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 3oi1_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 -1.598 119.625 121.223 0.000 0.000 3.355 6 L HA 0.570 4.910 4.340 0.000 0.000 0.251 6 L C -0.166 176.704 176.870 0.000 0.000 0.980 6 L CA -0.816 54.024 54.840 0.000 0.000 1.051 6 L CB 1.373 43.432 42.059 0.000 0.000 1.710 6 L HN 0.100 nan 8.230 nan 0.000 0.469 7 R N 1.443 121.943 120.500 -0.000 0.000 2.075 7 R HA 0.258 4.598 4.340 0.000 0.000 0.232 7 R C -1.418 174.882 176.300 -0.000 0.000 1.126 7 R CA 1.251 57.351 56.100 -0.000 0.000 0.963 7 R CB -1.346 28.954 30.300 -0.000 0.000 0.858 7 R HN 0.689 nan 8.270 nan 0.000 0.435 8 P HA -0.045 nan 4.420 nan 0.000 0.278 8 P C -0.761 176.539 177.300 -0.000 0.000 1.270 8 P CA -0.219 62.881 63.100 -0.000 0.000 0.800 8 P CB 0.091 31.790 31.700 -0.000 0.000 1.142 9 N N 1.283 119.983 118.700 -0.000 0.000 1.830 9 N HA -0.174 4.566 4.740 0.000 0.000 0.306 9 N C -1.644 173.866 175.510 0.000 0.000 1.266 9 N CA 0.138 53.188 53.050 -0.000 0.000 0.920 9 N CB 0.206 38.693 38.487 -0.000 0.000 1.234 9 N HN 0.293 nan 8.380 nan 0.000 0.498 10 P HA 0.122 nan 4.420 nan 0.000 0.308 10 P C 0.403 177.704 177.300 0.000 0.000 1.311 10 P CA 0.176 63.276 63.100 0.000 0.000 1.044 10 P CB 0.540 32.240 31.700 0.000 0.000 1.561 11 G N 1.480 110.280 108.800 0.000 0.000 2.343 11 G HA2 0.345 4.305 3.960 0.000 0.000 0.254 11 G HA3 0.345 4.305 3.960 0.000 0.000 0.254 11 G C 0.282 175.182 174.900 0.001 0.000 1.277 11 G CA 0.456 45.556 45.100 0.000 0.000 0.909 11 G HN 0.365 nan 8.290 nan 0.000 0.502 12 A N 2.248 125.069 122.820 0.001 0.000 1.471 12 A HA -0.181 4.139 4.320 0.000 0.000 0.276 12 A C 0.899 178.484 177.584 0.001 0.000 1.128 12 A CA 1.071 53.109 52.037 0.001 0.000 1.196 12 A CB -1.315 17.686 19.000 0.001 0.000 0.891 12 A HN 1.404 nan 8.150 nan 0.000 0.172 13 N N 1.475 120.176 118.700 0.001 0.000 2.317 13 N HA 0.404 5.144 4.740 0.000 0.000 0.245 13 N C -0.099 175.412 175.510 0.002 0.000 1.294 13 N CA -0.539 52.512 53.050 0.001 0.000 0.924 13 N CB 0.323 38.811 38.487 0.002 0.000 1.186 13 N HN 0.470 nan 8.380 nan 0.000 0.495 14 K N 0.429 120.830 120.400 0.002 0.000 2.256 14 K HA -0.011 4.309 4.320 0.000 0.000 0.213 14 K C -0.479 176.122 176.600 0.002 0.000 1.182 14 K CA 0.618 56.906 56.287 0.002 0.000 1.224 14 K CB -0.462 32.039 32.500 0.002 0.000 1.197 14 K HN 0.476 nan 8.250 nan 0.000 0.223 15 R N 0.320 120.822 120.500 0.002 0.000 2.189 15 R HA -0.049 4.291 4.340 0.000 0.000 0.157 15 R C 0.374 176.676 176.300 0.003 0.000 1.101 15 R CA -0.100 56.002 56.100 0.003 0.000 0.700 15 R CB -0.307 29.995 30.300 0.003 0.000 1.317 15 R HN 0.376 nan 8.270 nan 0.000 0.397 16 R N 0.999 121.501 120.500 0.002 0.000 2.112 16 R HA 0.120 4.460 4.340 0.000 0.000 0.216 16 R C 1.020 177.322 176.300 0.002 0.000 1.080 16 R CA 1.442 57.543 56.100 0.002 0.000 0.996 16 R CB -0.115 30.186 30.300 0.002 0.000 0.902 16 R HN 0.189 nan 8.270 nan 0.000 0.449 17 K N 0.627 121.029 120.400 0.002 0.000 2.852 17 K HA -0.259 4.061 4.320 0.000 0.000 0.248 17 K C 0.088 176.689 176.600 0.003 0.000 0.967 17 K CA 0.804 57.092 56.287 0.003 0.000 0.724 17 K CB -0.561 31.941 32.500 0.004 0.000 1.223 17 K HN 0.255 nan 8.250 nan 0.000 0.480 18 R N 0.736 121.237 120.500 0.002 0.000 2.475 18 R HA -0.081 4.259 4.340 0.000 0.000 0.215 18 R C -0.124 176.177 176.300 0.001 0.000 1.369 18 R CA 1.168 57.269 56.100 0.002 0.000 1.306 18 R CB -0.697 29.604 30.300 0.001 0.000 0.823 18 R HN 0.246 nan 8.270 nan 0.000 0.491 19 V N -0.366 119.550 119.914 0.002 0.000 2.223 19 V HA 0.297 4.417 4.120 0.000 0.000 0.249 19 V C 1.269 177.364 176.094 0.002 0.000 1.233 19 V CA -0.843 61.458 62.300 0.002 0.000 1.131 19 V CB 0.352 32.176 31.823 0.003 0.000 1.298 19 V HN 0.168 nan 8.190 nan 0.000 0.498 20 G N 4.054 112.854 108.800 0.001 0.000 2.720 20 G HA2 0.186 4.146 3.960 0.000 0.000 0.237 20 G HA3 0.186 4.146 3.960 0.000 0.000 0.237 20 G C 0.390 175.289 174.900 -0.001 0.000 1.239 20 G CA -0.634 44.465 45.100 -0.001 0.000 0.847 20 G HN 0.997 nan 8.290 nan 0.000 0.593 21 R N 0.853 121.350 120.500 -0.005 0.000 2.204 21 R HA 0.427 4.767 4.340 0.000 0.000 0.341 21 R C 0.202 176.494 176.300 -0.013 0.000 1.035 21 R CA -0.384 55.713 56.100 -0.006 0.000 0.887 21 R CB 0.686 30.980 30.300 -0.009 0.000 1.114 21 R HN 0.469 nan 8.270 nan 0.000 0.473 22 G N 4.486 113.282 108.800 -0.007 0.000 2.360 22 G HA2 0.289 4.249 3.960 0.000 0.000 0.279 22 G HA3 0.289 4.249 3.960 0.000 0.000 0.279 22 G C -2.277 172.616 174.900 -0.012 0.000 1.189 22 G CA -1.127 43.967 45.100 -0.010 0.000 0.941 22 G HN 0.523 nan 8.290 nan 0.000 0.445 23 P HA 0.502 nan 4.420 nan 0.000 0.285 23 P C -0.045 177.243 177.300 -0.020 0.000 1.448 23 P CA -0.427 62.655 63.100 -0.031 0.000 0.953 23 P CB 1.390 33.055 31.700 -0.060 0.000 1.175 24 G N 0.806 109.601 108.800 -0.009 0.000 2.348 24 G HA2 0.380 4.340 3.960 0.000 0.000 0.196 24 G HA3 0.380 4.340 3.960 0.000 0.000 0.196 24 G C -0.551 174.352 