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 2b2g_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLSMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.606 177.584 0.036 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.021 19.000 0.036 0.000 0.831 2 S N 0.561 116.291 115.700 0.049 0.000 4.564 2 S HA -0.009 4.461 4.470 -0.000 0.000 0.093 2 S C 0.009 174.660 174.600 0.085 0.000 0.829 2 S CA 0.645 58.880 58.200 0.058 0.000 0.916 2 S CB -1.805 61.419 63.200 0.039 0.000 0.437 2 S HN 1.312 nan 8.310 nan 0.000 0.808 3 N N 1.470 120.239 118.700 0.114 0.000 2.463 3 N HA -0.007 4.733 4.740 -0.000 0.000 0.181 3 N C 0.521 176.212 175.510 0.301 0.000 1.078 3 N CA -0.100 53.043 53.050 0.154 0.000 0.902 3 N CB -0.006 38.555 38.487 0.124 0.000 0.970 3 N HN 0.482 nan 8.380 nan 0.000 0.451 4 F N 4.056 124.040 119.950 0.056 0.000 2.685 4 F HA 0.136 4.663 4.527 -0.000 0.000 0.349 4 F C 0.384 176.235 175.800 0.086 0.000 1.294 4 F CA -0.619 57.402 58.000 0.036 0.000 1.201 4 F CB -1.121 37.707 39.000 -0.288 0.000 1.615 4 F HN -0.000 nan 8.300 nan 0.000 0.674 5 T N 1.232 116.012 114.554 0.375 0.000 2.901 5 T HA 0.320 4.670 4.350 -0.000 0.000 0.293 5 T C -0.517 174.473 174.700 0.484 0.000 1.084 5 T CA -1.027 61.205 62.100 0.220 0.000 1.008 5 T CB 1.730 70.687 68.868 0.149 0.000 1.170 5 T HN 0.469 nan 8.240 nan 0.000 0.509 6 Q N 0.825 120.799 119.800 0.290 0.000 2.395 6 Q HA 0.452 4.792 4.340 -0.000 0.000 0.271 6 Q C -1.179 175.030 176.000 0.347 0.000 1.026 6 Q CA -0.287 55.699 55.803 0.304 0.000 0.900 6 Q CB 0.135 28.940 28.738 0.110 0.000 1.266 6 Q HN 0.685 nan 8.270 nan 0.000 0.430 7 F N -0.513 119.440 119.950 0.005 0.000 2.741 7 F HA 0.521 5.048 4.527 -0.000 0.000 0.313 7 F C -1.827 173.919 175.800 -0.091 0.000 1.153 7 F CA -1.359 56.603 58.000 -0.063 0.000 0.931 7 F CB 0.629 39.557 39.000 -0.120 0.000 1.335 7 F HN 0.148 nan 8.300 nan 0.000 0.460 8 V N 3.345 123.252 119.914 -0.012 0.000 2.389 8 V HA 0.142 4.262 4.120 -0.000 0.000 0.264 8 V C 0.639 176.637 176.094 -0.159 0.000 1.049 8 V CA -0.119 62.097 62.300 -0.140 0.000 0.932 8 V CB 0.627 32.421 31.823 -0.049 0.000 1.011 8 V HN 0.897 nan 8.190 nan 0.000 0.475 9 L N 6.504 127.509 121.223 -0.362 0.000 2.084 9 L HA 0.236 4.576 4.340 -0.000 0.000 0.202 9 L C 0.804 177.579 176.870 -0.159 0.000 1.074 9 L CA 1.748 56.425 54.840 -0.272 0.000 0.757 9 L CB 0.441 42.262 42.059 -0.397 0.000 0.918 9 L HN 0.428 nan 8.230 nan 0.000 0.444 10 V N 1.274 121.050 119.914 -0.230 0.000 2.334 10 V HA 0.276 4.396 4.120 -0.000 0.000 0.281 10 V C -1.113 174.911 176.094 -0.117 0.000 1.016 10 V CA -0.777 61.431 62.300 -0.154 0.000 0.832 10 V CB 1.040 32.740 31.823 -0.205 0.000 0.999 10 V HN 0.214 nan 8.190 nan 0.000 0.439 11 D N 4.104 124.466 120.400 -0.064 0.000 2.396 11 D HA 0.237 4.877 4.640 -0.000 0.000 0.225 11 D C 0.354 176.634 176.300 -0.033 0.000 1.121 11 D CA -0.133 53.839 54.000 -0.047 0.000 0.853 11 D CB 0.711 41.494 40.800 -0.028 0.000 1.043 11 D HN 0.386 nan 8.370 nan 0.000 0.500 12 N N 3.077 121.756 118.700 -0.036 0.000 2.380 12 N HA 0.241 4.981 4.740 -0.000 0.000 0.255 12 N C 0.262 175.761 175.510 -0.018 0.000 1.158 12 N CA 0.000 53.037 53.050 -0.022 0.000 0.878 12 N CB 0.927 39.401 38.487 -0.022 0.000 1.138 12 N HN 0.684 nan 8.380 nan 0.000 0.509 13 G N 0.507 109.296 108.800 -0.018 0.000 2.370 13 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.295 13 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.295 13 G C 1.128 176.019 174.900 -0.016 0.000 1.045 13 G CA 0.585 45.676 45.100 -0.014 0.000 1.199 13 G HN 0.623 nan 8.290 nan 0.000 0.513 14 G N -0.463 108.325 108.800 -0.020 0.000 2.746 14 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.236 14 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.236 14 G C 1.028 175.914 174.900 -0.022 0.000 1.172 14 G CA 1.710 46.798 45.100 -0.020 0.000 0.736 14 G HN 2.182 nan 8.290 nan 0.000 0.519 15 T N 0.308 114.851 114.554 -0.018 0.000 2.753 15 T HA 0.579 4.929 4.350 -0.000 0.000 0.297 15 T C 1.113 175.801 174.700 -0.019 0.000 0.981 15 T CA 1.367 63.457 62.100 -0.017 0.000 0.956 15 T CB 0.286 69.148 68.868 -0.011 0.000 0.936 15 T HN 2.157 nan 8.240 nan 0.000 0.463 16 G N 4.293 113.078 108.800 -0.024 0.000 2.159 16 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.227 16 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.227 16 G C -0.218 174.654 174.900 -0.047 0.000 0.986 16 G CA -0.317 44.768 45.100 -0.025 0.000 0.651 