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 2wdl_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.406 176.300 0.177 0.000 1.140 1 M CA 0.000 55.359 55.300 0.098 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 I N 3.430 124.088 120.570 0.146 0.000 2.532 2 I HA 0.538 4.708 4.170 -0.000 0.000 0.292 2 I C 0.122 176.304 176.117 0.110 0.000 1.014 2 I CA 0.389 61.754 61.300 0.110 0.000 1.340 2 I CB 1.465 39.500 38.000 0.059 0.000 1.422 2 I HN 0.916 nan 8.210 nan 0.000 0.528 3 Q N 7.019 126.849 119.800 0.049 0.000 2.482 3 Q HA 0.504 4.844 4.340 -0.000 0.000 0.286 3 Q C -3.003 172.989 176.000 -0.013 0.000 1.007 3 Q CA -1.874 53.913 55.803 -0.026 0.000 0.801 3 Q CB 2.564 31.228 28.738 -0.124 0.000 1.455 3 Q HN 0.305 nan 8.270 nan 0.000 0.398 4 P HA -0.106 nan 4.420 nan 0.000 0.250 4 P C -0.377 176.926 177.300 0.006 0.000 1.161 4 P CA 0.981 64.076 63.100 -0.009 0.000 0.863 4 P CB 0.822 32.507 31.700 -0.024 0.000 0.827 5 Q N 0.346 120.170 119.800 0.040 0.000 7.761 5 Q HA -0.068 4.272 4.340 -0.000 0.000 0.361 5 Q C -0.180 175.889 176.000 0.114 0.000 0.937 5 Q CA 0.877 56.719 55.803 0.065 0.000 0.575 5 Q CB -1.706 27.045 28.738 0.022 0.000 0.207 5 Q HN 0.426 nan 8.270 nan 0.000 0.919 6 T N 1.545 116.157 114.554 0.098 0.000 2.940 6 T HA 0.240 4.590 4.350 -0.000 0.000 0.309 6 T C -0.368 174.474 174.700 0.236 0.000 1.056 6 T CA 0.303 62.480 62.100 0.128 0.000 1.137 6 T CB 0.134 69.054 68.868 0.086 0.000 0.976 6 T HN 0.073 nan 8.240 nan 0.000 0.547 7 Y N 2.623 122.923 120.300 -0.000 0.000 2.308 7 Y HA 0.421 4.971 4.550 -0.000 0.000 0.329 7 Y C -0.080 175.817 175.900 -0.005 0.000 1.111 7 Y CA -1.407 56.691 58.100 -0.003 0.000 1.179 7 Y CB 0.809 39.269 38.460 0.000 0.000 1.201 7 Y HN 0.298 nan 8.280 nan 0.000 0.483 8 L N 3.916 125.143 121.223 0.006 0.000 2.356 8 L HA 0.275 4.615 4.340 -0.000 0.000 0.277 8 L C -0.189 176.657 176.870 -0.041 0.000 0.996 8 L CA -1.089 53.743 54.840 -0.013 0.000 0.822 8 L CB 1.572 43.605 42.059 -0.043 0.000 1.256 8 L HN 0.595 nan 8.230 nan 0.000 0.413 9 E N 2.779 122.973 120.200 -0.010 0.000 2.324 9 E HA 0.253 4.603 4.350 -0.000 0.000 0.271 9 E C -0.531 176.052 176.600 -0.028 0.000 1.028 9 E CA -0.246 56.149 56.400 -0.008 0.000 0.890 9 E CB 1.014 30.724 29.700 0.017 0.000 1.004 9 E HN 0.346 nan 8.360 nan 0.000 0.431 10 V N 1.890 121.788 119.914 -0.025 0.000 2.607 10 V HA 0.771 4.891 4.120 -0.000 0.000 0.289 10 V C 0.181 176.279 176.094 0.008 0.000 1.053 10 V CA -0.309 61.971 62.300 -0.033 0.000 0.996 10 V CB 1.301 33.102 31.823 -0.037 0.000 0.995 10 V HN 0.744 nan 8.190 nan 0.000 0.476 11 A N 4.174 126.970 122.820 -0.040 0.000 3.064 11 A HA 0.767 5.087 4.320 -0.000 0.000 0.339 11 A C -0.514 176.897 177.584 -0.288 0.000 1.078 11 A CA -0.145 51.867 52.037 -0.041 0.000 0.869 11 A CB -0.602 18.362 19.000 -0.060 0.000 1.067 11 A HN 1.294 nan 8.150 nan 0.000 0.480 12 D N -0.870 119.382 120.400 -0.246 0.000 2.884 12 D HA -0.002 4.638 4.640 -0.000 0.000 0.255 12 D C -0.448 175.833 176.300 -0.032 0.000 1.142 12 D CA -0.614 53.143 54.000 -0.404 0.000 0.726 12 D CB -0.343 40.299 40.800 -0.264 0.000 1.436 12 D HN 0.103 nan 8.370 nan 0.000 0.441 13 N N -0.637 118.079 118.700 0.026 0.000 2.617 13 N HA -0.042 4.698 4.740 -0.000 0.000 0.198 13 N C 0.688 176.232 175.510 0.056 0.000 1.317 13 N CA 0.262 53.402 53.050 0.151 0.000 0.892 13 N CB -0.550 38.037 38.487 0.167 0.000 1.041 13 N HN 0.444 nan 8.380 nan 0.000 0.450 14 T N -0.858 113.704 114.554 0.013 0.000 2.918 14 T HA -0.038 4.312 4.350 -0.000 0.000 0.271 14 T C 1.615 176.320 174.700 0.009 0.000 1.104 14 T CA 1.486 63.584 62.100 -0.003 0.000 1.114 14 T CB -0.515 68.338 68.868 -0.025 0.000 0.855 14 T HN 0.698 nan 8.240 nan 0.000 0.518 15 G N 0.669 109.486 108.800 0.028 0.000 2.308 15 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.221 15 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.221 15 G C 0.359 175.267 174.900 0.014 0.000 1.032 15 G CA -0.067 45.046 45.100 0.023 0.000 0.623 15 G HN 0.925 nan 8.290 nan 0.000 0.506 16 A N -0.202 122.620 122.820 0.002 0.000 2.366 16 A HA 0.793 5.113 4.320 -0.000 0.000 0.249 16 A C 1.102 178.684 177.584 -0.004 0.000 1.084 16 A CA 1.389 53.418 52.037 -0.013 