174.077 174.900 -0.015 0.000 1.419 44 G CA -0.088 45.007 45.100 -0.009 0.000 0.862 44 G HN 1.016 nan 8.290 nan 0.000 0.639 45 L N 0.925 122.140 121.223 -0.013 0.000 2.994 45 L HA 0.911 5.251 4.340 -0.000 0.000 0.198 45 L C 1.891 178.750 176.870 -0.019 0.000 1.530 45 L CA -0.192 54.637 54.840 -0.018 0.000 1.565 45 L CB 0.634 42.685 42.059 -0.014 0.000 2.470 45 L HN 0.621 nan 8.230 nan 0.000 0.564 46 K N -1.335 119.053 120.400 -0.021 0.000 2.190 46 K HA 0.133 4.453 4.320 -0.000 0.000 0.202 46 K C 0.707 177.366 176.600 0.099 0.000 1.045 46 K CA 1.336 57.601 56.287 -0.037 0.000 0.976 46 K CB 0.141 32.552 32.500 -0.149 0.000 0.849 46 K HN 0.687 nan 8.250 nan 0.000 0.468 47 D N -2.321 118.157 120.400 0.129 0.000 2.614 47 D HA 0.124 4.764 4.640 -0.000 0.000 0.129 47 D C -1.252 175.100 176.300 0.087 0.000 1.441 47 D CA 0.003 54.109 54.000 0.177 0.000 1.519 47 D CB -0.219 40.781 40.800 0.333 0.000 1.929 47 D HN -0.063 nan 8.370 nan 0.000 0.204 48 P HA 0.354 nan 4.420 nan 0.000 0.201 48 P C 0.575 177.924 177.300 0.082 0.000 1.153 48 P CA 0.313 63.473 63.100 0.100 0.000 0.894 48 P CB 0.999 32.733 31.700 0.056 0.000 0.736 49 R N -0.896 119.626 120.500 0.037 0.000 3.736 49 R HA -0.334 4.006 4.340 -0.000 0.000 0.347 49 R C 2.130 178.430 176.300 0.000 0.000 0.518 49 R CA 2.723 58.828 56.100 0.008 0.000 1.088 49 R CB -1.594 28.697 30.300 -0.014 0.000 0.808 49 R HN 0.307 nan 8.270 nan 0.000 0.532 50 R N 0.301 120.775 120.500 -0.042 0.000 2.100 50 R HA 0.111 4.451 4.340 -0.000 0.000 0.220 50 R C 1.052 177.337 176.300 -0.025 0.000 1.091 50 R CA 0.732 56.776 56.100 -0.094 0.000 0.986 50 R CB -0.226 29.928 30.300 -0.243 0.000 0.888 50 R HN 0.056 nan 8.270 nan 0.000 0.444 51 F N 2.378 122.325 119.950 -0.005 0.000 2.266 51 F HA 0.133 4.660 4.527 -0.000 0.000 0.287 51 F C 0.941 176.738 175.800 -0.005 0.000 1.255 51 F CA -0.579 57.418 58.000 -0.005 0.000 1.201 51 F CB 0.063 39.059 39.000 -0.006 0.000 1.450 51 F HN 0.036 nan 8.300 nan 0.000 0.510 52 E N -0.207 120.167 120.200 0.290 0.000 9.156 52 E HA -0.183 4.166 4.350 -0.000 0.000 0.427 52 E C 0.827 177.464 176.600 0.061 0.000 1.400 52 E CA 1.581 58.029 56.400 0.081 0.000 2.431 52 E CB -1.055 28.641 29.700 -0.007 0.000 1.056 52 E HN 0.902 nan 8.360 nan 0.000 0.394 53 G N -1.292 107.520 108.800 0.019 0.000 2.905 53 G HA2 0.109 4.069 3.960 -0.000 0.000 0.196 53 G HA3 0.109 4.069 3.960 -0.000 0.000 0.196 53 G C 0.891 175.792 174.900 0.002 0.000 1.044 53 G CA 0.609 45.717 45.100 0.014 0.000 0.778 53 G HN 1.657 nan 8.290 nan 0.000 0.474 54 G N -0.090 108.712 108.800 0.005 0.000 2.159 54 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.227 54 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.227 54 G C 0.350 175.257 174.900 0.012 0.000 0.986 54 G CA 1.319 46.416 45.100 -0.006 0.000 0.651 54 G HN 1.067 nan 8.290 nan 0.000 0.523 55 R N 0.119 120.634 120.500 0.025 0.000 2.867 55 R HA 0.642 4.982 4.340 -0.000 0.000 0.227 55 R C 0.268 176.592 176.300 0.039 0.000 1.372 55 R CA 0.065 56.180 56.100 0.026 0.000 1.083 55 R CB 0.349 30.662 30.300 0.022 0.000 1.596 55 R HN 0.075 nan 8.270 nan 0.000 0.522 56 S N 1.674 117.393 115.700 0.032 0.000 4.053 56 S HA 0.004 4.474 4.470 -0.000 0.000 0.184 56 S C 0.739 175.360 174.600 0.035 0.000 1.324 56 S CA 0.511 58.730 58.200 0.033 0.000 0.956 56 S CB -0.855 62.358 63.200 0.022 0.000 1.503 56 S HN 0.781 nan 8.310 nan 0.000 0.440 57 T N 0.387 114.973 114.554 0.054 0.000 9.723 57 T HA -0.385 3.965 4.350 -0.000 0.000 0.319 57 T C 0.952 175.669 174.700 0.028 0.000 1.568 57 T CA 2.422 64.552 62.100 0.051 0.000 1.898 57 T CB -1.242 67.647 68.868 0.035 0.000 2.243 57 T HN 0.549 nan 8.240 nan 0.000 0.682 58 T N 