16 G HN 0.695 nan 8.290 nan 0.000 0.523 17 D N -0.010 120.355 120.400 -0.059 0.000 2.423 17 D HA 0.398 5.038 4.640 -0.000 0.000 0.238 17 D C 0.584 176.802 176.300 -0.137 0.000 1.142 17 D CA 0.271 54.217 54.000 -0.091 0.000 0.884 17 D CB 1.638 42.391 40.800 -0.079 0.000 1.199 17 D HN 0.161 nan 8.370 nan 0.000 0.438 18 V N 2.512 122.294 119.914 -0.220 0.000 2.328 18 V HA 0.232 4.352 4.120 -0.000 0.000 0.278 18 V C 0.526 176.418 176.094 -0.337 0.000 1.021 18 V CA -0.457 61.638 62.300 -0.341 0.000 0.838 18 V CB 1.521 32.938 31.823 -0.677 0.000 0.999 18 V HN 0.450 nan 8.190 nan 0.000 0.447 19 T N 4.488 118.888 114.554 -0.256 0.000 2.867 19 T HA 0.551 4.901 4.350 -0.000 0.000 0.282 19 T C -0.581 173.963 174.700 -0.260 0.000 1.000 19 T CA -0.172 61.778 62.100 -0.250 0.000 1.042 19 T CB 1.755 70.536 68.868 -0.146 0.000 0.973 19 T HN 0.409 nan 8.240 nan 0.000 0.465 20 V N 2.710 122.404 119.914 -0.366 0.000 2.540 20 V HA 0.854 4.974 4.120 -0.000 0.000 0.302 20 V C -0.598 175.462 176.094 -0.057 0.000 1.035 20 V CA -0.498 61.658 62.300 -0.240 0.000 0.873 20 V CB 1.343 32.940 31.823 -0.377 0.000 0.992 20 V HN 1.073 nan 8.190 nan 0.000 0.428 21 A N 8.227 131.118 122.820 0.119 0.000 2.380 21 A HA 0.986 5.306 4.320 -0.000 0.000 0.315 21 A C -2.882 174.783 177.584 0.135 0.000 1.101 21 A CA -2.019 50.129 52.037 0.186 0.000 0.771 21 A CB 1.884 20.906 19.000 0.037 0.000 1.287 21 A HN 0.636 nan 8.150 nan 0.000 0.436 22 P HA 0.008 nan 4.420 nan 0.000 0.262 22 P C 0.404 177.543 177.300 -0.268 0.000 1.182 22 P CA 0.762 63.484 63.100 -0.630 0.000 0.761 22 P CB 0.928 31.729 31.700 -1.498 0.000 0.795 23 S N 0.636 116.277 115.700 -0.097 0.000 2.744 23 S HA 0.201 4.671 4.470 -0.000 0.000 0.265 23 S C 0.264 174.901 174.600 0.061 0.000 1.065 23 S CA -0.292 57.907 58.200 -0.002 0.000 1.191 23 S CB 0.011 63.240 63.200 0.049 0.000 1.150 23 S HN 0.500 nan 8.310 nan 0.000 0.646 24 N N -0.377 118.408 118.700 0.141 0.000 3.049 24 N HA 0.408 5.148 4.740 -0.000 0.000 0.244 24 N C -2.135 173.562 175.510 0.311 0.000 1.203 24 N CA -0.541 52.616 53.050 0.178 0.000 0.945 24 N CB 1.252 39.811 38.487 0.120 0.000 1.616 24 N HN 0.061 nan 8.380 nan 0.000 0.505 25 F N 1.337 121.314 119.950 0.045 0.000 2.802 25 F HA 0.573 5.100 4.527 0.000 0.000 0.346 25 F C -0.010 175.767 175.800 -0.038 0.000 1.229 25 F CA -0.366 57.618 58.000 -0.026 0.000 1.142 25 F CB 0.104 39.129 39.000 0.042 0.000 1.146 25 F HN 0.571 nan 8.300 nan 0.000 0.510 26 A N 1.114 123.921 122.820 -0.023 0.000 2.488 26 A HA 0.253 4.573 4.320 -0.000 0.000 0.249 26 A C 1.058 178.527 177.584 -0.191 0.000 1.083 26 A CA 0.492 52.473 52.037 -0.093 0.000 0.768 26 A CB -0.191 18.792 19.000 -0.029 0.000 1.017 26 A HN 0.521 nan 8.150 nan 0.000 0.496 27 N N 0.903 119.470 118.700 -0.222 0.000 2.747 27 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 27 N C 0.985 176.299 175.510 -0.326 0.000 1.107 27 N CA 1.877 54.793 53.050 -0.223 0.000 0.707 27 N CB -1.235 37.170 38.487 -0.136 0.000 1.054 27 N HN 2.040 nan 8.380 nan 0.000 0.555 28 G N -1.671 106.766 108.800 -0.604 0.000 2.189 28 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.267 28 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.267 28 G C 0.138 174.731 174.900 -0.511 0.000 0.975 28 G CA 0.526 45.181 45.100 -0.741 0.000 0.644 28 G HN 0.452 nan 8.290 nan 0.000 0.537 29 V N 1.788 121.492 119.914 -0.349 0.000 2.339 29 V HA 0.632 4.752 4.120 -0.000 0.000 0.261 29 V C 1.026 177.072 176.094 -0.080 0.000 1.058 29 V CA -0.252 61.963 62.300 -0.142 0.000 0.897 29 V CB 0.615 32.398 31.823 -0.067 0.000 1.052 29 V HN 0.931 nan 8.190 nan 0.000 0.480 30 A N 4.839 127.619 122.820 -0.067 0.000 2.425 30 A HA 0.514 4.834 4.320 -0.000 0.000 0.249 30 A C 0.203 177.691 177.584 -0.160 0.000 1.084 30 A CA -0.093 51.757 52.037 -0.312 0.000 0.781 30 A CB 0.359 18.827 19.000 -0.887 0.000 1.019 30 A HN 0.835 nan 8.150 nan 0.000 0.490 31 E N 2.169 122.307 120.200 -0.104 0.000 2.275 31 E HA 0.404 4.754 4.350 -0.000 0.000 0.270 31 E C -1.667 175.021 176.600 0.146 0.000 0.882 31 E CA -0.514 55.971 56.400 0.141 0.000 0.758 31 E CB 1.173 30.971 29.700 0.162 0.000 1.195 31 E HN 0.757 nan 8.360 nan 0.000 0.419 32 W N 5.070 126.549 121.300 0.299 0.000 2.666 32 W HA 0.618 5.278 4.660 -0.000 0.000 0.334 32 W C -0.317 176.277 176.519 0.125 0.000 1.051 32 W CA -0.833 56.644 57.345 0.219 0.000 1.224 32 W CB 1.864 31.472 29.460 0.247 0.000 1.405 32 W HN 0.429 nan 8.180 nan 0.000 0.513 33 I