0.000 0.794 16 A CB 0.697 19.677 19.000 -0.033 0.000 1.034 16 A HN 0.512 nan 8.150 nan 0.000 0.491 17 R N -0.726 119.764 120.500 -0.017 0.000 2.369 17 R HA 0.261 4.601 4.340 -0.000 0.000 0.210 17 R C -0.520 175.761 176.300 -0.032 0.000 0.881 17 R CA 0.934 57.029 56.100 -0.007 0.000 1.031 17 R CB 0.398 30.698 30.300 0.000 0.000 1.184 17 R HN 0.746 nan 8.270 nan 0.000 0.581 18 K N 0.227 120.579 120.400 -0.080 0.000 2.557 18 K HA 0.380 4.700 4.320 -0.000 0.000 0.257 18 K C -1.388 175.053 176.600 -0.265 0.000 0.933 18 K CA -0.571 55.623 56.287 -0.156 0.000 0.820 18 K CB 2.504 34.913 32.500 -0.152 0.000 1.330 18 K HN 0.040 nan 8.250 nan 0.000 0.432 19 I N -1.093 119.296 120.570 -0.302 0.000 3.042 19 I HA 0.630 4.800 4.170 -0.000 0.000 0.310 19 I C -1.097 174.788 176.117 -0.387 0.000 1.117 19 I CA -1.211 59.905 61.300 -0.307 0.000 1.003 19 I CB 2.373 40.276 38.000 -0.161 0.000 1.228 19 I HN 0.626 nan 8.210 nan 0.000 0.443 20 M N 4.652 124.087 119.600 -0.275 0.000 2.253 20 M HA 0.410 4.890 4.480 -0.000 0.000 0.314 20 M C -0.849 175.438 176.300 -0.022 0.000 1.019 20 M CA -0.479 54.758 55.300 -0.104 0.000 0.932 20 M CB 1.553 34.168 32.600 0.025 0.000 1.606 20 M HN 0.987 nan 8.290 nan 0.000 0.430 21 C N 5.864 125.172 119.300 0.015 0.000 2.611 21 C HA 0.117 4.577 4.460 -0.000 0.000 0.416 21 C C 1.406 176.403 174.990 0.012 0.000 1.366 21 C CA -0.258 58.764 59.018 0.007 0.000 1.761 21 C CB -0.424 27.326 27.740 0.016 0.000 2.619 21 C HN 0.961 nan 8.230 nan 0.000 0.606 22 I N 3.145 123.715 120.570 0.000 0.000 3.300 22 I HA 0.301 4.471 4.170 -0.000 0.000 0.279 22 I C 0.868 176.983 176.117 -0.003 0.000 1.172 22 I CA 0.910 62.210 61.300 0.001 0.000 1.431 22 I CB -0.548 37.450 38.000 -0.003 0.000 1.240 22 I HN 0.678 nan 8.210 nan 0.000 0.453 23 R N -0.214 120.283 120.500 -0.005 0.000 2.629 23 R HA 0.419 4.759 4.340 -0.000 0.000 0.266 23 R C -1.778 174.521 176.300 -0.003 0.000 1.051 23 R CA -0.542 55.554 56.100 -0.006 0.000 0.895 23 R CB 1.520 31.818 30.300 -0.004 0.000 1.246 23 R HN -0.205 nan 8.270 nan 0.000 0.459 24 V N 5.669 125.582 119.914 -0.002 0.000 2.370 24 V HA 0.503 4.623 4.120 -0.000 0.000 0.279 24 V C -0.621 175.481 176.094 0.013 0.000 1.029 24 V CA -0.678 61.627 62.300 0.008 0.000 0.870 24 V CB 0.997 32.828 31.823 0.013 0.000 0.984 24 V HN 0.711 nan 8.190 nan 0.000 0.451 25 L N 8.403 129.637 121.223 0.019 0.000 2.363 25 L HA 0.490 4.830 4.340 -0.000 0.000 0.286 25 L C 0.421 177.309 176.870 0.030 0.000 1.106 25 L CA 0.229 55.083 54.840 0.023 0.000 0.859 25 L CB -0.058 42.017 42.059 0.026 0.000 1.223 25 L HN 0.814 nan 8.230 nan 0.000 0.446 26 K N 1.127 121.543 120.400 0.026 0.000 1.833 26 K HA 0.376 4.696 4.320 -0.000 0.000 0.253 26 K C 0.295 176.908 176.600 0.022 0.000 0.656 26 K CA -0.572 55.732 56.287 0.029 0.000 0.463 26 K CB 0.130 32.652 32.500 0.037 0.000 1.873 26 K HN 0.468 nan 8.250 nan 0.000 0.599 27 G N 0.594 109.408 108.800 0.023 0.000 2.714 27 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.278 27 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.278 27 G C 0.949 175.857 174.900 0.014 0.000 1.288 27 G CA 0.694 45.804 45.100 0.018 0.000 1.027 27 G HN 0.552 nan 8.290 nan 0.000 0.607 28 S N -1.151 114.556 115.700 0.011 0.000 2.442 28 S HA -0.124 4.346 4.470 -0.000 0.000 0.236 28 S C 1.074 175.677 174.600 0.004 0.000 1.007 28 S CA 1.383 59.587 58.200 0.007 0.000 0.965 28 S CB -0.264 62.939 63.200 0.005 0.000 0.773 28 S HN 0.811 nan 8.310 nan 0.000 0.504 29 N N 0.619 119.323 118.700 0.007 0.000 2.598 29 N HA 0.496 5.236 4.740 -0.000 0.000 0.295 29 N C -0.478 175.035 175.510 0.005 0.000 1.729 29 N CA 0.006 53.057 53.050 0.001 0.000 0.877 29 N CB 0.328 38.815 38.487 -0.000 0.000 1.405 29 N HN 0.381 nan 8.380 nan 0.000 0.491 30 A N 0.838 123.666 122.820 0.014 0.000 2.566 30 A HA 0.077 4.397 4.320 -0.000 0.000 0.245 30 A C 1.243 178.835 177.584 0.013 0.000 1.056 30 A CA 0.038 52.094 52.037 0.031 0.000 0.757 30 A CB 0.469 19.491 19.000 0.038 0.000 0.979 30 A HN 0.257 nan 8.150 nan 0.000 0.508 31 K N 1.500 121.927 120.400 0.046 0.000 1.984 31 K HA -0.043 4.277 4.320 -0.000 0.000 0.209 31 K C -0.076 176.393 176.600 -0.219 0.000 1.046 31 K CA 1.628 57.873 56.287 -0.071 