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 3gg6_1_A DATA FIRST_RESID 36 DATA SEQUENCE VRLRKNVCYV VLAVFLSEQD EVLLIQEAKR ECRGSWYLPA GRMEPGETIV DATA SEQUENCE EALQREVKEE AGLHCEPETL LSVEERGPSW VRFVFLARPT GGILKTSKEA DATA SEQUENCE DAESLQAAWY PRTSLPTPLR AHDILHLVEL AAQYRQQARH PLIL 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.028 176.094 -0.109 0.000 1.182 36 V CA 0.000 62.234 62.300 -0.109 0.000 1.235 36 V CB 0.000 31.773 31.823 -0.083 0.000 1.184 37 R N 1.533 121.975 120.500 -0.098 0.000 2.265 37 R HA 0.834 5.173 4.340 -0.001 0.000 0.319 37 R C -0.935 175.291 176.300 -0.124 0.000 1.006 37 R CA -0.443 55.607 56.100 -0.083 0.000 0.880 37 R CB 1.933 32.209 30.300 -0.040 0.000 1.077 37 R HN 0.414 nan 8.270 nan 0.000 0.454 38 L N 2.980 124.125 121.223 -0.129 0.000 2.334 38 L HA 0.546 4.885 4.340 -0.001 0.000 0.276 38 L C 0.395 177.311 176.870 0.077 0.000 1.014 38 L CA -1.027 53.719 54.840 -0.156 0.000 0.815 38 L CB 1.714 43.601 42.059 -0.287 0.000 1.268 38 L HN 0.394 nan 8.230 nan 0.000 0.428 39 R N 1.317 121.971 120.500 0.257 0.000 2.490 39 R HA 0.126 4.465 4.340 -0.001 0.000 0.280 39 R C 0.813 177.226 176.300 0.189 0.000 1.077 39 R CA -0.300 55.921 56.100 0.202 0.000 1.065 39 R CB 1.121 31.535 30.300 0.190 0.000 1.003 39 R HN 0.552 nan 8.270 nan 0.000 0.470 40 K N 1.290 121.756 120.400 0.109 0.000 2.097 40 K HA -0.117 4.202 4.320 -0.001 0.000 0.206 40 K C 0.629 177.275 176.600 0.077 0.000 1.049 40 K CA 1.155 57.492 56.287 0.084 0.000 0.933 40 K CB 0.109 32.642 32.500 0.055 0.000 0.717 40 K HN 0.448 nan 8.250 nan 0.000 0.442 41 N N 0.718 119.455 118.700 0.061 0.000 2.321 41 N HA 0.075 4.815 4.740 -0.001 0.000 0.242 41 N C -1.047 174.468 175.510 0.009 0.000 1.141 41 N CA 0.129 53.201 53.050 0.037 0.000 0.864 41 N CB 1.037 39.540 38.487 0.028 0.000 1.100 41 N HN -0.124 nan 8.380 nan 0.000 0.510 42 V N 0.899 120.812 119.914 -0.002 0.000 2.513 42 V HA 0.240 4.360 4.120 -0.001 0.000 0.299 42 V C 0.190 176.147 176.094 -0.228 0.000 1.035 42 V CA -1.136 61.051 62.300 -0.187 0.000 0.889 42 V CB 2.159 33.746 31.823 -0.393 0.000 0.988 42 V HN 0.162 nan 8.190 nan 0.000 0.440 43 C N 6.611 125.750 119.300 -0.268 0.000 2.265 43 C HA 0.623 5.082 4.460 -0.001 0.000 0.332 43 C C -0.511 174.195 174.990 -0.473 0.000 1.248 43 C CA -0.571 58.322 59.018 -0.209 0.000 1.727 43 C CB -1.258 26.453 27.740 -0.049 0.000 2.348 43 C HN 0.771 nan 8.230 nan 0.000 0.519 44 Y N 4.805 125.008 120.300 -0.162 0.000 2.328 44 Y HA 0.584 5.133 4.550 -0.001 0.000 0.337 44 Y C 0.296 176.099 175.900 -0.161 0.000 0.966 44 Y CA -0.718 57.284 58.100 -0.162 0.000 1.136 44 Y CB 1.157 39.647 38.460 0.050 0.000 1.170 44 Y HN 0.403 nan 8.280 nan 0.000 0.470 45 V N 4.562 124.364 119.914 -0.187 0.000 2.715 45 V HA 0.653 4.772 4.120 -0.001 0.000 0.310 45 V C -0.377 175.763 176.094 0.076 0.000 1.054 45 V CA -1.018 61.208 62.300 -0.124 0.000 0.928 45 V CB 1.929 33.543 31.823 -0.350 0.000 1.007 45 V HN 0.578 nan 8.190 nan 0.000 0.437 46 V N 2.817 122.824 119.914 0.155 0.000 2.715 46 V HA 0.853 4.973 4.120 -0.001 0.000 0.310 46 V C -0.832 175.374 176.094 0.187 0.000 1.054 46 V CA -0.824 61.627 62.300 0.252 0.000 0.928 46 V CB 1.805 33.769 31.823 0.235 0.000 1.007 46 V HN 0.787 nan 8.190 nan 0.000 0.437 47 L N 3.165 124.519 121.223 0.218 0.000 2.455 47 L HA 0.936 5.275 4.340 -0.001 0.000 0.264 47 L C -0.284 176.675 176.870 0.148 0.000 0.968 47 L CA -0.607 54.323 54.840 0.150 0.000 0.827 47 L CB 1.930 44.056 42.059 0.111 0.000 1.317 47 L HN 1.097 nan 8.230 nan 0.000 0.407 48 A N 4.609 127.491 122.820 0.103 0.000 2.287 48 A HA 0.708 5.027 4.320 -0.001 0.000 0.317 48 A C -1.057 176.545 177.584 0.030 0.000 1.220 48 A CA -0.483 51.580 52.037 0.044 0.000 0.835 48 A CB 1.310 20.360 19.000 0.082 0.000 1.180 48 A HN 0.430 nan 8.150 nan 0.000 0.500 49 V N 3.311 123.187 119.914 -0.063 0.000 2.350 49 V HA 0.365 4.484 4.120 -0.001 0.000 0.276 49 V C -0.731 175.302 176.094 -0.102 0.000 1.028 49 V CA -0.050 62.233 62.300 -0.029 0.000 0.860 49 V CB 0.179 31.974 31.823 -0.046 0.000 0.990 49 V HN 0.702 nan 8.190 nan 0.000 0.453 50 F N 5.395 125.354 119.950 0.015 0.000 2.420 50 F HA 0.684 5.210 4.527 -0.001 0.000 0.342 50 F C -0.176 175.731 175.800 0.178 0.000 1.113 50 F CA -0.672 57.393 58.000 0.109 0.000 1.059 50 F CB 1.796 40.853 39.000 0.096 0.000 1.128 50 F HN 0.321 nan 8.300 nan 0.000 0.475 51 L N 4.160 125.586 121.223 0.339 0.000 2.457 51 L HA 0.435 4.775 4.340 -0.001 0.000 0.266 51 L C -0.103 176.924 176.870 0.261 0.000 0.979 51 L CA -0.402 54.611 54.840 0.288 0.000 0.857 51 L CB 1.131 43.289 42.059 0.165 0.000 1.213 51 L HN 0.590 nan 8.230 nan 0.000 0.418 52 S N 1.968 117.827 115.700 0.264 0.000 2.608 52 S HA 0.172 4.642 4.470 -0.001 0.000 0.261 52 S C 0.977 175.606 174.600 0.047 0.000 1.314 52 S CA 0.305 58.554 58.200 0.081 0.000 0.992 52 S CB 0.686 63.788 63.200 -0.163 0.000 0.935 52 S HN 0.786 nan 8.310 nan 0.000 0.564 53 E N -0.100 120.101 120.200 0.003 0.000 2.265 53 E HA -0.194 4.155 4.350 -0.001 0.000 0.196 53 E C 