174.900 0.005 0.000 2.862 24 G CA -0.204 44.894 45.100 -0.004 0.000 0.802 24 G HN 0.343 nan 8.290 nan 0.000 0.500 25 S N -0.690 115.016 115.700 0.010 0.000 4.335 25 S HA 0.739 5.209 4.470 0.000 0.000 0.258 25 S C 0.991 175.606 174.600 0.024 0.000 0.994 25 S CA 0.359 58.572 58.200 0.021 0.000 1.232 25 S CB 0.366 63.588 63.200 0.035 0.000 1.887 25 S HN 1.709 nan 8.310 nan 0.000 0.421 26 G N -0.198 108.628 108.800 0.043 0.000 3.258 26 G HA2 0.295 4.255 3.960 0.000 0.000 0.175 26 G HA3 0.295 4.255 3.960 0.000 0.000 0.175 26 G C -0.542 174.396 174.900 0.064 0.000 1.261 26 G CA -0.014 45.110 45.100 0.039 0.000 0.881 26 G HN 0.619 nan 8.290 nan 0.000 0.851 27 H N -0.349 118.721 119.070 -0.001 0.000 2.538 27 H HA 0.569 5.125 4.556 -0.000 0.000 0.353 27 H C 0.777 176.104 175.328 -0.002 0.000 1.109 27 H CA 0.768 56.816 56.048 -0.001 0.000 1.192 27 H CB 1.640 31.401 29.762 -0.000 0.000 1.555 27 H HN 0.708 nan 8.280 nan 0.000 0.518 28 G N 2.956 111.625 108.800 -0.218 0.000 2.488 28 G HA2 -0.263 3.697 3.960 0.000 0.000 0.237 28 G HA3 -0.263 3.697 3.960 0.000 0.000 0.237 28 G C -0.974 173.887 174.900 -0.066 0.000 1.209 28 G CA -0.275 44.790 45.100 -0.059 0.000 0.929 28 G HN 0.713 nan 8.290 nan 0.000 0.578 29 K N 1.142 121.528 120.400 -0.024 0.000 2.448 29 K HA 0.635 4.955 4.320 0.000 0.000 0.278 29 K C 0.434 177.020 176.600 -0.023 0.000 1.009 29 K CA 1.027 57.296 56.287 -0.030 0.000 0.995 29 K CB 0.794 33.271 32.500 -0.037 0.000 0.917 29 K HN 0.839 nan 8.250 nan 0.000 0.481 30 T N -0.150 114.389 114.554 -0.025 0.000 2.686 30 T HA 0.495 4.845 4.350 0.000 0.000 0.308 30 T C 0.228 174.920 174.700 -0.014 0.000 1.667 30 T CA -0.421 61.669 62.100 -0.016 0.000 0.987 30 T CB 0.967 69.823 68.868 -0.019 0.000 1.652 30 T HN 0.526 nan 8.240 nan 0.000 0.496 31 A N 0.999 123.814 122.820 -0.008 0.000 4.346 31 A HA -0.363 3.957 4.320 0.000 0.000 0.347 31 A C 1.989 179.570 177.584 -0.005 0.000 1.963 31 A CA 4.233 56.267 52.037 -0.005 0.000 0.814 31 A CB -2.768 16.230 19.000 -0.004 0.000 1.285 31 A HN 1.904 nan 8.150 nan 0.000 0.412 32 T N -1.939 112.614 114.554 -0.002 0.000 3.093 32 T HA 0.187 4.537 4.350 0.000 0.000 0.270 32 T C 0.851 175.548 174.700 -0.005 0.000 1.170 32 T CA 1.581 63.682 62.100 0.003 0.000 1.072 32 T CB -0.445 68.430 68.868 0.013 0.000 0.863 32 T HN 1.227 nan 8.240 nan 0.000 0.562 33 R N 0.146 120.635 120.500 -0.018 0.000 3.618 33 R HA -0.039 4.301 4.340 0.000 0.000 0.580 33 R C 0.666 176.922 176.300 -0.074 0.000 0.243 33 R CA 0.830 56.906 56.100 -0.040 0.000 1.793 33 R CB -1.297 28.980 30.300 -0.038 0.000 0.969 33 R HN 0.610 nan 8.270 nan 0.000 0.583 34 G N 3.534 112.254 108.800 -0.134 0.000 2.279 34 G HA2 0.102 4.062 3.960 0.000 0.000 0.285 34 G HA3 0.102 4.062 3.960 0.000 0.000 0.285 34 G C 0.159 174.778 174.900 -0.468 0.000 0.910 34 G CA 1.249 46.201 45.100 -0.247 0.000 1.477 34 G HN 1.159 nan 8.290 nan 0.000 0.385 35 H N -0.733 118.334 119.070 -0.005 0.000 2.858 35 H HA -0.285 4.271 4.556 -0.000 0.000 0.295 35 H C 0.296 175.622 175.328 -0.004 0.000 0.894 35 H CA 0.930 56.975 56.048 -0.005 0.000 1.137 35 H CB -0.473 29.286 29.762 -0.004 0.000 1.049 35 H HN 0.588 nan 8.280 nan 0.000 0.726 36 K N -0.197 120.318 120.400 0.192 0.000 1.984 36 K HA 0.050 4.370 4.320 0.000 0.000 0.160 36 K C 1.391 178.030 176.600 0.065 0.000 2.589 36 K CA 0.803 57.165 56.287 0.125 0.000 1.234 36 K CB -0.868 31.678 32.500 0.077 0.000 2.858 36 K HN 1.033 nan 8.250 nan 0.000 0.360 37 G N 1.734 110.560 108.800 0.045 0.000 2.284 37 G HA2 -0.436 3.524 3.960 0.000 0.000 0.268 37 G HA3 -0.436 3.524 3.960 0.000 0.000 0.268 37 G C 0.476 175.386 174.900 0.016 0.000 0.980 37 G CA 2.343 47.458 45.100 0.026 0.000 0.631 37 G HN 0.548 nan 8.290 nan 0.000 0.548 38 Q N -3.673 116.137 119.800 0.016 0.000 1.678 38 Q HA 0.707 5.047 4.340 0.000 0.000 0.146 38 Q C 0.152 176.157 176.000 0.008 0.000 0.446 38 Q CA -0.170 55.639 55.803 0.010 0.000 0.743 38 Q CB 0.807 29.551 28.738 0.009 0.000 0.832 38 Q HN 0.199 nan 8.270 nan 0.000 0.227 39 K N -0.724 119.681 120.400 0.009 0.000 3.191 39 K HA 0.165 4.485 4.320 0.000 0.000 0.325 39 K C -0.801 175.803 176.600 0.007 0.000 1.105 39 K CA 0.333 56.624 56.287 0.007 0.000 0.843 39 K CB 0.871 33.373 32.500 0.003 0.000 1.452 39 K HN 0.378 nan 8.250 nan 0.000 0.393 40 S N 0.550 116.253 115.700 0.005 0.000 3.205 40 S HA -0.244 4.226 4.470 0.000 0.000 0.399 40 S C -0.426 174.182 174.600 0.013 0.000 1.028 40 S CA 1.491 59.694 58.200 0.006 0.000 1.112 40 S CB -0.644 62.556 63.200 0.000 0.000 0.878 40 S HN 0.256 nan 8.310 nan 0.000 0.487 41 R N -0.065 120.446 120.500 0.018 0.000 2.507 41 R HA 0.457 4.797 4.340 0.000 0.000 0.298 41 R C 0.420 176.736 176.300 0.026 0.000 1.087 41 R CA 0.343 56.461 56.100 0.031 0.000 0.917 41 R CB 0.924 31.249 30.300 0.042 0.000 1.173 41 R HN 0.368 nan 8.270 nan 0.000 0.472 42 S N -0.601 115.113 115.700 0.022 0.000 2.650 42 S HA 0.013 4.483 4.470 0.000 0.000 0.140 42 S C 0.758 175.364 