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 1lt6_1_L DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 P HA 0.359 nan 4.420 nan 0.000 0.270 2 P C 0.099 177.404 177.300 0.008 0.000 1.223 2 P CA -0.191 62.916 63.100 0.011 0.000 0.785 2 P CB 0.535 32.247 31.700 0.020 0.000 0.923 3 Q N -0.647 119.155 119.800 0.004 0.000 2.317 3 Q HA 0.115 4.455 4.340 -0.000 0.000 0.220 3 Q C 0.519 176.519 176.000 -0.001 0.000 0.873 3 Q CA 0.662 56.465 55.803 0.001 0.000 0.936 3 Q CB 0.795 29.533 28.738 -0.001 0.000 1.105 3 Q HN 0.498 nan 8.270 nan 0.000 0.520 4 T N -0.737 113.817 114.554 -0.001 0.000 2.864 4 T HA 0.392 4.742 4.350 -0.000 0.000 0.299 4 T C 0.486 175.184 174.700 -0.005 0.000 1.166 4 T CA -0.658 61.439 62.100 -0.005 0.000 1.007 4 T CB 1.444 70.308 68.868 -0.008 0.000 1.219 4 T HN 0.080 nan 8.240 nan 0.000 0.506 5 I N 1.860 122.422 120.570 -0.013 0.000 2.493 5 I HA -0.070 4.100 4.170 -0.000 0.000 0.254 5 I C 1.857 177.964 176.117 -0.018 0.000 1.160 5 I CA 1.594 62.882 61.300 -0.020 0.000 1.445 5 I CB 0.009 37.988 38.000 -0.034 0.000 1.086 5 I HN 0.721 nan 8.210 nan 0.000 0.433 6 T N 0.226 114.771 114.554 -0.015 0.000 2.770 6 T HA -0.204 4.146 4.350 -0.000 0.000 0.263 6 T C 1.700 176.399 174.700 -0.001 0.000 1.039 6 T CA 1.505 63.598 62.100 -0.013 0.000 1.142 6 T CB -0.178 68.681 68.868 -0.015 0.000 0.868 6 T HN 0.444 nan 8.240 nan 0.000 0.435 7 E N 0.605 120.805 120.200 0.000 0.000 2.058 7 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 7 E C 2.191 178.802 176.600 0.019 0.000 0.997 7 E CA 0.988 57.390 56.400 0.004 0.000 0.801 7 E CB -0.212 29.489 29.700 0.001 0.000 0.746 7 E HN 0.385 nan 8.360 nan 0.000 0.450 8 L N 0.192 121.436 121.223 0.034 0.000 2.017 8 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 8 L C 2.633 179.598 176.870 0.158 0.000 1.073 8 L CA 1.518 56.410 54.840 0.087 0.000 0.745 8 L CB -0.373 41.733 42.059 0.079 0.000 0.894 8 L HN 0.344 nan 8.230 nan 0.000 0.432 9 c N -0.117 118.533 118.600 0.084 0.000 2.413 9 c HA -0.173 4.397 4.570 -0.000 0.000 0.276 9 c C 3.314 177.480 174.090 0.126 0.000 1.248 9 c CA 1.360 57.737 56.329 0.081 0.000 1.742 9 c CB -0.973 41.529 42.510 -0.012 0.000 2.017 9 c HN 0.831 nan 8.230 nan 0.000 0.481 10 S N 0.271 116.006 115.700 0.059 0.000 2.474 10 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 10 S C 1.301 175.901 174.600 -0.001 0.000 0.997 10 S CA 1.380 59.599 58.200 0.031 0.000 0.949 10 S CB -0.748 62.455 63.200 0.006 0.000 0.766 10 S HN 0.806 nan 8.310 nan 0.000 0.517 11 E N -0.121 120.049 120.200 -0.050 0.000 2.511 11 E HA 0.064 4.414 4.350 -0.000 0.000 0.196 11 E C -0.714 175.619 176.600 -0.445 0.000 1.066 11 E CA 0.294 56.536 56.400 -0.264 0.000 0.871 11 E CB -0.053 29.403 29.700 -0.407 0.000 0.863 11 E HN 0.692 nan 8.360 nan 0.000 0.520 12 Y N 0.110 120.431 120.300 0.035 0.000 2.468 12 Y HA 0.348 4.898 4.550 -0.000 0.000 0.342 12 Y C 0.778 176.733 175.900 0.091 0.000 1.021 12 Y CA -1.189 56.963 58.100 0.087 0.000 1.079 12 Y CB 1.032 39.555 38.460 0.105 0.000 1.226 12 Y HN -0.264 nan 8.280 nan 0.000 0.460 13 R N 1.469 122.135 120.500 0.277 0.000 2.560 13 R HA 0.155 4.495 4.340 -0.000 0.000 0.270 13 R C 0.249 176.714 176.300 0.274 0.000 1.074 13 R CA -0.050 56.172 56.100 0.202 0.000 1.140 13 R CB 0.473 30.866 30.300 0.156 0.000 1.073 13 R HN 0.925 nan 8.270 nan 0.000 0.527 14 N N -1.004 117.818 118.700 0.205 0.000 2.857 14 N HA -0.178 4.562 4.740 -0.000 0.000 0.242 14 N C -0.026 175.638 175.510 0.257 0.000 0.983 14 N CA 1.819 55.009 53.050 0.235 0.000 