0.972 177.567 176.600 -0.008 0.000 0.996 53 E CA 1.018 57.420 56.400 0.004 0.000 0.832 53 E CB -0.115 29.575 29.700 -0.015 0.000 0.756 53 E HN 0.688 nan 8.360 nan 0.000 0.491 54 Q N 0.431 120.208 119.800 -0.038 0.000 2.247 54 Q HA 0.064 4.404 4.340 -0.001 0.000 0.205 54 Q C -0.428 175.578 176.000 0.010 0.000 0.896 54 Q CA 0.590 56.375 55.803 -0.031 0.000 0.950 54 Q CB 0.315 29.009 28.738 -0.075 0.000 1.054 54 Q HN 0.240 nan 8.270 nan 0.000 0.482 55 D N 0.381 120.806 120.400 0.042 0.000 2.837 55 D HA -0.184 4.455 4.640 -0.001 0.000 0.230 55 D C -1.087 175.278 176.300 0.109 0.000 1.152 55 D CA 0.653 54.698 54.000 0.075 0.000 0.736 55 D CB -0.447 40.388 40.800 0.057 0.000 1.084 55 D HN 0.409 nan 8.370 nan 0.000 0.429 56 E N -0.649 119.638 120.200 0.145 0.000 2.204 56 E HA 0.544 4.893 4.350 -0.001 0.000 0.276 56 E C -0.227 176.641 176.600 0.446 0.000 0.974 56 E CA -1.072 55.484 56.400 0.261 0.000 0.815 56 E CB 2.160 32.004 29.700 0.239 0.000 1.119 56 E HN -0.016 nan 8.360 nan 0.000 0.393 57 V N 2.902 123.041 119.914 0.375 0.000 2.581 57 V HA 0.208 4.327 4.120 -0.001 0.000 0.303 57 V C -0.465 175.681 176.094 0.085 0.000 1.041 57 V CA -0.865 61.593 62.300 0.264 0.000 0.907 57 V CB 1.617 33.521 31.823 0.135 0.000 0.994 57 V HN 0.483 nan 8.190 nan 0.000 0.442 58 L N 6.018 127.071 121.223 -0.283 0.000 2.260 58 L HA 0.594 4.933 4.340 -0.001 0.000 0.289 58 L C -0.751 175.955 176.870 -0.272 0.000 1.057 58 L CA 0.557 54.934 54.840 -0.772 0.000 0.811 58 L CB 0.423 41.605 42.059 -1.460 0.000 1.184 58 L HN 0.500 nan 8.230 nan 0.000 0.429 59 L N 5.711 126.869 121.223 -0.107 0.000 2.323 59 L HA 0.677 5.017 4.340 -0.001 0.000 0.265 59 L C -0.526 176.486 176.870 0.237 0.000 1.012 59 L CA -0.627 54.283 54.840 0.116 0.000 0.820 59 L CB 1.899 44.090 42.059 0.219 0.000 1.334 59 L HN 0.631 nan 8.230 nan 0.000 0.427 60 I N -1.363 119.353 120.570 0.244 0.000 2.569 60 I HA 0.535 4.704 4.170 -0.001 0.000 0.296 60 I C -0.617 175.437 176.117 -0.105 0.000 1.028 60 I CA -0.533 60.826 61.300 0.098 0.000 1.082 60 I CB 1.782 39.790 38.000 0.014 0.000 1.264 60 I HN 0.612 nan 8.210 nan 0.000 0.429 61 Q N 4.356 123.839 119.800 -0.528 0.000 2.360 61 Q HA 0.243 4.583 4.340 -0.001 0.000 0.254 61 Q C -0.803 174.936 176.000 -0.436 0.000 0.975 61 Q CA -0.566 54.673 55.803 -0.940 0.000 0.912 61 Q CB 0.818 28.597 28.738 -1.598 0.000 1.212 61 Q HN 0.608 nan 8.270 nan 0.000 0.452 62 E N 2.357 122.364 120.200 -0.322 0.000 2.415 62 E HA -0.015 4.334 4.350 -0.001 0.000 0.263 62 E C -0.027 176.477 176.600 -0.160 0.000 0.995 62 E CA 0.286 56.582 56.400 -0.173 0.000 0.915 62 E CB 1.329 30.956 29.700 -0.122 0.000 0.951 62 E HN 0.760 nan 8.360 nan 0.000 0.449 63 A N 4.392 127.147 122.820 -0.109 0.000 2.147 63 A HA -0.010 4.309 4.320 -0.001 0.000 0.211 63 A C 0.761 178.308 177.584 -0.062 0.000 1.160 63 A CA 0.146 52.132 52.037 -0.085 0.000 0.781 63 A CB 0.131 19.091 19.000 -0.066 0.000 0.842 63 A HN 0.417 nan 8.150 nan 0.000 0.475 64 K N 0.770 121.137 120.400 -0.055 0.000 2.524 64 K HA -0.011 4.309 4.320 -0.001 0.000 0.279 64 K C 1.238 177.812 176.600 -0.043 0.000 0.993 64 K CA 0.326 56.589 56.287 -0.040 0.000 1.030 64 K CB 0.489 32.967 32.500 -0.037 0.000 0.891 64 K HN 0.560 nan 8.250 nan 0.000 0.488 65 R N 1.624 122.105 120.500 -0.032 0.000 2.193 65 R HA -0.162 4.177 4.340 -0.001 0.000 0.229 65 R C 0.362 176.642 176.300 -0.033 0.000 1.110 65 R CA 1.416 57.498 56.100 -0.031 0.000 0.988 65 R CB -0.019 30.268 30.300 -0.022 0.000 0.871 65 R HN 0.533 nan 8.270 nan 0.000 0.458 66 E N 0.352 120.532 120.200 -0.035 0.000 2.478 66 E HA 0.005 4.354 4.350 -0.001 0.000 0.194 66 E C 0.290 176.861 176.600 -0.049 0.000 1.045 66 E CA 0.729 57.107 56.400 -0.037 0.000 0.868 66 E CB 0.729 30.408 29.700 -0.035 0.000 0.885 66 E HN 0.650 nan 8.360 nan 0.000 0.505 67 C N -0.959 118.307 119.300 -0.057 0.000 3.177 67 C HA 0.406 4.866 4.460 -0.001 0.000 0.264 67 C C 0.107 175.053 174.990 -0.073 0.000 2.151 67 C CA -1.176 57.802 59.018 -0.067 0.000 1.254 67 C CB -1.069 26.615 27.740 -0.094 0.000 2.264 67 C HN 0.025 nan 8.230 nan 0.000 0.571 68 R N 1.258 121.720 120.500 -0.064 0.000 2.484 68 R HA 0.420 4.759 4.340 -0.001 0.000 0.293 68 R C 1.567 177.811 176.300 -0.093 0.000 1.023 68 R CA 1.942 57.996 56.100 -0.076 0.000 1.037 68 R CB 0.282 30.547 30.300 -0.057 0.000 0.951 68 R HN 1.431 nan 8.270 nan 0.000 0.418 69 G N 2.282 110.994 108.800 -0.148 0.000 2.205 69 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.261 69 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.261 69 G C 0.162 174.922 174.900 -0.234 0.000 0.980 69 G CA 0.541 45.524 45.100 -0.195 0.000 0.632 69 G HN 0.765 nan 8.290 nan 0.000 0.533 70 S N -0.964 114.643 115.700 -0.155 0.000 2.608 70 S HA 0.583 5.052 4.470 -0.001 0.000 0.261 70 S C -0.166 174.333 174.600 -0.168 0.000 1.314 70 S CA -0.124 58.032 58.200 -0.073 0.000 0.992 70 S CB 1.041 64.232 63.200 -0.016 0.000 0.935 70 S HN 0.516 nan 8.310 nan 0.000 0.564 71 W N 0.258 121.563 121.300 0.009 0.000 2.573 71 W HA 0.694 5.354 