174.600 0.011 0.000 0.731 42 S CA 0.309 58.517 58.200 0.014 0.000 1.689 42 S CB -0.358 62.848 63.200 0.011 0.000 1.068 42 S HN 0.772 nan 8.310 nan 0.000 0.553 43 G N 0.030 108.838 108.800 0.012 0.000 4.470 43 G HA2 0.506 4.466 3.960 0.000 0.000 0.220 43 G HA3 0.506 4.466 3.960 0.000 0.000 0.220 43 G C 0.613 175.520 174.900 0.012 0.000 0.780 43 G CA 0.592 45.698 45.100 0.010 0.000 0.977 43 G HN 1.903 nan 8.290 nan 0.000 0.749 44 G N -0.343 108.466 108.800 0.015 0.000 2.220 44 G HA2 0.438 4.398 3.960 0.000 0.000 0.232 44 G HA3 0.438 4.398 3.960 0.000 0.000 0.232 44 G C -0.501 174.409 174.900 0.017 0.000 1.680 44 G CA -0.127 44.984 45.100 0.017 0.000 0.922 44 G HN 0.625 nan 8.290 nan 0.000 0.723 45 L N 1.106 122.343 121.223 0.023 0.000 2.721 45 L HA 0.737 5.077 4.340 0.000 0.000 0.154 45 L C 1.881 178.765 176.870 0.023 0.000 1.831 45 L CA -0.247 54.605 54.840 0.021 0.000 2.816 45 L CB 0.941 43.016 42.059 0.026 0.000 3.008 45 L HN 0.682 nan 8.230 nan 0.000 0.696 46 K N -2.299 118.121 120.400 0.033 0.000 2.603 46 K HA 0.116 4.436 4.320 0.000 0.000 0.205 46 K C 0.290 176.958 176.600 0.114 0.000 1.500 46 K CA 0.114 56.431 56.287 0.050 0.000 1.059 46 K CB 0.812 33.313 32.500 0.002 0.000 1.416 46 K HN 0.542 nan 8.250 nan 0.000 0.562 47 D N -1.419 119.043 120.400 0.104 0.000 2.326 47 D HA 0.067 4.707 4.640 0.000 0.000 0.095 47 D C -1.418 174.921 176.300 0.066 0.000 1.442 47 D CA 0.015 54.081 54.000 0.109 0.000 1.342 47 D CB -0.080 40.824 40.800 0.174 0.000 2.455 47 D HN -0.033 nan 8.370 nan 0.000 0.200 48 P HA 0.099 nan 4.420 nan 0.000 0.216 48 P C 1.023 178.365 177.300 0.070 0.000 1.156 48 P CA 0.594 63.743 63.100 0.080 0.000 0.855 48 P CB 0.791 32.522 31.700 0.051 0.000 0.786 49 R N 0.362 120.879 120.500 0.030 0.000 2.432 49 R HA -0.259 4.081 4.340 0.000 0.000 0.257 49 R C 1.990 178.278 176.300 -0.019 0.000 0.985 49 R CA 2.888 58.986 56.100 -0.003 0.000 0.228 49 R CB -1.511 28.775 30.300 -0.022 0.000 0.600 49 R HN 0.398 nan 8.270 nan 0.000 0.228 50 R N 0.613 121.065 120.500 -0.081 0.000 2.480 50 R HA 0.251 4.591 4.340 0.000 0.000 0.277 50 R C -0.720 175.488 176.300 -0.153 0.000 1.008 50 R CA 0.106 56.088 56.100 -0.196 0.000 1.090 50 R CB 0.490 30.549 30.300 -0.401 0.000 1.234 50 R HN 0.072 nan 8.270 nan 0.000 0.549 51 F N 0.559 120.509 119.950 0.000 0.000 2.622 51 F HA 0.483 5.010 4.527 0.000 0.000 0.318 51 F C -0.603 175.197 175.800 -0.001 0.000 1.135 51 F CA -0.965 57.035 58.000 0.000 0.000 1.015 51 F CB 2.196 41.196 39.000 0.001 0.000 1.275 51 F HN 0.097 nan 8.300 nan 0.000 0.457 52 E N 0.302 120.630 120.200 0.213 0.000 6.007 52 E HA 0.423 4.773 4.350 0.000 0.000 0.552 52 E C 0.214 176.831 176.600 0.028 0.000 1.309 52 E CA 0.737 57.169 56.400 0.055 0.000 3.037 52 E CB -0.480 29.240 29.700 0.033 0.000 0.788 52 E HN 1.053 nan 8.360 nan 0.000 0.263 53 G N -0.456 108.339 108.800 -0.008 0.000 2.397 53 G HA2 0.176 4.136 3.960 0.000 0.000 0.211 53 G HA3 0.176 4.136 3.960 0.000 0.000 0.211 53 G C 1.088 175.967 174.900 -0.035 0.000 1.077 53 G CA 0.928 46.021 45.100 -0.012 0.000 0.649 53 G HN 1.912 nan 8.290 nan 0.000 0.511 54 G N -0.024 108.746 108.800 -0.051 0.000 2.248 54 G HA2 -0.039 3.921 3.960 0.000 0.000 0.252 54 G HA3 -0.039 3.921 3.960 0.000 0.000 0.252 54 G C 0.503 175.388 174.900 -0.025 0.000 1.085 54 G CA 1.549 46.609 45.100 -0.067 0.000 0.845 54 G HN 1.220 nan 8.290 nan 0.000 0.494 55 R N -0.861 119.640 120.500 0.002 0.000 1.966 55 R HA 0.570 4.910 4.340 0.000 0.000 0.191 55 R C 0.948 177.265 176.300 0.028 0.000 1.542 55 R CA 1.030 57.138 56.100 0.014 0.000 1.210 55 R CB 0.446 30.756 30.300 0.018 0.000 1.039 55 R HN 0.475 nan 8.270 nan 0.000 0.476 56 S N -0.288 115.441 115.700 0.049 0.000 3.895 56 S HA 0.074 4.544 4.470 0.000 0.000 0.096 56 S C -0.327 174.311 174.600 0.063 0.000 0.858 56 S CA 0.193 58.425 58.200 0.054 0.000 0.827 56 S CB 0.166 63.386 63.200 0.033 0.000 1.078 56 S HN 0.654 nan 8.310 nan 0.000 0.717 57 T N 0.992 115.603 114.554 0.096 0.000 12.180 57 T HA -0.381 3.969 4.350 0.000 0.000 0.419 57 T C 0.767 175.494 174.700 0.045 0.000 1.441 57 T CA 2.399 64.551 62.100 0.087 0.000 2.389 57 T CB -1.445 67.467 68.868 0.073 0.000 2.860 57 T HN 1.251 nan 8.240 nan 0.000 0.855 58 T N -0.080 114.493 114.554 0.031 0.000 4.792 58 T HA -0.063 4.287 4.350 0.000 0.000 0.313 58 T C 0.100 174.805 174.700 0.007 0.000 1.042 58 T CA 0.630 62.739 62.100 0.015 0.000 2.281 58 T CB -1.626 67.248 68.868 0.010 0.000 1.852 58 T HN 0.683 nan 8.240 nan 0.000 1.043 59 L N -0.246 120.985 121.223 0.014 0.000 2.910 59 L HA 0.545 4.885 4.340 0.000 0.000 0.252 59 L C 1.757 178.634 176.870 0.012 0.000 1.195 59 L CA -0.042 54.802 54.840 0.007 0.000 1.003 59 L CB 0.005 42.073 42.059 0.015 0.000 1.328 59 L HN 0.450 nan 8.230 nan 0.000 0.540 60 M N -0.056 119.552 119.600 0.014 0.000 2.236 60 M HA 0.035 4.515 4.480 0.000 0.000 0.266 60 M C 0.403 176.707 176.300 0.007 0.000 1.070 60 M CA 0.439 55.747 55.300 0.013 0.000 1.137 60 M