0.934 14 N CB -1.332 37.322 38.487 0.278 0.000 1.115 14 N HN 0.765 nan 8.380 nan 0.000 0.593 15 T N -1.784 112.879 114.554 0.181 0.000 2.862 15 T HA 0.607 4.957 4.350 -0.000 0.000 0.276 15 T C 0.096 174.823 174.700 0.046 0.000 0.974 15 T CA -0.562 61.562 62.100 0.041 0.000 0.966 15 T CB 2.914 71.725 68.868 -0.096 0.000 1.072 15 T HN 0.283 nan 8.240 nan 0.000 0.538 16 Q N -0.478 119.332 119.800 0.016 0.000 2.617 16 Q HA 0.449 4.789 4.340 -0.000 0.000 0.270 16 Q C -2.219 173.798 176.000 0.028 0.000 0.967 16 Q CA -0.705 55.111 55.803 0.020 0.000 0.887 16 Q CB 1.821 30.588 28.738 0.049 0.000 1.516 16 Q HN 0.758 nan 8.270 nan 0.000 0.395 17 I N 2.854 123.408 120.570 -0.027 0.000 2.359 17 I HA 0.370 4.539 4.170 -0.000 0.000 0.294 17 I C -1.244 174.842 176.117 -0.052 0.000 0.987 17 I CA -0.447 60.845 61.300 -0.013 0.000 1.225 17 I CB 1.003 38.979 38.000 -0.041 0.000 1.366 17 I HN 0.520 nan 8.210 nan 0.000 0.466 18 Y N 3.731 123.992 120.300 -0.064 0.000 2.341 18 Y HA 0.348 4.898 4.550 -0.000 0.000 0.338 18 Y C 0.217 176.049 175.900 -0.113 0.000 0.965 18 Y CA -0.647 57.421 58.100 -0.052 0.000 1.108 18 Y CB 1.987 40.429 38.460 -0.030 0.000 1.180 18 Y HN 0.376 nan 8.280 nan 0.000 0.458 19 T N 5.608 120.178 114.554 0.027 0.000 2.728 19 T HA 0.219 4.569 4.350 -0.000 0.000 0.296 19 T C 1.085 175.750 174.700 -0.059 0.000 0.940 19 T CA -0.257 61.824 62.100 -0.032 0.000 1.013 19 T CB 0.450 69.296 68.868 -0.037 0.000 0.912 19 T HN 0.442 nan 8.240 nan 0.000 0.484 20 I N 2.899 123.380 120.570 -0.148 0.000 2.405 20 I HA 0.084 4.254 4.170 -0.000 0.000 0.236 20 I C 1.522 177.520 176.117 -0.197 0.000 1.071 20 I CA 0.655 61.784 61.300 -0.285 0.000 1.398 20 I CB -1.267 36.409 38.000 -0.539 0.000 1.162 20 I HN 0.802 nan 8.210 nan 0.000 0.432 21 N N 1.200 119.815 118.700 -0.142 0.000 2.758 21 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 21 N C -0.688 174.788 175.510 -0.057 0.000 1.076 21 N CA 0.585 53.589 53.050 -0.077 0.000 0.696 21 N CB -0.383 38.072 38.487 -0.053 0.000 0.979 21 N HN 0.456 nan 8.380 nan 0.000 0.550 22 D N -0.773 119.591 120.400 -0.060 0.000 2.671 22 D HA 0.309 4.949 4.640 -0.000 0.000 0.273 22 D C -1.213 175.168 176.300 0.135 0.000 1.264 22 D CA -0.569 53.449 54.000 0.030 0.000 0.788 22 D CB 0.951 41.779 40.800 0.047 0.000 1.324 22 D HN 0.129 nan 8.370 nan 0.000 0.424 23 K N 0.415 120.926 120.400 0.185 0.000 2.090 23 K HA 0.614 4.934 4.320 -0.000 0.000 0.249 23 K C 0.054 176.868 176.600 0.356 0.000 0.995 23 K CA -0.505 55.907 56.287 0.209 0.000 0.914 23 K CB 0.317 32.854 32.500 0.062 0.000 1.057 23 K HN 0.372 nan 8.250 nan 0.000 0.462 24 I N 2.146 122.859 120.570 0.237 0.000 2.648 24 I HA -0.079 4.091 4.170 -0.000 0.000 0.284 24 I C 1.014 177.206 176.117 0.126 0.000 1.153 24 I CA -0.113 61.203 61.300 0.028 0.000 1.426 24 I CB 0.466 38.558 38.000 0.153 0.000 1.381 24 I HN 0.600 nan 8.210 nan 0.000 0.571 25 L N 5.295 126.528 121.223 0.017 0.000 2.130 25 L HA 0.167 4.507 4.340 -0.000 0.000 0.200 25 L C 0.732 177.732 176.870 0.218 0.000 1.075 25 L CA 1.513 56.430 54.840 0.129 0.000 0.768 25 L CB 0.170 42.271 42.059 0.071 0.000 0.933 25 L HN 0.589 nan 8.230 nan 0.000 0.451 26 S N -1.753 113.974 115.700 0.044 0.000 2.542 26 S HA 0.466 4.936 4.470 -0.000 0.000 0.293 26 S C -1.678 172.799 174.600 -0.205 0.000 1.089 26 S CA -0.321 57.835 58.200 -0.073 0.000 0.961 26 S CB 1.722 64.873 63.200 -0.082 0.000 1.062 26 S HN 0.176 nan 8.310 nan 0.000 0.483 27 Y N 1.074 121.029 120.300 -0.575 0.000 2.406 27 Y HA 0.636 5.186 4.550 -0.000 0.000 