0.038 114.601 114.554 0.015 0.000 5.355 58 T HA 0.194 4.544 4.350 -0.000 0.000 0.331 58 T C 0.385 175.085 174.700 0.000 0.000 0.922 58 T CA 0.302 62.407 62.100 0.007 0.000 0.405 58 T CB -0.758 68.112 68.868 0.004 0.000 0.521 58 T HN 0.693 nan 8.240 nan 0.000 0.260 59 L N 2.209 123.432 121.223 0.001 0.000 2.672 59 L HA 0.412 4.752 4.340 -0.000 0.000 0.236 59 L C 1.425 178.295 176.870 -0.001 0.000 1.186 59 L CA 0.052 54.888 54.840 -0.006 0.000 0.977 59 L CB -0.328 41.724 42.059 -0.011 0.000 1.203 59 L HN 0.338 nan 8.230 nan 0.000 0.448 60 M N -0.603 118.998 119.600 0.002 0.000 2.505 60 M HA 0.245 4.725 4.480 -0.000 0.000 0.230 60 M C -0.227 176.073 176.300 0.001 0.000 1.153 60 M CA -0.142 55.160 55.300 0.003 0.000 0.997 60 M CB -0.464 32.140 32.600 0.006 0.000 1.606 60 M HN 0.174 nan 8.290 nan 0.000 0.481 61 R N 2.798 123.296 120.500 -0.002 0.000 2.202 61 R HA 0.543 4.883 4.340 -0.000 0.000 0.334 61 R C -0.007 176.290 176.300 -0.004 0.000 1.036 61 R CA -0.511 55.587 56.100 -0.003 0.000 0.878 61 R CB -0.180 30.117 30.300 -0.005 0.000 1.067 61 R HN 0.410 nan 8.270 nan 0.000 0.457 62 L N 0.974 122.195 121.223 -0.003 0.000 2.514 62 L HA 0.350 4.690 4.340 -0.000 0.000 0.280 62 L C -1.645 175.222 176.870 -0.005 0.000 1.223 62 L CA -1.472 53.366 54.840 -0.003 0.000 0.864 62 L CB -0.174 41.884 42.059 -0.002 0.000 1.118 62 L HN 0.539 nan 8.230 nan 0.000 0.494 63 P HA 0.151 nan 4.420 nan 0.000 0.262 63 P C -0.188 177.110 177.300 -0.005 0.000 1.620 63 P CA -0.466 62.630 63.100 -0.006 0.000 1.089 63 P CB 1.231 32.927 31.700 -0.008 0.000 1.601 64 K N 3.179 123.577 120.400 -0.004 0.000 2.459 64 K HA -0.017 4.303 4.320 -0.000 0.000 0.193 64 K C 0.884 177.483 176.600 -0.003 0.000 1.030 64 K CA 0.045 56.331 56.287 -0.003 0.000 1.026 64 K CB 0.121 32.620 32.500 -0.002 0.000 0.809 64 K HN 0.250 nan 8.250 nan 0.000 0.504 65 R N 1.499 121.996 120.500 -0.004 0.000 4.980 65 R HA 0.046 4.386 4.340 -0.000 0.000 0.190 65 R C 0.009 176.306 176.300 -0.005 0.000 2.095 65 R CA -0.073 56.025 56.100 -0.004 0.000 1.717 65 R CB -0.700 29.596 30.300 -0.006 0.000 1.337 65 R HN 0.164 nan 8.270 nan 0.000 0.820 66 G N 1.097 109.895 108.800 -0.004 0.000 2.559 66 G HA2 0.099 4.059 3.960 -0.000 0.000 0.235 66 G HA3 0.099 4.059 3.960 -0.000 0.000 0.235 66 G C -0.007 174.891 174.900 -0.004 0.000 1.266 66 G CA -0.095 45.003 45.100 -0.004 0.000 0.847 66 G HN 0.682 nan 8.290 nan 0.000 0.583 67 M N 0.379 119.977 119.600 -0.005 0.000 4.041 67 M HA -0.151 4.329 4.480 -0.000 0.000 0.157 67 M C -0.480 175.816 176.300 -0.007 0.000 1.531 67 M CA 0.440 55.737 55.300 -0.005 0.000 1.095 67 M CB -0.844 31.754 32.600 -0.004 0.000 1.346 67 M HN 0.668 nan 8.290 nan 0.000 0.198 68 Q N 3.686 123.482 119.800 -0.008 0.000 2.458 68 Q HA 0.527 4.867 4.340 -0.000 0.000 0.332 68 Q C 0.128 176.122 176.000 -0.011 0.000 0.825 68 Q CA -0.056 55.742 55.803 -0.009 0.000 1.076 68 Q CB 1.644 30.377 28.738 -0.010 0.000 1.394 68 Q HN 1.330 nan 8.270 nan 0.000 0.393 69 G N 1.057 109.850 108.800 -0.011 0.000 2.999 69 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.686 69 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.686 69 G C -0.493 174.400 174.900 -0.011 0.000 1.057 69 G CA -0.670 44.422 45.100 -0.012 0.000 0.784 69 G HN 0.173 nan 8.290 nan 0.000 0.575 70 Q N -0.344 119.450 119.800 -0.011 0.000 2.442 70 Q HA 0.654 4.994 4.340 -0.000 0.000 0.175 70 Q C 1.952 177.946 176.000 -0.011 0.000 1.096 70 Q CA 0.476 56.273 55.803 -0.010 0.000 1.009 70 Q CB 0.397 29.129 28.738 -0.010 0.000 2.678 70 Q HN 1.194 nan 8.270 nan 0.000 0.509 71 V N -0.157 119.750 119.914 -0.010 0.000 2.949 71 V HA 0.054 4.174 4.120 -0.000 0.000 0.245 71 V C -1.266 174.821 