CB 0.220 32.828 32.600 0.014 0.000 1.378 60 M HN 0.241 nan 8.290 nan 0.000 0.426 61 R N 2.453 122.956 120.500 0.005 0.000 2.489 61 R HA 0.190 4.530 4.340 0.000 0.000 0.287 61 R C -0.327 175.974 176.300 0.001 0.000 1.053 61 R CA -0.034 56.067 56.100 0.002 0.000 1.036 61 R CB -1.002 29.297 30.300 -0.001 0.000 0.966 61 R HN 0.190 nan 8.270 nan 0.000 0.432 62 L N 1.029 122.252 121.223 0.001 0.000 2.464 62 L HA 0.490 4.830 4.340 0.000 0.000 0.264 62 L C -1.513 175.356 176.870 -0.001 0.000 1.199 62 L CA -1.695 53.145 54.840 0.000 0.000 0.818 62 L CB -0.440 41.620 42.059 0.001 0.000 1.102 62 L HN 0.642 nan 8.230 nan 0.000 0.473 63 P HA 0.249 nan 4.420 nan 0.000 0.207 63 P C 0.415 177.714 177.300 -0.001 0.000 1.873 63 P CA -0.531 62.568 63.100 -0.002 0.000 1.100 63 P CB 1.007 32.705 31.700 -0.003 0.000 1.831 64 K N 1.952 122.351 120.400 -0.001 0.000 2.211 64 K HA -0.145 4.175 4.320 0.000 0.000 0.204 64 K C 0.802 177.401 176.600 -0.001 0.000 1.047 64 K CA 0.471 56.758 56.287 -0.000 0.000 0.935 64 K CB -0.014 32.486 32.500 -0.000 0.000 0.728 64 K HN 0.195 nan 8.250 nan 0.000 0.452 65 R N 1.230 121.729 120.500 -0.001 0.000 2.723 65 R HA -0.032 4.308 4.340 0.000 0.000 0.358 65 R C 0.167 176.467 176.300 -0.001 0.000 0.966 65 R CA 0.180 56.280 56.100 -0.001 0.000 1.022 65 R CB -0.271 30.028 30.300 -0.003 0.000 0.945 65 R HN 0.266 nan 8.270 nan 0.000 0.420 66 G N 2.925 111.726 108.800 0.000 0.000 2.532 66 G HA2 0.342 4.302 3.960 0.000 0.000 0.291 66 G HA3 0.342 4.302 3.960 0.000 0.000 0.291 66 G C -0.395 174.506 174.900 0.001 0.000 1.349 66 G CA -0.774 44.327 45.100 0.001 0.000 1.038 66 G HN 0.727 nan 8.290 nan 0.000 0.518 67 M N -0.180 119.422 119.600 0.002 0.000 3.797 67 M HA -0.177 4.303 4.480 0.000 0.000 0.160 67 M C 0.535 176.836 176.300 0.002 0.000 1.488 67 M CA 1.051 56.353 55.300 0.003 0.000 1.019 67 M CB -0.833 31.770 32.600 0.004 0.000 1.326 67 M HN 0.796 nan 8.290 nan 0.000 0.403 68 Q N 2.622 122.423 119.800 0.001 0.000 2.038 68 Q HA 0.570 4.910 4.340 0.000 0.000 0.240 68 Q C 0.338 176.338 176.000 -0.000 0.000 0.831 68 Q CA -0.190 55.613 55.803 0.000 0.000 1.068 68 Q CB 0.952 29.689 28.738 -0.001 0.000 1.241 68 Q HN 1.433 nan 8.270 nan 0.000 0.435 69 G N 1.172 109.972 108.800 0.001 0.000 3.313 69 G HA2 -0.062 3.898 3.960 0.000 0.000 0.659 69 G HA3 -0.062 3.898 3.960 0.000 0.000 0.659 69 G C -1.373 173.527 174.900 0.001 0.000 1.286 69 G CA -0.688 44.412 45.100 0.001 0.000 1.077 69 G HN 0.210 nan 8.290 nan 0.000 0.551 70 Q N 0.349 120.150 119.800 0.001 0.000 2.199 70 Q HA 0.733 5.073 4.340 0.000 0.000 0.205 70 Q C 1.463 177.463 176.000 0.000 0.000 1.001 70 Q CA 0.123 55.927 55.803 0.001 0.000 1.019 70 Q CB 1.616 30.355 28.738 0.002 0.000 1.132 70 Q HN 1.003 nan 8.270 nan 0.000 0.530 71 V N 0.757 120.671 119.914 0.001 0.000 2.591 71 V HA 0.003 4.123 4.120 0.000 0.000 0.249 71 V C -1.240 174.853 176.094 -0.001 0.000 1.053 71 V CA 1.095 63.395 62.300 -0.000 0.000 1.068 71 V CB -0.735 31.088 31.823 0.000 0.000 0.689 71 V HN 0.829 nan 8.190 nan 0.000 0.462 72 P HA 0.396 nan 4.420 nan 0.000 0.261 72 P C 0.662 177.960 177.300 -0.002 0.000 1.268 72 P CA 0.994 64.093 63.100 -0.002 0.000 0.833 72 P CB 0.167 31.866 31.700 -0.001 0.000 1.231 73 G N 0.850 109.649 108.800 -0.001 0.000 2.512 73 G HA2 -0.259 3.701 3.960 0.000 0.000 0.240 73 G HA3 -0.259 3.701 3.960 0.000 0.000 0.240 73 G C -0.310 174.589 174.900 -0.001 0.000 1.246 73 G CA -0.170 44.929 45.100 -0.001 0.000 0.919 73 G HN 0.469 nan 8.290 nan 0.000 0.577 74 E N 0.284 120.483 120.200 -0.002 0.000 3.014 74 E HA 0.082 4.432 4.350 0.000 0.000 0.293 74 E C 0.618 177.219 176.600 0.001 0.000 0.949 74 E CA 1.450 57.849 56.400 -0.001 0.000 0.993 74 E CB -0.005 29.692 29.700 -0.005 0.000 1.019 74 E HN 0.839 nan 8.360 nan 0.000 0.480 75 I N 2.565 123.138 120.570 0.005 0.000 2.468 75 I HA 0.230 4.400 4.170 0.000 0.000 0.284 75 I C -0.302 175.821 176.117 0.010 0.000 1.038 75 I CA -1.197 60.107 61.300 0.007 0.000 1.083 75 I CB 1.238 39.245 38.000 0.010 0.000 1.223 75 I HN 0.414 nan 8.210 nan 0.000 0.443 76 K N 7.531 127.935 120.400 0.006 0.000 2.253 76 K HA 0.025 4.345 4.320 0.000 0.000 0.273 76 K C 0.077 176.693 176.600 0.027 0.000 1.118 76 K CA 0.355 56.647 56.287 0.009 0.000 1.100 76 K CB 0.084 32.583 32.500 -0.003 0.000 0.932 76 K HN 0.740 nan 8.250 nan 0.000 0.433 77 R N 3.618 124.140 120.500 0.038 0.000 2.873 77 R HA 0.611 4.951 4.340 0.000 0.000 0.264 77 R C -2.392 173.952 176.300 0.073 0.000 1.026 77 R CA -2.100 54.030 56.100 0.050 0.000 1.002 77 R CB 0.435 30.761 30.300 0.044 0.000 1.174 77 R HN 0.266 nan 8.270 nan 0.000 0.488 78 P HA 0.156 nan 4.420 nan 0.000 0.276 78 P C -1.161 176.037 177.300 -0.170 0.000 1.230 78 P CA -0.375 62.689 63.100 -0.060 0.000 0.776 78 P CB 0.724 32.263 31.700 -0.269 0.000 0.888 79 R N 2.278 122.675 120.500 -0.171 0.000 2.514 79 R HA 0.599 4.939 4.340 0.000 0.000 0.301 79 R C -0.701 175.364 176.300 -0.393 0.000 0.962 79 R CA -0.731 