4.660 -0.001 0.000 0.326 71 W C -0.457 176.149 176.519 0.145 0.000 1.049 71 W CA -0.335 57.025 57.345 0.025 0.000 1.220 71 W CB 1.141 30.563 29.460 -0.063 0.000 1.373 71 W HN 0.735 nan 8.180 nan 0.000 0.507 72 Y N 0.716 121.123 120.300 0.180 0.000 2.896 72 Y HA 0.605 5.155 4.550 -0.001 0.000 0.317 72 Y C -0.751 175.217 175.900 0.113 0.000 1.444 72 Y CA -1.753 56.414 58.100 0.111 0.000 1.084 72 Y CB 0.868 39.367 38.460 0.066 0.000 1.382 72 Y HN 0.131 nan 8.280 nan 0.000 0.471 73 L N 3.018 124.080 121.223 -0.268 0.000 2.399 73 L HA 0.481 4.820 4.340 -0.001 0.000 0.265 73 L C -2.377 174.501 176.870 0.015 0.000 1.089 73 L CA -2.026 52.734 54.840 -0.133 0.000 0.802 73 L CB 0.834 42.757 42.059 -0.225 0.000 1.180 73 L HN 0.398 nan 8.230 nan 0.000 0.454 74 P HA 0.219 nan 4.420 nan 0.000 0.267 74 P C -1.080 176.289 177.300 0.115 0.000 1.209 74 P CA 0.114 63.270 63.100 0.094 0.000 0.763 74 P CB 0.861 32.625 31.700 0.106 0.000 0.816 75 A N 2.676 125.578 122.820 0.137 0.000 2.612 75 A HA 0.895 5.214 4.320 -0.001 0.000 0.293 75 A C -0.525 177.140 177.584 0.136 0.000 1.075 75 A CA -0.054 52.076 52.037 0.155 0.000 0.680 75 A CB 1.628 20.768 19.000 0.233 0.000 1.279 75 A HN 0.680 nan 8.150 nan 0.000 0.411 76 G N -0.286 108.586 108.800 0.120 0.000 2.321 76 G HA2 0.514 4.473 3.960 -0.001 0.000 0.296 76 G HA3 0.514 4.473 3.960 -0.001 0.000 0.296 76 G C -1.321 173.626 174.900 0.079 0.000 1.287 76 G CA -0.661 44.497 45.100 0.097 0.000 0.846 76 G HN 0.884 nan 8.290 nan 0.000 0.508 77 R N 0.272 120.813 120.500 0.068 0.000 2.308 77 R HA 0.567 4.907 4.340 -0.001 0.000 0.305 77 R C 0.831 177.171 176.300 0.067 0.000 1.053 77 R CA -0.424 55.714 56.100 0.064 0.000 0.957 77 R CB 0.426 30.764 30.300 0.063 0.000 1.022 77 R HN 0.499 nan 8.270 nan 0.000 0.461 78 M N 2.935 122.587 119.600 0.087 0.000 2.252 78 M HA 0.004 4.483 4.480 -0.001 0.000 0.333 78 M C -0.059 176.264 176.300 0.038 0.000 1.111 78 M CA 1.198 56.531 55.300 0.055 0.000 1.140 78 M CB 0.667 33.295 32.600 0.047 0.000 1.538 78 M HN 0.534 nan 8.290 nan 0.000 0.448 79 E N 2.874 123.077 120.200 0.004 0.000 2.202 79 E HA 0.401 4.750 4.350 -0.001 0.000 0.272 79 E C -2.368 174.214 176.600 -0.030 0.000 0.951 79 E CA -1.951 54.447 56.400 -0.002 0.000 0.813 79 E CB 1.155 30.854 29.700 -0.001 0.000 1.151 79 E HN 0.316 nan 8.360 nan 0.000 0.398 80 P HA 0.045 nan 4.420 nan 0.000 0.269 80 P C 0.500 177.775 177.300 -0.042 0.000 1.209 80 P CA 0.651 63.724 63.100 -0.043 0.000 0.776 80 P CB 0.574 32.260 31.700 -0.023 0.000 0.876 81 G N 0.768 109.536 108.800 -0.054 0.000 2.199 81 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.254 81 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.254 81 G C 0.060 174.927 174.900 -0.055 0.000 0.982 81 G CA 0.276 45.347 45.100 -0.048 0.000 0.632 81 G HN 0.721 nan 8.290 nan 0.000 0.529 82 E N 1.059 121.221 120.200 -0.064 0.000 2.214 82 E HA 0.609 4.958 4.350 -0.001 0.000 0.274 82 E C 0.526 177.072 176.600 -0.089 0.000 0.977 82 E CA -0.136 56.223 56.400 -0.068 0.000 0.827 82 E CB 1.116 30.781 29.700 -0.058 0.000 1.130 82 E HN 0.413 nan 8.360 nan 0.000 0.394 83 T N -0.095 114.404 114.554 -0.092 0.000 2.828 83 T HA 0.182 4.532 4.350 -0.001 0.000 0.290 83 T C 1.467 176.091 174.700 -0.128 0.000 1.019 83 T CA -0.558 61.476 62.100 -0.110 0.000 1.031 83 T CB 0.489 69.296 68.868 -0.102 0.000 1.001 83 T HN 0.565 nan 8.240 nan 0.000 0.531 84 I N 0.783 121.259 120.570 -0.157 0.000 2.208 84 I HA -0.164 4.006 4.170 -0.001 0.000 0.245 84 I C 2.573 178.580 176.117 -0.182 0.000 1.097 84 I CA 1.078 62.277 61.300 -0.168 0.000 1.363 84 I CB -0.423 37.422 38.000 -0.258 0.000 1.051 84 I HN 0.493 nan 8.210 nan 0.000 0.413 85 V N 0.452 120.232 119.914 -0.223 0.000 2.548 85 V HA -0.214 3.905 4.120 -0.001 0.000 0.249 85 V C 2.288 178.247 176.094 -0.224 0.000 1.055 85 V CA 1.621 63.724 62.300 -0.328 0.000 1.065 85 V CB -0.584 31.071 31.823 -0.279 0.000 0.681 85 V HN 0.417 nan 8.190 nan 0.000 0.462 86 E N 0.482 120.592 120.200 -0.151 0.000 2.085 86 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 86 E C 2.339 178.884 176.600 -0.091 0.000 0.994 86 E CA 1.384 57.719 56.400 -0.109 0.000 0.801 86 E CB -0.326 29.322 29.700 -0.087 0.000 0.743 86 E HN 0.613 nan 8.360 nan 0.000 0.453 87 A N 1.200 123.967 122.820 -0.087 0.000 1.877 87 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 87 A C 2.188 179.743 177.584 -0.048 0.000 1.186 87 A CA 1.181 53.188 52.037 -0.049 0.000 0.620 87 A CB -0.645 18.341 19.000 -0.023 0.000 0.822 87 A HN 0.244 nan 8.150 nan 0.000 0.443 88 L N -0.111 121.049 121.223 -0.105 0.000 1.989 88 L HA -0.257 4.082 4.340 -0.001 0.000 0.211 88 L C 2.530 179.358 176.870 -0.069 0.000 1.071 88 L CA 2.573 57.341 54.840 -0.119 0.000 0.749 88 L CB -0.703 41.140 42.059 -0.360 0.000 0.890 88 L HN 0.524 nan 8.230 nan 0.000 0.431 89 Q N -0.942 118.802 119.800 -0.093 0.000 2.124 89 Q HA -0.245 4.094 4.340 -0.001 0.000 0.202 89 Q C 2.378 178.374 176.000 -0.006 0.000 0.977 89 Q CA 1.795 57.575 55.803 -0.039 0.000 0.850 89 Q CB -0.287 28.410 28.738 -0.068 0.000 0.901 89 Q HN 0.521 nan 8.270 nan 0.000 0.429 90 R N 0.744 121.232 120.500 -0.020 0.000 2.066 90 R HA -0.155 4.185 4.340 -0.001 0.000 0.232 90 R C 1.860 178.170 176.300 0.017 0.000 1.131 90 R CA 1.287 57.385 56.100 -0.004 0.000 0.955 90 R CB 0.082 30.375 30.300 -0.012 0.000 0.851 90 R HN 0.155 nan 8.270 nan 0.000 0.432 91 E N 0.275 120.489 120.200 0.023 0.000 2.110 91 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 91 E C 2.096 178.727 176.600 0.051 0.000 0.988 91 E CA 1.228 57.653 56.400 0.041 0.000 0.804 91 E CB -0.163 29.569 29.700 0.054 0.000 0.745 91 E HN 0.235 nan 8.360 nan 0.000 0.458 92 V N 1.470 121.425 119.914 0.068 0.000 2.358 92 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 92 V C 2.527 178.652 176.094 0.052 0.000 1.047 92 V CA 1.932 64.285 62.300 0.088 0.000 1.035 92 V CB -0.404 31.526 31.823 0.179 0.000 0.658 92 V HN 0.203 nan 8.190 nan 0.000 0.452 93 K N 0.115 120.551 120.400 0.060 0.000 2.025 93 K HA -0.196 4.123 4.320 -0.001 0.000 0.207 93 K C 2.114 178.735 176.600 0.036 0.000 1.049 93 K CA 1.744 58.069 56.287 0.063 0.000 0.933 93 K CB -0.113 32.430 32.500 0.072 0.000 0.714 93 K HN 0.562 nan 8.250 nan 0.000 0.438 94 E N 0.214 120.430 120.200 0.028 0.000 2.051 94 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 94 E C 1.927 178.532 176.600 0.009 0.000 0.991 94 E CA 1.507 57.917 56.400 0.018 0.000 0.799 94 E CB 0.070 29.781 29.700 0.017 0.000 0.748 94 E HN 0.423 nan 8.360 nan 0.000 0.449 95 E N -0.371 119.834 120.200 0.009 0.000 2.190 95 E HA 0.031 4.380 4.350 -0.001 0.000 0.191 95 E C 1.439 178.024 176.600 -0.025 0.000 0.978 95 E CA 0.707 57.105 56.400 -0.003 0.000 0.839 95 E CB 0.359 30.066 29.700 0.012 0.000 0.787 95 E HN 0.162 nan 8.360 nan 0.000 0.473 96 A N -0.424 122.374 122.820 -0.037 0.000 2.390 96 A HA 0.446 4.765 4.320 -0.001 0.000 0.225 96 A C 1.590 179.138 177.584 -0.061 0.000 1.232 96 A CA 0.603 52.590 52.037 -0.082 0.000 0.964 96 A CB 0.573 19.469 19.000 -0.174 0.000 1.064 96 A HN 0.259 nan 8.150 nan 0.000 0.525 97 G N -0.732 108.056 108.800 -0.021 0.000 2.176 97 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.253 97 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.253 97 G C 0.156 175.060 174.900 0.006 0.000 0.979 97 G CA 0.495 45.594 45.100 -0.001 0.000 0.641 97 G HN 0.457 nan 8.290 nan 0.000 0.530 98 L N 0.327 121.553 121.223 0.005 0.000 2.375 98 L HA 0.553 4.893 4.340 -0.001 0.000 0.268 98 L C 0.796 177.767 176.870 0.168 0.000 1.058 98 L CA -1.155 53.695 54.840 0.017 0.000 0.803 98 L CB 0.964 43.002 42.059 -0.035 0.000 1.212 98 L HN 0.220 nan 8.230 nan 0.000 0.451 99 H N -0.148 118.955 119.070 0.054 0.000 2.481 99 H HA 0.460 5.015 4.556 -0.001 0.000 0.339 99 H C -0.377 175.022 175.328 0.119 0.000 1.131 99 H CA -0.865 55.221 56.048 0.064 0.000 1.301 99 H CB 1.620 31.410 29.762 0.046 0.000 1.476 99 H HN 0.716 nan 8.280 nan 0.000 0.529 100 C N 1.142 120.582 119.300 0.233 0.000 3.291 100 C HA 0.606 5.066 4.460 -0.001 0.000 0.316 100 C C -1.199 173.835 174.990 0.073 0.000 1.391 100 C CA -0.928 58.215 59.018 0.210 0.000 1.394 100 C CB 2.218 30.154 27.740 0.327 0.000 1.744 100 C HN 0.720 nan 8.230 nan 0.000 0.461 101 E N 1.296 121.516 120.200 0.033 0.000 2.317 101 E HA 0.606 4.955 4.350 -0.001 0.000 0.270 101 E C -2.867 173.675 176.600 -0.096 0.000 0.885 101 E CA -1.434 54.942 56.400 -0.039 0.000 0.760 101 E CB 2.407 32.103 29.700 -0.006 0.000 1.227 101 E HN 0.645 nan 8.360 nan 0.000 0.434 102 P HA 0.219 nan 4.420 nan 0.000 0.275 102 P C -0.056 177.224 177.300 -0.034 0.000 1.227 102 P CA 0.070 63.099 63.100 -0.119 0.000 0.781 102 P CB 1.464 33.060 31.700 -0.174 0.000 0.906 103 E N -0.056 120.119 120.200 -0.042 0.000 2.290 103 E HA 0.083 4.432 4.350 -0.001 0.000 0.197 103 E C 0.248 176.816 176.600 -0.053 0.000 0.948 103 E CA 0.619 56.994 56.400 -0.041 0.000 0.895 103 E CB 0.596 30.243 29.700 -0.089 0.000 0.865 103 E HN 0.451 nan 8.360 nan 0.000 0.486 104 T N -0.461 114.043 114.554 -0.084 0.000 2.775 104 T HA 0.264 4.613 4.350 -0.001 0.000 0.320 104 T C -2.238 172.409 174.700 -0.088 0.000 1.597 104 T CA -0.737 61.307 62.100 -0.093 0.000 1.022 104 T CB 1.046 69.768 68.868 -0.243 0.000 1.485 104 T HN -0.053 nan 8.240 nan 0.000 0.494 105 L N 4.434 125.561 121.223 -0.160 0.000 2.268 105 L HA 0.515 4.855 4.340 -0.001 0.000 0.289 105 L C 0.759 177.501 176.870 -0.214 0.000 1.064 105 L CA 0.050 54.683 54.840 -0.345 0.000 0.824 105 L CB 0.061 41.893 42.059 -0.378 0.000 1.202 105 L HN 0.755 nan 8.230 nan 0.000 0.433 106 L N 2.326 123.424 121.223 -0.208 0.000 2.270 106 L HA 0.203 4.543 4.340 -0.001 0.000 0.210 106 L C 0.746 177.561 176.870 -0.092 0.000 1.104 106 L CA 0.495 55.253 54.840 -0.136 0.000 0.804 106 L CB -0.073 41.903 42.059 -0.139 0.000 0.937 106 L HN 0.704 nan 8.230 nan 0.000 0.450 107 S N -1.194 114.445 115.700 -0.101 0.000 2.543 107 S HA 0.557 5.026 4.470 -0.001 0.000 0.274 107 S C -1.353 173.211 174.600 -0.060 0.000 1.149 107 S CA -0.591 57.581 58.200 -0.047 0.000 0.866 107 