N 2.154 122.892 120.570 0.279 0.000 2.802 33 I HA 0.214 4.384 4.170 -0.000 0.000 0.298 33 I C 0.310 176.497 176.117 0.117 0.000 1.176 33 I CA -0.291 61.118 61.300 0.181 0.000 1.025 33 I CB 2.263 40.345 38.000 0.137 0.000 1.243 33 I HN 0.395 nan 8.210 nan 0.000 0.424 34 S N 3.631 119.399 115.700 0.113 0.000 2.655 34 S HA 0.199 4.669 4.470 -0.000 0.000 0.265 34 S C 0.233 174.870 174.600 0.061 0.000 1.240 34 S CA -0.482 57.757 58.200 0.065 0.000 0.986 34 S CB 1.474 64.749 63.200 0.125 0.000 0.985 34 S HN 0.611 nan 8.310 nan 0.000 0.562 35 S N 1.986 117.705 115.700 0.033 0.000 3.919 35 S HA 0.311 4.781 4.470 -0.000 0.000 0.245 35 S C -0.536 174.084 174.600 0.034 0.000 1.344 35 S CA -0.642 57.573 58.200 0.025 0.000 0.896 35 S CB -1.930 61.273 63.200 0.006 0.000 1.557 35 S HN 0.648 nan 8.310 nan 0.000 0.468 36 N N 0.553 119.278 118.700 0.042 0.000 2.972 36 N HA 0.273 5.013 4.740 -0.000 0.000 0.262 36 N C -1.078 174.444 175.510 0.020 0.000 1.478 36 N CA -0.667 52.402 53.050 0.032 0.000 0.841 36 N CB 1.465 39.980 38.487 0.048 0.000 1.512 36 N HN 0.512 nan 8.380 nan 0.000 0.548 37 S N -0.061 115.641 115.700 0.004 0.000 2.579 37 S HA 0.179 4.649 4.470 -0.000 0.000 0.275 37 S C 1.152 175.756 174.600 0.007 0.000 1.345 37 S CA -0.345 57.853 58.200 -0.002 0.000 1.031 37 S CB 1.252 64.439 63.200 -0.023 0.000 0.892 37 S HN 0.434 nan 8.310 nan 0.000 0.529 38 R N 1.036 121.545 120.500 0.014 0.000 2.200 38 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 38 R C 2.297 178.609 176.300 0.020 0.000 1.127 38 R CA 1.440 57.557 56.100 0.028 0.000 0.989 38 R CB -0.683 29.637 30.300 0.034 0.000 0.869 38 R HN 0.937 nan 8.270 nan 0.000 0.459 39 S N -0.683 115.018 115.700 0.001 0.000 2.496 39 S HA -0.044 4.426 4.470 -0.000 0.000 0.224 39 S C 1.355 175.936 174.600 -0.032 0.000 0.996 39 S CA 0.391 58.586 58.200 -0.009 0.000 0.927 39 S CB 0.300 63.483 63.200 -0.028 0.000 0.774 39 S HN 0.338 nan 8.310 nan 0.000 0.524 40 Q N 0.257 120.033 119.800 -0.040 0.000 2.149 40 Q HA 0.504 4.843 4.340 -0.000 0.000 0.221 40 Q C 0.296 176.263 176.000 -0.054 0.000 0.807 40 Q CA -0.078 55.689 55.803 -0.061 0.000 1.000 40 Q CB 1.146 29.842 28.738 -0.070 0.000 1.157 40 Q HN 0.617 nan 8.270 nan 0.000 0.487 41 A N 0.349 123.161 122.820 -0.013 0.000 2.313 41 A HA 0.395 4.715 4.320 -0.000 0.000 0.261 41 A C -0.981 176.612 177.584 0.014 0.000 1.090 41 A CA -0.138 51.928 52.037 0.048 0.000 0.807 41 A CB 0.218 19.265 19.000 0.077 0.000 1.055 41 A HN 0.197 nan 8.150 nan 0.000 0.492 42 Y N 0.367 120.669 120.300 0.002 0.000 2.313 42 Y HA 0.484 5.034 4.550 -0.000 0.000 0.332 42 Y C 0.602 176.522 175.900 0.034 0.000 1.071 42 Y CA 0.419 58.518 58.100 -0.002 0.000 1.169 42 Y CB 1.288 39.731 38.460 -0.029 0.000 1.192 42 Y HN 0.666 nan 8.280 nan 0.000 0.487 43 K N 2.333 122.844 120.400 0.184 0.000 2.427 43 K HA 0.792 5.112 4.320 -0.000 0.000 0.252 43 K C -2.124 174.613 176.600 0.228 0.000 0.931 43 K CA -0.673 55.733 56.287 0.199 0.000 0.793 43 K CB 1.619 34.215 32.500 0.159 0.000 1.211 43 K HN 0.489 nan 8.250 nan 0.000 0.426 44 V N 2.701 122.807 119.914 0.321 0.000 2.686 44 V HA 0.460 4.580 4.120 -0.000 0.000 0.306 44 V C -0.711 175.702 176.094 0.531 0.000 1.065 44 V CA -0.695 61.829 62.300 0.374 0.000 0.894 44 V CB 1.846 33.874 31.823 0.341 0.000 1.004 44 V HN 1.012 nan 8.190 nan 0.000 0.424 45 T N 0.459 115.256 114.554 0.405 0.000 2.900 45 T HA 0.774 5.124 4.350 -0.000 0.000 0.295 45 T C -0.843 174.064 174.700 0.345 0.000 1.044 45 T CA -0.783 61.542 62.100 0.374 0.000 0.995 45 T CB 1.800 70.805 68.868 0.228 0.000 1.072 45 T HN 0.945 nan 8.240 nan 0.000 0.473 46 C N 2.436 121.933 119.300 0.328 0.000 2.985 46 C HA 0.914 5.374 4.460 -0.000 0.000 0.332 46 C C -0.970 174.127 174.990 0.178 0.000 1.164 46 C CA 0.171 59.358 59.018 0.281 0.000 1.347 46 C CB 0.647 28.621 27.740 0.389 0.000 1.764 46 C HN 1.533 nan 8.230 nan 0.000 0.489 47 S N 3.212 118.997 115.700 0.142 0.000 2.588 47 S HA 0.889 5.359 4.470 -0.000 0.000 0.269 47 S C -1.401 173.178 174.600 -0.036 0.000 1.157 47 S CA -0.592 57.631 58.200 0.038 0.000 0.824 47 S CB 1.203 64.396 63.200 -0.012 0.000 1.126 47 S HN 1.625 nan 8.310 nan 0.000 0.464 48 V N 0.237 120.052 119.914 -0.164 0.000 2.925 48 V HA 0.937 5.057 4.120 -0.000 0.000 0.311 48 V C -0.438 175.513 176.094 -0.238 0.000 1.104 48 V CA -0.962 61.119 62.300 -0.366 0.000 0.954 48 V CB 1.497 32.922 31.823 -0.664 0.000 1.022 48 V HN 1.339 nan 8.190 nan 0.000 0.427 49 R N 1.668 