0.340 27 Y C -0.940 174.757 175.900 -0.338 0.000 0.975 27 Y CA -0.203 57.585 58.100 -0.521 0.000 1.056 27 Y CB 1.657 39.588 38.460 -0.882 0.000 1.210 27 Y HN 0.607 nan 8.280 nan 0.000 0.448 28 T N 6.077 120.166 114.554 -0.776 0.000 2.886 28 T HA 0.333 4.683 4.350 -0.000 0.000 0.292 28 T C -1.624 172.628 174.700 -0.747 0.000 1.012 28 T CA -0.822 60.942 62.100 -0.561 0.000 0.982 28 T CB 1.590 70.275 68.868 -0.305 0.000 1.018 28 T HN 0.682 nan 8.240 nan 0.000 0.451 29 E N 1.546 121.463 120.200 -0.471 0.000 2.246 29 E HA 0.559 4.908 4.350 -0.000 0.000 0.266 29 E C -1.277 175.237 176.600 -0.144 0.000 0.880 29 E CA -0.533 55.681 56.400 -0.310 0.000 0.762 29 E CB 1.513 31.128 29.700 -0.141 0.000 1.180 29 E HN 0.533 nan 8.360 nan 0.000 0.416 30 S N 3.849 119.482 115.700 -0.112 0.000 2.532 30 S HA 0.469 4.939 4.470 -0.000 0.000 0.301 30 S C 0.106 174.680 174.600 -0.043 0.000 1.083 30 S CA -0.670 57.489 58.200 -0.069 0.000 1.025 30 S CB 0.963 64.123 63.200 -0.067 0.000 1.056 30 S HN 0.666 nan 8.310 nan 0.000 0.494 31 M N 3.057 122.640 119.600 -0.029 0.000 2.502 31 M HA 0.607 5.087 4.480 -0.000 0.000 0.351 31 M C 0.165 176.455 176.300 -0.017 0.000 1.118 31 M CA -0.634 54.655 55.300 -0.018 0.000 0.952 31 M CB 0.444 33.038 32.600 -0.010 0.000 1.424 31 M HN 0.460 nan 8.290 nan 0.000 0.529 32 A N 1.539 124.346 122.820 -0.022 0.000 2.440 32 A HA 0.638 4.957 4.320 -0.000 0.000 0.251 32 A C 0.863 178.438 177.584 -0.016 0.000 1.089 32 A CA 0.009 52.035 52.037 -0.019 0.000 0.779 32 A CB -0.187 18.800 19.000 -0.023 0.000 1.022 32 A HN 0.638 nan 8.150 nan 0.000 0.492 33 G N 1.541 110.334 108.800 -0.012 0.000 2.224 33 G HA2 0.315 4.275 3.960 -0.000 0.000 0.239 33 G HA3 0.315 4.275 3.960 -0.000 0.000 0.239 33 G C 0.778 175.671 174.900 -0.011 0.000 1.240 33 G CA 0.453 45.547 45.100 -0.010 0.000 0.896 33 G HN 1.846 nan 8.290 nan 0.000 0.496 34 K N 0.554 120.949 120.400 -0.008 0.000 3.495 34 K HA -0.243 4.077 4.320 -0.000 0.000 0.315 34 K C 0.534 177.128 176.600 -0.010 0.000 1.301 34 K CA 1.753 58.036 56.287 -0.007 0.000 0.985 34 K CB -0.885 31.611 32.500 -0.007 0.000 1.244 34 K HN 0.477 nan 8.250 nan 0.000 0.433 35 R N 1.177 121.669 120.500 -0.014 0.000 2.727 35 R HA 0.153 4.493 4.340 -0.000 0.000 0.410 35 R C -1.023 175.261 176.300 -0.026 0.000 1.101 35 R CA -0.200 55.888 56.100 -0.020 0.000 1.045 35 R CB 0.708 30.993 30.300 -0.025 0.000 1.380 35 R HN 0.299 nan 8.270 nan 0.000 0.587 36 E N 2.545 122.733 120.200 -0.019 0.000 1.941 36 E HA 0.217 4.567 4.350 -0.000 0.000 0.275 36 E C 0.623 177.208 176.600 -0.025 0.000 1.113 36 E CA 0.136 56.523 56.400 -0.022 0.000 0.878 36 E CB 0.536 30.227 29.700 -0.014 0.000 1.070 36 E HN 0.244 nan 8.360 nan 0.000 0.399 37 M N 0.240 119.815 119.600 -0.042 0.000 3.084 37 M HA 0.630 5.110 4.480 -0.000 0.000 0.273 37 M C -1.450 174.792 176.300 -0.096 0.000 1.242 37 M CA -1.225 54.047 55.300 -0.047 0.000 0.819 37 M CB 1.546 34.125 32.600 -0.035 0.000 1.625 37 M HN 0.134 nan 8.290 nan 0.000 0.493 38 V N 0.047 119.897 119.914 -0.105 0.000 2.914 38 V HA 0.864 4.984 4.120 -0.000 0.000 0.314 38 V C -1.568 174.423 176.094 -0.172 0.000 1.084 38 V CA -0.497 61.673 62.300 -0.216 0.000 0.963 38 V CB 2.261 33.931 31.823 -0.254 0.000 1.025 38 V HN 0.900 nan 8.190 nan 0.000 0.432 39 I N 5.066 125.484 120.570 -0.254 0.000 2.582 39 I HA 0.667 4.837 4.170 -0.000 0.000 0.292 39 I C -0.481 175.517 176.117 -0.198 0.000 1.066 39 I CA -0.579 60.621 61.300 -0.166 0.000 1.053 39 I CB 2.064 39.973 38.000 -0.152 0.000 1.241 39 I HN 0.863 nan 8.210 