55.291 56.100 -0.130 0.000 0.882 79 R CB 0.933 31.259 30.300 0.043 0.000 1.143 79 R HN 0.373 nan 8.270 nan 0.000 0.452 80 Y N 0.835 121.074 120.300 -0.102 0.000 2.409 80 Y HA 0.239 4.789 4.550 0.000 0.000 0.339 80 Y C 0.067 175.929 175.900 -0.063 0.000 1.033 80 Y CA -0.750 57.276 58.100 -0.122 0.000 1.094 80 Y CB 2.331 40.724 38.460 -0.111 0.000 1.210 80 Y HN 0.541 nan 8.280 nan 0.000 0.456 81 Q N 2.271 122.121 119.800 0.082 0.000 2.341 81 Q HA 0.581 4.921 4.340 0.000 0.000 0.268 81 Q C -0.246 175.780 176.000 0.042 0.000 1.013 81 Q CA -0.825 55.009 55.803 0.053 0.000 0.798 81 Q CB 1.407 30.163 28.738 0.031 0.000 1.253 81 Q HN 0.919 nan 8.270 nan 0.000 0.457 82 G N 1.530 110.346 108.800 0.027 0.000 2.614 82 G HA2 0.361 4.321 3.960 0.000 0.000 0.239 82 G HA3 0.361 4.321 3.960 0.000 0.000 0.239 82 G C -0.990 173.906 174.900 -0.007 0.000 1.240 82 G CA -0.202 44.898 45.100 -0.001 0.000 0.842 82 G HN 0.680 nan 8.290 nan 0.000 0.584 83 V N 2.607 122.506 119.914 -0.025 0.000 2.610 83 V HA 0.336 4.456 4.120 0.000 0.000 0.298 83 V C -0.063 176.011 176.094 -0.033 0.000 1.067 83 V CA -1.202 61.084 62.300 -0.023 0.000 0.894 83 V CB 1.090 32.903 31.823 -0.018 0.000 1.015 83 V HN 0.869 nan 8.190 nan 0.000 0.432 84 N N 4.417 123.102 118.700 -0.026 0.000 2.374 84 N HA 0.165 4.905 4.740 0.000 0.000 0.241 84 N C 0.795 176.283 175.510 -0.038 0.000 1.262 84 N CA 0.496 53.531 53.050 -0.026 0.000 0.880 84 N CB 1.032 39.506 38.487 -0.021 0.000 1.105 84 N HN 0.855 nan 8.380 nan 0.000 0.438 85 L N 0.209 121.413 121.223 -0.031 0.000 2.741 85 L HA 0.226 4.566 4.340 0.000 0.000 0.237 85 L C 1.563 178.399 176.870 -0.057 0.000 1.178 85 L CA -0.182 54.632 54.840 -0.043 0.000 0.973 85 L CB -0.086 41.968 42.059 -0.008 0.000 1.255 85 L HN 0.506 nan 8.230 nan 0.000 0.498 86 K N -1.129 119.241 120.400 -0.050 0.000 2.186 86 K HA -0.019 4.301 4.320 0.000 0.000 0.202 86 K C 0.759 177.310 176.600 -0.081 0.000 1.052 86 K CA 0.726 56.980 56.287 -0.055 0.000 0.965 86 K CB -0.102 32.376 32.500 -0.036 0.000 0.746 86 K HN 0.121 nan 8.250 nan 0.000 0.457 87 D N 0.899 121.251 120.400 -0.080 0.000 2.350 87 D HA -0.060 4.580 4.640 0.000 0.000 0.216 87 D C 1.583 177.766 176.300 -0.195 0.000 0.968 87 D CA 0.616 54.557 54.000 -0.098 0.000 0.894 87 D CB 0.199 40.963 40.800 -0.060 0.000 0.909 87 D HN 0.139 nan 8.370 nan 0.000 0.520 88 L N 0.644 121.737 121.223 -0.217 0.000 2.168 88 L HA 0.134 4.474 4.340 0.000 0.000 0.203 88 L C 2.416 179.023 176.870 -0.438 0.000 1.078 88 L CA 0.717 55.331 54.840 -0.377 0.000 0.780 88 L CB -1.089 40.841 42.059 -0.214 0.000 0.939 88 L HN -0.099 nan 8.230 nan 0.000 0.451 89 A N -0.483 122.200 122.820 -0.230 0.000 2.023 89 A HA -0.343 3.977 4.320 0.000 0.000 0.223 89 A C 2.342 179.809 177.584 -0.195 0.000 1.180 89 A CA 1.841 53.782 52.037 -0.161 0.000 0.659 89 A CB -0.604 18.341 19.000 -0.091 0.000 0.817 89 A HN 0.339 nan 8.150 nan 0.000 0.466 90 R N -0.410 119.933 120.500 -0.261 0.000 2.288 90 R HA -0.249 4.091 4.340 0.000 0.000 0.239 90 R C 0.853 177.077 176.300 -0.128 0.000 1.109 90 R CA 2.516 58.471 56.100 -0.241 0.000 0.896 90 R CB -1.174 28.878 30.300 -0.413 0.000 0.967 90 R HN 0.719 nan 8.270 nan 0.000 0.420 91 F N -3.046 116.911 119.950 0.012 0.000 2.876 91 F HA 0.711 5.238 4.527 0.000 0.000 0.358 91 F C -0.217 175.591 175.800 0.014 0.000 1.209 91 F CA -1.178 56.829 58.000 0.012 0.000 1.051 91 F CB 0.975 39.981 39.000 0.011 0.000 1.474 91 F HN -0.087 nan 8.300 nan 0.000 0.521 92 E N -1.226 119.233 120.200 0.432 0.000 2.429 92 E HA 0.568 4.918 4.350 0.000 0.000 0.276 92 E C -0.266 176.461 176.600 0.211 0.000 0.953 92 E CA -0.330 56.225 56.400 0.260 0.000 0.787 92 E CB 2.471 32.249 29.700 0.130 0.000 1.307 92 E HN 1.106 nan 8.360 nan 0.000 0.458 93 G N 1.649 110.535 108.800 0.143 0.000 2.637 93 G HA2 -0.179 3.781 3.960 0.000 0.000 0.211 93 G HA3 -0.179 3.781 3.960 0.000 0.000 0.211 93 G C -0.892 174.067 174.900 0.098 0.000 1.213 93 G CA -0.030 45.123 45.100 0.088 0.000 1.207 93 G HN 0.510 nan 8.290 nan 0.000 0.559 94 E N 0.465 120.714 120.200 0.082 0.000 2.402 94 E HA 0.489 4.839 4.350 0.000 0.000 0.244 94 E C 0.024 176.689 176.600 0.108 0.000 0.945 94 E CA -0.473 55.978 56.400 0.085 0.000 0.774 94 E CB 1.344 31.071 29.700 0.045 0.000 1.296 94 E HN 1.147 nan 8.360 nan 0.000 0.414 95 V N 2.446 122.481 119.914 0.202 0.000 2.775 95 V HA 0.725 4.845 4.120 0.000 0.000 0.299 95 V C -0.200 175.980 176.094 0.144 0.000 1.062 95 V CA 0.566 63.020 62.300 0.256 0.000 1.063 95 V CB 1.311 33.374 31.823 0.399 0.000 0.994 95 V HN 0.681 nan 8.190 nan 0.000 0.483 96 T N 2.571 117.195 114.554 0.116 0.000 2.853 96 T HA 0.668 5.018 4.350 0.000 0.000 0.311 96 T C -3.292 171.451 174.700 0.071 0.000 1.307 96 T CA -1.839 60.303 62.100 0.071 0.000 1.019 96 T CB 1.897 70.791 68.868 0.044 0.000 1.264 96 T HN 0.647 nan 8.240 nan 0.000 0.497 97 P HA 0.286 nan 4.420 nan 0.000 0.266 97 P C 0.487 177.833 177.300 0.078 0.000 1.195 97 P CA 0.865 