176.094 -0.012 0.000 1.086 71 V CA 0.276 62.569 62.300 -0.011 0.000 1.097 71 V CB -0.894 30.924 31.823 -0.009 0.000 0.762 71 V HN 0.664 nan 8.190 nan 0.000 0.470 72 P HA 0.166 nan 4.420 nan 0.000 0.218 72 P C 0.710 177.999 177.300 -0.017 0.000 1.148 72 P CA 1.632 64.724 63.100 -0.015 0.000 0.822 72 P CB -0.180 31.511 31.700 -0.015 0.000 0.784 73 G N -1.169 107.621 108.800 -0.018 0.000 2.250 73 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.252 73 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.252 73 G C -1.539 173.348 174.900 -0.023 0.000 1.325 73 G CA -0.646 44.442 45.100 -0.020 0.000 1.091 73 G HN 0.244 nan 8.290 nan 0.000 0.476 74 E N -0.257 119.926 120.200 -0.027 0.000 2.283 74 E HA 0.488 4.838 4.350 -0.000 0.000 0.278 74 E C -0.374 176.205 176.600 -0.035 0.000 1.027 74 E CA -0.743 55.639 56.400 -0.030 0.000 0.843 74 E CB 0.682 30.362 29.700 -0.034 0.000 1.062 74 E HN 0.303 nan 8.360 nan 0.000 0.401 75 I N 4.314 124.864 120.570 -0.034 0.000 2.452 75 I HA 0.048 4.218 4.170 -0.000 0.000 0.287 75 I C 0.321 176.407 176.117 -0.051 0.000 1.079 75 I CA 0.121 61.398 61.300 -0.037 0.000 1.387 75 I CB 0.564 38.546 38.000 -0.029 0.000 1.404 75 I HN 0.371 nan 8.210 nan 0.000 0.522 76 K N 7.766 128.129 120.400 -0.062 0.000 2.379 76 K HA 0.427 4.747 4.320 -0.000 0.000 0.284 76 K C -0.067 176.478 176.600 -0.092 0.000 1.044 76 K CA -0.083 56.151 56.287 -0.089 0.000 0.974 76 K CB 0.402 32.845 32.500 -0.095 0.000 0.962 76 K HN 0.729 nan 8.250 nan 0.000 0.474 77 R N 2.969 123.399 120.500 -0.116 0.000 2.810 77 R HA 0.568 4.908 4.340 -0.000 0.000 0.266 77 R C -2.572 173.635 176.300 -0.154 0.000 1.061 77 R CA -1.629 54.408 56.100 -0.105 0.000 0.943 77 R CB 0.215 30.474 30.300 -0.068 0.000 1.237 77 R HN 0.391 nan 8.270 nan 0.000 0.459 78 P HA 0.193 nan 4.420 nan 0.000 0.281 78 P C -1.058 176.083 177.300 -0.265 0.000 1.286 78 P CA -0.387 62.637 63.100 -0.128 0.000 0.772 78 P CB 0.881 32.516 31.700 -0.108 0.000 0.862 79 R N 2.385 122.766 120.500 -0.197 0.000 2.541 79 R HA 0.584 4.924 4.340 -0.000 0.000 0.263 79 R C -0.435 175.647 176.300 -0.362 0.000 1.112 79 R CA -0.536 55.447 56.100 -0.196 0.000 1.170 79 R CB 0.325 30.579 30.300 -0.077 0.000 1.167 79 R HN 0.234 nan 8.270 nan 0.000 0.582 80 Y N -1.749 118.579 120.300 0.046 0.000 3.013 80 Y HA 0.386 4.936 4.550 -0.000 0.000 0.310 80 Y C -0.785 175.133 175.900 0.030 0.000 1.450 80 Y CA -0.887 57.228 58.100 0.025 0.000 1.091 80 Y CB 1.688 40.150 38.460 0.004 0.000 1.373 80 Y HN 0.666 nan 8.280 nan 0.000 0.590 81 Q N 0.096 120.059 119.800 0.272 0.000 2.743 81 Q HA 0.410 4.750 4.340 -0.000 0.000 0.219 81 Q C -0.932 175.129 176.000 0.102 0.000 0.779 81 Q CA -0.015 55.875 55.803 0.144 0.000 1.089 81 Q CB 0.448 29.259 28.738 0.121 0.000 1.603 81 Q HN 0.892 nan 8.270 nan 0.000 0.511 82 G N 0.850 109.690 108.800 0.066 0.000 2.699 82 G HA2 0.478 4.438 3.960 -0.000 0.000 0.246 82 G HA3 0.478 4.438 3.960 -0.000 0.000 0.246 82 G C -0.875 174.053 174.900 0.047 0.000 1.219 82 G CA 0.256 45.377 45.100 0.034 0.000 0.866 82 G HN 1.076 nan 8.290 nan 0.000 0.572 83 V N 0.912 120.853 119.914 0.045 0.000 2.766 83 V HA 0.252 4.372 4.120 -0.000 0.000 0.286 83 V C -0.676 175.455 176.094 0.062 0.000 1.237 83 V CA -0.988 61.349 62.300 0.061 0.000 0.934 83 V CB 0.912 32.782 31.823 0.077 0.000 1.068 83 V HN 0.889 nan 8.190 nan 0.000 0.451 84 N N 5.761 124.494 118.700 0.055 0.000 2.497 84 N HA 0.305 5.045 4.740 -0.000 0.000 0.271 84 N C 1.397 176.939 175.510 0.053 0.000 1.142 84 N CA -0.084 52.995 53.050 0.049 0.000 0.965 84 N CB 1.455 39.965 38.487 0.038 0.000 1.077 84 N HN 0.816 nan 8.380 nan 0.000 0.462 85 L N 1.338 122.587 121.223 0.044 0.000 