nan 0.000 0.421 40 I N 1.779 122.286 120.570 -0.105 0.000 2.647 40 I HA 0.848 5.018 4.170 -0.000 0.000 0.295 40 I C -0.499 175.518 176.117 -0.167 0.000 1.078 40 I CA -0.403 60.812 61.300 -0.143 0.000 1.048 40 I CB 2.363 40.295 38.000 -0.113 0.000 1.239 40 I HN 0.588 nan 8.210 nan 0.000 0.421 41 T N 0.731 115.124 114.554 -0.268 0.000 2.916 41 T HA 0.746 5.096 4.350 -0.000 0.000 0.292 41 T C -0.899 173.556 174.700 -0.409 0.000 1.064 41 T CA -0.525 61.444 62.100 -0.219 0.000 1.011 41 T CB 1.879 70.687 68.868 -0.100 0.000 1.152 41 T HN 0.462 nan 8.240 nan 0.000 0.510 42 F N 0.189 120.206 119.950 0.112 0.000 2.618 42 F HA 0.606 5.133 4.527 -0.000 0.000 0.332 42 F C 1.776 177.623 175.800 0.079 0.000 1.061 42 F CA -1.472 56.596 58.000 0.113 0.000 0.974 42 F CB 1.962 41.045 39.000 0.139 0.000 1.310 42 F HN 0.743 nan 8.300 nan 0.000 0.491 43 K N 0.267 120.842 120.400 0.292 0.000 2.113 43 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 43 K C 1.812 178.501 176.600 0.149 0.000 1.047 43 K CA 2.069 58.459 56.287 0.171 0.000 0.928 43 K CB -0.212 32.375 32.500 0.146 0.000 0.716 43 K HN 0.707 nan 8.250 nan 0.000 0.446 44 S N -1.065 114.745 115.700 0.183 0.000 2.469 44 S HA -0.002 4.468 4.470 -0.000 0.000 0.238 44 S C 1.488 176.157 174.600 0.116 0.000 0.998 44 S CA 1.009 59.291 58.200 0.136 0.000 0.957 44 S CB -0.224 63.059 63.200 0.139 0.000 0.764 44 S HN 0.630 nan 8.310 nan 0.000 0.514 45 G N 0.253 109.130 108.800 0.129 0.000 2.176 45 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.232 45 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.232 45 G C -0.241 174.681 174.900 0.037 0.000 0.986 45 G CA -0.004 45.137 45.100 0.068 0.000 0.643 45 G HN 0.502 nan 8.290 nan 0.000 0.522 46 E N 1.285 121.540 120.200 0.091 0.000 2.360 46 E HA 0.468 4.818 4.350 -0.000 0.000 0.269 46 E C -0.030 176.476 176.600 -0.157 0.000 1.022 46 E CA 0.494 56.855 56.400 -0.064 0.000 0.887 46 E CB 1.043 30.776 29.700 0.055 0.000 0.990 46 E HN 0.225 nan 8.360 nan 0.000 0.426 47 T N 3.453 117.712 114.554 -0.492 0.000 2.824 47 T HA 0.578 4.928 4.350 -0.000 0.000 0.282 47 T C -0.552 173.738 174.700 -0.684 0.000 0.993 47 T CA -0.489 61.374 62.100 -0.395 0.000 0.967 47 T CB 0.324 69.058 68.868 -0.225 0.000 0.960 47 T HN 0.174 nan 8.240 nan 0.000 0.441 48 F N 1.601 121.526 119.950 -0.042 0.000 2.593 48 F HA 0.653 5.180 4.527 -0.000 0.000 0.320 48 F C 0.260 176.042 175.800 -0.031 0.000 1.060 48 F CA -1.091 56.892 58.000 -0.028 0.000 0.940 48 F CB 1.958 40.959 39.000 0.003 0.000 1.268 48 F HN 0.490 nan 8.300 nan 0.000 0.475 49 Q N -0.222 119.685 119.800 0.179 0.000 2.456 49 Q HA 0.819 5.159 4.340 -0.000 0.000 0.283 49 Q C -2.182 173.889 176.000 0.118 0.000 1.084 49 Q CA -1.130 54.729 55.803 0.093 0.000 0.801 49 Q CB 2.524 31.291 28.738 0.049 0.000 1.434 49 Q HN 0.422 nan 8.270 nan 0.000 0.419 50 V N 1.875 121.833 119.914 0.074 0.000 2.370 50 V HA 0.249 4.368 4.120 -0.000 0.000 0.283 50 V C -0.260 175.877 176.094 0.071 0.000 1.023 50 V CA -0.597 61.754 62.300 0.084 0.000 0.857 50 V CB 1.237 33.089 31.823 0.049 0.000 0.985 50 V HN 0.774 nan 8.190 nan 0.000 0.443 51 E N 2.547 122.815 120.200 0.114 0.000 2.408 51 E HA 0.238 4.588 4.350 -0.000 0.000 0.259 51 E C -0.485 176.166 176.600 0.085 0.000 1.110 51 E CA -0.462 56.005 56.400 0.111 0.000 0.929 51 E CB 1.074 30.878 29.700 0.173 0.000 0.971 51 E HN 0.470 nan 8.360 nan 0.000 0.438 52 V N 3.683 123.638 119.914 0.068 0.000 2.655 52 V HA 0.045 4.165 4.120 -0.000 0.000 0.300 52 V C -1.986 174.164 176.094 0.095 0.000 