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 2oik_1_C DATA FIRST_RESID 6 DATA SEQUENCE SFHKNCELCT TAGGEILWQD ALCRVVHVEN QDYPGFCRVI LNRHVKEXSD DATA SEQUENCE LRPAERDHLX LVVFAVEEAV REVXRPDKIN LASLGNXTPH VHWHVIPRFK DATA SEQUENCE RDRHFPNSVW GETKRESLPQ ALDQGSTTAL KKAISVRLDQ 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.784 174.600 0.307 0.000 1.055 6 S CA 0.000 58.321 58.200 0.201 0.000 1.107 6 S CB 0.000 63.288 63.200 0.147 0.000 0.593 7 F N 4.064 124.121 119.950 0.178 0.000 2.500 7 F HA 0.674 5.201 4.527 -0.000 0.000 0.349 7 F C -0.944 174.973 175.800 0.195 0.000 1.127 7 F CA -0.673 57.425 58.000 0.162 0.000 0.998 7 F CB 1.005 40.054 39.000 0.081 0.000 1.237 7 F HN 0.099 nan 8.300 nan 0.000 0.439 8 H N 5.385 124.125 119.070 -0.550 0.000 2.594 8 H HA 0.244 4.800 4.556 -0.000 0.000 0.304 8 H C 1.039 175.917 175.328 -0.750 0.000 1.068 8 H CA -0.697 55.020 56.048 -0.552 0.000 1.308 8 H CB 1.476 30.850 29.762 -0.648 0.000 1.409 8 H HN 0.641 nan 8.280 nan 0.000 0.460 9 K N 1.026 121.179 120.400 -0.412 0.000 2.362 9 K HA -0.118 4.202 4.320 -0.000 0.000 0.200 9 K C 1.013 177.496 176.600 -0.195 0.000 1.046 9 K CA 1.390 57.496 56.287 -0.302 0.000 0.952 9 K CB -0.008 32.523 32.500 0.052 0.000 0.753 9 K HN 0.524 nan 8.250 nan 0.000 0.466 10 N N 1.088 119.694 118.700 -0.157 0.000 2.270 10 N HA 0.051 4.791 4.740 -0.000 0.000 0.198 10 N C -0.000 175.453 175.510 -0.094 0.000 1.117 10 N CA 0.270 53.263 53.050 -0.096 0.000 0.845 10 N CB -0.047 38.403 38.487 -0.062 0.000 0.980 10 N HN 0.405 nan 8.380 nan 0.000 0.486 11 C N 0.481 119.694 119.300 -0.145 0.000 2.285 11 C HA 0.388 4.848 4.460 -0.000 0.000 0.335 11 C C 1.781 176.690 174.990 -0.136 0.000 1.267 11 C CA -0.409 58.547 59.018 -0.103 0.000 1.762 11 C CB -0.317 27.380 27.740 -0.073 0.000 2.365 11 C HN 0.725 nan 8.230 nan 0.000 0.527 12 E N 2.604 122.735 120.200 -0.115 0.000 2.160 12 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 12 E C 1.367 177.852 176.600 -0.191 0.000 0.991 12 E CA 1.517 57.839 56.400 -0.130 0.000 0.810 12 E CB 0.056 29.687 29.700 -0.114 0.000 0.742 12 E HN 0.897 nan 8.360 nan 0.000 0.466 13 L N -0.347 120.694 121.223 -0.304 0.000 2.558 13 L HA 0.008 4.348 4.340 -0.000 0.000 0.225 13 L C 1.900 178.488 176.870 -0.470 0.000 1.128 13 L CA -0.200 54.328 54.840 -0.519 0.000 0.868 13 L CB 0.223 41.726 42.059 -0.927 0.000 1.006 13 L HN 0.348 nan 8.230 nan 0.000 0.454 14 C N -0.720 118.442 119.300 -0.230 0.000 2.504 14 C HA -0.039 4.421 4.460 -0.000 0.000 0.279 14 C C 2.758 177.740 174.990 -0.013 0.000 1.358 14 C CA 1.180 60.149 59.018 -0.080 0.000 1.747 14 C CB -0.400 27.163 27.740 -0.296 0.000 2.037 14 C HN 0.624 nan 8.230 nan 0.000 0.503 15 T N -2.150 112.362 114.554 -0.069 0.000 3.014 15 T HA 0.099 4.449 4.350 -0.000 0.000 0.250 15 T C 0.583 175.309 174.700 0.043 0.000 1.060 15 T CA 0.806 62.938 62.100 0.052 0.000 1.040 15 T CB -0.194 68.673 68.868 -0.002 0.000 0.971 15 T HN 0.542 nan 8.240 nan 0.000 0.497 16 T N -1.655 112.889 114.554 -0.016 0.000 2.893 16 T HA 0.787 5.136 4.350 -0.000 0.000 0.291 16 T C 1.368 176.050 174.700 -0.031 0.000 1.028 16 T CA -0.308 61.780 62.100 -0.019 0.000 0.995 16 T CB 1.789 70.633 68.868 -0.040 0.000 1.051 16 T HN 0.049 nan 8.240 nan 0.000 0.470 17 A N 1.517 124.330 122.820 -0.011 0.000 1.940 17 A HA 0.378 4.698 4.320 -0.000 0.000 0.219 17 A C 2.149 179.718 177.584 -0.024 0.000 1.176 17 A CA 1.801 53.834 52.037 -0.006 0.000 0.631 17 A CB -1.541 17.466 19.000 0.012 0.000 0.814 17 A HN 2.402 nan 8.150 nan 0.000 0.446 18 G N -3.567 105.208 108.800 -0.041 0.000 2.175 18 G HA2 0.287 4.247 3.960 -0.000 0.000 0.244 18 G HA3 0.287 4.247 3.960 -0.000 0.000 0.244 18 G C 1.094 175.970 174.900 -0.040 0.000 0.982 18 G CA 0.643 45.707 45.100 -0.060 0.000 0.641 18 G HN 2.265 nan 8.290 nan 0.000 0.527 19 G N -1.033 107.759 108.800 -0.014 0.000 2.333 19 G HA2 0.508 4.468 3.960 -0.000 0.000 0.288 19 G HA3 0.508 4.468 3.960 -0.000 0.000 0.288 19 G C -0.990 173.931 174.900 0.035 0.000 1.286 19 G CA 0.221 45.316 45.100 -0.008 0.000 0.865 19 G HN 0.882 nan 8.290 nan 0.000 0.506 20 E N 0.141 120.383 120.200 0.070 0.000 2.265 20 E HA 0.328 4.678 4.350 -0.000 0.000 0.272 20 E C 0.197 176.871 176.600 0.123 0.000 1.067 20 E CA -0.395 56.067 56.400 0.103 0.000 0.900 20 E CB 0.246 30.035 29.700 0.148 0.000 1.017 20 E HN 0.322 nan 8.360 nan 0.000 0.431 21 I N 6.638 127.265 120.570 0.095 0.000 2.581 21 I HA -0.096 4.074 4.170 -0.000 0.000 0.285 21 I C 0.959 