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 3lo3_1_S DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.611 174.600 0.018 0.000 1.055 -1 S CA 0.000 58.210 58.200 0.017 0.000 1.107 -1 S CB 0.000 63.212 63.200 0.021 0.000 0.593 0 N N 0.900 119.611 118.700 0.019 0.000 2.447 0 N HA 0.617 5.357 4.740 0.001 0.000 0.271 0 N C -0.367 175.159 175.510 0.027 0.000 1.226 0 N CA -0.755 52.307 53.050 0.021 0.000 0.980 0 N CB 0.780 39.278 38.487 0.018 0.000 1.206 0 N HN 0.644 nan 8.380 nan 0.000 0.558 1 A N 0.494 123.331 122.820 0.028 0.000 3.016 1 A HA 0.310 4.630 4.320 0.001 0.000 0.303 1 A C -0.026 177.578 177.584 0.032 0.000 1.507 1 A CA -0.675 51.384 52.037 0.037 0.000 1.196 1 A CB -1.241 17.780 19.000 0.034 0.000 1.169 1 A HN 0.619 nan 8.150 nan 0.000 0.544 2 T N 1.945 116.515 114.554 0.028 0.000 2.933 2 T HA 0.351 4.701 4.350 0.001 0.000 0.306 2 T C 0.633 175.291 174.700 -0.070 0.000 1.045 2 T CA 1.124 63.194 62.100 -0.051 0.000 1.143 2 T CB 0.553 69.393 68.868 -0.046 0.000 1.003 2 T HN 0.920 nan 8.240 nan 0.000 0.540 3 A N 2.979 125.682 122.820 -0.195 0.000 2.354 3 A HA 0.814 5.134 4.320 0.001 0.000 0.321 3 A C -1.471 175.919 177.584 -0.324 0.000 1.125 3 A CA -0.818 51.165 52.037 -0.090 0.000 0.799 3 A CB 1.140 20.152 19.000 0.020 0.000 1.293 3 A HN 0.810 nan 8.150 nan 0.000 0.452 4 Y N -0.377 120.011 120.300 0.146 0.000 2.457 4 Y HA 0.569 5.120 4.550 0.001 0.000 0.343 4 Y C -0.346 175.638 175.900 0.140 0.000 0.994 4 Y CA -0.419 57.770 58.100 0.148 0.000 1.031 4 Y CB 2.095 40.597 38.460 0.069 0.000 1.246 4 Y HN 0.513 nan 8.280 nan 0.000 0.449 5 I N 4.551 125.306 120.570 0.309 0.000 2.354 5 I HA 0.421 4.591 4.170 0.001 0.000 0.292 5 I C -0.740 175.458 176.117 0.136 0.000 0.989 5 I CA -0.489 60.944 61.300 0.222 0.000 1.188 5 I CB 1.182 39.353 38.000 0.285 0.000 1.342 5 I HN 0.449 nan 8.210 nan 0.000 0.457 6 I N 7.096 127.709 120.570 0.071 0.000 2.377 6 I HA 0.406 4.576 4.170 0.001 0.000 0.293 6 I C -0.434 175.613 176.117 -0.116 0.000 0.987 6 I CA -0.831 60.468 61.300 -0.002 0.000 1.185 6 I CB 1.942 39.955 38.000 0.021 0.000 1.341 6 I HN 0.264 nan 8.210 nan 0.000 0.455 7 V N 5.177 124.965 119.914 -0.210 0.000 2.604 7 V HA 0.880 5.000 4.120 0.001 0.000 0.305 7 V C -0.174 175.813 176.094 -0.178 0.000 1.043 7 V CA -0.140 61.932 62.300 -0.381 0.000 0.888 7 V CB 1.687 33.003 31.823 -0.845 0.000 0.995 7 V HN 0.802 nan 8.190 nan 0.000 0.429 8 G N 6.255 114.944 108.800 -0.186 0.000 2.417 