0.000 0.934 31 K CB -0.310 32.255 32.500 0.109 0.000 0.717 31 K HN 0.790 nan 8.250 nan 0.000 0.438 32 Y N -1.268 119.038 120.300 0.010 0.000 2.773 32 Y HA 0.598 5.148 4.550 -0.000 0.000 0.323 32 Y C -0.461 175.444 175.900 0.008 0.000 1.183 32 Y CA -1.791 56.314 58.100 0.009 0.000 1.144 32 Y CB 1.053 39.519 38.460 0.010 0.000 1.340 32 Y HN -0.057 nan 8.280 nan 0.000 0.531 33 A N 0.164 123.105 122.820 0.202 0.000 2.398 33 A HA 0.702 5.022 4.320 -0.000 0.000 0.301 33 A C -0.687 176.941 177.584 0.073 0.000 1.041 33 A CA -0.463 51.634 52.037 0.100 0.000 0.711 33 A CB 1.731 20.765 19.000 0.057 0.000 1.240 33 A HN 0.645 nan 8.150 nan 0.000 0.420 34 T N 0.196 114.775 114.554 0.042 0.000 2.724 34 T HA 0.554 4.904 4.350 -0.000 0.000 0.274 34 T C -0.281 174.414 174.700 -0.008 0.000 0.984 34 T CA -0.305 61.806 62.100 0.018 0.000 1.024 34 T CB 0.981 69.858 68.868 0.017 0.000 1.320 34 T HN 0.910 nan 8.240 nan 0.000 0.555 35 V N 1.847 121.749 119.914 -0.020 0.000 2.681 35 V HA 0.326 4.446 4.120 -0.000 0.000 0.306 35 V C 1.794 177.871 176.094 -0.028 0.000 1.077 35 V CA 1.267 63.538 62.300 -0.050 0.000 1.224 35 V CB -0.073 31.733 31.823 -0.028 0.000 0.879 35 V HN 1.322 nan 8.190 nan 0.000 0.494 36 G N 2.942 111.695 108.800 -0.079 0.000 2.143 36 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.249 36 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.249 36 G C -0.166 174.765 174.900 0.052 0.000 0.981 36 G CA 0.128 45.219 45.100 -0.014 0.000 0.665 36 G HN 0.726 nan 8.290 nan 0.000 0.528 37 D N -0.221 120.172 120.400 -0.012 0.000 2.198 37 D HA 0.560 5.200 4.640 -0.000 0.000 0.247 37 D C 0.413 176.713 176.300 -0.001 0.000 1.010 37 D CA -0.333 53.684 54.000 0.029 0.000 0.880 37 D CB 2.227 43.044 40.800 0.028 0.000 1.209 37 D HN 0.082 nan 8.370 nan 0.000 0.451 38 V N 2.501 122.443 119.914 0.047 0.000 2.567 38 V HA 0.494 4.614 4.120 -0.000 0.000 0.289 38 V C 0.632 176.735 176.094 0.014 0.000 1.049 38 V CA -0.515 61.805 62.300 0.034 0.000 0.969 38 V CB 1.138 33.010 31.823 0.081 0.000 0.995 38 V HN 0.443 nan 8.190 nan 0.000 0.471 39 I N 1.667 122.234 120.570 -0.005 0.000 3.343 39 I HA 0.857 5.027 4.170 -0.000 0.000 0.315 39 I C -1.237 174.875 176.117 -0.009 0.000 1.153 39 I CA -1.094 60.203 61.300 -0.006 0.000 0.952 39 I CB 2.550 40.541 38.000 -0.015 0.000 1.287 39 I HN 0.259 nan 8.210 nan 0.000 0.472 40 V N 2.128 122.036 119.914 -0.009 0.000 2.487 40 V HA 0.879 4.999 4.120 -0.000 0.000 0.298 40 V C 0.272 176.355 176.094 -0.018 0.000 1.028 40 V CA 0.030 62.323 62.300 -0.012 0.000 0.860 40 V CB 0.822 32.641 31.823 -0.006 0.000 0.991 40 V HN 1.073 nan 8.190 nan 0.000 0.427 41 A N 3.650 126.453 122.820 -0.027 0.000 2.686 41 A HA 1.052 5.372 4.320 -0.000 0.000 0.263 41 A C -0.342 177.218 177.584 -0.039 0.000 1.264 41 A CA -0.220 51.794 52.037 -0.038 0.000 0.799 41 A CB 2.032 20.995 19.000 -0.061 0.000 1.363 41 A HN 1.307 nan 8.150 nan 0.000 0.507 42 S N -0.580 115.086 115.700 -0.056 0.000 2.706 42 S HA 0.482 4.952 4.470 -0.000 0.000 0.270 42 S C -0.838 173.712 174.600 -0.084 0.000 1.163 42 S CA -0.553 57.616 58.200 -0.051 0.000 1.042 42 S CB 0.347 63.531 63.200 -0.028 0.000 1.079 42 S HN 1.236 nan 8.310 nan 0.000 0.474 43 V N 4.456 124.324 119.914 -0.077 0.000 2.583 43 V HA 0.034 4.154 4.120 -0.000 0.000 0.302 43 V C 1.188 177.223 176.094 -0.099 0.000 1.033 43 V CA 0.309 62.553 62.300 -0.094 0.000 1.194 43 V CB -0.361 31.426 31.823 -0.061 0.000 0.879 43 V HN 0.874 nan 8.190 nan 0.000 0.482 44 K N 3.206 123.510 120.400 -0.160 0.000 2.308 44 K HA 0.129 4.449 4.320 -0.000 0.000 0.197 44 K C 0.630 177.196 176.600 -0.055 0.000 1.049 44 K CA 0.646 56.863 56.287 -0.117 0.000 0.991 44 K CB 0.462 32.822 32.500 -0.233 0.000 0.836 44 K HN 1.018 nan 8.250 nan 0.000 0.500 45 E N -0.688 119.471 120.200 -0.069 0.000 2.321 45 E HA 0.649 4.999 4.350 -0.000 0.000 0.281 45 E C -1.456 175.126 176.600 -0.030 0.000 0.910 45 E CA -0.843 55.540 56.400 -0.027 0.000 0.770 45 E CB 1.986 31.686 29.700 -0.001 0.000 1.225 45 E HN -0.046 nan 8.360 nan 0.000 0.417 46 A N 2.725 125.535 122.820 -0.016 0.000 2.530 46 A HA 0.726 5.046 4.320 -0.000 0.000 0.288 46 A C -1.151 176.431 177.584 -0.002 0.000 1.172 46 A CA -0.838 