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 3kiw_1_1 DATA FIRST_RESID 3 DATA SEQUENCE KVCEISGKRP IVANSIQRRG KAKREGGVGK KTTGISKRRQ YPNLQKVRVR DATA SEQUENCE VAGQEITFRV AASHIPKVYE LVERAKGLKL EGLSPKEIKK ELL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.620 176.600 0.033 0.000 0.988 3 K CA 0.000 56.293 56.287 0.009 0.000 0.838 3 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 4 V N 1.745 121.669 119.914 0.017 0.000 2.656 4 V HA 0.489 4.609 4.120 0.000 0.000 0.307 4 V C -0.712 175.385 176.094 0.005 0.000 1.051 4 V CA -0.718 61.591 62.300 0.015 0.000 0.893 4 V CB 1.322 33.151 31.823 0.010 0.000 0.999 4 V HN 0.807 nan 8.190 nan 0.000 0.426 5 C N 5.124 124.422 119.300 -0.003 0.000 2.648 5 C HA 0.293 4.753 4.460 0.000 0.000 0.415 5 C C 1.539 176.521 174.990 -0.013 0.000 1.366 5 C CA 0.206 59.218 59.018 -0.010 0.000 1.756 5 C CB -0.435 27.274 27.740 -0.051 0.000 2.549 5 C HN 1.058 nan 8.230 nan 0.000 0.597 6 E N 2.759 122.974 120.200 0.026 0.000 2.338 6 E HA -0.126 4.224 4.350 0.000 0.000 0.197 6 E C 1.207 177.837 176.600 0.051 0.000 1.007 6 E CA 1.082 57.510 56.400 0.048 0.000 0.849 6 E CB 0.121 29.876 29.700 0.093 0.000 0.774 6 E HN 0.805 nan 8.360 nan 0.000 0.506 7 I N -0.301 120.275 120.570 0.009 0.000 2.685 7 I HA -0.138 4.032 4.170 0.000 0.000 0.251 7 I C 2.281 178.308 176.117 -0.150 0.000 1.102 7 I CA 0.964 62.246 61.300 -0.031 0.000 1.442 7 I CB -0.100 37.895 38.000 -0.009 0.000 1.194 7 I HN -0.028 nan 8.210 nan 0.000 0.448 8 S N -0.067 115.416 115.700 -0.361 0.000 2.503 8 S HA 0.222 4.692 4.470 0.000 0.000 0.217 8 S C 1.790 176.292 174.600 -0.163 0.000 0.999 8 S CA 0.390 58.345 58.200 -0.407 0.000 0.914 8 S CB -0.194 62.539 63.200 -0.779 0.000 0.782 8 S HN 0.565 nan 8.310 nan 0.000 0.520 9 G N 1.598 110.331 108.800 -0.112 0.000 2.179 9 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 9 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 9 G C -0.093 174.783 174.900 -0.039 0.000 1.010 9 G CA 0.316 45.385 45.100 -0.051 0.000 0.736 9 G HN 0.595 nan 8.290 nan 0.000 0.513 10 K N 0.451 120.817 120.400 -0.057 0.000 2.447 10 K HA 0.321 4.641 4.320 0.000 0.000 0.281 10 K C 1.013 177.616 176.600 0.006 0.000 1.031 10 K CA 0.291 56.566 56.287 -0.021 0.000 1.019 10 K CB 0.395 32.884 32.500 -0.019 0.000 0.918 10 K HN 0.424 nan 8.250 nan 0.000 0.476 11 R N 3.007 123.517 120.500 0.017 0.000 2.873 11 R HA 0.389 4.729 4.340 0.000 0.000 0.264 11 R C -2.416 173.912 176.300 0.046 0.000 1.026 11 R CA -2.109 54.011 56.100 0.035 0.000 1.002 11 R CB 0.890 31.205 30.300 0.025 0.000 1.174 11 R HN 0.439 nan 8.270 nan 0.000 0.488 12 P HA 0.118 nan 4.420 nan 0.000 0.276 12 P C -0.464 176.826 177.300 -0.018 0.000 1.243 12 P CA 0.019 63.150 63.100 0.051 0.000 0.768 12 P CB 0.489 32.291 31.700 0.170 0.000 0.856 13 I N 1.232 121.772 120.570 -0.051 0.000 3.204 13 I HA 0.644 4.814 4.170 0.000 0.000 0.313 13 I C -0.069 175.993 176.117 -0.090 0.000 1.082 13 I CA -1.279 59.990 61.300 -0.051 0.000 1.033 13 I CB 1.331 39.311 38.000 -0.033 0.000 1.304 13 I HN 0.024 nan 8.210 nan 0.000 0.536 14 V N 0.535 120.408 119.914 -0.068 0.000 3.193 14 V HA 1.006 5.126 4.120 0.000 0.000 0.320 14 V C 0.173 176.230 176.094 -0.061 0.000 1.112 14 V CA -0.316 61.939 62.300 -0.076 0.000 1.026 14 V CB 0.918 32.709 31.823 -0.054 0.000 1.128 14 V HN 1.245 nan 8.190 nan 0.000 0.452 15 A N 0.681 123.466 122.820 -0.058 0.000 2.549 15 A HA 0.477 4.797 4.320 0.000 0.000 0.297 15 A C -1.522 176.038 177.584 -0.039 0.000 0.983 15 A CA -0.798 51.213 52.037 -0.043 0.000 0.654 15 A CB 0.738 19.712 19.000 -0.043 0.000 1.319 15 A HN 0.733 nan 8.150 nan 0.000 0.428 16 N N 1.468 120.151 118.700 -0.027 0.000 2.438 16 N HA 0.449 5.189 4.740 0.000 0.000 0.282 16 N C -0.144 175.354 175.510 -0.020 0.000 1.037 16 N CA 0.127 53.163 53.050 -0.022 0.000 0.942 16 N CB 1.769 40.247 38.487 -0.016 0.000 1.136 16 N HN 0.849 nan 8.380 nan 0.000 0.481 17 S N 2.022 117.712 115.700 -0.018 0.000 2.411 17 S HA 0.390 4.860 4.470 0.000 0.000 0.294 17 S C 0.156 174.750 174.600 -0.010 0.000 1.115 17 S CA -0.823 57.368 58.200 -0.014 0.000 1.071 17 S CB -0.365 62.827 63.200 -0.013 0.000 0.967 17 S HN 0.385 nan 8.310 nan 0.000 0.488 18 I N 3.626 124.191 120.570 -0.008 0.000 2.342 18 I HA 0.246 4.416 4.170 0.000 0.000 0.291 18 I C 0.167 176.282 176.117 -0.004 0.000 1.010 18 I CA -0.618 60.679 61.300 -0.006 0.000 1.308 18 I CB 1.032 39.028 38.000 -0.006 0.000 1.400 18 I HN 0.497 nan 8.210 nan 0.000 0.488 19 Q N 7.213 127.011 119.800 -0.003 0.000 2.331 19 Q HA 0.490 4.830 4.340 0.000 0.000 0.257 19 Q C -0.572 175.427 176.000 -0.002 0.000 0.957 19 Q CA -0.281 55.521 55.803 -0.002 0.000 0.923 19 Q CB 2.032 30.769 28.738 -0.002 0.000 1.212 19 Q HN 0.628 nan 8.270 nan 0.000 0.443 20 R N 1.158 121.657 120.500 -0.001 0.000 2.960 20 R HA 0.766 5.106 4.340 0.000 0.000 0.249 20 R C -0.236 176.063 176.300 -0.001 0.000 1.192 20 R CA -0.781 55.318 56.100 -0.001 0.000 1.035 20 R CB 1.899 32.198 30.300 -0.001 0.000 1.234 20 R HN 0.388 nan 8.270 nan 0.000 0.493 21 R N -0.999 119.500 120.500 -0.001 0.000 2.690 21 R HA 0.550 4.890 4.340 0.000 0.000 0.269 21 R C -1.474 174.826 176.300 -0.000 0.000 1.037 21 R CA -0.349 55.751 56.100 -0.000 0.000 0.877 21 R CB 2.464 32.764 30.300 -0.000 0.000 1.255 21 R HN 0.871 nan 8.270 nan 0.000 0.467 22 G N 1.788 110.588 108.800 -0.000 0.000 2.788 22 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 22 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 22 G C -1.190 173.710 174.900 -0.000 0.000 1.147 22 G CA -0.792 44.308 45.100 -0.000 0.000 0.755 22 G HN 0.505 nan 8.290 nan 0.000 0.634 23 K N 1.272 121.672 120.400 -0.000 0.000 2.412 23 K HA 0.555 4.875 4.320 0.000 0.000 0.284 23 K C 1.288 177.888 176.600 -0.000 0.000 1.046 23 K CA 0.213 56.500 56.287 -0.000 0.000 0.999 23 K CB 0.372 32.872 32.500 -0.000 0.000 0.941 23 K HN 1.432 nan 8.250 nan 0.000 0.474 24 A N 4.381 127.200 122.820 -0.000 0.000 2.552 24 A HA -0.082 4.238 4.320 0.000 0.000 0.241 24 A C 0.620 178.204 177.584 -0.000 0.000 1.103 24 A CA 0.613 52.650 52.037 -0.000 0.000 0.789 24 A CB 0.217 19.217 19.000 -0.000 0.000 1.050 24 A HN 0.958 nan 8.150 nan 0.000 0.515 25 K N -0.480 119.920 120.400 -0.000 0.000 2.314 25 K HA 0.017 4.337 4.320 0.000 0.000 0.198 25 K C 2.033 178.633 176.600 -0.000 0.000 1.045 25 K CA 0.742 57.029 56.287 -0.000 0.000 0.988 25 K CB 0.035 32.535 32.500 -0.000 0.000 0.783 25 K HN 0.682 nan 8.250 nan 0.000 0.484 26 R N 1.411 121.911 120.500 -0.000 0.000 2.293 26 R HA -0.104 4.236 4.340 0.000 0.000 0.219 26 R C 0.106 176.406 176.300 -0.000 0.000 1.091 26 R CA 1.128 57.228 56.100 -0.000 0.000 1.004 26 R CB 0.227 30.526 30.300 -0.000 0.000 0.865 26 R HN 0.239 nan 8.270 nan 0.000 0.469 27 E N -2.513 117.687 120.200 -0.000 0.000 2.957 27 E HA 0.249 4.599 4.350 0.000 0.000 0.169 27 E C 1.183 177.783 176.600 -0.000 0.000 0.757 27 E CA -0.306 56.094 56.400 -0.000 0.000 1.082 27 E CB -0.366 29.334 29.700 -0.000 0.000 1.896 27 E HN 0.045 nan 8.360 nan 0.000 0.365 28 G N 0.114 108.914 108.800 -0.000 0.000 2.740 28 G HA2 -0.139 3.821 3.960 0.000 0.000 0.224 28 G HA3 -0.139 3.821 3.960 0.000 0.000 0.224 28 G C 0.792 175.692 174.900 -0.000 0.000 1.156 28 G CA 1.879 46.978 45.100 -0.000 0.000 0.766 28 G HN 0.775 nan 8.290 nan 0.000 0.623 29 G N -2.072 106.728 108.800 -0.000 0.000 2.204 29 G HA2 0.212 4.172 3.960 0.000 0.000 0.153 29 G HA3 0.212 4.172 3.960 0.000 0.000 0.153 29 G C 1.222 176.122 174.900 -0.000 0.000 1.295 29 G CA 2.252 47.352 45.100 -0.000 0.000 1.257 29 G HN 1.877 nan 8.290 nan 0.000 0.495 30 V N -2.412 117.502 119.914 -0.000 0.000 0.579 30 V HA 0.128 4.248 4.120 0.000 0.000 0.092 30 V C 2.299 178.393 176.094 -0.000 0.000 1.890 30 V CA 3.155 65.455 62.300 -0.000 0.000 3.424 30 V CB -1.781 30.041 31.823 -0.000 0.000 0.714 30 V HN 3.264 nan 8.190 nan 0.000 0.740 31 G N -0.639 108.161 108.800 -0.000 0.000 2.392 31 G HA2 0.292 4.252 3.960 0.000 0.000 0.677 31 G HA3 0.292 4.252 3.960 0.000 0.000 0.677 31 G C -1.026 173.874 174.900 -0.001 0.000 1.334 31 G CA -0.304 44.795 45.100 -0.000 0.000 0.961 31 G HN 1.090 nan 8.290 nan 0.000 0.616 32 K N 0.611 121.010 120.400 -0.001 0.000 2.164 32 K HA 0.584 4.904 4.320 0.000 0.000 0.258 32 K C -0.487 176.113 176.600 -0.001 0.000 0.951 32 K CA -0.982 55.304 56.287 -0.001 0.000 0.844 32 K CB 1.914 34.414 32.500 -0.001 0.000 1.099 32 K HN 0.368 nan 8.250 nan 0.000 0.435 33 K N 1.762 122.161 120.400 -0.001 0.000 2.221 33 K HA 0.241 4.561 4.320 0.000 0.000 0.258 33 K C -0.469 176.131 176.600 -0.001 0.000 0.944 33 K CA -0.686 55.600 56.287 -0.001 0.000 0.823 33 K CB 1.837 34.337 32.500 -0.001 0.000 1.113 33 K HN 0.433 nan 8.250 nan 0.000 0.431 34 T N 1.992 116.545 114.554 -0.001 0.000 2.743 34 T HA 0.009 4.359 4.350 0.000 0.000 0.290 34 T C 1.222 175.921 174.700 -0.002 0.000 0.908 34 T CA 0.373 62.472 62.100 -0.002 0.000 1.092 34 T CB 0.233 69.100 68.868 -0.002 0.000 0.882 34 T HN 0.513 nan 8.240 nan 0.000 0.531 35 T N 3.020 117.573 114.554 -0.001 0.000 3.160 35 T HA 0.346 4.696 4.350 0.000 0.000 0.257 35 T C 0.722 175.421 174.700 -0.001 0.000 1.147 35 T CA 0.523 62.622 62.100 -0.001 0.000 1.064 35 T CB -0.317 68.550 68.868 -0.001 0.000 0.949 35 T HN 0.842 nan 8.240 nan 0.000 0.526 36 G N 0.410 109.208 108.800 -0.002 0.000 2.433 36 G HA2 0.414 4.374 3.960 0.000 0.000 0.306 36 G HA3 0.414 4.374 3.960 0.000 0.000 0.306 36 G C -1.896 173.002 174.900 -0.004 0.000 1.627 36 G CA -0.838 44.261 45.100 -0.002 0.000 0.893 36 G HN 0.299 nan 8.290 nan 0.000 0.648 37 I N 2.076 122.644 120.570 -0.004 0.000 2.411 37 I HA 0.615 4.785 