S CB 1.815 65.010 63.200 -0.009 0.000 1.111 107 S HN -0.215 nan 8.310 nan 0.000 0.457 108 V N 3.633 123.526 119.914 -0.036 0.000 2.483 108 V HA 0.596 4.715 4.120 -0.001 0.000 0.297 108 V C -0.782 175.276 176.094 -0.059 0.000 1.027 108 V CA -0.569 61.687 62.300 -0.075 0.000 0.855 108 V CB 1.596 33.406 31.823 -0.022 0.000 0.995 108 V HN 0.912 nan 8.190 nan 0.000 0.424 109 E N 3.165 123.315 120.200 -0.083 0.000 2.266 109 E HA 0.650 5.000 4.350 -0.001 0.000 0.268 109 E C -1.182 175.451 176.600 0.055 0.000 0.879 109 E CA -0.789 55.632 56.400 0.035 0.000 0.762 109 E CB 2.816 32.606 29.700 0.150 0.000 1.199 109 E HN 0.688 nan 8.360 nan 0.000 0.422 110 E N 1.477 121.732 120.200 0.092 0.000 2.244 110 E HA 0.460 4.810 4.350 -0.001 0.000 0.266 110 E C -0.622 176.084 176.600 0.177 0.000 0.914 110 E CA -0.881 55.610 56.400 0.152 0.000 0.794 110 E CB 1.953 31.683 29.700 0.050 0.000 1.210 110 E HN 0.163 nan 8.360 nan 0.000 0.414 111 R N 1.451 122.092 120.500 0.236 0.000 2.587 111 R HA 0.389 4.729 4.340 -0.001 0.000 0.283 111 R C -0.247 176.061 176.300 0.015 0.000 1.472 111 R CA -0.263 55.835 56.100 -0.003 0.000 1.578 111 R CB 1.148 31.234 30.300 -0.356 0.000 1.130 111 R HN 0.813 nan 8.270 nan 0.000 0.602 112 G N 2.863 111.670 108.800 0.012 0.000 2.846 112 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.660 112 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.660 112 G C -1.728 173.191 174.900 0.032 0.000 1.464 112 G CA -0.894 44.213 45.100 0.013 0.000 0.891 112 G HN 0.351 nan 8.290 nan 0.000 0.552 113 P HA 0.079 nan 4.420 nan 0.000 0.233 113 P C 1.132 178.421 177.300 -0.019 0.000 1.167 113 P CA 1.420 64.521 63.100 0.002 0.000 0.770 113 P CB 0.252 31.953 31.700 0.002 0.000 0.837 114 S N -2.019 113.683 115.700 0.004 0.000 2.557 114 S HA 0.145 4.615 4.470 -0.001 0.000 0.223 114 S C -0.350 174.263 174.600 0.021 0.000 0.969 114 S CA -0.426 57.763 58.200 -0.019 0.000 0.927 114 S CB -0.323 62.882 63.200 0.009 0.000 0.806 114 S HN 0.268 nan 8.310 nan 0.000 0.489 115 W N 0.741 121.933 121.300 -0.179 0.000 2.968 115 W HA 0.613 5.272 4.660 -0.001 0.000 0.337 115 W C -1.602 174.789 176.519 -0.214 0.000 1.060 115 W CA -0.645 56.588 57.345 -0.187 0.000 1.240 115 W CB 1.142 30.533 29.460 -0.115 0.000 1.370 115 W HN -0.180 nan 8.180 nan 0.000 0.459 116 V N 7.320 126.881 119.914 -0.588 0.000 2.789 116 V HA 0.692 4.811 4.120 -0.001 0.000 0.311 116 V C -1.383 174.075 176.094 -1.060 0.000 1.073 116 V CA -1.007 60.906 62.300 -0.645 0.000 0.921 116 V CB 1.978 33.487 31.823 -0.523 0.000 1.009 116 V HN 0.608 nan 8.190 nan 0.000 0.426 117 R N 4.778 124.731 120.500 -0.913 0.000 2.513 117 R HA 0.584 4.924 4.340 -0.001 0.000 0.301 117 R C -1.941 174.012 176.300 -0.577 0.000 0.968 117 R CA -0.507 55.167 56.100 -0.710 0.000 0.872 117 R CB 1.457 31.493 30.300 -0.440 0.000 1.177 117 R HN 0.632 nan 8.270 nan 0.000 0.444 118 F N 4.139 124.040 119.950 -0.083 0.000 2.361 118 F HA 0.316 4.843 4.527 -0.001 0.000 0.364 118 F C -0.052 175.691 175.800 -0.094 0.000 1.120 118 F CA -0.791 57.138 58.000 -0.119 0.000 1.102 118 F CB 1.738 40.710 39.000 -0.048 0.000 1.183 118 F HN 0.058 nan 8.300 nan 0.000 0.476 119 V N 5.281 125.167 119.914 -0.047 0.000 2.318 119 V HA 0.290 4.409 4.120 -0.001 0.000 0.271 119 V C -0.236 175.767 176.094 -0.152 0.000 1.030 119 V CA -0.723 61.564 62.300 -0.021 0.000 0.844 119 V CB 0.063 31.871 31.823 -0.025 0.000 1.015 119 V HN 0.452 nan 8.190 nan 0.000 0.460 120 F N 4.121 124.049 119.950 -0.038 0.000 2.397 120 F HA 0.546 5.073 4.527 -0.001 0.000 0.331 120 F C 0.094 175.783 175.800 -0.184 0.000 1.090 120 F CA -0.765 57.172 58.000 -0.105 0.000 1.065 120 F CB 1.569 40.501 39.000 -0.112 0.000 1.184 120 F HN 0.307 nan 8.300 nan 0.000 0.499 121 L N 3.124 124.318 121.223 -0.047 0.000 2.319 121 L HA 0.684 5.023 4.340 -0.001 0.000 0.280 121 L C -0.332 176.407 176.870 -0.219 0.000 1.099 121 L CA 0.067 54.795 54.840 -0.186 0.000 0.828 121 L CB 0.116 41.992 42.059 -0.304 0.000 1.150 121 L HN 0.676 nan 8.230 nan 0.000 0.442 122 A N 5.960 128.506 122.820 -0.458 0.000 2.430 122 A HA 0.957 5.277 4.320 -0.001 0.000 0.300 122 A C -1.012 176.229 177.584 -0.571 0.000 1.124 122 A CA -0.829 50.851 52.037 -0.596 0.000 0.766 122 A CB 1.371 19.843 19.000 -0.881 0.000 1.328 122 A HN 0.816 nan 8.150 nan 0.000 0.424 123 R N 0.198 120.591 120.500 -0.178 0.000 2.795 123 R HA 0.732 5.071 4.340 -0.001 0.000 0.275 123 R C -3.221 173.318 176.300 0.397 0.000 0.981 123 R CA -1.925 54.277 56.100 0.170 0.000 0.917 123 R CB 1.748 32.117 30.300 0.115 0.000 1.202 123 R HN 0.365 nan 8.270 nan 0.000 0.469 124 P HA 0.127 nan 4.420 nan 0.000 0.280 124 P C -0.117 177.309 177.300 0.209 0.000 1.244 124 P CA -0.281 63.038 63.100 0.365 0.000 0.784 124 P CB 1.365 33.248 31.700 0.306 0.000 0.913 125 T N -0.741 113.924 114.554 0.186 0.000 3.144 125 T HA 0.584 4.933 4.350 -0.001 0.000 0.290 125 T C 0.527 175.305 174.700 0.130 0.000 0.966 125 T CA 0.135 62.321 62.100 0.143 0.000 0.907 125 T CB -0.252 68.701 68.868 0.141 0.000 1.152 