1.044 52 V CA -1.236 61.091 62.300 0.045 0.000 1.095 52 V CB 0.251 32.090 31.823 0.026 0.000 0.952 52 V HN 0.590 nan 8.190 nan 0.000 0.485 53 P HA 0.388 nan 4.420 nan 0.000 0.269 53 P C 0.288 177.682 177.300 0.157 0.000 1.209 53 P CA 0.585 63.715 63.100 0.050 0.000 0.776 53 P CB 0.728 32.403 31.700 -0.041 0.000 0.876 54 G N -0.158 108.837 108.800 0.326 0.000 2.570 54 G HA2 0.313 4.273 3.960 -0.000 0.000 0.310 54 G HA3 0.313 4.273 3.960 -0.000 0.000 0.310 54 G C 0.409 175.362 174.900 0.088 0.000 1.266 54 G CA -0.044 45.139 45.100 0.137 0.000 0.825 54 G HN 0.327 nan 8.290 nan 0.000 0.483 55 S N -0.411 115.285 115.700 -0.007 0.000 2.603 55 S HA -0.056 4.414 4.470 -0.000 0.000 0.220 55 S C 1.632 176.172 174.600 -0.100 0.000 0.967 55 S CA 1.374 59.555 58.200 -0.032 0.000 0.920 55 S CB 0.085 63.267 63.200 -0.031 0.000 0.773 55 S HN 0.706 nan 8.310 nan 0.000 0.529 56 Q N 0.888 120.553 119.800 -0.225 0.000 2.403 56 Q HA 0.122 4.461 4.340 -0.000 0.000 0.203 56 Q C -0.625 175.100 176.000 -0.459 0.000 0.932 56 Q CA 0.409 55.998 55.803 -0.356 0.000 0.945 56 Q CB -0.564 27.894 28.738 -0.466 0.000 1.045 56 Q HN 0.753 nan 8.270 nan 0.000 0.511 57 H N 0.789 119.809 119.070 -0.083 0.000 2.569 57 H HA 0.532 5.088 4.556 -0.000 0.000 0.357 57 H C 0.134 175.448 175.328 -0.023 0.000 1.153 57 H CA -0.945 55.069 56.048 -0.058 0.000 1.193 57 H CB 1.754 31.492 29.762 -0.040 0.000 1.602 57 H HN 0.207 nan 8.280 nan 0.000 0.523 58 I N -1.368 119.278 120.570 0.128 0.000 2.918 58 I HA 0.315 4.485 4.170 -0.000 0.000 0.316 58 I C 0.175 176.339 176.117 0.078 0.000 1.001 58 I CA -0.732 60.616 61.300 0.081 0.000 1.142 58 I CB 1.285 39.328 38.000 0.073 0.000 1.356 58 I HN 0.531 nan 8.210 nan 0.000 0.524 59 D N 1.566 121.998 120.400 0.054 0.000 2.126 59 D HA -0.239 4.401 4.640 -0.000 0.000 0.190 59 D C 2.246 178.569 176.300 0.037 0.000 1.001 59 D CA 2.613 56.637 54.000 0.040 0.000 0.841 59 D CB -0.183 40.636 40.800 0.031 0.000 0.949 59 D HN 0.781 nan 8.370 nan 0.000 0.446 60 S N 0.135 115.863 115.700 0.046 0.000 2.400 60 S HA -0.254 4.216 4.470 -0.000 0.000 0.232 60 S C 1.823 176.448 174.600 0.042 0.000 1.025 60 S CA 0.891 59.117 58.200 0.045 0.000 0.993 60 S CB -0.465 62.769 63.200 0.056 0.000 0.808 60 S HN 0.303 nan 8.310 nan 0.000 0.478 61 Q N 0.616 120.447 119.800 0.051 0.000 2.369 61 Q HA 0.042 4.382 4.340 -0.000 0.000 0.206 61 Q C 1.783 177.763 176.000 -0.032 0.000 0.963 61 Q CA 0.684 56.505 55.803 0.031 0.000 0.894 61 Q CB -0.079 28.699 28.738 0.067 0.000 0.965 61 Q HN 0.359 nan 8.270 nan 0.000 0.475 62 K N 1.334 121.717 120.400 -0.028 0.000 1.987 62 K HA -0.195 4.125 4.320 -0.000 0.000 0.216 62 K C 1.765 178.343 176.600 -0.036 0.000 1.051 62 K CA 1.735 57.994 56.287 -0.047 0.000 0.942 62 K CB -0.112 32.375 32.500 -0.020 0.000 0.722 62 K HN 0.098 nan 8.250 nan 0.000 0.444 63 K N 0.164 120.556 120.400 -0.013 0.000 2.097 63 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 63 K C 2.123 178.719 176.600 -0.007 0.000 1.049 63 K CA 1.348 57.630 56.287 -0.007 0.000 0.933 63 K CB -0.381 32.120 32.500 0.002 0.000 0.717 63 K HN 0.166 nan 8.250 nan 0.000 0.442 64 A N 1.499 124.317 122.820 -0.003 0.000 1.940 64 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 64 A C 2.209 179.789 177.584 -0.006 0.000 1.176 64 A CA 1.463 53.502 52.037 0.004 0.000 0.631 64 A CB -0.767 18.245 19.000 0.019 0.000 0.814 64 A HN 0.253 nan 8.150 nan 0.000 0.446 65 I N -0.442 120.106 120.570 -0.035 0.000 2.252 65 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 65 I C 2.384 178.488 