177.150 176.117 0.123 0.000 1.129 21 I CA 0.204 61.566 61.300 0.103 0.000 1.397 21 I CB 0.501 38.539 38.000 0.064 0.000 1.399 21 I HN 0.691 nan 8.210 nan 0.000 0.537 22 L N 5.976 127.302 121.223 0.173 0.000 2.408 22 L HA 0.218 4.558 4.340 -0.000 0.000 0.215 22 L C 0.030 177.070 176.870 0.282 0.000 1.081 22 L CA 0.067 55.025 54.840 0.195 0.000 0.840 22 L CB 0.106 42.285 42.059 0.201 0.000 1.002 22 L HN 0.591 nan 8.230 nan 0.000 0.468 23 W N -0.015 121.322 121.300 0.063 0.000 3.419 23 W HA 0.447 5.107 4.660 -0.000 0.000 0.298 23 W C -1.659 174.897 176.519 0.062 0.000 1.260 23 W CA -0.407 56.972 57.345 0.057 0.000 1.199 23 W CB 1.270 30.764 29.460 0.057 0.000 1.349 23 W HN -0.275 nan 8.180 nan 0.000 0.557 24 Q N 3.406 122.744 119.800 -0.769 0.000 2.353 24 Q HA 0.291 4.631 4.340 -0.000 0.000 0.275 24 Q C -1.242 174.124 176.000 -1.058 0.000 1.029 24 Q CA -0.706 54.725 55.803 -0.620 0.000 0.848 24 Q CB 3.169 31.726 28.738 -0.302 0.000 1.390 24 Q HN 0.546 nan 8.270 nan 0.000 0.401 25 D N -0.103 119.940 120.400 -0.594 0.000 2.714 25 D HA 0.476 5.116 4.640 -0.000 0.000 0.278 25 D C 0.442 176.681 176.300 -0.102 0.000 1.102 25 D CA -0.267 53.545 54.000 -0.314 0.000 1.108 25 D CB 0.225 40.976 40.800 -0.082 0.000 1.444 25 D HN 0.455 nan 8.370 nan 0.000 0.568 26 A N -0.465 122.332 122.820 -0.039 0.000 1.940 26 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 26 A C 2.021 179.592 177.584 -0.022 0.000 1.176 26 A CA 1.949 53.973 52.037 -0.022 0.000 0.631 26 A CB -0.880 18.117 19.000 -0.005 0.000 0.814 26 A HN 0.487 nan 8.150 nan 0.000 0.446 27 L N -0.962 120.233 121.223 -0.046 0.000 2.095 27 L HA 0.086 4.426 4.340 -0.000 0.000 0.204 27 L C 0.987 177.853 176.870 -0.007 0.000 1.080 27 L CA 1.609 56.388 54.840 -0.102 0.000 0.759 27 L CB -0.033 41.797 42.059 -0.382 0.000 0.914 27 L HN 0.765 nan 8.230 nan 0.000 0.439 28 C N -1.626 117.717 119.300 0.072 0.000 3.332 28 C HA 0.746 5.206 4.460 -0.000 0.000 0.329 28 C C -0.654 174.448 174.990 0.187 0.000 1.434 28 C CA -1.079 58.027 59.018 0.147 0.000 1.314 28 C CB 1.472 29.327 27.740 0.192 0.000 1.664 28 C HN 0.544 nan 8.230 nan 0.000 0.457 29 R N 0.597 121.217 120.500 0.200 0.000 2.771 29 R HA 0.869 5.209 4.340 -0.000 0.000 0.274 29 R C -1.979 174.480 176.300 0.266 0.000 0.987 29 R CA -0.601 55.628 56.100 0.215 0.000 0.908 29 R CB 1.700 32.068 30.300 0.114 0.000 1.213 29 R HN 0.651 nan 8.270 nan 0.000 0.468 30 V N 2.356 122.464 119.914 0.324 0.000 2.398 30 V HA 0.446 4.566 4.120 -0.000 0.000 0.286 30 V C 0.122 176.353 176.094 0.228 0.000 1.026 30 V CA -0.679 61.788 62.300 0.279 0.000 0.868 30 V CB 1.354 33.356 31.823 0.298 0.000 0.982 30 V HN 0.649 nan 8.190 nan 0.000 0.443 31 V N 1.207 121.242 119.914 0.202 0.000 2.769 31 V HA 0.569 4.689 4.120 -0.000 0.000 0.312 31 V C -0.234 175.999 176.094 0.232 0.000 1.061 31 V CA -0.739 61.669 62.300 0.181 0.000 0.931 31 V CB 1.799 33.690 31.823 0.112 0.000 1.010 31 V HN 0.948 nan 8.190 nan 0.000 0.433 32 H N 2.747 121.891 119.070 0.123 0.000 2.668 32 H HA 0.553 5.109 4.556 -0.000 0.000 0.303 32 H C -1.049 174.330 175.328 0.085 0.000 1.074 32 H CA -0.392 55.732 56.048 0.127 0.000 1.406 32 H CB 1.741 31.571 29.762 0.113 0.000 1.442 32 H HN 0.686 nan 8.280 nan 0.000 0.482 33 V N 6.403 126.120 119.914 -0.328 0.000 2.432 33 V HA 0.040 4.160 4.120 -0.000 0.000 0.275 33 V C 0.321 176.063 176.094 -0.586 0.000 1.043 33 V CA -0.528 61.540 62.300 -0.387 0.000 0.925 33 V CB 1.224 32.768 31.823 -0.465 0.000 0.985 33 V HN 0.791 nan 8.190 nan 0.000 0.466 34 E N 4.489 124.461 120.200 -0.379 0.000 2.003 34 E HA 0.156 4.506 4.350 -0.000 0.000 0.279 34 E C -0.395 176.118 176.600 -0.145 0.000 1.132 34 E CA -0.187 56.064 56.400 -0.248 0.000 0.888 34 E CB 0.491 30.128 29.700 -0.105 0.000 1.056 34 E HN 0.543 nan 8.360 nan 0.000 0.399 35 N N 2.153 120.802 118.700 -0.085 0.000 2.491 35 N HA -0.011 4.729 4.740 -0.000 0.000 0.274 35 N C 0.551 176.107 175.510 0.075 0.000 1.023 35 N CA -0.084 52.975 53.050 0.015 0.000 0.902 35 N CB 1.475 40.001 38.487 0.064 0.000 1.267 35 N HN 0.053 nan 8.380 nan 0.000 0.503 36 Q N 1.583 121.406 119.800 0.039 0.000 2.234 36 Q HA -0.085 4.255 4.340 -0.000 0.000 0.206 36 Q C 0.486 176.469 176.000 -0.028 0.000 0.980 36 Q CA 1.589 57.400 55.803 0.015 0.000 0.869 36 Q CB -0.121 28.617 28.738 0.001 0.000 0.912 36 Q HN 0.663 nan 8.270 nan 0.000 0.436 37 D N -1.625 118.745 120.400 -0.051 0.000 2.323 37 D HA -0.004 4.636 4.640 -0.000 0.000 0.209 37 D C -0.289 175.647 