122.035 120.500 -0.222 0.000 2.716 49 R HA 0.558 4.898 4.340 -0.000 0.000 0.271 49 R C -1.406 174.813 176.300 -0.136 0.000 1.028 49 R CA -0.918 55.093 56.100 -0.148 0.000 0.883 49 R CB 2.084 32.321 30.300 -0.105 0.000 1.250 49 R HN 0.634 nan 8.270 nan 0.000 0.465 50 Q N 1.503 121.240 119.800 -0.104 0.000 2.441 50 Q HA 0.136 4.476 4.340 -0.000 0.000 0.234 50 Q C 0.401 176.361 176.000 -0.067 0.000 1.078 50 Q CA -0.062 55.688 55.803 -0.089 0.000 0.907 50 Q CB 1.107 29.796 28.738 -0.082 0.000 1.269 50 Q HN 0.831 nan 8.270 nan 0.000 0.502 51 S N 1.748 117.412 115.700 -0.059 0.000 2.374 51 S HA -0.148 4.321 4.470 -0.000 0.000 0.227 51 S C 0.974 175.554 174.600 -0.033 0.000 1.037 51 S CA 1.170 59.347 58.200 -0.039 0.000 1.024 51 S CB -0.149 63.035 63.200 -0.027 0.000 0.861 51 S HN 0.627 nan 8.310 nan 0.000 0.456 52 S N -0.534 115.145 115.700 -0.035 0.000 2.840 52 S HA 0.832 5.302 4.470 -0.000 0.000 0.307 52 S C 0.800 175.376 174.600 -0.040 0.000 1.180 52 S CA -0.402 57.780 58.200 -0.029 0.000 0.846 52 S CB 0.969 64.160 63.200 -0.016 0.000 1.233 52 S HN 0.512 nan 8.310 nan 0.000 0.548 53 A N -0.247 122.554 122.820 -0.032 0.000 2.066 53 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 53 A C 2.007 179.553 177.584 -0.063 0.000 1.157 53 A CA 1.651 53.663 52.037 -0.041 0.000 0.670 53 A CB -0.871 18.117 19.000 -0.021 0.000 0.804 53 A HN 0.706 nan 8.150 nan 0.000 0.453 54 Q N -0.333 119.437 119.800 -0.050 0.000 2.373 54 Q HA 0.143 4.483 4.340 -0.000 0.000 0.210 54 Q C -0.314 175.625 176.000 -0.101 0.000 0.913 54 Q CA 0.463 56.225 55.803 -0.068 0.000 0.911 54 Q CB 0.373 29.121 28.738 0.018 0.000 1.040 54 Q HN 0.618 nan 8.270 nan 0.000 0.521 55 N N -0.204 118.457 118.700 -0.065 0.000 2.312 55 N HA 0.407 5.147 4.740 -0.000 0.000 0.296 55 N C -1.049 174.422 175.510 -0.064 0.000 1.193 55 N CA -0.525 52.492 53.050 -0.055 0.000 0.773 55 N CB 1.560 40.038 38.487 -0.015 0.000 1.435 55 N HN -0.037 nan 8.380 nan 0.000 0.484 56 R N 0.451 120.918 120.500 -0.056 0.000 2.778 56 R HA 0.479 4.819 4.340 -0.000 0.000 0.277 56 R C -0.583 175.686 176.300 -0.052 0.000 0.977 56 R CA -0.692 55.358 56.100 -0.083 0.000 0.950 56 R CB 2.195 32.434 30.300 -0.100 0.000 1.165 56 R HN 0.482 nan 8.270 nan 0.000 0.474 57 K N 2.201 122.541 120.400 -0.100 0.000 2.535 57 K HA 0.257 4.577 4.320 -0.000 0.000 0.250 57 K C -1.711 174.844 176.600 -0.075 0.000 0.948 57 K CA -0.542 55.730 56.287 -0.026 0.000 0.796 57 K CB 1.201 33.696 32.500 -0.007 0.000 1.216 57 K HN 0.427 nan 8.250 nan 0.000 0.432 58 Y N 1.227 121.532 120.300 0.009 0.000 2.308 58 Y HA 0.264 4.814 4.550 -0.000 0.000 0.329 58 Y C 0.278 176.192 175.900 0.024 0.000 1.111 58 Y CA -0.035 58.076 58.100 0.018 0.000 1.179 58 Y CB 2.202 40.675 38.460 0.021 0.000 1.201 58 Y HN 0.377 nan 8.280 nan 0.000 0.483 59 T N 5.618 120.274 114.554 0.169 0.000 2.833 59 T HA 0.545 4.895 4.350 -0.000 0.000 0.297 59 T C -0.491 174.298 174.700 0.148 0.000 1.015 59 T CA -0.481 61.693 62.100 0.123 0.000 0.963 59 T CB -0.071 68.841 68.868 0.073 0.000 0.955 59 T HN 0.355 nan 8.240 nan 0.000 0.449 60 I N 3.485 124.139 120.570 0.140 0.000 2.378 60 I HA 0.479 4.649 4.170 -0.000 0.000 0.291 60 I C 0.044 176.240 176.117 0.131 0.000 0.992 60 I CA -0.824 60.562 61.300 0.144 0.000 1.154 60 I CB 1.687 39.755 38.000 0.112 0.000 1.315 60 I HN 0.250 nan 8.210 nan 0.000 0.448 61 K N 5.207 125.700 120.400 0.155 0.000 2.324 61 K HA 0.787 5.107 4.320 -0.000 0.000 0.253 61 K C -1.394 175.307 176.600 0.169 0.000 0.932 61 K CA -0.749 55.630 56.287 0.153 0.000 0.799 61 K CB 3.110 35.702 32.500 0.154 0.000 1.154 61 K HN 0.261 nan 8.250 nan 0.000 0.425 62 V N 1.997 122.002 119.914 0.152 0.000 2.789 62 V HA 0.351 4.471 4.120 -0.000 0.000 0.311 62 V C -0.896 175.261 176.094 0.105 0.000 1.073 62 V CA -0.870 61.512 62.300 0.138 0.000 0.921 62 V CB 2.103 33.994 31.823 0.114 0.000 1.009 62 V HN 0.748 nan 8.190 nan 0.000 0.426 63 E N 2.173 122.411 120.200 0.063 0.000 2.218 63 E HA 0.635 4.985 4.350 -0.000 0.000 0.263 63 E C -1.624 174.890 176.600 -0.145 0.000 0.879 63 E CA -0.476 55.875 56.400 -0.082 0.000 0.762 63 E CB 2.542 32.211 29.700 -0.052 0.000 1.166 63 E HN 0.437 nan 8.360 nan 0.000 0.415 64 V N 5.136 124.905 119.914 -0.242 0.000 2.448 64 V HA 0.380 4.500 4.120 -0.000 0.000 0.295 64 V C -2.130 173.741 176.094 -0.372 0.000 1.025 64 V CA -1.915 60.186 62.300 -0.331 0.000 0.859 64 V CB 1.588 33.317 31.823 -0.157 0.000 0.988 64 V HN 0.583 nan 8.190 nan 