8 G HA2 0.678 4.639 3.960 0.001 0.000 0.320 8 G HA3 0.678 4.639 3.960 0.001 0.000 0.320 8 G C -1.162 173.308 174.900 -0.716 0.000 1.204 8 G CA -0.511 44.493 45.100 -0.160 0.000 0.923 8 G HN 1.450 nan 8.290 nan 0.000 0.466 9 L N -0.334 120.658 121.223 -0.384 0.000 2.393 9 L HA 0.958 5.299 4.340 0.001 0.000 0.260 9 L C -0.435 176.489 176.870 0.090 0.000 1.002 9 L CA -0.904 53.799 54.840 -0.228 0.000 0.818 9 L CB 2.164 44.190 42.059 -0.056 0.000 1.369 9 L HN 0.220 nan 8.230 nan 0.000 0.412 10 T N 1.463 116.130 114.554 0.188 0.000 2.965 10 T HA 0.529 4.879 4.350 0.001 0.000 0.306 10 T C -2.770 171.992 174.700 0.103 0.000 0.991 10 T CA -0.848 61.359 62.100 0.177 0.000 1.001 10 T CB 1.593 70.576 68.868 0.191 0.000 0.984 10 T HN 0.501 nan 8.240 nan 0.000 0.446 11 P HA 0.232 nan 4.420 nan 0.000 0.268 11 P C 0.230 177.558 177.300 0.047 0.000 1.204 11 P CA -0.137 63.000 63.100 0.063 0.000 0.768 11 P CB 1.080 32.817 31.700 0.061 0.000 0.842 12 K N 1.152 121.574 120.400 0.038 0.000 4.399 12 K HA 0.150 4.470 4.320 0.001 0.000 0.226 12 K C 0.127 176.742 176.600 0.024 0.000 1.205 12 K CA -0.377 55.925 56.287 0.026 0.000 1.822 12 K CB -0.405 32.105 32.500 0.017 0.000 2.605 12 K HN 0.348 nan 8.250 nan 0.000 0.531 13 D N 1.235 121.647 120.400 0.020 0.000 2.346 13 D HA 0.108 4.749 4.640 0.001 0.000 0.260 13 D C 0.617 176.935 176.300 0.030 0.000 1.252 13 D CA 0.096 54.108 54.000 0.020 0.000 0.895 13 D CB 1.507 42.315 40.800 0.013 0.000 1.097 13 D HN 0.444 nan 8.370 nan 0.000 0.489 14 A N 4.761 127.599 122.820 0.031 0.000 1.883 14 A HA -0.255 4.066 4.320 0.001 0.000 0.217 14 A C 1.879 179.488 177.584 0.043 0.000 1.186 14 A CA 2.014 54.073 52.037 0.038 0.000 0.624 14 A CB -0.531 18.488 19.000 0.032 0.000 0.822 14 A HN 0.797 nan 8.150 nan 0.000 0.444 15 E N -1.022 119.198 120.200 0.035 0.000 2.152 15 E HA -0.135 4.216 4.350 0.001 0.000 0.192 15 E C 1.603 178.230 176.600 0.045 0.000 0.983 15 E CA 0.920 57.342 56.400 0.036 0.000 0.818 15 E CB -0.167 29.548 29.700 0.026 0.000 0.758 15 E HN 0.291 nan 8.360 nan 0.000 0.467 16 K N 0.979 121.404 120.400 0.041 0.000 2.211 16 K HA 0.004 4.324 4.320 0.001 0.000 0.203 16 K C 2.118 178.769 176.600 0.084 0.000 1.050 16 K CA 0.518 56.833 56.287 0.046 0.000 0.945 16 K CB -0.323 32.190 32.500 0.021 0.000 0.732 16 K HN 0.276 nan 8.250 nan 0.000 0.451 17 L N 1.101 122.376 121.223 0.087 0.000 2.109 17 L HA -0.199 4.142 4.340 0.001 0.000 0.207 17 L C 2.666 179.642 176.870 