2.551 85 L HA -0.116 4.224 4.340 -0.000 0.000 0.230 85 L C 2.122 179.004 176.870 0.020 0.000 1.163 85 L CA 1.044 55.901 54.840 0.027 0.000 0.826 85 L CB -0.462 41.601 42.059 0.007 0.000 0.943 85 L HN 0.574 nan 8.230 nan 0.000 0.452 86 K N 1.194 121.612 120.400 0.029 0.000 1.965 86 K HA -0.193 4.127 4.320 -0.000 0.000 0.214 86 K C 1.561 178.187 176.600 0.044 0.000 1.046 86 K CA 2.086 58.390 56.287 0.028 0.000 0.944 86 K CB -0.120 32.397 32.500 0.028 0.000 0.726 86 K HN 0.324 nan 8.250 nan 0.000 0.441 87 D N 0.761 121.198 120.400 0.062 0.000 2.312 87 D HA -0.108 4.532 4.640 -0.000 0.000 0.211 87 D C 1.815 178.204 176.300 0.149 0.000 0.964 87 D CA 0.467 54.520 54.000 0.089 0.000 0.877 87 D CB 0.095 40.944 40.800 0.082 0.000 0.924 87 D HN 0.184 nan 8.370 nan 0.000 0.515 88 L N 1.016 122.314 121.223 0.125 0.000 2.217 88 L HA 0.067 4.407 4.340 -0.000 0.000 0.211 88 L C 1.742 178.600 176.870 -0.021 0.000 1.107 88 L CA 0.873 55.793 54.840 0.134 0.000 0.783 88 L CB -0.428 41.663 42.059 0.053 0.000 0.919 88 L HN -0.133 nan 8.230 nan 0.000 0.442 89 A N -0.222 122.592 122.820 -0.010 0.000 2.176 89 A HA -0.040 4.280 4.320 -0.000 0.000 0.214 89 A C 2.075 179.658 177.584 -0.001 0.000 1.327 89 A CA 0.495 52.502 52.037 -0.049 0.000 1.015 89 A CB -0.889 18.096 19.000 -0.023 0.000 0.818 89 A HN 0.536 nan 8.150 nan 0.000 0.500 90 R N -0.187 120.368 120.500 0.092 0.000 1.950 90 R HA 0.192 4.531 4.340 -0.000 0.000 0.197 90 R C 0.490 176.912 176.300 0.203 0.000 1.471 90 R CA 0.335 56.556 56.100 0.201 0.000 1.156 90 R CB -0.396 30.110 30.300 0.344 0.000 0.905 90 R HN 0.454 nan 8.270 nan 0.000 0.489 91 F N 1.738 121.692 119.950 0.006 0.000 2.545 91 F HA 0.314 4.841 4.527 -0.000 0.000 0.348 91 F C -0.101 175.702 175.800 0.004 0.000 1.163 91 F CA -0.888 57.115 58.000 0.005 0.000 1.331 91 F CB 0.008 39.012 39.000 0.006 0.000 1.138 91 F HN 0.277 nan 8.300 nan 0.000 0.602 92 E N -0.071 120.127 120.200 -0.005 0.000 2.339 92 E HA 0.635 4.985 4.350 -0.000 0.000 0.262 92 E C 0.284 176.853 176.600 -0.053 0.000 0.934 92 E CA -0.300 56.039 56.400 -0.102 0.000 0.802 92 E CB 1.916 31.586 29.700 -0.051 0.000 1.275 92 E HN 1.012 nan 8.360 nan 0.000 0.427 93 G N 1.751 110.508 108.800 -0.072 0.000 2.680 93 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.222 93 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.222 93 G C -0.749 174.120 174.900 -0.053 0.000 1.460 93 G CA 0.036 45.114 45.100 -0.036 0.000 1.275 93 G HN 0.596 nan 8.290 nan 0.000 0.506 94 E N 0.161 120.343 120.200 -0.030 0.000 2.260 94 E HA 0.515 4.865 4.350 -0.000 0.000 0.266 94 E C -0.390 176.210 176.600 -0.000 0.000 0.887 94 E CA -0.611 55.772 56.400 -0.028 0.000 0.777 94 E CB 2.072 31.768 29.700 -0.006 0.000 1.205 94 E HN 1.073 nan 8.360 nan 0.000 0.414 95 V N 1.650 121.549 119.914 -0.025 0.000 2.509 95 V HA 0.810 4.930 4.120 -0.000 0.000 0.284 95 V C -0.135 176.000 176.094 0.068 0.000 1.047 95 V CA -0.077 62.252 62.300 0.047 0.000 0.952 95 V CB 0.939 32.744 31.823 -0.030 0.000 0.988 95 V HN 0.747 nan 8.190 nan 0.000 0.469 96 T N 2.058 116.670 114.554 0.097 0.000 2.894 96 T HA 0.653 5.003 4.350 -0.000 0.000 0.309 96 T C -3.240 171.487 174.700 0.046 0.000 1.208 96 T CA -1.960 60.167 62.100 0.045 0.000 1.016 96 T CB 1.920 70.802 68.868 0.024 0.000 1.192 96 T HN 0.535 nan 8.240 nan 0.000 0.491 97 P HA 0.282 nan 4.420 nan 0.000 0.267 97 P C 0.609 177.923 177.300 0.023 0.000 1.201 97 P CA 0.811 63.918 63.100 0.013 0.000 0.775 97 P CB 0.400 32.087 31.700 -0.021 0.000 0.854 98 E N 0.996 121.214 120.200 0.030 0.000 4.141 98 E HA -0.233 4.117 4.350 -0.000 0.000 0.158 98 E C 0.912 177.524 176.600 0.021 0.000 1.031 98 E CA 1.486 57.901 56.400 0.024 