51.192 52.037 -0.011 0.000 0.733 46 A CB 0.966 19.958 19.000 -0.014 0.000 1.320 46 A HN 0.552 nan 8.150 nan 0.000 0.419 47 I N 0.830 121.401 120.570 0.002 0.000 2.662 47 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 47 I C -1.298 174.821 176.117 0.003 0.000 1.046 47 I CA -1.424 59.878 61.300 0.004 0.000 1.361 47 I CB 0.662 38.667 38.000 0.009 0.000 1.429 47 I HN 0.533 nan 8.210 nan 0.000 0.558 48 P HA -0.204 nan 4.420 nan 0.000 0.212 48 P C -0.040 177.262 177.300 0.003 0.000 0.886 48 P CA 1.463 64.564 63.100 0.002 0.000 1.017 48 P CB 0.069 31.770 31.700 0.002 0.000 0.686 49 R N 0.745 121.247 120.500 0.004 0.000 4.886 49 R HA 0.232 4.572 4.340 -0.000 0.000 0.181 49 R C 0.784 177.088 176.300 0.006 0.000 1.989 49 R CA -0.058 56.044 56.100 0.004 0.000 1.623 49 R CB -1.762 28.541 30.300 0.005 0.000 1.383 49 R HN 0.237 nan 8.270 nan 0.000 0.847 50 G N -0.260 108.543 108.800 0.004 0.000 2.544 50 G HA2 0.249 4.209 3.960 -0.000 0.000 0.242 50 G HA3 0.249 4.209 3.960 -0.000 0.000 0.242 50 G C 0.665 175.567 174.900 0.003 0.000 1.247 50 G CA -0.068 45.035 45.100 0.005 0.000 0.840 50 G HN 0.414 nan 8.290 nan 0.000 0.578 51 A N 0.637 123.459 122.820 0.004 0.000 2.278 51 A HA 0.502 4.822 4.320 -0.000 0.000 0.212 51 A C 0.439 178.021 177.584 -0.002 0.000 1.213 51 A CA 0.291 52.330 52.037 0.002 0.000 0.840 51 A CB -0.028 18.974 19.000 0.004 0.000 0.866 51 A HN 1.324 nan 8.150 nan 0.000 0.489 52 V N -0.033 119.879 119.914 -0.004 0.000 2.851 52 V HA 0.377 4.497 4.120 -0.000 0.000 0.290 52 V C -1.669 174.419 176.094 -0.009 0.000 1.330 52 V CA -0.842 61.453 62.300 -0.008 0.000 0.944 52 V CB 1.935 33.751 31.823 -0.013 0.000 1.090 52 V HN 0.373 nan 8.190 nan 0.000 0.436 53 K N 3.256 123.650 120.400 -0.010 0.000 2.132 53 K HA 0.597 4.917 4.320 -0.000 0.000 0.241 53 K C 0.004 176.595 176.600 -0.015 0.000 1.000 53 K CA -0.537 55.744 56.287 -0.010 0.000 0.911 53 K CB 0.704 33.200 32.500 -0.006 0.000 1.093 53 K HN 0.743 nan 8.250 nan 0.000 0.460 54 E N 0.194 120.386 120.200 -0.013 0.000 2.442 54 E HA 0.119 4.469 4.350 -0.000 0.000 0.262 54 E C 0.372 176.963 176.600 -0.015 0.000 1.004 54 E CA 0.872 57.261 56.400 -0.017 0.000 0.928 54 E CB 0.102 29.797 29.700 -0.010 0.000 0.937 54 E HN 0.734 nan 8.360 nan 0.000 0.446 55 G N 2.855 111.643 108.800 -0.020 0.000 2.246 55 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.273 55 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.273 55 G C -0.847 174.045 174.900 -0.014 0.000 1.055 55 G CA -0.021 45.071 45.100 -0.014 0.000 0.851 55 G HN 0.500 nan 8.290 nan 0.000 0.500 56 D N -0.291 120.097 120.400 -0.020 0.000 2.303 56 D HA 0.467 5.107 4.640 -0.000 0.000 0.236 56 D C 0.563 176.851 176.300 -0.020 0.000 1.068 56 D CA -0.402 53.588 54.000 -0.017 0.000 0.830 56 D CB 1.846 42.636 40.800 -0.018 0.000 1.109 56 D HN 0.167 nan 8.370 nan 0.000 0.496 57 V N 2.801 122.706 119.914 -0.015 0.000 2.415 57 V HA 0.294 4.414 4.120 -0.000 0.000 0.267 57 V C 0.854 176.938 176.094 -0.016 0.000 1.042 57 V CA -0.350 61.941 62.300 -0.015 0.000 1.000 57 V CB 0.144 31.961 31.823 -0.010 0.000 1.015 57 V HN 0.414 nan 8.190 nan 0.000 0.478 58 V N 3.041 122.943 119.914 -0.021 0.000 3.145 58 V HA 0.802 4.922 4.120 -0.000 0.000 0.311 58 V C -0.546 175.537 176.094 -0.019 0.000 1.238 58 V CA -1.075 61.213 62.300 -0.020 0.000 1.066 58 V CB 2.591 34.398 31.823 -0.027 0.000 1.144 58 V HN 0.631 nan 8.190 nan 0.000 0.465 59 K N 0.680 121.070 120.400 -0.016 0.000 2.238 59 K HA 0.955 5.275 4.320 -0.000 0.000 0.239 59 K C -0.556 176.027 176.600 -0.028 0.000 0.987 59 K CA -0.218 56.061 56.287 -0.012 0.000 0.857 59 K CB 2.006 34.509 32.500 0.005 0.000 1.154 59 K HN 1.470 nan 8.250 nan 0.000 0.439 60 A N 0.180 122.978 122.820 -0.037 0.000 2.583 60 A HA 0.453 4.773 4.320 -0.000 0.000 0.292 60 A C -1.796 175.723 177.584 -0.110 0.000 1.045 60 A CA -0.673 51.320 52.037 -0.074 0.000 0.672 60 A CB 1.393 20.345 19.000 -0.081 0.000 1.283 60 A HN 0.355 nan 8.150 nan 0.000 0.419 61 V N 1.307 121.101 119.914 -0.200 0.000 2.581 61 V HA 0.648 4.768 4.120 -0.000 0.000 0.303 61 V C -0.499 175.435 176.094 -0.268 0.000 1.041 61 V CA -0.535 61.577 62.300 -0.313 0.000 0.907 61 V CB 1.817 33.214 31.823 -0.710 