176.300 -0.606 0.000 0.973 37 D CA 0.695 54.514 54.000 -0.301 0.000 0.874 37 D CB 0.238 40.846 40.800 -0.320 0.000 0.930 37 D HN 0.480 nan 8.370 nan 0.000 0.521 38 Y N 0.624 121.031 120.300 0.178 0.000 2.584 38 Y HA 0.255 4.805 4.550 -0.000 0.000 0.358 38 Y C -2.239 173.833 175.900 0.286 0.000 1.028 38 Y CA -2.454 55.802 58.100 0.260 0.000 1.148 38 Y CB 1.190 39.873 38.460 0.371 0.000 1.126 38 Y HN -0.167 nan 8.280 nan 0.000 0.658 39 P HA 0.143 nan 4.420 nan 0.000 0.268 39 P C 0.993 178.536 177.300 0.405 0.000 1.205 39 P CA 1.083 64.378 63.100 0.326 0.000 0.771 39 P CB 1.400 33.198 31.700 0.163 0.000 0.858 40 G N 1.781 110.882 108.800 0.502 0.000 2.179 40 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 40 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 40 G C -0.102 175.080 174.900 0.470 0.000 0.977 40 G CA -0.349 44.977 45.100 0.378 0.000 0.641 40 G HN 0.532 nan 8.290 nan 0.000 0.533 41 F N 2.564 122.721 119.950 0.344 0.000 2.519 41 F HA 0.519 5.046 4.527 -0.000 0.000 0.375 41 F C 0.805 176.752 175.800 0.244 0.000 1.084 41 F CA -1.059 57.082 58.000 0.236 0.000 1.147 41 F CB -0.180 38.928 39.000 0.179 0.000 1.088 41 F HN 0.197 nan 8.300 nan 0.000 0.555 42 C N 6.261 125.940 119.300 0.631 0.000 2.470 42 C HA 0.739 5.198 4.460 -0.000 0.000 0.341 42 C C -0.023 175.261 174.990 0.489 0.000 1.190 42 C CA -0.917 58.383 59.018 0.469 0.000 1.904 42 C CB 1.961 29.890 27.740 0.315 0.000 2.354 42 C HN 0.786 nan 8.230 nan 0.000 0.509 43 R N 0.736 121.450 120.500 0.355 0.000 2.575 43 R HA 0.629 4.969 4.340 -0.000 0.000 0.293 43 R C -1.681 174.768 176.300 0.248 0.000 0.983 43 R CA -0.437 55.855 56.100 0.320 0.000 0.887 43 R CB 1.916 32.385 30.300 0.282 0.000 1.184 43 R HN 0.530 nan 8.270 nan 0.000 0.445 44 V N 5.709 125.775 119.914 0.253 0.000 2.348 44 V HA 0.381 4.501 4.120 -0.000 0.000 0.270 44 V C -0.008 176.241 176.094 0.259 0.000 1.037 44 V CA -0.377 62.065 62.300 0.237 0.000 0.872 44 V CB 0.989 32.927 31.823 0.193 0.000 1.002 44 V HN 0.582 nan 8.190 nan 0.000 0.464 45 I N 5.522 126.221 120.570 0.214 0.000 2.378 45 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 45 I C -0.208 176.030 176.117 0.202 0.000 0.992 45 I CA -0.864 60.551 61.300 0.193 0.000 1.154 45 I CB 1.782 39.832 38.000 0.083 0.000 1.315 45 I HN 0.404 nan 8.210 nan 0.000 0.448 46 L N 6.760 128.119 121.223 0.226 0.000 2.490 46 L HA 0.111 4.451 4.340 -0.000 0.000 0.274 46 L C 1.285 178.299 176.870 0.240 0.000 1.201 46 L CA 0.623 55.564 54.840 0.168 0.000 0.869 46 L CB 0.176 42.274 42.059 0.066 0.000 1.123 46 L HN 0.512 nan 8.230 nan 0.000 0.484 47 N N 2.836 121.624 118.700 0.146 0.000 2.188 47 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 47 N C 0.201 175.823 175.510 0.187 0.000 1.018 47 N CA 0.965 54.110 53.050 0.159 0.000 0.858 47 N CB -0.180 38.360 38.487 0.088 0.000 0.989 47 N HN 0.658 nan 8.380 nan 0.000 0.426 48 R N -0.170 120.369 120.500 0.065 0.000 2.573 48 R HA 0.269 4.609 4.340 -0.000 0.000 0.272 48 R C -0.636 175.501 176.300 -0.271 0.000 1.009 48 R CA -0.598 55.512 56.100 0.015 0.000 1.059 48 R CB 0.436 30.744 30.300 0.014 0.000 1.112 48 R HN 0.012 nan 8.270 nan 0.000 0.517 49 H N 1.220 120.101 119.070 -0.316 0.000 3.015 49 H HA 0.297 4.853 4.556 -0.000 0.000 0.268 49 H C -1.156 173.911 175.328 -0.434 0.000 1.113 49 H CA 0.254 55.937 56.048 -0.608 0.000 1.479 49 H CB 0.390 29.874 29.762 -0.463 0.000 1.493 49 H HN 0.324 nan 8.280 nan 0.000 0.486 50 V N 6.212 125.690 119.914 -0.727 0.000 2.760 50 V HA 0.121 4.241 4.120 -0.000 0.000 0.309 50 V C 0.930 176.753 176.094 -0.452 0.000 1.077 50 V CA -0.973 61.078 62.300 -0.415 0.000 0.910 50 V CB 1.955 33.630 31.823 -0.246 0.000 1.008 50 V HN 0.777 nan 8.190 nan 0.000 0.424 51 K N 1.982 122.206 120.400 -0.293 0.000 2.005 51 K HA 0.121 4.441 4.320 -0.000 0.000 0.206 51 K C 0.597 177.097 176.600 -0.167 0.000 1.044 51 K CA 0.925 57.074 56.287 -0.229 0.000 0.942 51 K CB 0.356 32.779 32.500 -0.128 0.000 0.727 51 K HN 0.750 nan 8.250 nan 0.000 0.439 55 D N 1.894 122.284 120.400 -0.017 0.000 2.323 55 D HA 0.279 4.919 4.640 -0.000 0.000 0.209 55 D C 0.582 176.872 176.300 -0.017 0.000 0.973 55 D CA 0.387 54.374 54.000 -0.022 0.000 0.874 55 D CB 0.095 40.870 40.800 -0.042 0.000 0.930 55 D HN 0.485 nan 8.370 nan 0.000 0.521 56 L N 0.982 122.199 121.223 -0.010 0.000 2.395 56 L HA 0.201 4.541 4.340 -0.000 0.000 0.269 56 L C 0.868 177.742 176.870 0.006 0.000 1.133 56 L CA -0.652 54.185 54.840 -0.005 0.000 0.812 56 L CB 