64.021 63.100 0.093 0.000 0.768 97 P CB 0.601 32.395 31.700 0.156 0.000 0.838 98 E N 1.970 122.213 120.200 0.072 0.000 4.020 98 E HA -0.276 4.074 4.350 0.000 0.000 0.153 98 E C 0.794 177.414 176.600 0.034 0.000 0.972 98 E CA 1.390 57.820 56.400 0.050 0.000 2.735 98 E CB -2.327 27.401 29.700 0.046 0.000 1.530 98 E HN 0.197 nan 8.360 nan 0.000 0.620 99 L N 0.587 121.826 121.223 0.028 0.000 2.042 99 L HA 0.056 4.396 4.340 0.000 0.000 0.210 99 L C 2.174 179.062 176.870 0.029 0.000 1.076 99 L CA 2.384 57.223 54.840 -0.002 0.000 0.749 99 L CB -0.708 41.339 42.059 -0.020 0.000 0.893 99 L HN 0.484 nan 8.230 nan 0.000 0.432 100 L N -0.647 120.627 121.223 0.085 0.000 1.976 100 L HA -0.154 4.186 4.340 0.000 0.000 0.209 100 L C 2.844 179.763 176.870 0.081 0.000 1.071 100 L CA 2.137 57.049 54.840 0.121 0.000 0.746 100 L CB -1.626 40.501 42.059 0.113 0.000 0.890 100 L HN 0.405 nan 8.230 nan 0.000 0.432 101 V N -0.925 119.025 119.914 0.059 0.000 2.453 101 V HA -0.228 3.892 4.120 0.000 0.000 0.252 101 V C 2.017 178.130 176.094 0.033 0.000 1.068 101 V CA 1.287 63.613 62.300 0.044 0.000 1.070 101 V CB -0.738 31.107 31.823 0.038 0.000 0.664 101 V HN 0.388 nan 8.190 nan 0.000 0.461 102 R N 1.524 122.040 120.500 0.026 0.000 4.980 102 R HA 0.502 4.842 4.340 0.000 0.000 0.190 102 R C 0.167 176.479 176.300 0.020 0.000 2.095 102 R CA 0.810 56.917 56.100 0.012 0.000 1.717 102 R CB -0.895 29.402 30.300 -0.006 0.000 1.337 102 R HN 0.889 nan 8.270 nan 0.000 0.820 103 A N -1.809 121.033 122.820 0.037 0.000 2.811 103 A HA 0.217 4.537 4.320 0.000 0.000 0.269 103 A C 0.773 178.392 177.584 0.059 0.000 1.011 103 A CA -0.378 51.691 52.037 0.054 0.000 0.540 103 A CB -0.983 18.068 19.000 0.086 0.000 1.626 103 A HN 0.342 nan 8.150 nan 0.000 0.777 104 G N -0.307 108.536 108.800 0.072 0.000 3.569 104 G HA2 0.054 4.014 3.960 0.000 0.000 0.224 104 G HA3 0.054 4.014 3.960 0.000 0.000 0.224 104 G C 0.508 175.435 174.900 0.045 0.000 1.013 104 G CA 1.902 47.036 45.100 0.056 0.000 0.737 104 G HN 1.248 nan 8.290 nan 0.000 1.230 105 L N -0.319 120.932 121.223 0.047 0.000 2.357 105 L HA 0.696 5.036 4.340 0.000 0.000 0.273 105 L C 0.783 177.678 176.870 0.041 0.000 1.080 105 L CA 0.084 54.945 54.840 0.035 0.000 0.803 105 L CB 1.556 43.630 42.059 0.024 0.000 1.174 105 L HN 0.520 nan 8.230 nan 0.000 0.443 106 L N 0.576 121.818 121.223 0.033 0.000 4.043 106 L HA -0.145 4.195 4.340 0.000 0.000 0.275 106 L C -0.623 176.266 176.870 0.031 0.000 3.470 106 L CA 1.321 56.183 54.840 0.035 0.000 1.882 106 L CB -0.829 41.258 42.059 0.047 0.000 2.948 106 L HN 0.865 nan 8.230 nan 0.000 0.949 107 K N 1.304 121.722 120.400 0.030 0.000 5.423 107 K HA -0.299 4.021 4.320 0.000 0.000 0.410 107 K C 0.422 177.031 176.600 0.015 0.000 0.929 107 K CA 1.150 57.449 56.287 0.021 0.000 1.129 107 K CB -1.094 31.415 32.500 0.015 0.000 1.934 107 K HN 0.550 nan 8.250 nan 0.000 0.348 108 K N 0.260 120.670 120.400 0.016 0.000 3.507 108 K HA -0.261 4.059 4.320 0.000 0.000 0.306 108 K C 1.485 178.090 176.600 0.008 0.000 1.228 108 K CA 1.980 58.266 56.287 -0.002 0.000 1.016 108 K CB -1.822 30.660 32.500 -0.031 0.000 1.305 108 K HN 0.905 nan 8.250 nan 0.000 0.417 109 G N -0.319 108.497 108.800 0.027 0.000 2.657 109 G HA2 -0.137 3.823 3.960 0.000 0.000 0.210 109 G HA3 -0.137 3.823 3.960 0.000 0.000 0.210 109 G C 0.334 175.292 174.900 0.097 0.000 1.145 109 G CA 0.919 46.044 45.100 0.041 0.000 0.776 109 G HN 0.348 nan 8.290 nan 0.000 0.540 110 Y N -1.075 119.161 120.300 -0.107 0.000 2.928 110 Y HA -0.250 4.300 4.550 0.000 0.000 0.464 110 Y C 0.701 176.447 175.900 -0.256 0.000 1.218 110 Y CA -0.013 57.973 58.100 -0.190 0.000 2.424 110 Y CB -0.964 37.360 38.460 -0.227 0.000 1.255 110 Y HN 0.339 nan 8.280 nan 0.000 0.636 111 R N 1.475 121.558 120.500 -0.695 0.000 2.523 111 R HA 0.216 4.556 4.340 0.000 0.000 0.281 111 R C 0.157 176.311 176.300 -0.243 0.000 0.969 111 R CA 0.482 56.022 56.100 -0.933 0.000 1.093 111 R CB -0.239 29.100 30.300 -1.601 0.000 0.917 111 R HN 0.443 nan 8.270 nan 0.000 0.408 112 L N 3.418 124.675 121.223 0.058 0.000 2.331 112 L HA 0.273 4.613 4.340 0.000 0.000 0.278 112 L C -0.311 176.623 176.870 0.108 0.000 1.106 112 L CA -0.147 54.760 54.840 0.113 0.000 0.824 112 L CB 0.719 42.856 42.059 0.130 0.000 1.142 112 L HN 0.632 nan 8.230 nan 0.000 0.443 113 K N 6.761 127.173 120.400 0.019 0.000 2.579 113 K HA 0.382 4.702 4.320 0.000 0.000 0.250 113 K C -0.899 175.599 176.600 -0.169 0.000 0.952 113 K CA -0.652 55.578 56.287 -0.095 0.000 0.857 113 K CB 1.670 34.143 32.500 -0.044 0.000 1.123 113 K HN 0.695 nan 8.250 nan 0.000 0.433 114 I N 4.234 124.596 120.570 -0.347 0.000 2.713 114 I HA 0.556 4.726 4.170 0.000 0.000 0.300 114 I C -1.524 174.526 176.117 -0.111 0.000 1.009 114 I CA -0.706 60.459 61.300 -0.224 0.000 1.305 114 I CB 0.707 38.559 38.000 -0.246 0.000 1.430 114 I HN 0.653 nan 8.210 nan 0.000 0.546 115 L N 4.184 125.386 121.223 -0.034 0.000 2.775 115 L HA 0.896 5.236 4.340 