0.000 0.994 61 V HN 1.010 nan 8.190 nan 0.000 0.442 62 V N 7.696 127.477 119.914 -0.221 0.000 2.405 62 V HA 0.117 4.237 4.120 -0.000 0.000 0.264 62 V C 1.131 177.087 176.094 -0.229 0.000 1.048 62 V CA 0.544 62.735 62.300 -0.182 0.000 0.966 62 V CB 0.857 32.609 31.823 -0.117 0.000 1.015 62 V HN 0.882 nan 8.190 nan 0.000 0.477 63 V N 2.644 122.408 119.914 -0.250 0.000 2.878 63 V HA 0.260 4.380 4.120 -0.000 0.000 0.250 63 V C 0.847 176.691 176.094 -0.417 0.000 1.075 63 V CA 0.581 62.709 62.300 -0.287 0.000 1.096 63 V CB -0.659 31.007 31.823 -0.261 0.000 0.724 63 V HN 0.817 nan 8.190 nan 0.000 0.467 64 R N 0.375 120.606 120.500 -0.449 0.000 2.799 64 R HA 0.717 5.057 4.340 -0.000 0.000 0.270 64 R C -0.886 175.226 176.300 -0.314 0.000 1.010 64 R CA 0.113 55.777 56.100 -0.727 0.000 0.916 64 R CB 2.016 31.721 30.300 -0.991 0.000 1.228 64 R HN 0.390 nan 8.270 nan 0.000 0.469 65 T N -2.057 112.405 114.554 -0.153 0.000 2.883 65 T HA 0.302 4.652 4.350 -0.000 0.000 0.301 65 T C 0.129 174.901 174.700 0.119 0.000 1.158 65 T CA -0.965 61.141 62.100 0.009 0.000 1.007 65 T CB 2.240 71.126 68.868 0.031 0.000 1.186 65 T HN 0.515 nan 8.240 nan 0.000 0.499 66 K N 0.308 120.762 120.400 0.090 0.000 2.379 66 K HA 0.279 4.599 4.320 -0.000 0.000 0.194 66 K C 0.472 177.121 176.600 0.083 0.000 1.031 66 K CA 0.346 56.694 56.287 0.102 0.000 1.037 66 K CB -0.086 32.458 32.500 0.074 0.000 0.824 66 K HN 0.497 nan 8.250 nan 0.000 0.516 67 K N 3.108 123.550 120.400 0.069 0.000 2.266 67 K HA 0.050 4.370 4.320 -0.000 0.000 0.274 67 K C -0.814 175.816 176.600 0.050 0.000 1.090 67 K CA -0.465 55.847 56.287 0.042 0.000 0.925 67 K CB 0.256 32.766 32.500 0.015 0.000 1.225 67 K HN 0.185 nan 8.250 nan 0.000 0.458 68 E N 5.082 125.308 120.200 0.042 0.000 2.760 68 E HA -0.150 4.200 4.350 -0.000 0.000 0.268 68 E C -0.448 176.172 176.600 0.033 0.000 0.935 68 E CA 0.667 57.090 56.400 0.039 0.000 0.960 68 E CB 0.042 29.747 29.700 0.008 0.000 0.931 68 E HN 0.514 nan 8.360 nan 0.000 0.483 69 I N 1.655 122.256 120.570 0.052 0.000 2.428 69 I HA 0.273 4.443 4.170 -0.000 0.000 0.296 69 I C 0.543 176.673 176.117 0.023 0.000 0.985 69 I CA -0.943 60.382 61.300 0.041 0.000 1.260 69 I CB 0.982 39.024 38.000 0.071 0.000 1.389 69 I HN 0.219 nan 8.210 nan 0.000 0.484 70 K N 5.311 125.718 120.400 0.012 0.000 2.211 70 K HA 0.433 4.753 4.320 -0.000 0.000 0.275 70 K C -0.615 175.991 176.600 0.010 0.000 1.024 70 K CA -0.894 55.396 56.287 0.005 0.000 0.887 70 K CB 1.089 33.588 32.500 -0.002 0.000 1.084 70 K HN 0.362 nan 8.250 nan 0.000 0.463 71 R N 3.089 123.594 120.500 0.008 0.000 2.308 71 R HA 0.112 4.452 4.340 -0.000 0.000 0.305 71 R C -1.866 174.438 176.300 0.006 0.000 1.053 71 R CA -2.374 53.732 56.100 0.010 0.000 0.957 71 R CB 0.286 30.591 30.300 0.008 0.000 1.022 71 R HN 0.483 nan 8.270 nan 0.000 0.461 72 P HA -0.078 nan 4.420 nan 0.000 0.278 72 P C -0.652 176.650 177.300 0.004 0.000 1.366 72 P CA 0.687 63.791 63.100 0.006 0.000 0.750 72 P CB -0.232 31.473 31.700 0.008 0.000 1.271 73 D N -3.649 116.752 120.400 0.003 0.000 2.760 73 D HA 0.304 4.944 4.640 -0.000 0.000 0.314 73 D C 1.286 177.585 176.300 -0.001 0.000 1.464 73 D CA -0.262 53.739 54.000 0.001 0.000 0.797 73 D CB -0.167 40.635 40.800 0.002 0.000 1.149 73 D HN 0.035 nan 8.370 nan 0.000 0.455 74 G N 0.710 109.508 108.800 -0.002 0.000 2.480 74 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.246 74 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.246 74 G C 0.747 175.643 174.900 -0.007 0.000 1.073 74 G CA 0.683 45.780 45.100 -0.004 0.000 0.643 74 G HN 1.040 nan 8.290 nan 0.000 0.525 75 S N 0.132 115.828 115.700 -0.007 0.000 2.624 75 S HA 0.820 5.290 4.470 -0.000 0.000 0.263 75 S C 0.096 174.688 174.600 -0.012 0.000 1.287 75 S CA 0.838 59.031 58.200 -0.012 0.000 0.990 75 S CB 2.012 65.205 63.200 -0.013 0.000 0.950 75 S HN 2.203 nan 8.310 nan 0.000 0.561 76 A N 0.291 123.098 122.820 -0.021 0.000 2.589 76 A HA 0.717 5.037 4.320 -0.000 0.000 0.296 76 A C -1.460 176.096 177.584 -0.046 0.000 1.062 76 A CA -0.653 51.372 52.037 -0.021 0.000 0.686 76 A CB 1.127 20.118 19.000 -0.015 0.000 1.282 76 A HN 0.954 nan 8.150 nan 0.000 0.404 77 I N 0.674 121.216 120.570 -0.047 0.000 