176.117 -0.022 0.000 1.102 65 I CA 1.231 62.500 61.300 -0.051 0.000 1.385 65 I CB -0.375 37.543 38.000 -0.137 0.000 1.064 65 I HN 0.273 nan 8.210 nan 0.000 0.414 66 E N 0.656 120.845 120.200 -0.019 0.000 2.110 66 E HA -0.239 4.110 4.350 -0.000 0.000 0.193 66 E C 2.119 178.725 176.600 0.010 0.000 0.988 66 E CA 0.967 57.365 56.400 -0.003 0.000 0.804 66 E CB -0.402 29.296 29.700 -0.004 0.000 0.745 66 E HN 0.456 nan 8.360 nan 0.000 0.458 67 R N 0.343 120.849 120.500 0.008 0.000 2.070 67 R HA -0.150 4.190 4.340 -0.000 0.000 0.233 67 R C 2.366 178.679 176.300 0.022 0.000 1.137 67 R CA 1.806 57.914 56.100 0.014 0.000 0.945 67 R CB -0.274 30.032 30.300 0.011 0.000 0.845 67 R HN 0.048 nan 8.270 nan 0.000 0.430 68 M N 1.309 120.922 119.600 0.022 0.000 2.144 68 M HA -0.189 4.291 4.480 -0.000 0.000 0.260 68 M C 1.622 177.953 176.300 0.051 0.000 1.067 68 M CA 1.865 57.184 55.300 0.032 0.000 1.095 68 M CB -0.035 32.584 32.600 0.032 0.000 1.365 68 M HN 0.084 nan 8.290 nan 0.000 0.406 69 K N -0.592 119.840 120.400 0.053 0.000 2.155 69 K HA -0.116 4.204 4.320 -0.000 0.000 0.203 69 K C 1.528 178.186 176.600 0.097 0.000 1.052 69 K CA 1.275 57.613 56.287 0.085 0.000 0.948 69 K CB -0.202 32.337 32.500 0.066 0.000 0.728 69 K HN 0.364 nan 8.250 nan 0.000 0.448 70 D N 0.245 120.679 120.400 0.058 0.000 2.084 70 D HA -0.107 4.533 4.640 -0.000 0.000 0.196 70 D C 1.857 178.177 176.300 0.035 0.000 0.985 70 D CA 1.362 55.386 54.000 0.040 0.000 0.826 70 D CB -0.505 40.309 40.800 0.024 0.000 0.978 70 D HN 0.053 nan 8.370 nan 0.000 0.456 71 T N 1.332 115.908 114.554 0.036 0.000 2.665 71 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 71 T C 2.192 176.922 174.700 0.050 0.000 1.035 71 T CA 0.746 62.865 62.100 0.033 0.000 1.151 71 T CB -0.388 68.498 68.868 0.030 0.000 0.862 71 T HN 0.116 nan 8.240 nan 0.000 0.438 72 L N 0.588 121.862 121.223 0.085 0.000 2.046 72 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 72 L C 2.963 179.898 176.870 0.108 0.000 1.077 72 L CA 1.433 56.354 54.840 0.134 0.000 0.747 72 L CB -0.574 41.602 42.059 0.194 0.000 0.896 72 L HN 0.205 nan 8.230 nan 0.000 0.432 73 R N 0.452 120.969 120.500 0.029 0.000 2.075 73 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 73 R C 2.268 178.491 176.300 -0.129 0.000 1.126 73 R CA 1.471 57.405 56.100 -0.277 0.000 0.963 73 R CB -0.228 29.915 30.300 -0.260 0.000 0.858 73 R HN 0.246 nan 8.270 nan 0.000 0.435 74 I N 1.413 121.953 120.570 -0.050 0.000 2.439 74 I HA -0.152 4.018 4.170 -0.000 0.000 0.251 74 I C 1.415 177.517 176.117 -0.025 0.000 1.139 74 I CA 1.393 62.671 61.300 -0.036 0.000 1.438 74 I CB -0.738 37.249 38.000 -0.021 0.000 1.085 74 I HN 0.231 nan 8.210 nan 0.000 0.427 75 T N -0.059 114.497 114.554 0.005 0.000 2.812 75 T HA -0.211 4.139 4.350 -0.000 0.000 0.264 75 T C 1.752 176.445 174.700 -0.012 0.000 1.042 75 T CA 1.373 63.480 62.100 0.012 0.000 1.140 75 T CB -0.474 68.426 68.868 0.053 0.000 0.870 75 T HN 0.348 nan 8.240 nan 0.000 0.445 76 Y N 1.798 122.056 120.300 -0.069 0.000 2.097 76 Y HA -0.159 4.391 4.550 -0.000 0.000 0.282 76 Y C 2.007 177.852 175.900 -0.091 0.000 1.152 76 Y CA 1.113 59.162 58.100 -0.084 0.000 1.136 76 Y CB -0.535 37.830 38.460 -0.158 0.000 0.975 76 Y HN 0.008 nan 8.280 nan 0.000 0.498 77 L N 0.056 121.183 121.223 -0.160 0.000 2.079 77 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 77 L C 2.405 179.159 176.870 -0.193 0.000 1.081 77 L CA 2.555 57.293 54.840 -0.169 0.000 0.752 77 L CB -1.936 40.086 42.059 -0.062 0.000 0.896 77 L HN 0.531 nan 8.230 