4.170 0.000 0.000 0.284 37 I C -0.097 176.017 176.117 -0.007 0.000 1.012 37 I CA -0.395 60.902 61.300 -0.006 0.000 1.119 37 I CB 1.498 39.494 38.000 -0.006 0.000 1.261 37 I HN 0.486 nan 8.210 nan 0.000 0.448 38 S N 5.451 121.146 115.700 -0.008 0.000 2.689 38 S HA 0.614 5.084 4.470 0.000 0.000 0.306 38 S C -0.800 173.791 174.600 -0.014 0.000 1.104 38 S CA -0.855 57.340 58.200 -0.009 0.000 0.973 38 S CB 2.040 65.236 63.200 -0.007 0.000 1.121 38 S HN 0.460 nan 8.310 nan 0.000 0.523 39 K N 0.634 121.024 120.400 -0.015 0.000 2.156 39 K HA 0.743 5.063 4.320 0.000 0.000 0.254 39 K C -0.708 175.873 176.600 -0.030 0.000 0.950 39 K CA -0.526 55.747 56.287 -0.023 0.000 0.849 39 K CB 0.712 33.200 32.500 -0.019 0.000 1.100 39 K HN 0.729 nan 8.250 nan 0.000 0.434 40 R N 0.202 120.673 120.500 -0.049 0.000 2.780 40 R HA 0.438 4.778 4.340 0.000 0.000 0.280 40 R C -1.601 174.624 176.300 -0.126 0.000 1.016 40 R CA -1.051 55.006 56.100 -0.072 0.000 0.854 40 R CB 0.141 30.406 30.300 -0.058 0.000 1.293 40 R HN 0.618 nan 8.270 nan 0.000 0.483 41 R N 0.424 120.792 120.500 -0.220 0.000 2.711 41 R HA 0.555 4.895 4.340 0.000 0.000 0.284 41 R C -0.870 175.146 176.300 -0.472 0.000 0.968 41 R CA -1.093 54.784 56.100 -0.372 0.000 0.924 41 R CB 1.869 31.843 30.300 -0.544 0.000 1.162 41 R HN 0.639 nan 8.270 nan 0.000 0.465 42 Q N 2.304 121.888 119.800 -0.361 0.000 2.394 42 Q HA 0.258 4.598 4.340 0.000 0.000 0.259 42 Q C -1.250 174.634 176.000 -0.194 0.000 1.021 42 Q CA -0.491 55.173 55.803 -0.231 0.000 0.805 42 Q CB 1.374 30.054 28.738 -0.098 0.000 1.226 42 Q HN 0.514 nan 8.270 nan 0.000 0.476 43 Y N 1.942 122.247 120.300 0.008 0.000 2.309 43 Y HA 0.248 4.798 4.550 0.000 0.000 0.327 43 Y C -1.705 174.202 175.900 0.012 0.000 1.172 43 Y CA -2.320 55.785 58.100 0.008 0.000 1.280 43 Y CB 0.216 38.681 38.460 0.008 0.000 1.234 43 Y HN 0.447 nan 8.280 nan 0.000 0.512 44 P HA -0.080 nan 4.420 nan 0.000 0.264 44 P C -0.316 177.042 177.300 0.097 0.000 1.193 44 P CA -0.023 63.140 63.100 0.106 0.000 0.763 44 P CB 0.362 32.110 31.700 0.080 0.000 0.810 45 N N 4.197 122.945 118.700 0.080 0.000 3.027 45 N HA 0.023 4.763 4.740 0.000 0.000 0.309 45 N C -0.237 175.308 175.510 0.060 0.000 1.222 45 N CA -0.410 52.680 53.050 0.067 0.000 1.187 45 N CB -0.244 38.278 38.487 0.060 0.000 1.458 45 N HN 0.255 nan 8.380 nan 0.000 0.535 46 L N -0.601 120.654 121.223 0.052 0.000 2.325 46 L HA 0.567 4.907 4.340 0.000 0.000 0.279 46 L C -0.343 176.551 176.870 0.041 0.000 1.054 46 L CA -0.571 54.298 54.840 0.049 0.000 0.804 46 L CB 1.353 43.438 42.059 0.043 0.000 1.200 46 L HN 0.229 nan 8.230 nan 0.000 0.436 47 Q N 1.459 121.290 119.800 0.053 0.000 2.962 47 Q HA 0.572 4.912 4.340 0.000 0.000 0.282 47 Q C -1.058 174.980 176.000 0.064 0.000 1.058 47 Q CA -0.991 54.842 55.803 0.050 0.000 0.854 47 Q CB 1.301 30.071 28.738 0.053 0.000 1.441 47 Q HN 0.516 nan 8.270 nan 0.000 0.497 48 K N 0.039 120.478 120.400 0.064 0.000 2.138 48 K HA 0.604 4.924 4.320 0.000 0.000 0.263 48 K C -1.185 175.479 176.600 0.107 0.000 0.965 48 K CA -0.392 55.943 56.287 0.079 0.000 0.868 48 K CB 1.592 34.126 32.500 0.056 0.000 1.083 48 K HN 0.220 nan 8.250 nan 0.000 0.443 49 V N 4.249 124.247 