125 T HN 0.628 nan 8.240 nan 0.000 0.532 126 G N -0.492 108.341 108.800 0.055 0.000 2.356 126 G HA2 0.537 4.497 3.960 -0.001 0.000 0.266 126 G HA3 0.537 4.497 3.960 -0.001 0.000 0.266 126 G C 0.047 174.706 174.900 -0.402 0.000 1.312 126 G CA 0.079 45.093 45.100 -0.144 0.000 0.922 126 G HN 1.509 nan 8.290 nan 0.000 0.480 127 G N -1.285 107.045 108.800 -0.785 0.000 2.693 127 G HA2 0.252 4.211 3.960 -0.001 0.000 0.226 127 G HA3 0.252 4.211 3.960 -0.001 0.000 0.226 127 G C -0.503 174.267 174.900 -0.216 0.000 1.354 127 G CA 0.076 44.831 45.100 -0.574 0.000 0.873 127 G HN 1.579 nan 8.290 nan 0.000 0.562 128 I N -0.237 120.265 120.570 -0.114 0.000 2.548 128 I HA 0.353 4.523 4.170 -0.001 0.000 0.287 128 I C 0.019 176.122 176.117 -0.022 0.000 1.103 128 I CA -0.852 60.417 61.300 -0.052 0.000 1.049 128 I CB 1.840 39.817 38.000 -0.038 0.000 1.232 128 I HN 0.688 nan 8.210 nan 0.000 0.429 129 L N 6.813 128.039 121.223 0.005 0.000 2.513 129 L HA 0.109 4.448 4.340 -0.001 0.000 0.272 129 L C 0.517 177.392 176.870 0.007 0.000 1.187 129 L CA 0.458 55.309 54.840 0.018 0.000 0.895 129 L CB 0.189 42.297 42.059 0.081 0.000 1.147 129 L HN 0.525 nan 8.230 nan 0.000 0.483 130 K N 4.308 124.702 120.400 -0.009 0.000 2.220 130 K HA 0.179 4.498 4.320 -0.001 0.000 0.283 130 K C -0.054 176.549 176.600 0.005 0.000 1.098 130 K CA -0.039 56.245 56.287 -0.005 0.000 0.928 130 K CB -0.044 32.446 32.500 -0.015 0.000 1.214 130 K HN 0.889 nan 8.250 nan 0.000 0.442 131 T N -0.497 114.067 114.554 0.017 0.000 2.852 131 T HA 0.065 4.414 4.350 -0.001 0.000 0.281 131 T C 1.484 176.197 174.700 0.023 0.000 0.993 131 T CA -0.115 62.003 62.100 0.031 0.000 0.933 131 T CB 1.212 70.102 68.868 0.036 0.000 1.187 131 T HN 0.442 nan 8.240 nan 0.000 0.559 132 S N -0.643 115.078 115.700 0.034 0.000 2.442 132 S HA -0.127 4.342 4.470 -0.001 0.000 0.236 132 S C 1.878 176.486 174.600 0.014 0.000 1.007 132 S CA 0.951 59.165 58.200 0.024 0.000 0.965 132 S CB -0.713 62.512 63.200 0.041 0.000 0.773 132 S HN 0.754 nan 8.310 nan 0.000 0.504 133 K N 1.280 121.690 120.400 0.015 0.000 2.160 133 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 133 K C 1.012 177.614 176.600 0.004 0.000 1.047 133 K CA 1.555 57.848 56.287 0.010 0.000 0.930 133 K CB -0.030 32.477 32.500 0.011 0.000 0.720 133 K HN 0.540 nan 8.250 nan 0.000 0.450 134 E N -0.107 120.094 120.200 0.002 0.000 2.437 134 E HA 0.123 4.472 4.350 -0.001 0.000 0.195 134 E C -0.352 176.242 176.600 -0.009 0.000 1.029 134 E CA -0.114 56.285 56.400 -0.002 0.000 0.948 134 E CB 0.461 30.160 29.700 -0.002 0.000 1.082 134 E HN 0.210 nan 8.360 nan 0.000 0.456 135 A N 2.731 125.545 122.820 -0.011 0.000 2.580 135 A HA 0.165 4.485 4.320 -0.001 0.000 0.244 135 A C 0.175 177.746 177.584 -0.022 0.000 1.045 135 A CA 0.584 52.608 52.037 -0.022 0.000 0.761 135 A CB -0.149 18.837 19.000 -0.023 0.000 0.962 135 A HN 0.380 nan 8.150 nan 0.000 0.512 136 D N 0.003 120.386 120.400 -0.028 0.000 2.970 136 D HA 0.440 5.080 4.640 -0.001 0.000 0.344 136 D C 0.418 176.701 176.300 -0.028 0.000 1.365 136 D CA 0.094 54.081 54.000 -0.023 0.000 0.910 136 D CB 0.419 41.210 40.800 -0.015 0.000 1.445 136 D HN 0.517 nan 8.370 nan 0.000 0.532 137 A N -0.649 122.159 122.820 -0.021 0.000 2.119 137 A HA -0.055 4.265 4.320 -0.001 0.000 0.217 137 A C 1.579 179.150 177.584 -0.021 0.000 1.153 137 A CA 1.086 53.110 52.037 -0.021 0.000 0.692 137 A CB -0.585 18.407 19.000 -0.014 0.000 0.799 137 A HN 0.455 nan 8.150 nan 0.000 0.458 138 E N 0.356 120.546 120.200 -0.018 0.000 2.076 138 E HA -0.001 4.348 4.350 -0.001 0.000 0.190 138 E C 0.467 177.053 176.600 -0.024 0.000 0.979 138 E CA 1.183 57.575 56.400 -0.013 0.000 0.807 138 E CB -0.012 29.683 29.700 -0.007 0.000 0.761 138 E HN 0.668 nan 8.360 nan 0.000 0.454 139 S N -1.504 114.173 115.700 -0.038 0.000 2.552 139 S HA 0.322 4.792 4.470 -0.001 0.000 0.272 139 S C 0.411 174.965 174.600 -0.077 0.000 1.150 139 S CA -0.780 57.381 58.200 -0.064 0.000 0.849 139 S CB 0.584 63.749 63.200 -0.059 0.000 1.113 139 S HN 0.014 nan 8.310 nan 0.000 0.458 140 L N 0.618 121.769 121.223 -0.121 0.000 2.162 140 L HA 0.210 4.549 4.340 -0.001 0.000 0.205 140 L C 0.990 177.805 176.870 -0.091 0.000 1.086 140 L CA 0.807 55.579 54.840 -0.113 0.000 0.778 140 L CB -0.401 41.561 42.059 -0.162 0.000 0.928 140 L HN 0.909 nan 8.230 nan 0.000 0.446 141 Q N -1.360 118.370 119.800 -0.116 0.000 2.702 141 Q HA 0.652 4.991 4.340 -0.001 0.000 0.289 141 Q C -1.717 174.270 176.000 -0.021 0.000 0.923 141 Q CA -0.869 54.911 55.803 -0.038 0.000 0.787 141 Q CB 1.990 30.747 28.738 0.031 0.000 1.476 141 Q HN -0.071 nan 8.270 nan 0.000 0.402 142 A N 0.567 123.406 122.820 0.030 0.000 2.330 142 A HA 0.990 5.309 4.320 -0.001 0.000 0.327 142 A C -1.004 176.636 177.584 0.093 0.000 1.155 142 A CA 0.024 52.085 52.037 0.041 0.000 0.803 142 A CB 1.630 20.585 19.000 -0.075 0.000 1.208 142 A HN 1.119 nan 8.150 nan 0.000 0.477 143 A N 0.984 123.886 122.820 0.137 0.000 2.574 143 A HA 0.645 4.965 4.320 -0.001 0.000 0.297 143 A C -1.773 175.797 