0.000 2.664 98 E CB -2.069 27.643 29.700 0.020 0.000 1.592 98 E HN 0.252 nan 8.360 nan 0.000 0.585 99 L N 1.099 122.345 121.223 0.038 0.000 2.017 99 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 99 L C 2.101 178.973 176.870 0.003 0.000 1.073 99 L CA 2.376 57.242 54.840 0.043 0.000 0.745 99 L CB -0.552 41.581 42.059 0.123 0.000 0.894 99 L HN 0.459 nan 8.230 nan 0.000 0.432 100 L N -0.449 120.803 121.223 0.048 0.000 2.131 100 L HA -0.051 4.289 4.340 -0.000 0.000 0.206 100 L C 2.833 179.702 176.870 -0.002 0.000 1.087 100 L CA 1.645 56.502 54.840 0.029 0.000 0.767 100 L CB -1.559 40.564 42.059 0.107 0.000 0.917 100 L HN 0.458 nan 8.230 nan 0.000 0.441 101 V N -1.057 118.866 119.914 0.015 0.000 2.392 101 V HA -0.227 3.893 4.120 -0.000 0.000 0.249 101 V C 2.360 178.449 176.094 -0.010 0.000 1.059 101 V CA 1.795 64.103 62.300 0.013 0.000 1.051 101 V CB -0.845 30.993 31.823 0.024 0.000 0.658 101 V HN 0.430 nan 8.190 nan 0.000 0.455 102 R N -0.075 120.410 120.500 -0.025 0.000 2.334 102 R HA 0.418 4.758 4.340 -0.000 0.000 0.220 102 R C 1.402 177.654 176.300 -0.080 0.000 0.917 102 R CA 0.696 56.772 56.100 -0.040 0.000 1.073 102 R CB 0.155 30.436 30.300 -0.032 0.000 1.056 102 R HN 0.672 nan 8.270 nan 0.000 0.506 103 A N -0.926 121.828 122.820 -0.110 0.000 2.113 103 A HA 0.432 4.752 4.320 -0.000 0.000 0.211 103 A C 1.417 178.915 177.584 -0.144 0.000 2.359 103 A CA 0.430 52.348 52.037 -0.198 0.000 1.274 103 A CB -0.602 18.162 19.000 -0.393 0.000 1.160 103 A HN 0.334 nan 8.150 nan 0.000 0.585 104 G N -0.449 108.283 108.800 -0.114 0.000 2.534 104 G HA2 0.443 4.403 3.960 -0.000 0.000 0.224 104 G HA3 0.443 4.403 3.960 -0.000 0.000 0.224 104 G C 0.506 175.404 174.900 -0.003 0.000 1.822 104 G CA 0.239 45.313 45.100 -0.043 0.000 0.805 104 G HN 0.288 nan 8.290 nan 0.000 0.649 105 L N -0.750 120.488 121.223 0.026 0.000 2.985 105 L HA 0.644 4.984 4.340 -0.000 0.000 0.201 105 L C 1.269 178.164 176.870 0.040 0.000 1.291 105 L CA -0.267 54.596 54.840 0.038 0.000 1.141 105 L CB 0.006 42.099 42.059 0.056 0.000 2.131 105 L HN 0.304 nan 8.230 nan 0.000 0.538 106 L N -1.922 119.333 121.223 0.053 0.000 4.155 106 L HA -0.353 3.987 4.340 -0.000 0.000 0.053 106 L C 0.244 177.144 176.870 0.049 0.000 4.015 106 L CA 2.061 56.936 54.840 0.060 0.000 0.957 106 L CB -1.602 40.495 42.059 0.062 0.000 3.356 106 L HN 0.898 nan 8.230 nan 0.000 0.924 107 K N 0.117 120.540 120.400 0.039 0.000 5.617 107 K HA -0.275 4.045 4.320 -0.000 0.000 0.401 107 K C 0.264 176.889 176.600 0.042 0.000 0.978 107 K CA 1.011 57.317 56.287 0.032 0.000 1.200 107 K CB -1.288 31.224 32.500 0.020 0.000 1.863 107 K HN 0.569 nan 8.250 nan 0.000 0.382 108 K N -0.368 120.064 120.400 0.053 0.000 3.281 108 K HA -0.232 4.088 4.320 -0.000 0.000 0.308 108 K C 1.274 177.930 176.600 0.092 0.000 1.218 108 K CA 1.762 58.092 56.287 0.071 0.000 0.923 108 K CB -1.803 30.726 32.500 0.047 0.000 1.222 108 K HN 0.894 nan 8.250 nan 0.000 0.440 109 G N -0.527 108.324 108.800 0.085 0.000 3.028 109 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.205 109 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.205 109 G C 0.413 175.407 174.900 0.157 0.000 1.182 109 G CA 0.510 45.667 45.100 0.094 0.000 0.860 109 G HN 0.374 nan 8.290 nan 0.000 0.507 110 Y N -0.793 119.493 120.300 -0.022 0.000 2.896 110 Y HA -0.361 4.189 4.550 -0.000 0.000 0.466 110 Y C 1.266 177.137 175.900 -0.047 0.000 1.196 110 Y CA 1.098 59.164 58.100 -0.057 0.000 2.514 110 Y CB -0.902 37.487 38.460 -0.119 0.000 1.231 110 Y HN 0.377 nan 8.280 nan 0.000 0.632 111 R N 0.729 120.998 120.500 -0.384 0.000 2.709 111 R HA 0.287 4.627 4.340 -0.000 0.000 0.272 111 R C -0.579 175.781 176.300 