119.914 0.141 0.000 2.447 49 V HA 0.380 4.500 4.120 0.000 0.000 0.292 49 V C -0.853 175.332 176.094 0.152 0.000 1.021 49 V CA -0.862 61.527 62.300 0.149 0.000 0.850 49 V CB 1.423 33.319 31.823 0.122 0.000 1.005 49 V HN 0.642 nan 8.190 nan 0.000 0.426 50 R N 3.624 124.193 120.500 0.116 0.000 2.215 50 R HA 0.675 5.015 4.340 0.000 0.000 0.336 50 R C -0.658 175.674 176.300 0.053 0.000 0.996 50 R CA -0.428 55.729 56.100 0.096 0.000 0.847 50 R CB 2.106 32.450 30.300 0.073 0.000 1.127 50 R HN 0.469 nan 8.270 nan 0.000 0.465 51 V N 2.820 122.743 119.914 0.015 0.000 2.975 51 V HA 0.294 4.414 4.120 0.000 0.000 0.318 51 V C 0.971 177.060 176.094 -0.009 0.000 1.077 51 V CA -0.624 61.626 62.300 -0.085 0.000 1.000 51 V CB 1.902 33.545 31.823 -0.301 0.000 1.066 51 V HN 0.705 nan 8.190 nan 0.000 0.452 52 R N 2.029 122.523 120.500 -0.010 0.000 2.089 52 R HA 0.151 4.491 4.340 0.000 0.000 0.222 52 R C 0.392 176.699 176.300 0.011 0.000 1.151 52 R CA 1.711 57.819 56.100 0.013 0.000 0.908 52 R CB -0.910 29.404 30.300 0.023 0.000 0.813 52 R HN 0.751 nan 8.270 nan 0.000 0.440 53 V N -1.903 118.012 119.914 0.002 0.000 3.713 53 V HA -0.300 3.820 4.120 0.000 0.000 0.529 53 V C 1.446 177.548 176.094 0.013 0.000 0.682 53 V CA 0.616 62.921 62.300 0.008 0.000 2.089 53 V CB -1.328 30.509 31.823 0.023 0.000 2.494 53 V HN 0.869 nan 8.190 nan 0.000 0.516 54 A N 2.423 125.250 122.820 0.012 0.000 2.722 54 A HA -0.270 4.050 4.320 0.000 0.000 0.331 54 A C 1.948 179.539 177.584 0.011 0.000 1.052 54 A CA 3.729 55.773 52.037 0.011 0.000 1.262 54 A CB -1.483 17.524 19.000 0.011 0.000 0.594 54 A HN 2.827 nan 8.150 nan 0.000 0.441 55 G N -3.029 105.776 108.800 0.010 0.000 2.815 55 G HA2 0.391 4.351 3.960 0.000 0.000 0.215 55 G HA3 0.391 4.351 3.960 0.000 0.000 0.215 55 G C 0.684 175.590 174.900 0.009 0.000 1.054 55 G CA 0.720 45.825 45.100 0.009 0.000 0.832 55 G HN 0.602 nan 8.290 nan 0.000 0.557 56 Q N 0.204 120.009 119.800 0.009 0.000 2.225 56 Q HA 0.367 4.707 4.340 0.000 0.000 0.177 56 Q C 0.503 176.511 176.000 0.013 0.000 1.073 56 Q CA -0.236 55.571 55.803 0.007 0.000 1.134 56 Q CB 0.945 29.684 28.738 0.003 0.000 1.210 56 Q HN 0.323 nan 8.270 nan 0.000 0.599 57 E N -0.254 119.953 120.200 0.011 0.000 2.279 57 E HA 0.133 4.483 4.350 0.000 0.000 0.199 57 E C -0.010 176.610 176.600 0.033 0.000 0.893 57 E CA 0.177 56.590 56.400 0.020 0.000 0.978 57 E CB 0.493 30.202 29.700 0.016 0.000 0.964 57 E HN 0.595 nan 8.360 nan 0.000 0.486 58 I N 1.778 122.352 120.570 0.005 0.000 7.708 58 I HA -0.220 3.950 4.170 0.000 0.000 0.126 58 I C -0.775 175.358 176.117 0.027 0.000 1.627 58 I CA 0.723 62.007 61.300 -0.027 0.000 2.318 58 I CB -1.048 36.944 38.000 -0.013 0.000 3.299 58 I HN 0.144 nan 8.210 nan 0.000 0.247 59 T N 4.451 118.960 114.554 -0.075 0.000 2.887 59 T HA 0.822 5.172 4.350 0.000 0.000 0.288 59 T C -0.640 173.991 174.700 -0.115 0.000 1.021 59 T CA -0.764 61.360 62.100 0.041 0.000 1.000 59 T CB 1.745 70.627 68.868 0.024 0.000 1.034 59 T HN 0.530 nan 8.240 nan 0.000 0.467 60 F N 0.614 120.548 119.950 -0.026 0.000 2.495 60 F HA 0.554 5.081 4.527 0.000 0.000 0.327 60 F C 0.993 176.789 175.800 -0.007 0.000 1.103 60 F CA -1.287 56.700 58.000 -0.020 0.000 0.949 60 F CB 2.115 41.099 39.000 -0.027 0.000 1.142 60 F HN 0.264 nan 8.300 nan 0.000 0.457 61 R N 2.722 123.298 120.500 0.128 0.000 2.233 61 R HA 0.556 4.896 4.340 0.000 0.000 0.334 61 R C -1.317 175.041 176.300 0.096 0.000 1.037 61 R CA -0.424 55.726 56.100 0.083 0.000 0.920 61 R CB 1.589 31.905 30.300 0.027 0.000 1.137 61 R HN 0.531 nan 8.270 nan 0.000 0.492 62 V N 1.954 121.931 119.914 0.105 0.000 3.007 62 V HA 0.639 4.759 4.120 0.000 0.000 0.311 62 V C -0.373 175.767 176.094 0.077 0.000 1.120 62 V CA -0.718 61.632 62.300 0.083 0.000 0.980 62 V CB 2.117 34.005 31.823 0.109 0.000 1.033 62 V HN 0.875 nan 8.190 nan 0.000 0.429 63 A N 3.643 126.499 122.820 0.061 0.000 2.475 63 A HA 0.558 4.878 4.320 0.000 0.000 0.239 63 A C 1.590 179.246 177.584 0.120 0.000 1.087 63 A CA 0.664 52.754 52.037 0.088 0.000 0.779 63 A CB 0.112 19.170 19.000 0.097 0.000 1.036 63 A HN 2.027 nan 8.150 nan 0.000 0.506 64 A N 0.676 123.555 122.820 0.099 0.000 1.972 64 A HA -0.045 4.275 4.320 0.000 0.000 0.219 64 A C 2.335 179.976 177.584 0.096 0.000 1.169 64 A CA 2.169 54.257 52.037 0.084 0.000 0.635 64 A CB -1.174 17.862 19.000 0.060 0.000 0.810 64 A HN 1.715 nan 8.150 nan 0.000 0.446 65 S N -0.715 115.067 115.700 0.136 0.000 2.419 65 S HA -0.210 4.260 4.470 0.000 0.000 0.235 65 S C 1.216 175.845 174.600 0.048 0.000 1.019 65 S CA 1.709 59.984 58.200 0.125 0.000 0.982 65 S CB -0.546 62.785 63.200 0.218 0.000 0.789 65 S HN 0.714 nan 8.310 nan 0.000 0.490 66 H N -0.262 118.824 119.070 0.026 0.000 2.785 66 H HA 0.501 5.057 4.556 0.000 0.000 0.268 66 H C 1.282 176.626 175.328 0.027 0.000 1.153 66 H CA -0.439 55.622 56.048 0.022 0.000 1.111 66 H CB -0.209 29.564 29.762 0.019 0.000 1.633 66 H HN 0.307 nan 8.280 nan 0.000 0.576 67 I N 1.690 122.341 120.570 0.134 0.000 2.145 67 I HA -0.229 3.941 4.170 0.000 0.000 0.244 67 I C -0.372 175.839 176.117 0.157 0.000 1.075 67 I CA 1.450 62.828 61.300 0.130 0.000 1.332 67 I CB -1.114 36.951 38.000 0.108 0.000 1.033 67 I HN 0.241 nan 8.210 nan 0.000 0.410 68 P HA -0.162 nan 4.420 nan 0.000 0.222 68 P C 1.375 178.724 177.300 0.082 0.000 1.153 68 P CA 1.319 64.484 63.100 0.108 0.000 0.798 68 P CB -0.046 31.666 31.700 0.020 0.000 0.796 69 K N 0.624 121.048 120.400 0.041 0.000 2.442 69 K HA -0.047 4.273 4.320 0.000 0.000 0.199 69 K C 1.604 178.192 176.600 -0.021 0.000 1.044 69 K CA 0.898 57.200 56.287 0.024 0.000 0.941 69 K CB -1.113 31.433 32.500 0.076 0.000 0.759 69 K HN -0.016 nan 8.250 nan 0.000 0.472 70 V N -0.636 119.242 119.914 -0.060 0.000 2.492 70 V HA -0.089 4.031 4.120 0.000 0.000 0.241 70 V C 1.392 177.312 176.094 -0.290 0.000 1.041 70 V CA 0.939 63.068 62.300 -0.285 0.000 1.057 70 V CB -0.571 30.990 31.823 -0.437 0.000 0.711 70 V HN 0.161 nan 8.190 nan 0.000 0.468 71 Y N 0.662 120.881 120.300 -0.136 0.000 2.465 71 Y HA -0.173 4.377 4.550 0.000 0.000 0.289 71 Y C 2.616 178.469 175.900 -0.078 0.000 1.150 71 Y CA 1.733 59.775 58.100 -0.096 0.000 1.293 71 Y CB 0.115 38.538 38.460 -0.061 0.000 0.977 71 Y HN 0.269 nan 8.280 nan 0.000 0.556 72 E N -0.318 119.898 120.200 0.026 0.000 2.250 72 E HA -0.100 4.250 4.350 0.000 0.000 0.192 72 E C 2.023 178.600 176.600 -0.040 0.000 