2.545 77 I HA 0.753 4.923 4.170 -0.000 0.000 0.292 77 I C -0.205 175.846 176.117 -0.111 0.000 1.040 77 I CA -0.445 60.776 61.300 -0.132 0.000 1.068 77 I CB 1.683 39.581 38.000 -0.170 0.000 1.251 77 I HN 0.750 nan 8.210 nan 0.000 0.424 78 R N 6.076 126.456 120.500 -0.199 0.000 2.628 78 R HA 0.621 4.961 4.340 -0.000 0.000 0.288 78 R C -1.762 174.428 176.300 -0.183 0.000 0.980 78 R CA -0.403 55.657 56.100 -0.065 0.000 0.891 78 R CB 1.064 31.349 30.300 -0.024 0.000 1.188 78 R HN 0.433 nan 8.270 nan 0.000 0.450 79 F N 1.058 121.010 119.950 0.003 0.000 2.461 79 F HA 0.300 4.827 4.527 -0.000 0.000 0.337 79 F C 1.097 176.902 175.800 0.008 0.000 1.079 79 F CA -0.710 57.293 58.000 0.006 0.000 1.032 79 F CB 1.059 40.063 39.000 0.006 0.000 1.327 79 F HN 0.588 nan 8.300 nan 0.000 0.491 80 D N -0.648 119.890 120.400 0.229 0.000 2.349 80 D HA 0.084 4.723 4.640 -0.000 0.000 0.224 80 D C -0.697 175.669 176.300 0.110 0.000 1.029 80 D CA 0.785 54.861 54.000 0.126 0.000 0.879 80 D CB -0.104 40.753 40.800 0.095 0.000 0.906 80 D HN 0.527 nan 8.370 nan 0.000 0.528 81 D N -2.063 118.413 120.400 0.126 0.000 2.779 81 D HA 0.127 4.767 4.640 -0.000 0.000 0.331 81 D C -1.262 175.063 176.300 0.042 0.000 1.331 81 D CA -0.849 53.195 54.000 0.074 0.000 0.866 81 D CB -0.011 40.822 40.800 0.056 0.000 1.409 81 D HN -0.265 nan 8.370 nan 0.000 0.486 82 N N -0.685 118.027 118.700 0.020 0.000 2.469 82 N HA 0.668 5.408 4.740 -0.000 0.000 0.253 82 N C -0.907 174.576 175.510 -0.044 0.000 0.970 82 N CA -0.517 52.524 53.050 -0.014 0.000 0.940 82 N CB 1.868 40.364 38.487 0.015 0.000 1.128 82 N HN 0.650 nan 8.380 nan 0.000 0.503 83 A N 1.403 124.158 122.820 -0.108 0.000 2.320 83 A HA 0.926 5.246 4.320 -0.000 0.000 0.334 83 A C -0.543 176.961 177.584 -0.134 0.000 1.147 83 A CA -0.566 51.401 52.037 -0.117 0.000 0.820 83 A CB 1.046 19.954 19.000 -0.154 0.000 1.218 83 A HN 0.629 nan 8.150 nan 0.000 0.482 84 A N 0.210 122.960 122.820 -0.118 0.000 2.485 84 A HA 0.806 5.126 4.320 -0.000 0.000 0.292 84 A C -1.352 176.147 177.584 -0.141 0.000 1.147 84 A CA -0.565 51.393 52.037 -0.132 0.000 0.750 84 A CB 1.559 20.497 19.000 -0.104 0.000 1.331 84 A HN 1.391 nan 8.150 nan 0.000 0.419 85 V N 1.329 121.148 119.914 -0.159 0.000 2.612 85 V HA 0.301 4.421 4.120 -0.000 0.000 0.301 85 V C -1.093 174.924 176.094 -0.129 0.000 1.059 85 V CA -0.302 61.905 62.300 -0.156 0.000 0.886 85 V CB 1.468 33.174 31.823 -0.196 0.000 1.007 85 V HN 0.716 nan 8.190 nan 0.000 0.426 86 I N 6.748 127.260 120.570 -0.096 0.000 2.618 86 I HA 0.183 4.353 4.170 -0.000 0.000 0.284 86 I C 0.231 176.318 176.117 -0.050 0.000 1.146 86 I CA 0.811 62.070 61.300 -0.068 0.000 1.425 86 I CB 0.025 37.994 38.000 -0.053 0.000 1.383 86 I HN 0.286 nan 8.210 nan 0.000 0.562 87 I N 5.295 125.847 120.570 -0.030 0.000 3.133 87 I HA 0.462 4.632 4.170 -0.000 0.000 0.311 87 I C -0.070 176.052 176.117 0.010 0.000 1.072 87 I CA -0.812 60.491 61.300 0.005 0.000 1.015 87 I CB 1.649 39.674 38.000 0.042 0.000 1.233 87 I HN 0.684 nan 8.210 nan 0.000 0.473 88 N N 0.663 119.376 118.700 0.023 0.000 2.328 88 N HA 0.222 4.962 4.740 -0.000 0.000 0.299 88 N C 0.018 175.541 175.510 0.021 0.000 1.179 88 N CA -0.470 52.589 53.050 0.015 0.000 0.793 88 N CB 1.279 39.773 38.487 0.011 0.000 1.366 88 N HN 0.340 nan 8.380 nan 0.000 0.493 89 N N 0.448 119.156 118.700 0.014 0.000 2.096 89 N HA -0.219 4.521 4.740 -0.000 0.000 0.195 89 N C 0.821 176.339 175.510 0.014 0.000 1.017 89 N CA 1.719 54.777 53.050 0.013 0.000 0.870 89 N CB -0.156 38.336 38.487 0.007 0.000 1.024 89 N HN 0.612 nan 8.380 nan 0.000 0.434 90 Q N 0.158 119.964 119.800 0.010 0.000 2.452 90 Q HA 0.038 4.378 4.340 -0.000 0.000 0.214 90 Q C 0.061 176.067 176.000 0.010 0.000 0.966 90 Q CA 0.003 55.809 55.803 0.005 0.000 0.964 90 Q CB 0.221 28.959 28.738 0.000 0.000 0.992 90 Q HN 0.300 nan 8.270 nan 0.000 0.517 91 L N -0.225 121.017 121.223 0.031 0.000 4.813 91 L HA -0.264 4.076 4.340 -0.000 0.000 0.434 91 L C -0.258 176.674 176.870 0.103 0.000 1.106 91 L CA 1.519 56.401 54.840 0.070 0.000 0.991 91 L CB -1.868 40.208 42.059 0.028 0.000 2.005 91 L HN 0.421 nan 8.230 nan 0.000 0.817 92 E N 1.621 121.858 120.200 0.062 0.000 2.277 92 E HA 0.342 4.692 