nan 0.000 0.433 78 T N -4.234 110.232 114.554 -0.147 0.000 3.129 78 T HA 0.077 4.427 4.350 -0.000 0.000 0.251 78 T C 0.720 175.344 174.700 -0.126 0.000 1.117 78 T CA -0.036 61.997 62.100 -0.112 0.000 1.034 78 T CB -0.191 68.636 68.868 -0.067 0.000 0.968 78 T HN 0.367 nan 8.240 nan 0.000 0.526 79 E N 0.734 120.816 120.200 -0.196 0.000 2.476 79 E HA -0.147 4.203 4.350 -0.000 0.000 0.251 79 E C -0.746 175.808 176.600 -0.077 0.000 1.130 79 E CA 0.350 56.651 56.400 -0.165 0.000 0.736 79 E CB -2.022 27.596 29.700 -0.137 0.000 1.298 79 E HN 0.498 nan 8.360 nan 0.000 0.400 80 T N 0.926 115.446 114.554 -0.056 0.000 2.851 80 T HA 0.170 4.520 4.350 -0.000 0.000 0.298 80 T C 0.310 175.018 174.700 0.013 0.000 0.977 80 T CA -0.262 61.827 62.100 -0.019 0.000 1.126 80 T CB 0.815 69.675 68.868 -0.014 0.000 0.916 80 T HN -0.004 nan 8.240 nan 0.000 0.529 81 K N 3.208 123.616 120.400 0.013 0.000 2.368 81 K HA 0.320 4.640 4.320 -0.000 0.000 0.282 81 K C -0.243 176.372 176.600 0.024 0.000 1.035 81 K CA -0.022 56.281 56.287 0.026 0.000 0.973 81 K CB 0.183 32.688 32.500 0.008 0.000 0.957 81 K HN 0.479 nan 8.250 nan 0.000 0.474 82 I N 2.798 123.390 120.570 0.036 0.000 2.392 82 I HA 0.104 4.274 4.170 -0.000 0.000 0.295 82 I C 0.760 176.845 176.117 -0.054 0.000 0.985 82 I CA -0.345 60.959 61.300 0.007 0.000 1.221 82 I CB 1.796 39.827 38.000 0.051 0.000 1.366 82 I HN 0.714 nan 8.210 nan 0.000 0.467 83 D N 4.583 124.950 120.400 -0.055 0.000 2.394 83 D HA 0.118 4.758 4.640 -0.000 0.000 0.237 83 D C 0.088 176.336 176.300 -0.087 0.000 1.028 83 D CA 1.421 55.383 54.000 -0.063 0.000 0.937 83 D CB 0.562 41.336 40.800 -0.042 0.000 1.072 83 D HN 0.399 nan 8.370 nan 0.000 0.457 84 K N -0.529 119.821 120.400 -0.082 0.000 2.443 84 K HA 0.612 4.932 4.320 -0.000 0.000 0.251 84 K C -1.086 175.447 176.600 -0.113 0.000 0.972 84 K CA -0.753 55.482 56.287 -0.088 0.000 0.833 84 K CB 2.714 35.179 32.500 -0.059 0.000 1.317 84 K HN -0.020 nan 8.250 nan 0.000 0.441 85 L N 1.160 122.307 121.223 -0.127 0.000 2.410 85 L HA 0.439 4.779 4.340 -0.000 0.000 0.270 85 L C -0.988 175.821 176.870 -0.100 0.000 0.983 85 L CA -1.028 53.704 54.840 -0.179 0.000 0.822 85 L CB 2.015 43.831 42.059 -0.406 0.000 1.285 85 L HN 0.718 nan 8.230 nan 0.000 0.409 86 c N 5.473 123.995 118.600 -0.129 0.000 2.255 86 c HA 0.777 5.347 4.570 -0.000 0.000 0.326 86 c C 0.095 174.064 174.090 -0.203 0.000 1.258 86 c CA -0.410 55.835 56.329 -0.140 0.000 1.676 86 c CB -0.061 42.340 42.510 -0.181 0.000 2.314 86 c HN 0.603 nan 8.230 nan 0.000 0.509 87 V N 4.303 124.155 119.914 -0.103 0.000 3.001 87 V HA 0.712 4.832 4.120 -0.000 0.000 0.314 87 V C -0.907 175.164 176.094 -0.039 0.000 1.099 87 V CA -0.879 61.388 62.300 -0.056 0.000 0.989 87 V CB 1.766 33.705 31.823 0.193 0.000 1.040 87 V HN 0.896 nan 8.190 nan 0.000 0.434 88 W N 3.500 124.856 121.300 0.094 0.000 2.332 88 W HA 0.351 5.011 4.660 -0.000 0.000 0.306 88 W C 0.511 177.096 176.519 0.110 0.000 1.149 88 W CA -0.218 57.173 57.345 0.077 0.000 1.271 88 W CB 1.318 30.801 29.460 0.038 0.000 1.243 88 W HN 1.015 nan 8.180 nan 0.000 0.459 89 N N 1.344 120.228 118.700 0.307 0.000 2.314 89 N HA -0.154 4.586 4.740 -0.000 0.000 0.200 89 N C 0.467 176.084 175.510 0.177 0.000 1.135 89 N CA 0.145 53.338 53.050 0.238 0.000 0.835 89 N CB -0.450 38.166 38.487 0.216 0.000 0.989 89 N HN 0.271 nan 8.380 nan 0.000 0.478 90 N N 0.098 118.906 118.700 0.180 0.000 2.276 90 N HA 0.031 4.771 4.740 -0.000 0.000 0.212 90 N C -0.507 175.043 175.510 0.067 0.000 1.127 90 N CA 0.051 53.163 53.050 