177.584 -0.023 0.000 1.062 143 A CA -0.489 51.608 52.037 0.100 0.000 0.686 143 A CB 0.685 19.826 19.000 0.235 0.000 1.285 143 A HN 0.857 nan 8.150 nan 0.000 0.403 144 W N 1.016 122.277 121.300 -0.064 0.000 2.331 144 W HA 0.619 5.279 4.660 -0.001 0.000 0.306 144 W C -0.710 175.681 176.519 -0.214 0.000 1.162 144 W CA 0.521 57.826 57.345 -0.066 0.000 1.232 144 W CB 0.810 30.223 29.460 -0.078 0.000 1.235 144 W HN 0.601 nan 8.180 nan 0.000 0.479 145 Y N 3.437 123.808 120.300 0.120 0.000 2.485 145 Y HA 0.384 4.934 4.550 -0.001 0.000 0.345 145 Y C -1.916 174.016 175.900 0.052 0.000 0.998 145 Y CA -2.960 55.148 58.100 0.013 0.000 1.059 145 Y CB 1.623 40.006 38.460 -0.128 0.000 1.234 145 Y HN 0.153 nan 8.280 nan 0.000 0.461 146 P HA 0.044 nan 4.420 nan 0.000 0.263 146 P C 0.526 177.894 177.300 0.113 0.000 1.195 146 P CA 0.151 63.323 63.100 0.121 0.000 0.762 146 P CB 0.669 32.418 31.700 0.081 0.000 0.799 147 R N 3.099 123.660 120.500 0.101 0.000 2.133 147 R HA -0.177 4.163 4.340 -0.001 0.000 0.247 147 R C 1.220 177.548 176.300 0.047 0.000 1.151 147 R CA 2.369 58.514 56.100 0.074 0.000 0.971 147 R CB -0.686 29.658 30.300 0.072 0.000 0.866 147 R HN 0.540 nan 8.270 nan 0.000 0.447 148 T N -3.120 111.463 114.554 0.047 0.000 3.219 148 T HA 0.114 4.464 4.350 -0.001 0.000 0.249 148 T C 0.520 175.237 174.700 0.028 0.000 1.099 148 T CA 0.170 62.290 62.100 0.034 0.000 0.988 148 T CB 0.426 69.313 68.868 0.032 0.000 0.999 148 T HN 0.061 nan 8.240 nan 0.000 0.550 149 S N 0.649 116.369 115.700 0.033 0.000 2.708 149 S HA 0.414 4.884 4.470 -0.001 0.000 0.141 149 S C -0.298 174.298 174.600 -0.008 0.000 1.349 149 S CA -0.738 57.476 58.200 0.023 0.000 1.206 149 S CB -0.489 62.741 63.200 0.049 0.000 1.603 149 S HN 0.444 nan 8.310 nan 0.000 0.415 150 L N 3.464 124.635 121.223 -0.086 0.000 2.464 150 L HA 0.449 4.788 4.340 -0.001 0.000 0.264 150 L C -1.545 175.049 176.870 -0.460 0.000 1.199 150 L CA -1.581 53.116 54.840 -0.237 0.000 0.818 150 L CB 0.304 42.253 42.059 -0.183 0.000 1.102 150 L HN 0.362 nan 8.230 nan 0.000 0.473 151 P HA 0.182 nan 4.420 nan 0.000 0.276 151 P C -0.999 175.987 177.300 -0.524 0.000 1.261 151 P CA -0.343 62.139 63.100 -1.029 0.000 0.800 151 P CB 0.944 31.358 31.700 -2.143 0.000 1.066 152 T N -2.845 111.530 114.554 -0.298 0.000 2.893 152 T HA 0.620 4.969 4.350 -0.001 0.000 0.291 152 T C -2.637 172.159 174.700 0.161 0.000 1.028 152 T CA -1.935 60.145 62.100 -0.033 0.000 0.995 152 T CB 1.022 69.883 68.868 -0.011 0.000 1.051 152 T HN 0.288 nan 8.240 nan 0.000 0.470 153 P HA 0.425 nan 4.420 nan 0.000 0.285 153 P C -0.563 176.852 177.300 0.192 0.000 1.259 153 P CA -0.723 62.470 63.100 0.154 0.000 0.794 153 P CB 0.865 32.639 31.700 0.122 0.000 0.940 154 L N 3.162 124.444 121.223 0.099 0.000 2.416 154 L HA 0.251 4.590 4.340 -0.001 0.000 0.272 154 L C 2.341 179.274 176.870 0.105 0.000 1.161 154 L CA -0.387 54.503 54.840 0.085 0.000 0.845 154 L CB 0.518 42.487 42.059 -0.151 0.000 1.119 154 L HN 0.532 nan 8.230 nan 0.000 0.464 155 R N 2.472 123.045 120.500 0.122 0.000 2.091 155 R HA -0.034 4.305 4.340 -0.001 0.000 0.238 155 R C 0.255 176.537 176.300 -0.030 0.000 1.136 155 R CA 1.401 57.485 56.100 -0.028 0.000 0.959 155 R CB 0.196 30.346 30.300 -0.251 0.000 0.856 155 R HN 0.804 nan 8.270 nan 0.000 0.437 156 A N -1.607 121.268 122.820 0.091 0.000 2.612 156 A HA 0.406 4.725 4.320 -0.001 0.000 0.293 156 A C -1.228 176.503 177.584 0.245 0.000 1.075 156 A CA -0.743 51.395 52.037 0.168 0.000 0.680 156 A CB 1.041 20.093 19.000 0.087 0.000 1.279 156 A HN 0.394 nan 8.150 nan 0.000 0.411 157 H N 0.411 119.553 119.070 0.120 0.000 2.551 157 H HA 0.062 4.617 4.556 -0.001 0.000 0.271 157 H C 1.179 176.575 175.328 0.115 0.000 0.984 157 H CA 0.978 57.091 56.048 0.108 0.000 1.164 157 H CB 0.383 30.183 29.762 0.063 0.000 1.437 157 H HN 0.753 nan 8.280 nan 0.000 0.550 158 D N 0.889 121.425 120.400 0.226 0.000 2.218 158 D HA -0.167 4.473 4.640 -0.001 0.000 0.204 158 D C 1.763 178.159 176.300 0.160 0.000 0.976 158 D CA 0.872 54.985 54.000 0.188 0.000 0.853 158 D CB -0.591 40.318 40.800 0.181 0.000 0.939 158 D HN 0.655 nan 8.370 nan 0.000 0.481 159 I N -2.501 118.137 120.570 0.113 0.000 3.001 159 I HA -0.040 4.129 4.170 -0.001 0.000 0.268 159 I C 2.057 178.181 176.117 0.012 0.000 1.267 159 I CA 0.293 61.588 61.300 -0.007 0.000 1.472 159 I CB -0.343 37.547 38.000 -0.183 0.000 1.089 159 I HN -0.104 nan 8.210 nan 0.000 0.468 160 L N 0.799 122.059 121.223 0.061 0.000 2.056 160 L HA -0.178 4.162 4.340 -0.001 0.000 0.207 160 L C 2.825 179.750 176.870 0.092 0.000 1.078 160 L CA 1.610 56.488 54.840 0.063 0.000 0.749 160 L CB -0.958 41.157 42.059 0.094 0.000 0.901 160 L HN 0.357 nan 8.230 nan 0.000 0.433 161 H N 0.477 119.569 119.070 0.037 0.000 2.387 161 H HA -0.125 4.430 4.556 -0.001 0.000 0.299 161 H C 2.129 177.471 175.328 0.024 0.000 1.090 161 H CA 1.563 57.631 56.048 0.033 0.000 1.332 161 H CB -0.027 29.757 29.762 0.038 0.000 1.386 161 H HN 0.146 nan 8.280 nan 0.000 0.516 162 L N -0.720 120.435 121.223 -0.113 0.000 2.056 162 L HA -0.134 4.205 4.340 -0.001 0.000 0.207 162 L C 2.502 179.298 176.870 -0.124 0.000 1.078 162 L CA 1.013 55.761 54.840 -0.153 0.000 0.749 162 L CB -0.458 41.567 42.059 -0.057 0.000 0.901 162 L HN 0.198 nan 8.230 nan 0.000 0.433 163 V N 0.152 120.026 119.914 -0.067 0.000 2.392 163 V HA -0.274 3.846 4.120 -0.001 0.000 0.249 163 V C 2.525 178.600 176.094 -0.032 0.000 1.059 163 V CA 1.999 64.280 62.300 -0.032 0.000 1.051 163 V CB -0.446 31.374 31.823 -0.006 0.000 0.658 163 V HN 0.463 nan 8.190 nan 0.000 0.455 164 E N 0.504 120.671 120.200 -0.055 0.000 2.106 164 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 164 E C 2.007 178.570 176.600 -0.061 0.000 0.984 164 E CA 1.298 57.677 56.400 -0.035 0.000 0.806 164 E CB -0.398 29.300 29.700 -0.003 0.000 0.750 164 E HN 0.567 nan 8.360 nan 0.000 0.458 165 L N 0.002 121.132 121.223 -0.156 0.000 2.042 165 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 165 L C 2.537 179.396 176.870 -0.019 0.000 1.076 165 L CA 1.275 56.045 54.840 -0.117 0.000 0.749 165 L CB -0.648 41.293 42.059 -0.197 0.000 0.893 165 L HN 0.242 nan 8.230 nan 0.000 0.432 166 A N -0.057 122.746 122.820 -0.027 0.000 1.898 166 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 166 A C 2.552 180.186 177.584 0.084 0.000 1.181 166 A CA 1.589 53.636 52.037 0.017 0.000 0.620 166 A CB -0.694 18.305 19.000 -0.000 0.000 0.819 166 A HN 0.386 nan 8.150 nan 0.000 0.442 167 A N -0.597 122.257 122.820 0.057 0.000 1.902 167 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 167 A C 2.124 179.750 177.584 0.071 0.000 1.181 167 A CA 1.757 53.834 52.037 0.066 0.000 0.623 167 A CB -0.597 18.430 19.000 0.044 0.000 0.818 167 A HN 0.657 nan 8.150 nan 0.000 0.443 168 Q N -2.174 117.663 119.800 0.062 0.000 2.119 168 Q HA -0.182 4.157 4.340 -0.001 0.000 0.201 168 Q C 1.996 178.051 176.000 0.091 0.000 0.972 168 Q CA 1.747 57.584 55.803 0.056 0.000 0.847 168 Q CB -0.337 28.426 28.738 0.042 0.000 0.903 168 Q HN 0.870 nan 8.270 nan 0.000 0.433 169 Y N 1.124 121.423 120.300 -0.001 0.000 2.200 169 Y HA -0.184 4.365 4.550 -0.001 0.000 0.290 169 Y C 2.159 178.071 175.900 0.020 0.000 1.137 169 Y CA 1.225 59.329 58.100 0.007 0.000 1.163 169 Y CB 0.226 38.686 38.460 0.001 0.000 0.988 169 Y HN -0.074 nan 8.280 nan 0.000 0.518 170 R N 0.157 120.808 120.500 0.252 0.000 2.096 170 R HA -0.188 4.152 4.340 -0.001 0.000 0.235 170 R C 2.154 178.495 176.300 0.068 0.000 1.127 170 R CA 1.560 57.755 56.100 0.157 0.000 0.968 170 R CB -0.717 29.677 30.300 0.157 0.000 0.861 170 R HN 0.416 nan 8.270 nan 0.000 0.440 171 Q N 1.401 121.234 119.800 0.055 0.000 1.993 171 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 171 Q C 2.008 178.031 176.000 0.039 0.000 0.984 171 Q CA 1.880 57.707 55.803 0.041 0.000 0.837 171 Q CB -0.196 28.533 28.738 -0.015 0.000 0.902 171 Q HN 0.337 nan 8.270 nan 0.000 0.423 172 Q N -0.675 119.110 119.800 -0.024 0.000 2.152 172 Q HA -0.158 4.181 4.340 -0.001 0.000 0.206 172 Q C 1.956 177.913 176.000 -0.073 0.000 0.985 172 Q CA 1.648 57.419 55.803 -0.052 0.000 0.863 172 Q CB -0.336 28.336 28.738 -0.110 0.000 0.904 172 Q HN 0.525 nan 8.270 nan 0.000 0.422 173 A N 1.362 124.100 122.820 -0.137 0.000 1.968 173 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 173 A C 1.959 179.521 177.584 -0.037 0.000 1.169 173 A CA 1.439 53.395 52.037 -0.134 0.000 0.638 173 A CB -0.365 18.534 19.000 -0.168 0.000 0.812 173 A HN 0.413 nan 8.150 nan 0.000 0.446 174 R N -1.683 118.831 120.500 0.023 0.000 2.280 174 R HA 0.072 4.412 4.340 -0.001 0.000 0.195 174 R C -0.318 175.953 176.300 -0.049 0.000 0.935 174 R CA 0.706 56.815 56.100 0.015 0.000 1.033 174 R CB -0.274 30.063 30.300 0.061 0.000 0.964 174 R HN 0.454 nan 8.270 nan 0.000 0.489 175 H N 1.470 120.519 119.070 -0.035 0.000 2.328 175 H HA 0.264 4.819 4.556 -0.001 0.000 0.230 175 H C -1.841 173.465 175.328 -0.037 0.000 1.481 175 H CA -2.116 53.914 56.048 -0.029 0.000 1.306 175 H CB 1.447 31.195 29.762 -0.023 0.000 1.531 175 H HN 0.158 nan 8.280 nan 0.000 0.533 176 P HA -0.113 nan 4.420 nan 0.000 0.218 176 P C -0.010 177.294 177.300 0.007 0.000 1.149 176 P CA 0.557 63.655 63.100 -0.004 0.000 0.817 176 P CB 0.964 32.650 31.700 -0.024 0.000 0.785 177 L N -1.733 119.497 121.223 0.012 0.000 3.468 177 L HA -0.143 4.196 4.340 -0.001 0.000 0.537 177 L C -0.181 176.691 176.870 0.003 0.000 1.321 177 L CA -0.013 54.836 54.840 0.016 0.000 0.899 177 L CB -2.314 39.763 42.059 0.030 0.000 1.635 177 L HN 0.049 nan 8.230 nan 0.000 0.856 178 I N 0.822 121.389 120.570 -0.005 0.000 2.331 178 I HA 0.290 4.460 4.170 -0.001 0.000 0.292 178 I C 0.524 176.638 176.117 -0.005 0.000 0.998 178 I CA -0.610 60.687 61.300 -0.007 0.000 1.267 178 I CB 1.412 39.405 38.000 -0.011 0.000 1.386 178 I HN 0.137 nan 8.210 nan 0.000 0.476 179 L N 0.000 121.221 121.223 -0.003 0.000 2.949 179 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 179 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 179 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502