4.350 -0.000 0.000 0.274 92 E C -1.931 174.704 176.600 0.059 0.000 1.022 92 E CA -1.928 54.510 56.400 0.063 0.000 0.853 92 E CB 0.751 30.467 29.700 0.027 0.000 1.086 92 E HN 0.108 nan 8.360 nan 0.000 0.397 93 P HA 0.001 nan 4.420 nan 0.000 0.267 93 P C -0.328 176.969 177.300 -0.004 0.000 1.209 93 P CA 0.233 63.341 63.100 0.013 0.000 0.763 93 P CB 0.630 32.329 31.700 -0.001 0.000 0.816 94 R N 1.980 122.471 120.500 -0.014 0.000 2.313 94 R HA 0.141 4.481 4.340 -0.000 0.000 0.199 94 R C 1.497 177.784 176.300 -0.022 0.000 0.958 94 R CA 0.164 56.256 56.100 -0.014 0.000 1.047 94 R CB 0.066 30.358 30.300 -0.013 0.000 0.955 94 R HN 0.556 nan 8.270 nan 0.000 0.481 95 G N -0.475 108.302 108.800 -0.038 0.000 2.531 95 G HA2 0.182 4.142 3.960 -0.000 0.000 0.281 95 G HA3 0.182 4.142 3.960 -0.000 0.000 0.281 95 G C 0.521 175.397 174.900 -0.041 0.000 1.382 95 G CA 0.146 45.216 45.100 -0.049 0.000 1.045 95 G HN 0.176 nan 8.290 nan 0.000 0.533 96 T N -3.985 110.542 114.554 -0.047 0.000 3.186 96 T HA 0.409 4.759 4.350 -0.000 0.000 0.292 96 T C 0.609 175.283 174.700 -0.042 0.000 0.915 96 T CA -0.248 61.835 62.100 -0.028 0.000 0.902 96 T CB 0.377 69.244 68.868 -0.001 0.000 1.192 96 T HN 0.400 nan 8.240 nan 0.000 0.563 97 R N -0.208 120.226 120.500 -0.110 0.000 2.929 97 R HA 0.849 5.189 4.340 -0.000 0.000 0.259 97 R C -1.927 174.110 176.300 -0.438 0.000 1.141 97 R CA -0.669 55.314 56.100 -0.194 0.000 0.991 97 R CB 1.608 31.857 30.300 -0.085 0.000 1.287 97 R HN 0.256 nan 8.270 nan 0.000 0.450 98 V N 1.373 120.851 119.914 -0.726 0.000 2.915 98 V HA 0.456 4.576 4.120 -0.000 0.000 0.273 98 V C -2.016 173.648 176.094 -0.716 0.000 1.538 98 V CA -0.744 61.087 62.300 -0.782 0.000 0.946 98 V CB 1.565 33.182 31.823 -0.344 0.000 1.183 98 V HN 0.562 nan 8.190 nan 0.000 0.446 99 F N 4.619 124.558 119.950 -0.019 0.000 2.523 99 F HA 1.011 5.538 4.527 0.000 0.000 0.329 99 F C 0.984 176.780 175.800 -0.007 0.000 1.061 99 F CA -0.184 57.810 58.000 -0.009 0.000 0.967 99 F CB 1.452 40.448 39.000 -0.007 0.000 1.218 99 F HN 1.258 nan 8.300 nan 0.000 0.480 100 G N 1.243 110.164 108.800 0.202 0.000 2.877 100 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.279 100 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.279 100 G C -3.065 171.894 174.900 0.098 0.000 1.431 100 G CA -1.390 43.789 45.100 0.132 0.000 0.883 100 G HN 0.524 nan 8.290 nan 0.000 0.547 101 P HA 0.495 nan 4.420 nan 0.000 0.274 101 P C -0.057 177.294 177.300 0.086 0.000 1.264 101 P CA 0.490 63.702 63.100 0.186 0.000 0.795 101 P CB 0.773 32.697 31.700 0.374 0.000 1.064 102 V N -4.582 115.397 119.914 0.110 0.000 2.950 102 V HA 0.711 4.831 4.120 -0.000 0.000 0.295 102 V C -0.622 175.532 176.094 0.100 0.000 1.297 102 V CA -1.485 60.779 62.300 -0.061 0.000 0.962 102 V CB 0.964 32.742 31.823 -0.075 0.000 1.081 102 V HN 0.665 nan 8.190 nan 0.000 0.432 103 A N 3.680 126.538 122.820 0.063 0.000 2.483 103 A HA 0.509 4.829 4.320 -0.000 0.000 0.238 103 A C 1.228 178.873 177.584 0.101 0.000 1.070 103 A CA 0.325 52.485 52.037 0.206 0.000 0.770 103 A CB 0.155 19.262 19.000 0.178 0.000 1.008 103 A HN 1.385 nan 8.150 nan 0.000 0.497 104 R N 0.508 121.070 120.500 0.104 0.000 2.339 104 R HA -0.015 4.325 4.340 -0.000 0.000 0.199 104 R C 0.187 176.528 176.300 0.067 0.000 1.018 104 R CA 1.255 57.399 56.100 0.072 0.000 1.036 104 R CB -0.121 30.216 30.300 0.062 0.000 0.899 104 R HN 0.673 nan 8.270 nan 0.000 0.473 105 E N 1.290 121.531 120.200 0.069 0.000 2.333 105 E HA -0.086 4.264 4.350 -0.000 0.000 0.198 105 E C 1.591 178.243 176.600 0.086 0.000 1.007 105 E CA 0.833 57.273 56.400 0.066 0.000 0.845 105 E CB -0.118 29.617 29.700 0.059 0.000 0.766 105 E HN 0.400 nan 8.360 nan 0.000 0.507 106 L N -0.166 121.109 121.223 0.085 0.000 2.056 106 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 106 L C 2.542 179.525 176.870 0.188 0.000 1.078 106 L CA 1.204 56.136 54.840 0.155 0.000 0.749 106 L CB -0.316 41.788 42.059 0.076 0.000 0.901 106 L HN 0.077 nan 8.230 nan 0.000 0.433 107 R N 0.532 121.099 120.500 0.111 0.000 2.096 107 R HA -0.213 4.127 4.340 -0.000 0.000 0.240 107 R C 2.258 178.594 176.300 0.060 0.000 1.139 107 R CA 1.994 58.142 56.100 0.080 0.000 0.952 107 R CB -0.167 30.165 30.300 0.053 0.000 0.854 107 R HN 0.489 nan 8.270 nan 0.000 0.436 108 E N 0.035 120.272 120.200 0.061 0.000 2.216 108 E HA -0.143 4.206 4.350 -0.000 0.000 0.192 108 E C 1.109 177.734 176.600 0.041 0.000 0.988 108 E CA 0.730 57.154 56.400 0.040 0.000 0.834 108 E CB 0.015 29.737 29.700 0.037 0.000 0.772 108 E HN 0.205 nan 8.360 nan 0.000 0.479 109 K N 0.721 121.176 120.400 0.093 0.000 2.432 109 K HA 0.066 4.386 4.320 -0.000 0.000 0.196 109 K C 0.795 177.374 176.600 -0.035 0.000 1.038 109 K CA 0.809 57.162 56.287 0.109 0.000 0.986 109 K CB 0.082 32.745 32.500 0.271 0.000 0.782 109 K HN 0.345 nan 8.250 nan 0.000 0.485 110 G N 1.362 110.126 108.800 -0.060 0.000 2.956 110 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.263 110 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.263 110 G C -0.348 174.210 174.900 -0.571 0.000 1.090 110 G CA -0.637 44.306 45.100 -0.262 0.000 1.185 110 G HN 0.192 nan 8.290 nan 0.000 0.566 111 F N 1.171 121.113 119.950 -0.013 0.000 2.538 111 F HA 0.294 4.821 4.527 0.000 0.000 0.390 111 F C 1.895 177.683 175.800 -0.020 0.000 1.448 111 F CA -0.763 57.225 58.000 -0.019 0.000 1.115 111 F CB 0.163 39.148 39.000 -0.025 0.000 1.268 111 F HN 0.229 nan 8.300 nan 0.000 0.515 112 M N -0.896 118.752 119.600 0.080 0.000 2.124 112 M HA -0.278 4.202 4.480 -0.000 0.000 0.253 112 M C 2.285 178.619 176.300 0.056 0.000 1.077 112 M CA 1.699 57.030 55.300 0.051 0.000 1.085 112 M CB -0.932 31.676 32.600 0.013 0.000 1.320 112 M HN 0.146 nan 8.290 nan 0.000 0.404 113 K N 0.713 121.149 120.400 0.060 0.000 1.971 113 K HA -0.129 4.191 4.320 -0.000 0.000 0.221 113 K C 2.075 178.700 176.600 0.041 0.000 1.050 113 K CA 1.445 57.759 56.287 0.046 0.000 0.967 113 K CB -0.822 31.710 32.500 0.054 0.000 0.733 113 K HN 0.307 nan 8.250 nan 0.000 0.445 114 I N 1.483 122.092 120.570 0.066 0.000 2.181 114 I HA -0.297 3.873 4.170 -0.000 0.000 0.247 114 I C 2.503 178.617 176.117 -0.005 0.000 1.081 114 I CA 1.328 62.633 61.300 0.007 0.000 1.340 114 I CB -1.523 36.468 38.000 -0.016 0.000 1.036 114 I HN -0.071 nan 8.210 nan 0.000 0.417 115 V N 1.578 121.512 119.914 0.034 0.000 2.216 115 V HA -0.257 3.862 4.120 -0.000 0.000 0.243 115 V C 2.665 178.768 176.094 0.016 0.000 1.044 115 V CA 2.359 64.675 62.300 0.027 0.000 0.995 115 V CB -1.288 30.565 31.823 0.049 0.000 0.633 115 V HN 0.559 nan 8.190 nan 0.000 0.446 116 S N 0.102 115.814 115.700 0.020 0.000 2.419 116 S HA -0.175 4.295 4.470 -0.000 0.000 0.235 116 S C 1.926 176.529 174.600 0.006 0.000 1.019 116 S CA 1.636 59.844 58.200 0.014 0.000 0.982 116 S CB -0.731 62.478 63.200 0.014 0.000 0.789 116 S HN 0.460 nan 8.310 nan 0.000 0.490 117 L N 0.904 122.124 121.223 -0.004 0.000 2.395 117 L HA 0.247 4.587 4.340 -0.000 0.000 0.218 117 L C 1.484 178.336 176.870 -0.031 0.000 1.130 117 L CA 0.293 55.121 54.840 -0.021 0.000 0.826 117 L CB -0.486 41.550 42.059 -0.039 0.000 0.941 117 L HN 0.435 nan 8.230 nan 0.000 0.451 118 A N 0.109 122.916 122.820 -0.023 0.000 2.332 118 A HA 0.337 4.657 4.320 -0.000 0.000 0.258 118 A C -1.665 175.928 177.584 0.015 0.000 1.087 118 A CA -0.828 51.199 52.037 -0.018 0.000 0.802 118 A CB -0.192 18.800 19.000 -0.012 0.000 1.042 118 A HN 0.081 nan 8.150 nan 0.000 0.489 119 P HA 0.227 nan 4.420 nan 0.000 0.267 119 P C -0.468 176.863 177.300 0.052 0.000 1.289 119 P CA 0.480 63.611 63.100 0.051 0.000 0.866 119 P CB 0.529 32.275 31.700 0.077 0.000 1.309 120 E N -0.381 119.851 120.200 0.053 0.000 2.597 120 E HA 0.330 4.680 4.350 -0.000 0.000 0.310 120 E C -2.122 174.521 176.600 0.073 0.000 0.970 120 E CA -0.521 55.917 56.400 0.062 0.000 0.819 120 E CB 1.278 31.024 29.700 0.077 0.000 1.267 120 E HN -0.317 nan 8.360 nan 0.000 0.411 121 V N 6.015 125.970 119.914 0.068 0.000 2.357 121 V HA 0.443 4.563 4.120 -0.000 0.000 0.281 121 V C -0.111 176.032 176.094 0.083 0.000 1.015 121 V CA -0.465 61.882 62.300 0.079 0.000 0.827 121 V CB 0.680 32.536 31.823 0.056 0.000 1.018 121 V HN 0.685 nan 8.190 nan 0.000 0.432 122 L N 0.000 121.297 121.223 0.124 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.887 54.840 0.078 0.000 0.813 122 L CB 0.000 42.072 42.059 0.022 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502