0.000 0.431 65 P HA 0.175 nan 4.420 nan 0.000 0.275 65 P C -0.835 176.387 177.300 -0.130 0.000 1.228 65 P CA -0.553 62.384 63.100 -0.271 0.000 0.786 65 P CB 1.170 32.685 31.700 -0.309 0.000 0.927 66 K N 2.425 122.846 120.400 0.034 0.000 2.339 66 K HA 0.175 4.495 4.320 -0.000 0.000 0.286 66 K C 0.458 177.172 176.600 0.191 0.000 1.050 66 K CA -0.320 56.009 56.287 0.070 0.000 0.956 66 K CB 0.545 33.053 32.500 0.013 0.000 0.990 66 K HN 0.171 nan 8.250 nan 0.000 0.475 67 V N 3.327 123.308 119.914 0.112 0.000 2.922 67 V HA 0.059 4.179 4.120 -0.000 0.000 0.242 67 V C 0.691 176.881 176.094 0.159 0.000 1.094 67 V CA 0.555 62.935 62.300 0.133 0.000 1.106 67 V CB -0.021 31.854 31.823 0.087 0.000 0.799 67 V HN 0.873 nan 8.190 nan 0.000 0.474 68 A N 1.403 124.289 122.820 0.110 0.000 2.545 68 A HA 0.328 4.648 4.320 -0.000 0.000 0.253 68 A C 1.356 179.039 177.584 0.166 0.000 1.074 68 A CA 0.980 53.072 52.037 0.092 0.000 0.760 68 A CB -0.785 18.232 19.000 0.029 0.000 1.005 68 A HN 1.510 nan 8.150 nan 0.000 0.506 69 T N -0.717 113.933 114.554 0.160 0.000 5.888 69 T HA -0.289 4.061 4.350 -0.000 0.000 0.275 69 T C 0.247 175.122 174.700 0.292 0.000 2.123 69 T CA 1.551 63.773 62.100 0.204 0.000 3.523 69 T CB -2.436 66.557 68.868 0.207 0.000 1.240 69 T HN 1.525 nan 8.240 nan 0.000 1.133 70 Q N 0.649 120.603 119.800 0.256 0.000 2.421 70 Q HA 0.399 4.739 4.340 -0.000 0.000 0.255 70 Q C -0.795 175.169 176.000 -0.060 0.000 1.013 70 Q CA 0.447 56.289 55.803 0.064 0.000 0.895 70 Q CB 0.633 29.422 28.738 0.085 0.000 1.271 70 Q HN 0.515 nan 8.270 nan 0.000 0.460 71 T N 3.591 118.025 114.554 -0.199 0.000 2.893 71 T HA 0.256 4.606 4.350 -0.000 0.000 0.324 71 T C -0.636 173.983 174.700 -0.135 0.000 1.082 71 T CA -0.570 61.448 62.100 -0.136 0.000 0.983 71 T CB 0.817 69.594 68.868 -0.151 0.000 1.005 71 T HN 0.473 nan 8.240 nan 0.000 0.475 72 V N 3.294 123.161 119.914 -0.078 0.000 2.539 72 V HA 0.248 4.368 4.120 -0.000 0.000 0.300 72 V C 1.684 177.738 176.094 -0.067 0.000 1.019 72 V CA 1.327 63.589 62.300 -0.063 0.000 1.160 72 V CB -0.350 31.455 31.823 -0.030 0.000 0.901 72 V HN 1.223 nan 8.190 nan 0.000 0.481 73 G N 3.512 112.268 108.800 -0.074 0.000 2.205 73 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.261 73 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.261 73 G C 0.587 175.437 174.900 -0.083 0.000 0.980 73 G CA 0.100 45.161 45.100 -0.065 0.000 0.632 73 G HN 1.378 nan 8.290 nan 0.000 0.533 74 G N -1.044 107.685 108.800 -0.117 0.000 2.562 74 G HA2 0.563 4.523 3.960 -0.000 0.000 0.275 74 G HA3 0.563 4.523 3.960 -0.000 0.000 0.275 74 G C 0.008 174.813 174.900 -0.158 0.000 1.196 74 G CA 0.151 45.173 45.100 -0.130 0.000 0.908 74 G HN 0.917 nan 8.290 nan 0.000 0.524 75 V N 1.179 121.011 119.914 -0.137 0.000 2.348 75 V HA 0.232 4.352 4.120 -0.000 0.000 0.270 75 V C -0.127 175.855 176.094 -0.186 0.000 1.037 75 V CA -0.195 62.026 62.300 -0.132 0.000 0.872 75 V CB 0.613 32.391 31.823 -0.076 0.000 1.002 75 V HN 0.708 nan 8.190 nan 0.000 0.464 76 E N 5.652 125.682 120.200 -0.283 0.000 2.114 76 E HA 0.524 4.874 4.350 -0.000 0.000 0.266 76 E C -1.263 175.238 176.600 -0.165 0.000 0.896 76 E CA -0.735 55.410 56.400 -0.425 0.000 0.750 76 E CB 1.774 30.767 29.700 -1.178 0.000 1.121 76 E HN 0.300 nan 8.360 nan 0.000 0.413 77 L N 3.798 125.036 121.223 0.026 0.000 2.333 77 L HA 0.533 4.873 4.340 -0.000 0.000 0.269 77 L C -1.968 175.046 176.870 0.240 0.000 1.010 77 L CA -2.488 52.430 54.840 0.131 0.000 0.818 77 L CB 0.606 42.707 42.059 0.071 0.000 1.306 77 L HN 0.456 nan 8.230 nan 0.000 0.430 78 P HA 0.205 nan 4.420 nan 0.000 0.278 78 P C 0.872 178.321 177.300 0.249 0.000 1.238 78 P CA -0.447 62.757 63.100 0.173 0.000 0.794 78 P CB 1.547 33.315 31.700 0.113 0.000 0.955 79 V N 2.280 122.307 119.914 0.188 0.000 2.380 79 V HA -0.286 3.834 4.120 -0.000 0.000 0.251 79 V C 2.589 178.821 176.094 0.230 0.000 1.063 79 V CA 2.612 65.038 62.300 0.210 0.000 1.055 79 V CB -1.503 30.412 31.823 0.153 0.000 0.657 79 V HN 0.775 nan 8.190 nan 0.000 0.455 80 A N -0.365 122.563 122.820 0.180 0.000 2.070 80 A HA 0.017 4.337 4.320 -0.000 0.000 0.220 80 A C 2.281 179.923 177.584 0.096 0.000 1.159 80 A CA 1.696 53.833 52.037 0.166 0.000 0.656 80 A CB -0.445 18.621 19.000 0.110 0.000 0.800 80 A HN 0.586 nan 8.150 nan 0.000 0.453 81 A N -2.266 120.589 122.820 0.058 0.000 2.072 81 A HA 0.118 4.438 4.320 -0.000 0.000 0.216 81 A C 1.401 178.788 177.584 -0.328 0.000 1.156 81 A CA 0.545 