0.100 0.000 0.977 111 R CA 1.091 56.942 56.100 -0.415 0.000 1.105 111 R CB -0.267 29.693 30.300 -0.567 0.000 0.956 111 R HN 0.538 nan 8.270 nan 0.000 0.437 112 L N 1.848 123.295 121.223 0.374 0.000 2.516 112 L HA 0.418 4.758 4.340 -0.000 0.000 0.267 112 L C -1.491 175.467 176.870 0.146 0.000 0.957 112 L CA -0.518 54.483 54.840 0.270 0.000 0.860 112 L CB 1.701 43.874 42.059 0.189 0.000 1.265 112 L HN 0.698 nan 8.230 nan 0.000 0.403 113 K N 5.633 126.050 120.400 0.027 0.000 2.450 113 K HA 0.502 4.822 4.320 -0.000 0.000 0.257 113 K C -0.992 175.554 176.600 -0.089 0.000 0.953 113 K CA -0.696 55.494 56.287 -0.160 0.000 0.844 113 K CB 1.882 34.190 32.500 -0.319 0.000 1.103 113 K HN 0.623 nan 8.250 nan 0.000 0.429 114 I N 5.980 126.496 120.570 -0.089 0.000 2.353 114 I HA 0.432 4.602 4.170 -0.000 0.000 0.293 114 I C -1.081 175.121 176.117 0.141 0.000 0.992 114 I CA -0.132 61.223 61.300 0.092 0.000 1.268 114 I CB 0.742 38.886 38.000 0.242 0.000 1.387 114 I HN 0.746 nan 8.210 nan 0.000 0.478 115 L N 4.568 125.845 121.223 0.091 0.000 2.461 115 L HA 1.154 5.494 4.340 -0.000 0.000 0.242 115 L C -0.011 176.890 176.870 0.053 0.000 1.143 115 L CA -0.674 54.208 54.840 0.070 0.000 0.984 115 L CB 1.123 43.200 42.059 0.029 0.000 1.573 115 L HN 1.082 nan 8.230 nan 0.000 0.404 116 G N -0.447 108.373 108.800 0.034 0.000 2.357 116 G HA2 0.148 4.108 3.960 -0.000 0.000 0.643 116 G HA3 0.148 4.108 3.960 -0.000 0.000 0.643 116 G C -1.638 173.273 174.900 0.017 0.000 1.358 116 G CA -0.462 44.654 45.100 0.027 0.000 0.986 116 G HN 0.878 nan 8.290 nan 0.000 0.620 117 E N -0.861 119.348 120.200 0.015 0.000 2.285 117 E HA 0.683 5.033 4.350 -0.000 0.000 0.254 117 E C 0.398 177.003 176.600 0.008 0.000 1.011 117 E CA -0.344 56.061 56.400 0.009 0.000 0.873 117 E CB 1.596 31.302 29.700 0.009 0.000 1.229 117 E HN 2.275 nan 8.360 nan 0.000 0.422 118 G N 1.725 110.528 108.800 0.004 0.000 3.285 118 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.685 118 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.685 118 G C -0.479 174.418 174.900 -0.004 0.000 0.938 118 G CA -0.688 44.413 45.100 0.003 0.000 0.778 118 G HN 0.314 nan 8.290 nan 0.000 0.515 119 E N -0.041 120.155 120.200 -0.008 0.000 2.598 119 E HA 0.317 4.667 4.350 -0.000 0.000 0.273 119 E C 0.979 177.565 176.600 -0.023 0.000 1.029 119 E CA 1.084 57.474 56.400 -0.016 0.000 0.985 119 E CB 0.322 30.013 29.700 -0.016 0.000 0.988 119 E HN 1.523 nan 8.360 nan 0.000 0.460 120 A N 2.631 125.431 122.820 -0.033 0.000 2.306 120 A HA 0.449 4.769 4.320 -0.000 0.000 0.330 120 A C -0.173 177.379 177.584 -0.053 0.000 1.146 120 A CA -0.681 51.328 52.037 -0.047 0.000 0.827 120 A CB 0.732 19.696 19.000 -0.059 0.000 1.178 120 A HN 0.424 nan 8.150 nan 0.000 0.490 121 K N 1.827 122.186 120.400 -0.067 0.000 2.185 121 K HA 0.454 4.774 4.320 -0.000 0.000 0.269 121 K C -2.767 173.786 176.600 -0.077 0.000 0.987 121 K CA -1.644 54.602 56.287 -0.069 0.000 0.865 121 K CB 1.039 33.489 32.500 -0.082 0.000 1.090 121 K HN 0.366 nan 8.250 nan 0.000 0.450 122 P HA 0.030 nan 4.420 nan 0.000 0.264 122 P C -1.139 176.117 177.300 -0.073 0.000 1.193 122 P CA 0.140 63.200 63.100 -0.066 0.000 0.763 122 P CB 0.275 31.944 31.700 -0.052 0.000 0.810 123 L N -0.860 120.315 121.223 -0.079 0.000 3.196 123 L HA 0.396 4.736 4.340 -0.000 0.000 0.224 123 L C -1.495 175.326 176.870 -0.081 0.000 0.998 123 L CA -1.318 53.475 54.840 -0.079 0.000 1.067 123 L CB 0.589 42.590 42.059 -0.096 0.000 1.467 123 L HN -0.110 nan 8.230 nan 0.000 0.412 124 K N 1.393 121.755 120.400 -0.064 0.000 2.276 124 K HA 0.634 4.954 4.320 -0.000 0.000 0.283 124 K C -0.728 175.846 176.600 -0.043 0.000 1.044 124 K CA -0.389 55.866 