0.937 42.999 42.059 0.005 0.000 1.125 56 L HN -0.310 nan 8.230 nan 0.000 0.452 57 R N 1.538 122.042 120.500 0.006 0.000 2.640 57 R HA 0.016 4.356 4.340 -0.000 0.000 0.270 57 R C -1.598 174.715 176.300 0.022 0.000 1.024 57 R CA -0.927 55.182 56.100 0.014 0.000 1.085 57 R CB -0.313 29.995 30.300 0.014 0.000 0.963 57 R HN 0.526 nan 8.270 nan 0.000 0.426 58 P HA -0.218 nan 4.420 nan 0.000 0.216 58 P C 1.195 178.519 177.300 0.041 0.000 1.150 58 P CA 1.952 65.071 63.100 0.032 0.000 0.843 58 P CB -0.030 31.686 31.700 0.027 0.000 0.787 59 A N -0.181 122.665 122.820 0.043 0.000 1.933 59 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 59 A C 2.139 179.773 177.584 0.083 0.000 1.175 59 A CA 1.687 53.761 52.037 0.061 0.000 0.628 59 A CB -1.101 17.935 19.000 0.059 0.000 0.814 59 A HN 0.211 nan 8.150 nan 0.000 0.444 60 E N -0.565 119.666 120.200 0.052 0.000 2.072 60 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 60 E C 2.333 178.965 176.600 0.054 0.000 0.982 60 E CA 0.894 57.313 56.400 0.031 0.000 0.803 60 E CB -0.166 29.530 29.700 -0.007 0.000 0.755 60 E HN 0.551 nan 8.360 nan 0.000 0.453 61 R N 0.960 121.491 120.500 0.051 0.000 2.083 61 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 61 R C 1.974 178.303 176.300 0.049 0.000 1.137 61 R CA 1.705 57.837 56.100 0.054 0.000 0.951 61 R CB -0.211 30.120 30.300 0.052 0.000 0.851 61 R HN 0.161 nan 8.270 nan 0.000 0.434 62 D N -0.642 119.795 120.400 0.062 0.000 2.097 62 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 62 D C 1.763 178.109 176.300 0.076 0.000 0.989 62 D CA 1.372 55.406 54.000 0.057 0.000 0.827 62 D CB -0.499 40.336 40.800 0.057 0.000 0.966 62 D HN 0.434 nan 8.370 nan 0.000 0.456 63 H N -0.246 118.823 119.070 -0.001 0.000 2.289 63 H HA -0.108 4.448 4.556 -0.000 0.000 0.296 63 H C 1.151 176.463 175.328 -0.026 0.000 1.091 63 H CA 0.571 56.623 56.048 0.006 0.000 1.274 63 H CB -0.163 29.621 29.762 0.036 0.000 1.364 63 H HN -0.001 nan 8.280 nan 0.000 0.490 67 V N 0.376 120.173 119.914 -0.195 0.000 2.358 67 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 67 V C 2.319 178.261 176.094 -0.253 0.000 1.047 67 V CA 2.035 64.193 62.300 -0.237 0.000 1.035 67 V CB -0.216 31.543 31.823 -0.107 0.000 0.658 67 V HN 0.231 nan 8.190 nan 0.000 0.452 68 V N -0.333 119.358 119.914 -0.372 0.000 2.287 68 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 68 V C 2.240 178.107 176.094 -0.379 0.000 1.053 68 V CA 2.253 64.267 62.300 -0.478 0.000 1.027 68 V CB -0.786 30.492 31.823 -0.908 0.000 0.646 68 V HN 0.464 nan 8.190 nan 0.000 0.447 69 F N 0.771 120.603 119.950 -0.196 0.000 2.234 69 F HA 0.014 4.541 4.527 -0.000 0.000 0.299 69 F C 2.389 178.108 175.800 -0.134 0.000 1.087 69 F CA 0.734 58.641 58.000 -0.155 0.000 1.340 69 F CB -1.369 37.542 39.000 -0.149 0.000 1.031 69 F HN 0.096 nan 8.300 nan 0.000 0.500 70 A N 0.006 122.814 122.820 -0.020 0.000 1.933 70 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 70 A C 2.386 179.920 177.584 -0.084 0.000 1.175 70 A CA 1.797 53.783 52.037 -0.086 0.000 0.628 70 A CB -1.146 17.737 19.000 -0.196 0.000 0.814 70 A HN 0.182 nan 8.150 nan 0.000 0.444 71 V N 0.072 119.933 119.914 -0.089 0.000 2.358 71 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 71 V C 2.499 178.595 176.094 0.003 0.000 1.047 71 V CA 2.188 64.463 62.300 -0.041 0.000 1.035 71 V CB -0.719 31.092 31.823 -0.021 0.000 0.658 71 V HN 0.820 nan 8.190 nan 0.000 0.452 72 E N 0.504 120.714 120.200 0.016 0.000 2.085 72 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 72 E C 2.133 178.745 176.600 0.020 0.000 0.994 72 E CA 1.827 58.250 56.400 0.038 0.000 0.801 72 E CB -0.141 29.613 29.700 0.090 0.000 0.743 72 E HN 0.709 nan 8.360 nan 0.000 0.453 73 E N 0.011 120.218 120.200 0.012 0.000 2.077 73 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 73 E C 2.045 178.640 176.600 -0.007 0.000 0.989 73 E CA 0.979 57.375 56.400 -0.006 0.000 0.800 73 E CB -0.141 29.549 29.700 -0.017 0.000 0.746 73 E HN 0.412 nan 8.360 nan 0.000 0.452 74 A N 0.792 123.607 122.820 -0.009 0.000 1.929 74 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 74 A C 2.465 180.059 177.584 0.016 0.000 1.176 74 A CA 0.850 52.885 52.037 -0.003 0.000 0.628 74 A CB -0.453 18.540 19.000 -0.012 0.000 0.816 74 A HN 0.101 nan 8.150 nan 0.000 0.444 75 V N 0.091 120.021 119.914 0.026 0.000 2.343 75 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 75 V C 2.638 178.749 176.094 0.029 0.000 1.051 75 V CA 2.195 64.521 62.300 