52.494 52.037 -0.147 0.000 0.701 81 A CB -0.488 18.387 19.000 -0.209 0.000 0.816 81 A HN 0.696 nan 8.150 nan 0.000 0.458 82 W N 0.160 121.453 121.300 -0.011 0.000 3.123 82 W HA 0.383 5.043 4.660 -0.000 0.000 0.383 82 W C 0.342 176.802 176.519 -0.099 0.000 1.102 82 W CA -0.284 57.033 57.345 -0.046 0.000 1.865 82 W CB 0.510 29.946 29.460 -0.039 0.000 1.111 82 W HN -0.001 nan 8.180 nan 0.000 0.621 83 R N -0.282 120.232 120.500 0.024 0.000 2.651 83 R HA 0.539 4.879 4.340 -0.000 0.000 0.278 83 R C -0.664 175.442 176.300 -0.323 0.000 1.010 83 R CA -0.683 55.299 56.100 -0.196 0.000 0.896 83 R CB 2.151 32.269 30.300 -0.304 0.000 1.211 83 R HN -0.300 nan 8.270 nan 0.000 0.456 84 S N 1.367 116.820 115.700 -0.411 0.000 2.501 84 S HA 0.560 5.030 4.470 -0.000 0.000 0.301 84 S C -1.326 172.997 174.600 -0.462 0.000 1.096 84 S CA -0.577 57.457 58.200 -0.276 0.000 1.063 84 S CB 0.826 63.947 63.200 -0.131 0.000 1.042 84 S HN 0.360 nan 8.310 nan 0.000 0.494 85 Y N 1.458 121.768 120.300 0.016 0.000 2.376 85 Y HA 0.615 5.165 4.550 0.000 0.000 0.340 85 Y C -0.476 175.443 175.900 0.032 0.000 0.965 85 Y CA -1.006 57.111 58.100 0.028 0.000 1.078 85 Y CB 1.265 39.742 38.460 0.029 0.000 1.193 85 Y HN 0.460 nan 8.280 nan 0.000 0.452 86 L N 2.775 124.101 121.223 0.173 0.000 2.313 86 L HA 0.708 5.048 4.340 -0.000 0.000 0.283 86 L C -0.514 176.433 176.870 0.127 0.000 1.013 86 L CA -0.174 54.739 54.840 0.122 0.000 0.816 86 L CB 1.827 43.938 42.059 0.088 0.000 1.236 86 L HN 0.528 nan 8.230 nan 0.000 0.419 87 S N 6.361 122.122 115.700 0.102 0.000 2.718 87 S HA 0.625 5.095 4.470 -0.000 0.000 0.294 87 S C -0.603 174.040 174.600 0.072 0.000 1.157 87 S CA -0.642 57.611 58.200 0.089 0.000 1.121 87 S CB 0.183 63.428 63.200 0.075 0.000 1.015 87 S HN 0.694 nan 8.310 nan 0.000 0.479 88 M N 3.356 123.001 119.600 0.075 0.000 2.318 88 M HA 0.468 4.948 4.480 -0.000 0.000 0.347 88 M C -0.360 175.983 176.300 0.072 0.000 1.175 88 M CA -0.307 55.032 55.300 0.064 0.000 1.075 88 M CB 1.619 34.254 32.600 0.058 0.000 1.614 88 M HN 0.553 nan 8.290 nan 0.000 0.456 89 E N 2.482 122.721 120.200 0.065 0.000 2.316 89 E HA 0.365 4.715 4.350 -0.000 0.000 0.254 89 E C -1.915 174.730 176.600 0.074 0.000 0.902 89 E CA -0.545 55.899 56.400 0.073 0.000 0.801 89 E CB 1.670 31.403 29.700 0.055 0.000 1.270 89 E HN 0.387 nan 8.360 nan 0.000 0.414 90 L N 3.716 125.004 121.223 0.108 0.000 2.280 90 L HA 0.478 4.818 4.340 -0.000 0.000 0.287 90 L C -0.871 176.080 176.870 0.135 0.000 1.023 90 L CA 0.042 54.946 54.840 0.107 0.000 0.819 90 L CB 1.492 43.606 42.059 0.093 0.000 1.212 90 L HN 0.374 nan 8.230 nan 0.000 0.420 91 T N 6.845 121.452 114.554 0.088 0.000 2.767 91 T HA 0.617 4.967 4.350 -0.000 0.000 0.284 91 T C -0.137 174.608 174.700 0.076 0.000 0.973 91 T CA -0.001 62.143 62.100 0.073 0.000 0.996 91 T CB 0.426 69.323 68.868 0.047 0.000 0.927 91 T HN 0.412 nan 8.240 nan 0.000 0.456 92 I N 5.321 125.939 120.570 0.079 0.000 2.478 92 I HA 0.327 4.497 4.170 -0.000 0.000 0.287 92 I C -2.499 173.639 176.117 0.035 0.000 1.042 92 I CA -2.733 58.611 61.300 0.073 0.000 1.067 92 I CB 2.397 40.463 38.000 0.110 0.000 1.233 92 I HN 0.299 nan 8.210 nan 0.000 0.431 93 P HA 0.078 nan 4.420 nan 0.000 0.267 93 P C 1.222 178.463 177.300 -0.098 0.000 1.200 93 P CA -0.146 62.958 63.100 0.008 0.000 0.772 93 P CB 0.552 32.341 31.700 0.148 0.000 0.855 94 I N -1.986 118.395 120.570 -0.317 0.000 2.850 94 I HA -0.183 3.986 4.170 -0.000 0.000 0.266 94 I C 0.660 176.533 176.117 -0.407 0.000 1.257 94 I CA 1.558 62.624 61.300 -0.389 0.000 1.465 94 I CB -0.761 36.943 38.000 -0.495 0.000 1.091 94 I HN 0.118 nan 8.210 nan 0.000 0.467 95 F N 2.368 122.327 119.950 0.015 0.000 2.710 95 F HA 0.381 4.908 4.527 -0.000 0.000 0.298 95 F C 1.910 177.719 175.800 0.016 0.000 1.137 95 F CA -0.132 57.876 58.000 0.013 0.000 1.444 95 F CB -0.666 38.340 39.000 0.011 0.000 1.111 95 F HN 0.014 nan 8.300 nan 0.000 0.580 96 A N 1.160 124.062 122.820 0.136 0.000 2.524 96 A HA 0.374 4.694 4.320 -0.000 0.000 0.250 96 A C 0.824 178.450 177.584 0.071 0.000 1.078 96 A CA 0.145 52.241 52.037 0.098 0.000 0.761 96 A CB -0.458 18.587 19.000 0.075 0.000 1.012 96 A HN 0.314 nan 8.150 nan 0.000 0.500 97 T N 0.727 115.320 114.554 0.066 0.000 2.849 97 T HA 0.238 4.588 4.350 -0.000 0.000 0.276 97 T C 1.061 175.784 174.700 0.039 0.000 0.971 97 T CA -0.205 61.925 62.100 0.049 0.000 0.949 97 T CB 0.419 69.314 68.868 0.045 0.000 1.093 97 T HN 0.479 nan 8.240 