0.986 72 E CA 0.248 56.651 56.400 0.005 0.000 0.849 72 E CB 0.010 29.714 29.700 0.007 0.000 0.797 72 E HN 0.382 nan 8.360 nan 0.000 0.482 73 L N 0.856 122.021 121.223 -0.097 0.000 2.179 73 L HA -0.077 4.263 4.340 0.000 0.000 0.208 73 L C 2.371 179.173 176.870 -0.114 0.000 1.096 73 L CA 0.660 55.432 54.840 -0.114 0.000 0.779 73 L CB -0.476 41.470 42.059 -0.188 0.000 0.922 73 L HN 0.036 nan 8.230 nan 0.000 0.443 74 V N 0.230 120.049 119.914 -0.159 0.000 2.223 74 V HA -0.307 3.813 4.120 0.000 0.000 0.244 74 V C 2.460 178.521 176.094 -0.055 0.000 1.045 74 V CA 1.935 64.160 62.300 -0.124 0.000 1.000 74 V CB -0.584 31.141 31.823 -0.163 0.000 0.635 74 V HN 0.395 nan 8.190 nan 0.000 0.445 75 E N 0.890 121.070 120.200 -0.033 0.000 2.119 75 E HA -0.323 4.027 4.350 0.000 0.000 0.221 75 E C 2.241 178.836 176.600 -0.009 0.000 1.062 75 E CA 2.417 58.813 56.400 -0.007 0.000 0.894 75 E CB -0.429 29.275 29.700 0.006 0.000 0.785 75 E HN 0.486 nan 8.360 nan 0.000 0.472 76 R N -0.484 120.008 120.500 -0.013 0.000 2.120 76 R HA -0.018 4.322 4.340 0.000 0.000 0.234 76 R C 2.233 178.530 176.300 -0.005 0.000 1.123 76 R CA 1.026 57.122 56.100 -0.007 0.000 0.975 76 R CB -0.358 29.938 30.300 -0.007 0.000 0.866 76 R HN 0.299 nan 8.270 nan 0.000 0.446 77 A N 1.045 123.859 122.820 -0.010 0.000 2.235 77 A HA -0.083 4.237 4.320 0.000 0.000 0.208 77 A C 1.895 179.479 177.584 -0.000 0.000 1.172 77 A CA 0.610 52.645 52.037 -0.002 0.000 0.786 77 A CB -0.215 18.784 19.000 -0.001 0.000 0.804 77 A HN 0.181 nan 8.150 nan 0.000 0.479 78 K N 0.009 120.408 120.400 -0.002 0.000 2.057 78 K HA -0.076 4.244 4.320 0.000 0.000 0.207 78 K C 1.143 177.745 176.600 0.003 0.000 1.049 78 K CA 1.159 57.447 56.287 0.001 0.000 0.931 78 K CB -0.265 32.236 32.500 0.002 0.000 0.714 78 K HN 0.385 nan 8.250 nan 0.000 0.440 79 G N 1.737 110.539 108.800 0.003 0.000 2.977 79 G HA2 0.414 4.374 3.960 0.000 0.000 0.306 79 G HA3 0.414 4.374 3.960 0.000 0.000 0.306 79 G C -1.137 173.766 174.900 0.004 0.000 0.885 79 G CA -0.284 44.818 45.100 0.004 0.000 1.649 79 G HN 0.209 nan 8.290 nan 0.000 0.514 80 L N 0.498 121.724 121.223 0.005 0.000 2.781 80 L HA 0.357 4.697 4.340 0.000 0.000 0.256 80 L C -0.949 175.924 176.870 0.006 0.000 0.930 80 L CA -0.960 53.883 54.840 0.006 0.000 0.967 80 L CB 2.068 44.131 42.059 0.007 0.000 1.551 80 L HN 0.348 nan 8.230 nan 0.000 0.445 81 K N 5.783 126.186 120.400 0.006 0.000 2.297 81 K HA 0.674 4.994 4.320 0.000 0.000 0.286 81 K C -1.305 175.299 176.600 0.006 0.000 1.053 81 K CA -0.403 55.887 56.287 0.006 0.000 0.940 81 K CB 0.539 33.042 32.500 0.005 0.000 1.019 81 K HN 0.554 nan 8.250 nan 0.000 0.475 82 L N 1.573 122.800 121.223 0.007 0.000 2.849 82 L HA 0.419 4.759 4.340 0.000 0.000 0.256 82 L C -1.591 175.283 176.870 0.007 0.000 0.951 82 L CA -0.731 54.114 54.840 0.007 0.000 1.003 82 L CB 1.250 43.315 42.059 0.011 0.000 1.408 82 L HN 0.590 nan 8.230 nan 0.000 0.463 83 E N 2.272 122.475 120.200 0.005 0.000 4.559 83 E HA 0.826 5.176 4.350 0.000 0.000 0.154 83 E C 0.011 176.611 176.600 0.001 0.000 1.183 83 E CA 0.217 56.619 56.400 0.003 0.000 0.787 83 E CB -0.093 29.609 29.700 0.003 0.000 2.055 83 E HN 1.093 nan 8.360 nan 0.000 0.445 84 