0.043 0.000 1.036 75 V CB -0.796 31.059 31.823 0.054 0.000 0.654 75 V HN 0.518 nan 8.190 nan 0.000 0.451 76 R N -0.211 120.294 120.500 0.007 0.000 2.081 76 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 76 R C 2.413 178.716 176.300 0.005 0.000 1.131 76 R CA 1.813 57.909 56.100 -0.007 0.000 0.960 76 R CB -0.310 29.979 30.300 -0.019 0.000 0.856 76 R HN 0.651 nan 8.270 nan 0.000 0.436 77 E N 0.642 120.846 120.200 0.007 0.000 2.051 77 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 77 E C 0.363 176.976 176.600 0.021 0.000 0.991 77 E CA 0.812 57.217 56.400 0.009 0.000 0.799 77 E CB 0.240 29.942 29.700 0.003 0.000 0.748 77 E HN -0.012 nan 8.360 nan 0.000 0.449 81 P HA 0.221 nan 4.420 nan 0.000 0.276 81 P C -0.144 176.895 177.300 -0.435 0.000 1.261 81 P CA -0.245 62.443 63.100 -0.687 0.000 0.800 81 P CB 1.125 32.417 31.700 -0.680 0.000 1.066 82 D N -0.698 119.385 120.400 -0.529 0.000 2.234 82 D HA -0.015 4.625 4.640 -0.000 0.000 0.205 82 D C 0.547 176.730 176.300 -0.195 0.000 0.962 82 D CA 1.632 55.452 54.000 -0.299 0.000 0.855 82 D CB 0.235 40.813 40.800 -0.369 0.000 0.951 82 D HN 0.252 nan 8.370 nan 0.000 0.500 83 K N -0.172 120.101 120.400 -0.212 0.000 2.546 83 K HA 0.331 4.651 4.320 -0.000 0.000 0.264 83 K C -1.775 174.764 176.600 -0.102 0.000 0.937 83 K CA -0.490 55.755 56.287 -0.069 0.000 0.833 83 K CB 1.870 34.428 32.500 0.097 0.000 1.378 83 K HN -0.300 nan 8.250 nan 0.000 0.432 84 I N 3.183 123.717 120.570 -0.059 0.000 2.392 84 I HA 0.341 4.511 4.170 -0.000 0.000 0.295 84 I C -0.367 175.734 176.117 -0.027 0.000 0.985 84 I CA -0.561 60.707 61.300 -0.054 0.000 1.221 84 I CB 1.436 39.422 38.000 -0.024 0.000 1.366 84 I HN 0.618 nan 8.210 nan 0.000 0.467 85 N N 6.575 125.240 118.700 -0.059 0.000 2.362 85 N HA 0.653 5.393 4.740 -0.000 0.000 0.298 85 N C -1.193 174.342 175.510 0.041 0.000 1.048 85 N CA -0.710 52.327 53.050 -0.022 0.000 0.858 85 N CB 2.448 40.872 38.487 -0.105 0.000 1.218 85 N HN 0.357 nan 8.380 nan 0.000 0.488 86 L N 1.742 123.054 121.223 0.149 0.000 2.362 86 L HA 0.856 5.196 4.340 -0.000 0.000 0.275 86 L C -0.678 176.419 176.870 0.380 0.000 0.998 86 L CA -0.743 54.264 54.840 0.278 0.000 0.820 86 L CB 1.801 44.013 42.059 0.256 0.000 1.270 86 L HN 0.586 nan 8.230 nan 0.000 0.415 87 A N 1.704 124.783 122.820 0.432 0.000 2.566 87 A HA 0.680 5.000 4.320 -0.000 0.000 0.297 87 A C -1.127 176.273 177.584 -0.307 0.000 1.059 87 A CA -0.480 51.659 52.037 0.170 0.000 0.691 87 A CB 2.144 21.295 19.000 0.252 0.000 1.282 87 A HN 0.481 nan 8.150 nan 0.000 0.401 88 S N 1.995 117.207 115.700 -0.813 0.000 2.707 88 S HA 0.643 5.113 4.470 -0.000 0.000 0.312 88 S C 0.059 174.275 174.600 -0.639 0.000 1.116 88 S CA -0.593 56.939 58.200 -1.113 0.000 1.078 88 S CB -0.024 62.084 63.200 -1.820 0.000 0.997 88 S HN 0.617 nan 8.310 nan 0.000 0.477 89 L N 4.113 125.019 121.223 -0.529 0.000 2.670 89 L HA 0.505 4.845 4.340 -0.000 0.000 0.177 89 L C 1.845 178.540 176.870 -0.291 0.000 1.181 89 L CA 0.003 54.620 54.840 -0.372 0.000 0.856 89 L CB -0.867 40.961 42.059 -0.385 0.000 1.205 89 L HN 0.837 nan 8.230 nan 0.000 0.506 90 G N 1.761 110.420 108.800 -0.235 0.000 2.198 90 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 90 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 90 G C 0.087 174.948 174.900 -0.064 0.000 1.025 90 G CA 0.211 45.260 45.100 -0.086 0.000 0.769 90 G HN 0.328 nan 8.290 nan 0.000 0.507 94 P HA 0.175 nan 4.420 nan 0.000 0.235 94 P C -0.636 176.578 177.300 -0.143 0.000 1.765 94 P CA 0.174 63.263 63.100 -0.020 0.000 1.034 94 P CB -0.662 31.029 31.700 -0.014 0.000 1.984 95 H N 0.443 119.386 119.070 -0.211 0.000 3.108 95 H HA 0.295 4.851 4.556 -0.000 0.000 0.329 95 H C -0.645 174.631 175.328 -0.087 0.000 0.978 95 H CA -0.842 54.993 56.048 -0.355 0.000 1.413 95 H CB 1.296 30.892 29.762 -0.276 0.000 1.670 95 H HN -0.215 nan 8.280 nan 0.000 0.512 96 V N 7.081 126.973 119.914 -0.036 0.000 2.539 96 V HA -0.001 4.119 4.120 -0.000 0.000 0.300 96 V C 0.143 176.347 176.094 0.183 0.000 1.019 96 V CA 0.961 63.256 62.300 -0.007 0.000 1.160 96 V CB -0.594 31.194 31.823 -0.059 0.000 0.901 96 V HN 0.805 nan 8.190 nan 0.000 0.481 97 H N 2.866 121.823 119.070 -0.189 0.000 3.079 97 H HA 0.336 4.892 4.556 -0.000 0.000 0.356 97 H C -1.939 173.157 175.328 -0.387 0.000 1.221 97 H CA -1.531 54.426 56.048 -0.152 0.000 1.185 97 H CB 0.691 30.380 29.762 -0.123 0.000 1.882 97 H HN 0.511 nan 8.280 nan 0.000 0.543 98 W N 2.593 123.809 121.300 -0.139 