0.000 0.000 0.263 115 L C 0.267 177.142 176.870 0.009 0.000 1.017 115 L CA -0.021 54.822 54.840 0.004 0.000 0.891 115 L CB 0.215 42.266 42.059 -0.014 0.000 1.482 115 L HN 1.039 nan 8.230 nan 0.000 0.410 116 G N -0.168 108.642 108.800 0.017 0.000 2.672 116 G HA2 -0.231 3.729 3.960 0.000 0.000 0.332 116 G HA3 -0.231 3.729 3.960 0.000 0.000 0.332 116 G C 0.075 174.977 174.900 0.004 0.000 1.213 116 G CA 0.682 45.786 45.100 0.008 0.000 0.980 116 G HN 1.008 nan 8.290 nan 0.000 0.548 117 E N 2.392 122.591 120.200 -0.003 0.000 2.392 117 E HA 0.454 4.804 4.350 0.000 0.000 0.264 117 E C 0.720 177.313 176.600 -0.010 0.000 1.024 117 E CA 0.950 57.346 56.400 -0.006 0.000 0.903 117 E CB 0.671 30.366 29.700 -0.008 0.000 0.963 117 E HN 1.965 nan 8.360 nan 0.000 0.432 118 G N 2.318 111.111 108.800 -0.010 0.000 2.612 118 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 118 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 118 G C -0.860 174.034 174.900 -0.011 0.000 1.274 118 G CA -0.880 44.211 45.100 -0.014 0.000 0.849 118 G HN 0.402 nan 8.290 nan 0.000 0.595 119 E N 0.098 120.291 120.200 -0.013 0.000 2.227 119 E HA 0.591 4.941 4.350 0.000 0.000 0.282 119 E C 0.905 177.499 176.600 -0.011 0.000 1.015 119 E CA 0.263 56.657 56.400 -0.009 0.000 0.823 119 E CB 1.558 31.253 29.700 -0.009 0.000 1.081 119 E HN 1.167 nan 8.360 nan 0.000 0.396 120 A N 3.395 126.213 122.820 -0.003 0.000 2.462 120 A HA 0.191 4.511 4.320 0.000 0.000 0.243 120 A C 0.299 177.881 177.584 -0.003 0.000 1.076 120 A CA -0.027 52.011 52.037 0.001 0.000 0.773 120 A CB 0.260 19.268 19.000 0.014 0.000 1.010 120 A HN 0.320 nan 8.150 nan 0.000 0.493 121 K N 1.703 122.100 120.400 -0.005 0.000 2.118 121 K HA 0.529 4.849 4.320 0.000 0.000 0.254 121 K C -2.613 173.994 176.600 0.012 0.000 0.961 121 K CA -2.154 54.133 56.287 -0.001 0.000 0.876 121 K CB 1.130 33.625 32.500 -0.008 0.000 1.077 121 K HN 0.428 nan 8.250 nan 0.000 0.440 122 P HA 0.163 nan 4.420 nan 0.000 0.271 122 P C -1.409 175.910 177.300 0.031 0.000 1.380 122 P CA -0.339 62.772 63.100 0.018 0.000 0.992 122 P CB -0.270 31.438 31.700 0.013 0.000 1.230 123 L N -0.060 121.188 121.223 0.041 0.000 2.751 123 L HA 0.454 4.794 4.340 0.000 0.000 0.261 123 L C -0.562 176.351 176.870 0.072 0.000 0.927 123 L CA -0.953 53.923 54.840 0.061 0.000 0.968 123 L CB 1.220 43.330 42.059 0.084 0.000 1.432 123 L HN -0.093 nan 8.230 nan 0.000 0.439 124 K N 1.883 122.321 120.400 0.064 0.000 2.447 124 K HA 0.427 4.747 4.320 0.000 0.000 0.281 124 K C -0.398 176.265 176.600 0.106 0.000 1.031 124 K CA -0.052 56.277 56.287 0.069 0.000 1.019 124 K CB 1.623 34.151 32.500 0.047 0.000 0.918 124 K HN 0.631 nan 8.250 nan 0.000 0.476 125 V N 4.212 124.215 119.914 0.148 0.000 2.443 125 V HA 0.285 4.405 4.120 0.000 0.000 0.293 125 V C -0.315 175.925 176.094 0.244 0.000 1.021 125 V CA -0.783 61.630 62.300 0.187 0.000 0.848 125 V CB 1.491 33.437 31.823 0.205 0.000 0.998 125 V HN 0.440 nan 8.190 nan 0.000 0.424 126 V N 4.974 124.975 119.914 0.144 0.000 3.133 126 V HA 0.956 5.076 4.120 0.000 0.000 0.305 126 V C 0.690 176.806 176.094 0.036 0.000 1.084 126 V CA 0.338 62.703 62.300 0.109 0.000 1.089 126 V CB 0.914 32.757 31.823 0.033 0.000 1.073 126 V HN 1.805 nan 8.190 nan 0.000 0.477 127 A N 0.189 122.990 122.820 -0.032 0.000 2.592 127 A HA 0.408 4.728 4.320 0.000 0.000 0.300 127 A C -0.001 177.514 177.584 -0.115 0.000 0.994 127 A CA -0.564 51.383 52.037 -0.151 0.000 0.707 127 A CB 0.256 18.963 19.000 -0.487 0.000 1.273 127 A HN 0.871 nan 8.150 nan 0.000 0.413 128 H N 0.329 119.396 119.070 -0.005 0.000 2.524 128 H HA 0.369 4.925 4.556 0.000 0.000 0.282 128 H C 0.907 176.308 175.328 0.121 0.000 1.016 128 H CA 1.574 57.676 56.048 0.089 0.000 1.270 128 H CB 0.434 30.257 29.762 0.101 0.000 1.394 128 H HN 1.260 nan 8.280 nan 0.000 0.568 129 A N -0.149 122.728 122.820 0.096 0.000 2.590 129 A HA 0.458 4.778 4.320 0.000 0.000 0.296 129 A C -1.467 176.030 177.584 -0.145 0.000 1.050 129 A CA -0.709 51.349 52.037 0.035 0.000 0.697 129 A CB 0.474 19.392 19.000 -0.137 0.000 1.277 129 A HN 0.028 nan 8.150 nan 0.000 0.411 130 F N 0.814 120.745 119.950 -0.031 0.000 2.932 130 F HA 0.816 5.343 4.527 -0.000 0.000 0.267 130 F C 1.228 177.001 175.800 -0.046 0.000 1.396 130 F CA 0.454 58.438 58.000 -0.026 0.000 0.988 130 F CB 1.017 40.007 39.000 -0.017 0.000 1.938 130 F HN 0.873 nan 8.300 nan 0.000 0.471 131 S N -0.975 114.852 115.700 0.212 0.000 2.537 131 S HA 0.256 4.726 4.470 0.000 0.000 0.270 131 S C -0.162 174.476 174.600 0.064 0.000 1.142 131 S CA -0.969 57.280 58.200 0.081 0.000 0.870 131 S CB 1.818 65.040 63.200 0.037 0.000 1.112 131 S HN 0.560 nan 8.310 nan 0.000 0.466 132 K N 0.502 120.919 120.400 0.028 0.000 2.520 132 K HA -0.130 4.190 4.320 0.000 0.000 0.198 132 K C 1.332 177.939 176.600 0.013 0.000 1.045 132 K CA 1.544 57.839 56.287 0.012 0.000 0.934 132 K CB -0.231 32.270 32.500 0.002 0.000 0.766 132 K HN 0.602 nan 8.250 nan 0.000 0.483 133 