nan 0.000 0.545 98 N N 0.494 119.213 118.700 0.031 0.000 2.104 98 N HA -0.090 4.650 4.740 -0.000 0.000 0.190 98 N C 2.187 177.708 175.510 0.018 0.000 1.024 98 N CA 1.660 54.724 53.050 0.024 0.000 0.853 98 N CB -0.790 37.709 38.487 0.020 0.000 1.008 98 N HN 0.610 nan 8.380 nan 0.000 0.424 99 S N 0.622 116.333 115.700 0.018 0.000 2.359 99 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 99 S C 1.246 175.855 174.600 0.014 0.000 1.035 99 S CA 1.170 59.378 58.200 0.013 0.000 1.018 99 S CB -0.382 62.827 63.200 0.014 0.000 0.876 99 S HN 0.359 nan 8.310 nan 0.000 0.448 100 D N 1.001 121.415 120.400 0.023 0.000 2.133 100 D HA -0.099 4.541 4.640 -0.000 0.000 0.195 100 D C 2.073 178.384 176.300 0.019 0.000 0.997 100 D CA 1.012 55.028 54.000 0.026 0.000 0.840 100 D CB -0.616 40.210 40.800 0.043 0.000 0.947 100 D HN 0.372 nan 8.370 nan 0.000 0.452 101 C N 0.840 120.152 119.300 0.019 0.000 2.422 101 C HA -0.064 4.396 4.460 -0.000 0.000 0.279 101 C C 2.557 177.538 174.990 -0.015 0.000 1.305 101 C CA 0.263 59.284 59.018 0.005 0.000 1.757 101 C CB -0.803 26.945 27.740 0.014 0.000 1.962 101 C HN 0.403 nan 8.230 nan 0.000 0.499 102 E N 0.411 120.604 120.200 -0.010 0.000 2.106 102 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 102 E C 1.990 178.579 176.600 -0.018 0.000 0.984 102 E CA 0.853 57.242 56.400 -0.019 0.000 0.806 102 E CB -0.218 29.475 29.700 -0.012 0.000 0.750 102 E HN 0.523 nan 8.360 nan 0.000 0.458 103 L N 1.053 122.271 121.223 -0.009 0.000 2.017 103 L HA -0.172 4.167 4.340 -0.000 0.000 0.208 103 L C 2.077 178.940 176.870 -0.012 0.000 1.073 103 L CA 1.482 56.318 54.840 -0.007 0.000 0.745 103 L CB -0.167 41.893 42.059 0.001 0.000 0.894 103 L HN 0.114 nan 8.230 nan 0.000 0.432 104 I N -1.659 118.903 120.570 -0.012 0.000 2.208 104 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 104 I C 2.295 178.391 176.117 -0.035 0.000 1.097 104 I CA 1.212 62.501 61.300 -0.018 0.000 1.363 104 I CB -0.410 37.581 38.000 -0.015 0.000 1.051 104 I HN 0.097 nan 8.210 nan 0.000 0.413 105 V N 0.788 120.674 119.914 -0.048 0.000 2.358 105 V HA -0.270 3.849 4.120 -0.000 0.000 0.246 105 V C 2.419 178.487 176.094 -0.044 0.000 1.047 105 V CA 1.784 64.047 62.300 -0.061 0.000 1.035 105 V CB -0.660 31.120 31.823 -0.073 0.000 0.658 105 V HN 0.380 nan 8.190 nan 0.000 0.452 106 K N 0.227 120.607 120.400 -0.033 0.000 2.057 106 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 106 K C 2.314 178.902 176.600 -0.021 0.000 1.049 106 K CA 1.468 57.740 56.287 -0.025 0.000 0.931 106 K CB -0.423 32.066 32.500 -0.019 0.000 0.714 106 K HN 0.479 nan 8.250 nan 0.000 0.440 107 A N 1.303 124.112 122.820 -0.019 0.000 1.902 107 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 107 A C 2.126 179.700 177.584 -0.016 0.000 1.181 107 A CA 1.545 53.574 52.037 -0.014 0.000 0.623 107 A CB -0.442 18.552 19.000 -0.010 0.000 0.818 107 A HN 0.193 nan 8.150 nan 0.000 0.443 108 M N -0.931 118.655 119.600 -0.023 0.000 2.132 108 M HA -0.217 4.263 4.480 -0.000 0.000 0.263 108 M C 2.442 178.729 176.300 -0.022 0.000 1.065 108 M CA 1.651 56.937 55.300 -0.023 0.000 1.122 108 M CB -0.462 32.117 32.600 -0.036 0.000 1.365 108 M HN 0.518 nan 8.290 nan 0.000 0.411 109 Q N -0.244 119.540 119.800 -0.026 0.000 2.084 109 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 109 Q C 2.228 178.219 176.000 -0.016 0.000 0.978 109 Q CA 1.476 57.265 55.803 -0.023 0.000 0.844 109 Q CB -0.485 28.237 28.738 -0.026 0.000 0.898 109 Q HN 0.667 nan 8.270 nan 0.000 0.426 110 G N 1.255 110.046 108.800 -0.015 0.000 2.422 110 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 110 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 110 G C 1.424 176.318 174.900 -0.010 0.000 1.146 110 G CA 0.582 45.675 45.100 -0.012 0.000 0.769 110 G HN 0.240 nan 8.290 nan 0.000 0.547 111 L N 0.264 121.481 121.223 -0.009 0.000 2.042 111 L HA 0.067 4.407 4.340 -0.000 0.000 0.210 111 L C 2.252 179.119 176.870 -0.005 0.000 1.076 111 L CA 1.613 56.450 54.840 -0.006 0.000 0.749 111 L CB -0.218 41.838 42.059 -0.005 0.000 0.893 111 L HN 0.205 nan 8.230 nan 0.000 0.432 112 L N -0.782 120.438 121.223 -0.004 0.000 2.607 112 L HA 0.116 4.456 4.340 -0.000 0.000 0.228 112 L C 0.986 177.855 176.870 -0.002 0.000 1.123 112 L CA -0.241 54.598 54.840 -0.001 0.000 0.890 112 L CB -0.514 41.546 42.059 0.001 0.000 1.103 112 L HN 0.126 nan 8.230 nan 0.000 0.468 113 K N 1.310 121.707 120.400 -0.005 0.000 2.469 113 K HA -0.072 4.248 4.320 -0.000 0.000 0.274 113 K C -0.174 176.424 176.600 -0.003 0.000 0.983 113 K CA -0.177 56.107 56.287 -0.005 0.000 0.974 113 K CB 0.491 32.987 32.500 -0.007 0.000 0.913 113 K HN -0.118 nan 8.250 nan 0.000 0.493 114 D N 1.551 121.950 120.400 -0.002 0.000 2.493 114 D HA 0.130 4.770 4.640 -0.000 0.000 0.240 114 D C 0.955 177.254 176.300 -0.002 0.000 1.142 114 D CA 2.005 56.005 54.000 -0.000 0.000 0.872 114 D CB 0.518 41.318 40.800 0.000 0.000 1.173 114 D HN 0.704 nan 8.370 nan 0.000 0.467 115 G N 2.725 111.524 108.800 -0.001 0.000 2.241 115 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 115 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 115 G C 0.456 175.351 174.900 -0.009 0.000 0.998 115 G CA -0.241 44.857 45.100 -0.004 0.000 0.621 115 G HN 0.561 nan 8.290 nan 0.000 0.519 116 N N 1.679 120.373 118.700 -0.009 0.000 2.467 116 N HA 0.378 5.118 4.740 -0.000 0.000 0.262 116 N C -0.593 174.906 175.510 -0.018 0.000 1.234 116 N CA -1.169 51.872 53.050 -0.015 0.000 0.952 116 N CB 1.209 39.689 38.487 -0.012 0.000 1.158 116 N HN 0.114 nan 8.380 nan 0.000 0.463 117 P HA -0.222 nan 4.420 nan 0.000 0.214 117 P C 1.423 178.710 177.300 -0.021 0.000 1.172 117 P CA 1.419 64.496 63.100 -0.039 0.000 0.925 117 P CB 0.202 31.871 31.700 -0.052 0.000 0.793 118 I N 1.019 121.582 120.570 -0.013 0.000 2.091 118 I HA -0.178 3.992 4.170 -0.000 0.000 0.239 118 I C -0.061 176.060 176.117 0.007 0.000 1.061 118 I CA 2.491 63.791 61.300 -0.001 0.000 1.317 118 I CB -3.227 34.774 38.000 0.002 0.000 1.031 118 I HN 0.121 nan 8.210 nan 0.000 0.401 119 P HA -0.097 nan 4.420 nan 0.000 0.217 119 P C 1.743 179.052 177.300 0.015 0.000 1.150 119 P CA 1.916 65.022 63.100 0.011 0.000 0.832 119 P CB -0.148 31.556 31.700 0.008 0.000 0.787 120 S N -0.328 115.379 115.700 0.011 0.000 2.453 120 S HA 0.081 4.551 4.470 -0.000 0.000 0.231 120 S C 2.201 176.823 174.600 0.035 0.000 1.005 120 S CA 0.785 58.996 58.200 0.019 0.000 0.949 120 S CB -1.062 62.145 63.200 0.012 0.000 0.774 120 S HN 0.137 nan 8.310 nan 0.000 0.510 121 A N 2.313 125.153 122.820 0.034 0.000 1.854 121 A HA 0.209 4.529 4.320 -0.000 0.000 0.214 121 A C 2.146 179.761 177.584 0.052 0.000 1.192 121 A CA 1.047 53.120 52.037 0.060 0.000 0.611 121 A CB -0.774 18.255 19.000 0.048 0.000 0.832 121 A HN 0.490 nan 8.150 nan 0.000 0.442 122 I N 0.167 120.758 120.570 0.035 0.000 2.163 122 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 122 I C 2.789 178.921 176.117 0.025 0.000 1.085 122 I CA 1.247 62.564 61.300 0.028 0.000 1.347 122 I CB -0.305 37.709 38.000 0.024 0.000 1.044 122 I HN 0.337 nan 8.210 nan 0.000 0.408 123 A N 0.273 123.108 122.820 0.025 0.000 2.225 123 A HA 0.112 4.432 4.320 -0.000 0.000 0.215 123 A C 1.844 179.442 177.584 0.023 0.000 1.164 123 A CA 1.532 53.582 52.037 0.022 0.000 0.710 123 A CB -0.522 18.491 19.000 0.022 0.000 0.780 123 A HN 0.470 nan 8.150 nan 0.000 0.473 124 A N -0.977 121.862 122.820 0.031 0.000 2.610 124 A HA 0.395 4.715 4.320 -0.000 0.000 0.291 124 A C 0.439 178.036 177.584 0.022 0.000 1.116 124 A CA -0.173 51.882 52.037 0.031 0.000 0.963 124 A CB -0.162 18.869 19.000 0.052 0.000 1.220 124 A HN 0.306 nan 8.150 nan 0.000 0.530 125 N N 0.508 119.218 118.700 0.017 0.000 2.714 125 N HA -0.135 4.605 4.740 -0.000 0.000 0.252 125 N C -0.318 175.201 175.510 0.016 0.000 1.014 125 N CA 1.422 54.477 53.050 0.008 0.000 0.735 125 N CB -1.044 37.438 38.487 -0.008 0.000 0.924 125 N HN 0.509 nan 8.380 nan 0.000 0.540 126 S N -1.643 114.082 115.700 0.042 0.000 2.709 126 S HA 0.881 5.351 4.470 -0.000 0.000 0.302 126 S C 0.860 175.516 174.600 0.093 0.000 1.127 126 S CA -0.190 58.053 58.200 0.072 0.000 0.905 126 S CB 2.501 65.787 63.200 0.143 0.000 1.151 126 S HN 0.410 nan 8.310 nan 0.000 0.510 127 G N -0.000 108.881 108.800 0.136 0.000 2.990 127 G HA2 0.648 4.608 3.960 -0.000 0.000 0.208 127 G HA3 0.648 4.608 3.960 -0.000 0.000 0.208 127 G C -1.090 173.923 174.900 0.188 0.000 1.334 127 G CA -0.548 44.627 45.100 0.124 0.000 1.024 127 G HN 0.499 nan 8.290 nan 0.000 0.574 128 I N 0.883 121.529 120.570 0.127 0.000 2.385 128 I HA 0.460 4.630 4.170 -0.000 0.000 0.294 128 I C -0.460 175.733 176.117 0.126 0.000 0.988 128 I CA -0.745 60.581 61.300 0.045 0.000 1.265 128 I CB 0.534 38.531 38.000 -0.005 0.000 1.388 128 I HN 0.638 nan 8.210 nan 0.000 0.480 129 Y N 0.000 120.300 120.300 0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 129 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758