0.000 2.429 98 W HA 0.337 4.997 4.660 0.000 0.000 0.314 98 W C 0.014 176.468 176.519 -0.109 0.000 1.062 98 W CA -0.409 56.826 57.345 -0.183 0.000 1.211 98 W CB 1.046 30.448 29.460 -0.097 0.000 1.305 98 W HN 0.459 nan 8.180 nan 0.000 0.476 99 H N 2.670 121.913 119.070 0.289 0.000 2.646 99 H HA 0.339 4.895 4.556 -0.000 0.000 0.325 99 H C -0.420 175.028 175.328 0.199 0.000 1.075 99 H CA -0.232 56.017 56.048 0.336 0.000 1.421 99 H CB 1.110 31.078 29.762 0.343 0.000 1.461 99 H HN 0.064 nan 8.280 nan 0.000 0.525 100 V N 6.641 126.686 119.914 0.218 0.000 2.349 100 V HA 0.265 4.385 4.120 -0.000 0.000 0.284 100 V C 0.245 176.265 176.094 -0.124 0.000 1.014 100 V CA -0.446 61.898 62.300 0.073 0.000 0.826 100 V CB 0.810 32.698 31.823 0.108 0.000 1.009 100 V HN 0.556 nan 8.190 nan 0.000 0.431 101 I N 7.276 127.686 120.570 -0.268 0.000 2.410 101 I HA 0.426 4.596 4.170 -0.000 0.000 0.286 101 I C -2.529 173.452 176.117 -0.226 0.000 1.009 101 I CA -2.105 58.899 61.300 -0.493 0.000 1.111 101 I CB 2.847 40.337 38.000 -0.850 0.000 1.262 101 I HN 0.370 nan 8.210 nan 0.000 0.443 102 P HA 0.290 nan 4.420 nan 0.000 0.287 102 P C -0.981 176.276 177.300 -0.072 0.000 1.294 102 P CA -0.486 62.561 63.100 -0.088 0.000 0.776 102 P CB 0.819 32.545 31.700 0.044 0.000 0.889 103 R N 3.053 123.414 120.500 -0.231 0.000 2.604 103 R HA 0.664 5.004 4.340 -0.000 0.000 0.287 103 R C -0.345 175.658 176.300 -0.494 0.000 0.970 103 R CA -0.693 55.363 56.100 -0.074 0.000 0.946 103 R CB 0.729 31.092 30.300 0.104 0.000 1.127 103 R HN 0.396 nan 8.270 nan 0.000 0.473 104 F N -0.049 119.858 119.950 -0.071 0.000 2.576 104 F HA 0.377 4.904 4.527 -0.000 0.000 0.313 104 F C 1.417 176.903 175.800 -0.524 0.000 1.078 104 F CA -0.951 56.893 58.000 -0.261 0.000 0.921 104 F CB 1.747 40.674 39.000 -0.121 0.000 1.232 104 F HN 0.299 nan 8.300 nan 0.000 0.459 105 K N 0.436 120.527 120.400 -0.514 0.000 2.211 105 K HA -0.086 4.233 4.320 -0.000 0.000 0.204 105 K C 1.306 177.861 176.600 -0.075 0.000 1.047 105 K CA 1.347 57.312 56.287 -0.538 0.000 0.935 105 K CB -0.001 32.321 32.500 -0.298 0.000 0.728 105 K HN 0.483 nan 8.250 nan 0.000 0.452 106 R N 1.292 121.786 120.500 -0.010 0.000 2.317 106 R HA -0.002 4.337 4.340 -0.000 0.000 0.208 106 R C -0.070 176.246 176.300 0.026 0.000 0.914 106 R CA 0.072 56.180 56.100 0.013 0.000 1.060 106 R CB -0.072 30.211 30.300 -0.028 0.000 1.015 106 R HN 0.347 nan 8.270 nan 0.000 0.498 107 D N -0.292 120.170 120.400 0.104 0.000 2.384 107 D HA -0.057 4.583 4.640 -0.000 0.000 0.244 107 D C 0.915 177.247 176.300 0.054 0.000 1.251 107 D CA -0.463 53.586 54.000 0.082 0.000 0.961 107 D CB 0.688 41.635 40.800 0.245 0.000 1.116 107 D HN -0.215 nan 8.370 nan 0.000 0.484 108 R N -0.773 119.683 120.500 -0.073 0.000 2.127 108 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 108 R C 1.031 177.160 176.300 -0.285 0.000 1.134 108 R CA 1.509 57.472 56.100 -0.228 0.000 0.975 108 R CB -0.171 29.891 30.300 -0.397 0.000 0.865 108 R HN 0.637 nan 8.270 nan 0.000 0.447 109 H N -2.614 116.568 119.070 0.187 0.000 2.885 109 H HA 0.126 4.681 4.556 -0.000 0.000 0.260 109 H C -0.400 175.007 175.328 0.131 0.000 0.985 109 H CA -0.442 55.688 56.048 0.138 0.000 1.210 109 H CB 0.236 30.061 29.762 0.104 0.000 1.466 109 H HN 0.001 nan 8.280 nan 0.000 0.493 110 F N 4.804 124.853 119.950 0.165 0.000 2.623 110 F HA 0.013 4.540 4.527 -0.000 0.000 0.383 110 F C -1.383 174.459 175.800 0.071 0.000 1.077 110 F CA -1.790 56.273 58.000 0.105 0.000 1.268 110 F CB 1.019 40.077 39.000 0.098 0.000 1.053 110 F HN 0.062 nan 8.300 nan 0.000 0.571 111 P HA 0.018 nan 4.420 nan 0.000 0.261 111 P C -0.655 176.357 177.300 -0.479 0.000 1.352 111 P CA 0.073 62.557 63.100 -1.027 0.000 0.891 111 P CB -0.024 31.244 31.700 -0.719 0.000 1.383 112 N N 1.012 119.596 118.700 -0.194 0.000 2.371 112 N HA 0.036 4.776 4.740 -0.000 0.000 0.243 112 N C 0.774 176.211 175.510 -0.123 0.000 1.287 112 N CA 0.200 53.196 53.050 -0.091 0.000 0.911 112 N CB 0.258 38.761 38.487 0.027 0.000 1.142 112 N HN 0.158 nan 8.380 nan 0.000 0.451 113 S N -1.029 114.603 115.700 -0.114 0.000 2.589 113 S HA 0.022 4.491 4.470 -0.000 0.000 0.265 113 S C 1.549 175.881 174.600 -0.447 0.000 1.342 113 S CA -0.422 57.646 58.200 -0.219 0.000 1.005 113 S CB 0.443 63.650 63.200 0.011 0.000 0.909 113 S HN 0.447 nan 8.310 nan 0.000 0.555 114 V N -1.278 118.108 119.914 -0.879 0.000 3.186 114 V HA 0.042 4.162 4.120 -0.000 0.000 0.270 114 V C 1.101 176.490 176.094 -1.175 0.000 