S N -1.977 113.738 115.700 0.025 0.000 2.575 133 S HA 0.210 4.680 4.470 0.000 0.000 0.230 133 S C 1.441 176.062 174.600 0.035 0.000 1.062 133 S CA 0.242 58.454 58.200 0.021 0.000 0.913 133 S CB 0.384 63.593 63.200 0.015 0.000 0.837 133 S HN 0.338 nan 8.310 nan 0.000 0.487 134 A N 1.939 124.801 122.820 0.069 0.000 1.997 134 A HA 0.363 4.683 4.320 0.000 0.000 0.212 134 A C 1.982 179.633 177.584 0.112 0.000 1.178 134 A CA 0.317 52.417 52.037 0.105 0.000 0.698 134 A CB -0.655 18.438 19.000 0.154 0.000 0.842 134 A HN 0.479 nan 8.150 nan 0.000 0.458 135 L N 0.384 121.660 121.223 0.088 0.000 1.956 135 L HA -0.216 4.124 4.340 0.000 0.000 0.216 135 L C 2.462 179.301 176.870 -0.052 0.000 1.073 135 L CA 2.431 57.240 54.840 -0.052 0.000 0.762 135 L CB -0.918 41.102 42.059 -0.065 0.000 0.889 135 L HN 0.439 nan 8.230 nan 0.000 0.433 136 E N -0.027 120.159 120.200 -0.024 0.000 2.097 136 E HA -0.247 4.103 4.350 0.000 0.000 0.196 136 E C 2.050 178.643 176.600 -0.013 0.000 1.000 136 E CA 1.060 57.447 56.400 -0.022 0.000 0.804 136 E CB -0.285 29.408 29.700 -0.012 0.000 0.740 136 E HN 0.473 nan 8.360 nan 0.000 0.454 137 K N 0.530 120.932 120.400 0.003 0.000 2.044 137 K HA -0.165 4.155 4.320 0.000 0.000 0.210 137 K C 2.127 178.729 176.600 0.003 0.000 1.049 137 K CA 1.230 57.521 56.287 0.008 0.000 0.927 137 K CB -0.354 32.159 32.500 0.021 0.000 0.713 137 K HN 0.203 nan 8.250 nan 0.000 0.443 138 L N -0.866 120.360 121.223 0.005 0.000 2.607 138 L HA 0.261 4.601 4.340 0.000 0.000 0.228 138 L C 1.653 178.505 176.870 -0.029 0.000 1.123 138 L CA 0.731 55.570 54.840 -0.002 0.000 0.890 138 L CB -0.230 41.843 42.059 0.024 0.000 1.103 138 L HN -0.089 nan 8.230 nan 0.000 0.468 139 K N 1.398 121.772 120.400 -0.043 0.000 2.280 139 K HA -0.034 4.286 4.320 0.000 0.000 0.202 139 K C 1.821 178.402 176.600 -0.032 0.000 1.047 139 K CA 1.092 57.348 56.287 -0.051 0.000 0.942 139 K CB -0.023 32.444 32.500 -0.055 0.000 0.739 139 K HN 0.481 nan 8.250 nan 0.000 0.457 140 A N 0.696 123.503 122.820 -0.021 0.000 2.178 140 A HA 0.130 4.450 4.320 0.000 0.000 0.218 140 A C 0.683 178.260 177.584 -0.013 0.000 1.157 140 A CA 1.111 53.140 52.037 -0.015 0.000 0.689 140 A CB -0.337 18.657 19.000 -0.009 0.000 0.787 140 A HN 0.501 nan 8.150 nan 0.000 0.465 141 A N -2.951 119.860 122.820 -0.015 0.000 1.453 141 A HA 0.489 4.809 4.320 0.000 0.000 0.223 141 A C 0.247 177.827 177.584 -0.006 0.000 1.835 141 A CA 0.211 52.241 52.037 -0.011 0.000 1.751 141 A CB -0.630 18.366 19.000 -0.005 0.000 0.437 141 A HN 1.645 nan 8.150 nan 0.000 0.808 142 G N 0.070 108.862 108.800 -0.014 0.000 3.400 142 G HA2 0.911 4.871 3.960 0.000 0.000 0.167 142 G HA3 0.911 4.871 3.960 0.000 0.000 0.167 142 G C 0.286 175.179 174.900 -0.012 0.000 1.196 142 G CA 0.283 45.381 45.100 -0.003 0.000 1.174 142 G HN 1.937 nan 8.290 nan 0.000 0.681 143 G N -0.679 108.108 108.800 -0.021 0.000 2.719 143 G HA2 0.507 4.467 3.960 0.000 0.000 0.298 143 G HA3 0.507 4.467 3.960 0.000 0.000 0.298 143 G C -1.316 173.509 174.900 -0.126 0.000 1.411 143 G CA -0.266 44.812 45.100 -0.037 0.000 0.991 143 G HN 0.250 nan 8.290 nan 0.000 0.509 144 E N 0.762 120.866 120.200 -0.161 0.000 2.499 144 E HA 0.268 4.618 4.350 0.000 0.000 0.207 144 E C -2.158 174.358 176.600 -0.140 0.000 1.034 144 E CA -1.297 54.921 56.400 -0.304 0.000 1.098 144 E CB 0.590 30.133 29.700 -0.262 0.000 1.148 144 E HN 0.314 nan 8.360 nan 0.000 0.447 145 P HA 0.034 nan 4.420 nan 0.000 0.276 145 P C -0.280 177.112 177.300 0.153 0.000 1.235 145 P CA -0.042 63.092 63.100 0.057 0.000 0.772 145 P CB 1.541 33.283 31.700 0.069 0.000 0.871 146 V N 3.824 123.799 119.914 0.101 0.000 6.890 146 V HA 0.223 4.343 4.120 0.000 0.000 0.285 146 V C 0.714 176.829 176.094 0.034 0.000 1.685 146 V CA -0.366 62.020 62.300 0.142 0.000 0.613 146 V CB -0.068 31.854 31.823 0.165 0.000 1.612 146 V HN 0.372 nan 8.190 nan 0.000 0.363 147 L N 2.398 123.651 121.223 0.050 0.000 2.064 147 L HA 0.162 4.502 4.340 0.000 0.000 0.210 147 L C 0.061 176.933 176.870 0.002 0.000 0.881 147 L CA 1.389 56.254 54.840 0.042 0.000 1.719 147 L CB -1.285 40.817 42.059 0.071 0.000 1.490 147 L HN 0.607 nan 8.230 nan 0.000 0.622 148 L N -2.308 118.938 121.223 0.039 0.000 2.591 148 L HA 0.625 4.965 4.340 0.000 0.000 0.257 148 L C -0.850 176.045 176.870 0.042 0.000 0.935 148 L CA -0.380 54.484 54.840 0.040 0.000 0.873 148 L CB 1.326 43.432 42.059 0.078 0.000 1.397 148 L HN 0.702 nan 8.230 nan 0.000 0.414 149 E N 1.526 121.746 120.200 0.033 0.000 4.129 149 E HA 0.795 5.145 4.350 0.000 0.000 0.222 149 E C -0.809 175.808 176.600 0.028 0.000 1.179 149 E CA 0.334 56.752 56.400 0.029 0.000 1.334 149 E CB 0.681 30.395 29.700 0.022 0.000 1.202 149 E HN 1.145 nan 8.360 nan 0.000 0.428 150 A N 0.000 122.840 122.820 0.034 0.000 2.254 150 A HA 0.000 4.320 4.320 0.000 0.000 0.244 150 A CA 0.000 52.056 52.037 0.032 0.000 0.836 150 A CB 0.000 19.017 19.000 0.028 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486