0.104 0.000 0.834 90 N CB 0.313 38.850 38.487 0.083 0.000 1.014 90 N HN -0.028 nan 8.380 nan 0.000 0.491 91 K N -0.201 120.252 120.400 0.087 0.000 2.443 91 K HA 0.468 4.788 4.320 -0.000 0.000 0.251 91 K C -0.936 175.693 176.600 0.049 0.000 0.972 91 K CA -0.428 55.891 56.287 0.053 0.000 0.833 91 K CB 1.869 34.407 32.500 0.063 0.000 1.317 91 K HN -0.102 nan 8.250 nan 0.000 0.441 92 T N 2.880 117.445 114.554 0.019 0.000 2.890 92 T HA 0.423 4.772 4.350 -0.000 0.000 0.295 92 T C -2.390 172.300 174.700 -0.016 0.000 0.993 92 T CA -1.222 60.876 62.100 -0.003 0.000 0.979 92 T CB 1.610 70.472 68.868 -0.009 0.000 0.967 92 T HN 0.236 nan 8.240 nan 0.000 0.441 93 P HA 0.196 nan 4.420 nan 0.000 0.272 93 P C 0.118 177.412 177.300 -0.010 0.000 1.240 93 P CA -0.552 62.504 63.100 -0.074 0.000 0.791 93 P CB 0.426 32.058 31.700 -0.114 0.000 0.978 94 N N -0.337 118.345 118.700 -0.029 0.000 2.353 94 N HA 0.060 4.800 4.740 -0.000 0.000 0.248 94 N C -0.059 175.593 175.510 0.237 0.000 1.240 94 N CA 0.304 53.434 53.050 0.134 0.000 0.862 94 N CB 0.193 38.788 38.487 0.181 0.000 1.086 94 N HN 0.272 nan 8.380 nan 0.000 0.453 95 S N 1.930 117.804 115.700 0.291 0.000 2.480 95 S HA 0.341 4.811 4.470 -0.000 0.000 0.286 95 S C 0.020 174.822 174.600 0.336 0.000 1.180 95 S CA -0.789 57.608 58.200 0.330 0.000 1.075 95 S CB 0.323 63.751 63.200 0.381 0.000 0.996 95 S HN 0.292 nan 8.310 nan 0.000 0.487 96 I N 4.278 124.991 120.570 0.239 0.000 2.556 96 I HA 0.200 4.369 4.170 -0.000 0.000 0.284 96 I C 1.061 177.201 176.117 0.039 0.000 1.114 96 I CA -0.112 61.242 61.300 0.091 0.000 1.418 96 I CB 1.124 39.158 38.000 0.056 0.000 1.394 96 I HN 0.830 nan 8.210 nan 0.000 0.552 97 A N 5.174 127.856 122.820 -0.230 0.000 1.997 97 A HA 0.752 5.072 4.320 -0.000 0.000 0.198 97 A C 0.670 178.092 177.584 -0.270 0.000 1.449 97 A CA 0.589 52.343 52.037 -0.471 0.000 0.908 97 A CB 0.379 18.653 19.000 -1.209 0.000 0.984 97 A HN 0.737 nan 8.150 nan 0.000 0.487 98 A N -0.827 121.860 122.820 -0.221 0.000 2.594 98 A HA 0.711 5.031 4.320 -0.000 0.000 0.295 98 A C -1.283 176.236 177.584 -0.109 0.000 1.071 98 A CA -0.254 51.700 52.037 -0.138 0.000 0.685 98 A CB 0.822 19.739 19.000 -0.139 0.000 1.285 98 A HN 0.667 nan 8.150 nan 0.000 0.405 99 I N 0.799 121.327 120.570 -0.070 0.000 2.828 99 I HA 0.758 4.928 4.170 -0.000 0.000 0.302 99 I C -0.481 175.610 176.117 -0.043 0.000 1.101 99 I CA -0.402 60.863 61.300 -0.060 0.000 1.031 99 I CB 2.374 40.354 38.000 -0.034 0.000 1.231 99 I HN 0.949 nan 8.210 nan 0.000 0.427 100 S N 6.501 122.176 115.700 -0.043 0.000 2.548 100 S HA 0.726 5.196 4.470 -0.000 0.000 0.276 100 S C -1.054 173.530 174.600 -0.026 0.000 1.129 100 S CA -0.865 57.316 58.200 -0.032 0.000 0.931 100 S CB 1.753 64.933 63.200 -0.035 0.000 1.068 100 S HN 0.591 nan 8.310 nan 0.000 0.480 101 M N 2.520 122.109 119.600 -0.017 0.000 2.395 101 M HA 0.557 5.037 4.480 -0.000 0.000 0.307 101 M C -0.731 175.561 176.300 -0.013 0.000 1.091 101 M CA -0.421 54.872 55.300 -0.013 0.000 0.919 101 M CB 2.616 35.213 32.600 -0.005 0.000 1.662 101 M HN 0.803 nan 8.290 nan 0.000 0.440 102 K N 1.978 122.370 120.400 -0.014 0.000 2.443 102 K HA 0.445 4.765 4.320 -0.000 0.000 0.252 102 K C -1.091 175.502 176.600 -0.011 0.000 0.933 102 K CA -0.526 55.753 56.287 -0.013 0.000 0.792 102 K CB 1.868 34.358 32.500 -0.016 0.000 1.185 102 K HN 0.763 nan 8.250 nan 0.000 0.425 103 N N 0.000 118.694 118.700 -0.010 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 103 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667