1.149 114 V CA 0.690 62.286 62.300 -1.174 0.000 1.160 114 V CB -1.201 29.863 31.823 -1.267 0.000 0.758 114 V HN 0.878 nan 8.190 nan 0.000 0.516 115 W N 0.855 121.950 121.300 -0.342 0.000 3.278 115 W HA 0.569 5.229 4.660 -0.000 0.000 0.308 115 W C 1.249 177.678 176.519 -0.150 0.000 1.253 115 W CA -0.080 57.141 57.345 -0.207 0.000 1.759 115 W CB -0.431 28.945 29.460 -0.139 0.000 1.093 115 W HN 0.429 nan 8.180 nan 0.000 0.648 116 G N 0.900 109.662 108.800 -0.062 0.000 2.641 116 G HA2 0.282 4.242 3.960 -0.000 0.000 0.239 116 G HA3 0.282 4.242 3.960 -0.000 0.000 0.239 116 G C -0.612 174.371 174.900 0.138 0.000 1.402 116 G CA -0.618 44.511 45.100 0.049 0.000 1.046 116 G HN -0.086 nan 8.290 nan 0.000 0.565 117 E N -0.064 120.231 120.200 0.158 0.000 2.354 117 E HA 0.290 4.640 4.350 -0.000 0.000 0.269 117 E C -0.159 176.588 176.600 0.246 0.000 1.036 117 E CA 0.051 56.556 56.400 0.176 0.000 0.876 117 E CB 0.827 30.586 29.700 0.098 0.000 1.009 117 E HN 0.190 nan 8.360 nan 0.000 0.416 118 T N 3.246 117.888 114.554 0.147 0.000 2.930 118 T HA 0.046 4.396 4.350 -0.000 0.000 0.306 118 T C 0.980 175.670 174.700 -0.016 0.000 1.045 118 T CA -0.150 61.920 62.100 -0.049 0.000 1.134 118 T CB 0.580 69.389 68.868 -0.098 0.000 0.961 118 T HN 0.319 nan 8.240 nan 0.000 0.545 119 K N 1.883 122.258 120.400 -0.042 0.000 2.399 119 K HA 0.163 4.483 4.320 -0.000 0.000 0.196 119 K C 0.859 177.454 176.600 -0.008 0.000 1.117 119 K CA 0.392 56.681 56.287 0.004 0.000 0.965 119 K CB 0.702 33.227 32.500 0.042 0.000 0.983 119 K HN 0.710 nan 8.250 nan 0.000 0.531 120 R N -0.097 120.379 120.500 -0.039 0.000 2.728 120 R HA 0.366 4.705 4.340 -0.000 0.000 0.274 120 R C -1.311 174.951 176.300 -0.062 0.000 1.030 120 R CA -0.774 55.306 56.100 -0.034 0.000 0.876 120 R CB 1.136 31.430 30.300 -0.011 0.000 1.259 120 R HN -0.221 nan 8.270 nan 0.000 0.468 121 E N 0.893 121.063 120.200 -0.050 0.000 2.331 121 E HA 0.285 4.635 4.350 -0.000 0.000 0.272 121 E C -1.081 175.476 176.600 -0.070 0.000 1.036 121 E CA -0.134 56.231 56.400 -0.059 0.000 0.864 121 E CB 1.250 30.924 29.700 -0.043 0.000 1.035 121 E HN 0.559 nan 8.360 nan 0.000 0.408 122 S N 1.022 116.669 115.700 -0.088 0.000 2.603 122 S HA 0.559 5.029 4.470 -0.000 0.000 0.274 122 S C -0.959 173.579 174.600 -0.103 0.000 1.168 122 S CA -0.852 57.285 58.200 -0.104 0.000 0.963 122 S CB 0.836 63.953 63.200 -0.139 0.000 1.078 122 S HN 0.484 nan 8.310 nan 0.000 0.477 123 L N 2.507 123.674 121.223 -0.093 0.000 2.445 123 L HA 0.827 5.167 4.340 -0.000 0.000 0.252 123 L C -2.469 174.345 176.870 -0.093 0.000 1.105 123 L CA -1.469 53.322 54.840 -0.081 0.000 0.943 123 L CB -0.349 41.674 42.059 -0.059 0.000 1.277 123 L HN 0.758 nan 8.230 nan 0.000 0.465 124 P HA 0.598 nan 4.420 nan 0.000 0.278 124 P C 0.017 177.268 177.300 -0.083 0.000 1.238 124 P CA -0.040 62.983 63.100 -0.128 0.000 0.794 124 P CB 0.801 32.401 31.700 -0.167 0.000 0.955 125 Q N 1.323 121.074 119.800 -0.082 0.000 2.286 125 Q HA 0.513 4.853 4.340 -0.000 0.000 0.267 125 Q C 0.517 176.505 176.000 -0.019 0.000 1.028 125 Q CA -0.179 55.596 55.803 -0.047 0.000 0.901 125 Q CB -0.434 28.274 28.738 -0.050 0.000 1.183 125 Q HN 0.773 nan 8.270 nan 0.000 0.392 126 A N 2.785 125.609 122.820 0.006 0.000 2.507 126 A HA 0.473 4.793 4.320 -0.000 0.000 0.235 126 A C 0.393 178.006 177.584 0.048 0.000 1.070 126 A CA -0.395 51.670 52.037 0.047 0.000 0.768 126 A CB 0.214 19.245 19.000 0.052 0.000 1.011 126 A HN 0.956 nan 8.150 nan 0.000 0.502 127 L N 2.037 123.310 121.223 0.083 0.000 2.499 127 L HA 0.052 4.392 4.340 -0.000 0.000 0.273 127 L C -0.168 176.713 176.870 0.019 0.000 1.195 127 L CA -0.220 54.638 54.840 0.030 0.000 0.882 127 L CB 0.122 42.154 42.059 -0.045 0.000 1.133 127 L HN 0.736 nan 8.230 nan 0.000 0.483 128 D N 1.788 122.190 120.400 0.002 0.000 2.383 128 D HA 0.226 4.866 4.640 -0.000 0.000 0.248 128 D C 1.040 177.340 176.300 -0.000 0.000 1.170 128 D CA -0.128 53.874 54.000 0.004 0.000 0.977 128 D CB 0.544 41.345 40.800 0.000 0.000 1.120 128 D HN 0.537 nan 8.370 nan 0.000 0.481 129 Q N 0.341 120.145 119.800 0.006 0.000 2.170 129 Q HA -0.045 4.295 4.340 -0.000 0.000 0.203 129 Q C 2.057 178.059 176.000 0.003 0.000 0.976 129 Q CA 2.053 57.861 55.803 0.008 0.000 0.858 129 Q CB -1.449 27.296 28.738 0.012 0.000 0.907 129 Q HN 0.674 nan 8.270 nan 0.000 0.433 130 G N -0.290 108.511 108.800 0.001 0.000 2.408 130 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 130 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 