56.287 -0.053 0.000 0.944 124 K CB 2.063 34.543 32.500 -0.033 0.000 1.012 124 K HN 0.620 nan 8.250 nan 0.000 0.472 125 V N 4.026 123.923 119.914 -0.027 0.000 2.380 125 V HA 0.215 4.335 4.120 -0.000 0.000 0.286 125 V C -0.883 175.287 176.094 0.127 0.000 1.015 125 V CA -0.812 61.507 62.300 0.032 0.000 0.834 125 V CB 1.617 33.462 31.823 0.036 0.000 1.009 125 V HN 0.402 nan 8.190 nan 0.000 0.428 126 V N 7.509 127.471 119.914 0.081 0.000 2.389 126 V HA 0.804 4.924 4.120 -0.000 0.000 0.264 126 V C 0.711 176.804 176.094 -0.002 0.000 1.049 126 V CA 0.697 63.030 62.300 0.055 0.000 0.932 126 V CB 0.324 32.144 31.823 -0.006 0.000 1.011 126 V HN 1.139 nan 8.190 nan 0.000 0.475 127 A N 3.435 126.237 122.820 -0.030 0.000 2.564 127 A HA 0.693 5.013 4.320 -0.000 0.000 0.288 127 A C 0.439 177.736 177.584 -0.478 0.000 1.164 127 A CA -0.501 51.346 52.037 -0.316 0.000 0.712 127 A CB 1.116 19.856 19.000 -0.434 0.000 1.303 127 A HN 0.714 nan 8.150 nan 0.000 0.418 128 H N -0.392 118.499 119.070 -0.299 0.000 2.465 128 H HA 0.461 5.017 4.556 -0.000 0.000 0.289 128 H C 0.700 175.842 175.328 -0.309 0.000 1.022 128 H CA 1.559 57.485 56.048 -0.203 0.000 1.340 128 H CB 0.592 30.325 29.762 -0.050 0.000 1.437 128 H HN 0.909 nan 8.280 nan 0.000 0.539 129 A N 0.205 122.742 122.820 -0.471 0.000 2.599 129 A HA 0.507 4.827 4.320 -0.000 0.000 0.294 129 A C -1.861 175.276 177.584 -0.745 0.000 1.055 129 A CA -0.636 51.094 52.037 -0.512 0.000 0.683 129 A CB 0.736 19.566 19.000 -0.283 0.000 1.278 129 A HN 0.024 nan 8.150 nan 0.000 0.412 130 F N 1.117 121.042 119.950 -0.042 0.000 2.540 130 F HA 0.606 5.133 4.527 -0.000 0.000 0.317 130 F C 1.046 176.816 175.800 -0.049 0.000 1.104 130 F CA -0.283 57.692 58.000 -0.042 0.000 0.913 130 F CB 2.261 41.243 39.000 -0.030 0.000 1.170 130 F HN 0.681 nan 8.300 nan 0.000 0.450 131 S N 1.429 117.199 115.700 0.117 0.000 2.596 131 S HA 0.201 4.671 4.470 -0.000 0.000 0.260 131 S C 1.038 175.675 174.600 0.062 0.000 1.336 131 S CA -0.620 57.609 58.200 0.049 0.000 0.993 131 S CB 0.938 64.152 63.200 0.024 0.000 0.923 131 S HN 0.747 nan 8.310 nan 0.000 0.567 132 K N 0.917 121.336 120.400 0.031 0.000 1.978 132 K HA -0.130 4.190 4.320 -0.000 0.000 0.214 132 K C 2.622 179.233 176.600 0.017 0.000 1.049 132 K CA 1.594 57.896 56.287 0.024 0.000 0.939 132 K CB -0.763 31.744 32.500 0.012 0.000 0.721 132 K HN 0.607 nan 8.250 nan 0.000 0.441 133 S N 0.937 116.644 115.700 0.013 0.000 2.392 133 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 133 S C 1.044 175.647 174.600 0.005 0.000 1.041 133 S CA 1.364 59.568 58.200 0.006 0.000 1.100 133 S CB -0.372 62.832 63.200 0.007 0.000 1.029 133 S HN 0.367 nan 8.310 nan 0.000 0.424 134 A N 1.938 124.770 122.820 0.020 0.000 2.906 134 A HA 0.546 4.866 4.320 -0.000 0.000 0.289 134 A C 0.546 178.138 177.584 0.012 0.000 1.675 134 A CA 0.040 52.089 52.037 0.020 0.000 1.372 134 A CB -0.477 18.552 19.000 0.048 0.000 1.091 134 A HN 0.774 nan 8.150 nan 0.000 0.579 135 L N 0.187 121.382 121.223 -0.048 0.000 3.583 135 L HA 0.029 4.369 4.340 -0.000 0.000 0.402 135 L C 0.850 177.661 176.870 -0.098 0.000 0.981 135 L CA 0.808 55.574 54.840 -0.122 0.000 1.807 135 L CB -0.793 41.233 42.059 -0.056 0.000 2.565 135 L HN 0.503 nan 8.230 nan 0.000 0.547 136 E N 0.960 121.128 120.200 -0.055 0.000 2.122 136 E HA -0.010 4.340 4.350 -0.000 0.000 0.190 136 E C 1.226 177.796 176.600 -0.050 0.000 0.977 136 E CA 0.617 56.990 56.400 -0.045 0.000 0.820 136 E CB 0.117 29.801 29.700 -0.026 0.000 0.770 136 E HN 0.435 nan 8.360 nan 0.000 0.462 137 K N 0.467 120.839 120.400 -0.047 0.000 2.555 137 K HA 0.007 4.327 4.320 -0.000 0.000 0.193 137 K C 1.136 177.697 176.600 -0.066 0.000 