G N 0.767 109.567 108.800 0.000 0.000 2.892 84 G HA2 -0.222 3.738 3.960 0.000 0.000 0.686 84 G HA3 -0.222 3.738 3.960 0.000 0.000 0.686 84 G C -0.455 174.443 174.900 -0.003 0.000 1.244 84 G CA -0.121 44.978 45.100 -0.001 0.000 0.947 84 G HN 0.278 nan 8.290 nan 0.000 0.584 85 L N 2.059 123.280 121.223 -0.003 0.000 2.874 85 L HA 0.327 4.667 4.340 0.000 0.000 0.270 85 L C 1.019 177.884 176.870 -0.008 0.000 1.404 85 L CA 1.023 55.860 54.840 -0.005 0.000 1.192 85 L CB -0.791 41.265 42.059 -0.005 0.000 1.415 85 L HN 1.130 nan 8.230 nan 0.000 0.443 86 S N -0.153 115.542 115.700 -0.009 0.000 2.240 86 S HA 0.213 4.683 4.470 0.000 0.000 0.234 86 S C -2.126 172.465 174.600 -0.015 0.000 0.850 86 S CA -0.848 57.344 58.200 -0.013 0.000 1.015 86 S CB 1.362 64.554 63.200 -0.013 0.000 1.268 86 S HN 0.142 nan 8.310 nan 0.000 0.384 87 P HA -0.034 nan 4.420 nan 0.000 0.224 87 P C 1.510 178.786 177.300 -0.040 0.000 1.157 87 P CA 0.510 63.597 63.100 -0.022 0.000 0.799 87 P CB 0.192 31.878 31.700 -0.024 0.000 0.809 88 K N 1.529 121.902 120.400 -0.044 0.000 2.034 88 K HA -0.204 4.116 4.320 0.000 0.000 0.214 88 K C 1.758 178.327 176.600 -0.052 0.000 1.051 88 K CA 1.926 58.178 56.287 -0.058 0.000 0.931 88 K CB -0.580 31.893 32.500 -0.045 0.000 0.715 88 K HN 0.181 nan 8.250 nan 0.000 0.446 89 E N 0.211 120.392 120.200 -0.032 0.000 2.418 89 E HA -0.081 4.269 4.350 0.000 0.000 0.197 89 E C 1.957 178.550 176.600 -0.011 0.000 1.026 89 E CA 0.242 56.630 56.400 -0.021 0.000 0.862 89 E CB 0.067 29.759 29.700 -0.013 0.000 0.799 89 E HN 0.265 nan 8.360 nan 0.000 0.518 90 I N 1.431 121.995 120.570 -0.010 0.000 2.110 90 I HA -0.262 3.908 4.170 0.000 0.000 0.236 90 I C 2.447 178.580 176.117 0.027 0.000 1.068 90 I CA 1.356 62.663 61.300 0.012 0.000 1.333 90 I CB -0.968 37.042 38.000 0.017 0.000 1.054 90 I HN 0.083 nan 8.210 nan 0.000 0.402 91 K N 1.372 121.768 120.400 -0.007 0.000 2.059 91 K HA -0.306 4.014 4.320 0.000 0.000 0.212 91 K C 2.154 178.756 176.600 0.003 0.000 1.050 91 K CA 2.360 58.632 56.287 -0.026 0.000 0.927 91 K CB -0.116 32.198 32.500 -0.309 0.000 0.714 91 K HN 0.013 nan 8.250 nan 0.000 0.447 92 K N 1.275 121.657 120.400 -0.029 0.000 2.052 92 K HA -0.228 4.092 4.320 0.000 0.000 0.215 92 K C 1.657 178.266 176.600 0.015 0.000 1.053 92 K CA 2.112 58.391 56.287 -0.014 0.000 0.934 92 K CB -0.373 32.115 32.500 -0.019 0.000 0.717 92 K HN 0.206 nan 8.250 nan 0.000 0.450 93 E N 0.734 120.948 120.200 0.023 0.000 1.984 93 E HA -0.099 4.251 4.350 0.000 0.000 0.203 93 E C 0.471 177.101 176.600 0.050 0.000 0.998 93 E CA 0.669 57.087 56.400 0.030 0.000 0.865 93 E CB -0.645 29.071 29.700 0.028 0.000 0.806 93 E HN 0.312 nan 8.360 nan 0.000 0.504 94 L N 2.099 123.364 121.223 0.070 0.000 3.893 94 L HA -0.261 4.079 4.340 0.000 0.000 0.510 94 L C 0.685 177.600 176.870 0.074 0.000 0.996 94 L CA 0.462 55.356 54.840 0.090 0.000 0.832 94 L CB -2.122 40.053 42.059 0.193 0.000 0.929 94 L HN 0.387 nan 8.230 nan 0.000 0.765 95 L N 0.000 121.249 121.223 0.044 0.000 2.949 95 L HA 0.000 4.340 4.340 0.000 0.000 0.249 95 L CA 0.000 54.860 54.840 0.033 0.000 0.813 95 L CB 0.000 42.077 42.059 0.030 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502