130 G C 1.944 176.842 174.900 -0.003 0.000 1.150 130 G CA 1.275 46.376 45.100 0.001 0.000 0.776 130 G HN 0.563 nan 8.290 nan 0.000 0.542 131 S N 0.146 115.839 115.700 -0.012 0.000 2.377 131 S HA -0.058 4.412 4.470 -0.000 0.000 0.223 131 S C 2.598 177.172 174.600 -0.042 0.000 1.030 131 S CA 1.500 59.688 58.200 -0.021 0.000 0.970 131 S CB -0.332 62.854 63.200 -0.024 0.000 0.830 131 S HN 0.426 nan 8.310 nan 0.000 0.473 132 T N 2.002 116.519 114.554 -0.061 0.000 2.684 132 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 132 T C 2.023 176.712 174.700 -0.017 0.000 1.036 132 T CA 1.819 63.875 62.100 -0.074 0.000 1.148 132 T CB -0.781 68.055 68.868 -0.054 0.000 0.863 132 T HN 0.387 nan 8.240 nan 0.000 0.436 133 T N 1.871 116.425 114.554 -0.000 0.000 2.746 133 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 133 T C 2.376 177.087 174.700 0.019 0.000 1.039 133 T CA 1.170 63.280 62.100 0.017 0.000 1.142 133 T CB -0.524 68.354 68.868 0.016 0.000 0.866 133 T HN 0.446 nan 8.240 nan 0.000 0.444 134 A N 1.013 123.838 122.820 0.009 0.000 1.898 134 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 134 A C 2.316 179.909 177.584 0.014 0.000 1.181 134 A CA 1.029 53.073 52.037 0.011 0.000 0.620 134 A CB -0.785 18.219 19.000 0.007 0.000 0.819 134 A HN 0.451 nan 8.150 nan 0.000 0.442 135 L N -0.634 120.594 121.223 0.008 0.000 1.994 135 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 135 L C 2.677 179.571 176.870 0.039 0.000 1.071 135 L CA 1.848 56.699 54.840 0.018 0.000 0.745 135 L CB -0.455 41.606 42.059 0.003 0.000 0.892 135 L HN 0.404 nan 8.230 nan 0.000 0.431 136 K N 0.177 120.608 120.400 0.053 0.000 2.032 136 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 136 K C 2.462 179.113 176.600 0.084 0.000 1.048 136 K CA 2.215 58.555 56.287 0.089 0.000 0.927 136 K CB -0.259 32.293 32.500 0.086 0.000 0.712 136 K HN 0.292 nan 8.250 nan 0.000 0.441 137 K N 0.844 121.278 120.400 0.056 0.000 2.057 137 K HA 0.009 4.329 4.320 -0.000 0.000 0.206 137 K C 2.148 178.767 176.600 0.031 0.000 1.050 137 K CA 1.472 57.788 56.287 0.048 0.000 0.935 137 K CB -1.037 31.484 32.500 0.035 0.000 0.715 137 K HN 0.303 nan 8.250 nan 0.000 0.439 138 A N 0.726 123.556 122.820 0.018 0.000 1.972 138 A HA 0.021 4.340 4.320 -0.000 0.000 0.219 138 A C 2.424 179.991 177.584 -0.029 0.000 1.169 138 A CA 1.593 53.629 52.037 -0.002 0.000 0.635 138 A CB -0.397 18.602 19.000 -0.000 0.000 0.810 138 A HN 0.519 nan 8.150 nan 0.000 0.446 139 I N -1.218 119.333 120.570 -0.031 0.000 2.277 139 I HA -0.157 4.013 4.170 -0.000 0.000 0.243 139 I C 2.801 178.827 176.117 -0.152 0.000 1.094 139 I CA 1.294 62.518 61.300 -0.127 0.000 1.393 139 I CB -0.281 37.652 38.000 -0.112 0.000 1.078 139 I HN 0.388 nan 8.210 nan 0.000 0.417 140 S N 0.410 116.117 115.700 0.012 0.000 2.359 140 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 140 S C 2.154 176.784 174.600 0.049 0.000 1.035 140 S CA 1.693 59.961 58.200 0.114 0.000 1.018 140 S CB -0.405 62.901 63.200 0.177 0.000 0.876 140 S HN 0.298 nan 8.310 nan 0.000 0.448 141 V N 1.490 121.415 119.914 0.018 0.000 2.759 141 V HA -0.030 4.090 4.120 -0.000 0.000 0.256 141 V C 2.365 178.448 176.094 -0.018 0.000 1.080 141 V CA 1.845 64.151 62.300 0.009 0.000 1.101 141 V CB -0.543 31.284 31.823 0.007 0.000 0.698 141 V HN 0.479 nan 8.190 nan 0.000 0.477 142 R N -0.794 119.671 120.500 -0.059 0.000 2.080 142 R HA 0.157 4.497 4.340 -0.000 0.000 0.222 142 R C 2.029 178.261 176.300 -0.113 0.000 1.107 142 R CA 1.202 57.250 56.100 -0.087 0.000 0.980 142 R CB -0.109 30.123 30.300 -0.113 0.000 0.879 142 R HN 0.409 nan 8.270 nan 0.000 0.439 143 L N 0.160 121.280 121.223 -0.172 0.000 2.463 143 L HA 0.115 4.455 4.340 -0.000 0.000 0.219 143 L C -0.169 176.751 176.870 0.084 0.000 1.088 143 L CA 0.118 54.848 54.840 -0.183 0.000 0.849 143 L CB 0.249 41.900 42.059 -0.681 0.000 1.012 143 L HN 0.003 nan 8.230 nan 0.000 0.468 144 D N 2.261 122.749 120.400 0.147 0.000 2.468 144 D HA 0.423 5.063 4.640 -0.000 0.000 0.218 144 D C 0.424 176.784 176.300 0.100 0.000 1.155 144 D CA 0.426 54.544 54.000 0.196 0.000 0.924 144 D CB 0.919 41.857 40.800 0.230 0.000 1.029 144 D HN 0.230 nan 8.370 nan 0.000 0.515 145 Q N 0.000 119.849 119.800 0.082 0.000 2.315 145 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 145 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 145 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 145 Q HN 0.000 nan 8.270 nan 0.000 0.481