1.032 137 K CA 0.145 56.405 56.287 -0.045 0.000 1.004 137 K CB 0.202 32.683 32.500 -0.031 0.000 0.804 137 K HN -0.045 nan 8.250 nan 0.000 0.496 138 L N -0.140 121.027 121.223 -0.094 0.000 2.858 138 L HA 0.117 4.457 4.340 -0.000 0.000 0.251 138 L C 1.628 178.430 176.870 -0.113 0.000 1.149 138 L CA 0.467 55.232 54.840 -0.125 0.000 0.955 138 L CB 0.233 42.170 42.059 -0.205 0.000 1.289 138 L HN -0.138 nan 8.230 nan 0.000 0.542 139 K N 0.626 120.973 120.400 -0.088 0.000 2.057 139 K HA 0.013 4.333 4.320 -0.000 0.000 0.207 139 K C 0.930 177.493 176.600 -0.061 0.000 1.049 139 K CA 1.122 57.366 56.287 -0.072 0.000 0.931 139 K CB 0.010 32.478 32.500 -0.054 0.000 0.714 139 K HN 0.316 nan 8.250 nan 0.000 0.440 140 A N 1.023 123.810 122.820 -0.056 0.000 3.037 140 A HA 0.497 4.817 4.320 -0.000 0.000 0.272 140 A C -0.518 177.034 177.584 -0.053 0.000 1.723 140 A CA 0.333 52.342 52.037 -0.047 0.000 1.413 140 A CB -0.878 18.099 19.000 -0.039 0.000 1.112 140 A HN 0.485 nan 8.150 nan 0.000 0.606 141 A N 0.154 122.940 122.820 -0.057 0.000 1.997 141 A HA 0.458 4.777 4.320 -0.000 0.000 0.385 141 A C 0.653 178.192 177.584 -0.075 0.000 0.995 141 A CA 0.617 52.619 52.037 -0.059 0.000 0.566 141 A CB -1.349 17.622 19.000 -0.050 0.000 2.157 141 A HN 2.888 nan 8.150 nan 0.000 0.333 142 G N -0.024 108.726 108.800 -0.083 0.000 2.322 142 G HA2 0.845 4.805 3.960 -0.000 0.000 0.295 142 G HA3 0.845 4.805 3.960 -0.000 0.000 0.295 142 G C 0.003 174.837 174.900 -0.110 0.000 1.369 142 G CA 0.557 45.595 45.100 -0.104 0.000 0.821 142 G HN 2.304 nan 8.290 nan 0.000 0.536 143 G N -1.398 107.327 108.800 -0.125 0.000 2.489 143 G HA2 0.606 4.566 3.960 -0.000 0.000 0.327 143 G HA3 0.606 4.566 3.960 -0.000 0.000 0.327 143 G C -0.563 174.235 174.900 -0.170 0.000 1.189 143 G CA -0.179 44.855 45.100 -0.110 0.000 0.962 143 G HN 0.616 nan 8.290 nan 0.000 0.486 144 E N 0.741 120.875 120.200 -0.109 0.000 3.896 144 E HA 0.277 4.627 4.350 -0.000 0.000 0.217 144 E C -2.255 174.390 176.600 0.075 0.000 1.150 144 E CA -1.360 54.978 56.400 -0.104 0.000 1.338 144 E CB 0.756 30.404 29.700 -0.086 0.000 1.242 144 E HN 0.193 nan 8.360 nan 0.000 0.435 145 P HA 0.055 nan 4.420 nan 0.000 0.270 145 P C -0.594 176.832 177.300 0.209 0.000 1.223 145 P CA -0.240 62.943 63.100 0.137 0.000 0.785 145 P CB 1.335 33.097 31.700 0.104 0.000 0.923 146 V N 2.264 122.233 119.914 0.093 0.000 3.554 146 V HA 0.199 4.319 4.120 -0.000 0.000 0.309 146 V C 1.194 177.294 176.094 0.010 0.000 1.435 146 V CA -0.534 61.803 62.300 0.063 0.000 0.978 146 V CB 0.464 32.342 31.823 0.091 0.000 1.144 146 V HN 0.498 nan 8.190 nan 0.000 0.479 147 L N 0.732 121.980 121.223 0.042 0.000 2.592 147 L HA -0.296 4.044 4.340 -0.000 0.000 0.223 147 L C 0.367 177.280 176.870 0.071 0.000 1.166 147 L CA 3.079 57.961 54.840 0.070 0.000 0.817 147 L CB -0.789 41.301 42.059 0.051 0.000 0.996 147 L HN 0.830 nan 8.230 nan 0.000 0.423 148 L N -2.952 118.279 121.223 0.013 0.000 0.584 148 L HA -0.192 4.148 4.340 -0.000 0.000 0.356 148 L C 0.925 177.807 176.870 0.020 0.000 0.944 148 L CA 1.042 55.874 54.840 -0.012 0.000 1.223 148 L CB -0.914 41.090 42.059 -0.092 0.000 0.011 148 L HN 0.533 nan 8.230 nan 0.000 0.091 149 E N -0.725 119.481 120.200 0.009 0.000 2.494 149 E HA -0.308 4.042 4.350 -0.000 0.000 0.249 149 E C 0.645 177.256 176.600 0.018 0.000 1.184 149 E CA 0.790 57.200 56.400 0.016 0.000 0.727 149 E CB -0.386 29.328 29.700 0.024 0.000 1.281 149 E HN 0.940 nan 8.360 nan 0.000 0.405 150 A N 0.000 122.830 122.820 0.016 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.047 52.037 0.017 0.000 0.836 150 A CB 0.000 19.009 19.000 0.015 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486