0.177 0.000 1.086 17 L CA 1.343 56.266 54.840 0.137 0.000 0.760 17 L CB -0.134 41.988 42.059 0.106 0.000 0.910 17 L HN 0.268 nan 8.230 nan 0.000 0.437 18 Q N -0.523 119.344 119.800 0.112 0.000 2.083 18 Q HA -0.238 4.103 4.340 0.001 0.000 0.198 18 Q C 2.035 178.085 176.000 0.083 0.000 0.969 18 Q CA 1.450 57.305 55.803 0.087 0.000 0.838 18 Q CB -0.046 28.727 28.738 0.057 0.000 0.900 18 Q HN 0.533 nan 8.270 nan 0.000 0.436 19 Q N -0.478 119.374 119.800 0.086 0.000 2.030 19 Q HA -0.241 4.099 4.340 0.001 0.000 0.204 19 Q C 1.984 178.042 176.000 0.097 0.000 0.986 19 Q CA 1.839 57.686 55.803 0.073 0.000 0.843 19 Q CB -0.475 28.301 28.738 0.063 0.000 0.904 19 Q HN 0.505 nan 8.270 nan 0.000 0.420 20 Y N 1.189 121.498 120.300 0.015 0.000 2.081 20 Y HA -0.231 4.320 4.550 0.001 0.000 0.280 20 Y C 2.251 178.189 175.900 0.063 0.000 1.163 20 Y CA 1.861 59.974 58.100 0.021 0.000 1.135 20 Y CB -0.938 37.538 38.460 0.027 0.000 0.970 20 Y HN 0.086 nan 8.280 nan 0.000 0.498 21 G N 0.005 108.789 108.800 -0.026 0.000 2.513 21 G HA2 -0.358 3.603 3.960 0.001 0.000 0.219 21 G HA3 -0.358 3.603 3.960 0.001 0.000 0.219 21 G C 1.820 176.649 174.900 -0.118 0.000 1.160 21 G CA 1.511 46.544 45.100 -0.112 0.000 0.767 21 G HN 0.692 nan 8.290 nan 0.000 0.571 22 A N 0.090 122.879 122.820 -0.051 0.000 1.969 22 A HA 0.070 4.391 4.320 0.001 0.000 0.218 22 A C 2.438 179.999 177.584 -0.038 0.000 1.169 22 A CA 1.262 53.281 52.037 -0.029 0.000 0.635 22 A CB -0.197 18.801 19.000 -0.004 0.000 0.810 22 A HN 0.318 nan 8.150 nan 0.000 0.445 23 R N -0.251 120.211 120.500 -0.064 0.000 2.246 23 R HA -0.006 4.335 4.340 0.001 0.000 0.199 23 R C 2.036 178.329 176.300 -0.011 0.000 0.984 23 R CA 1.209 57.289 56.100 -0.034 0.000 1.015 23 R CB -0.448 29.837 30.300 -0.025 0.000 0.930 23 R HN 0.592 nan 8.270 nan 0.000 0.475 24 V N -1.201 118.667 119.914 -0.076 0.000 2.270 24 V HA -0.093 4.028 4.120 0.001 0.000 0.245 24 V C 2.457 178.641 176.094 0.150 0.000 1.043 24 V CA 1.517 63.865 62.300 0.079 0.000 1.014 24 V CB -1.319 30.507 31.823 0.006 0.000 0.645 24 V HN 0.155 nan 8.190 nan 0.000 0.447 25 A N 2.028 124.879 122.820 0.051 0.000 1.900 25 A HA -0.368 3.953 4.320 0.001 0.000 0.225 25 A C 2.596 180.224 177.584 0.073 0.000 1.414 25 A CA 4.164 56.222 52.037 0.035 0.000 0.702 25 A CB -1.635 17.369 19.000 0.006 0.000 0.845 25 A HN 1.201 nan 8.150 nan 0.000 0.478 26 S N -1.076 114.674 115.700 0.084 0.000 2.481 26 S HA -0.109 4.362 4.470 0.001 0.000 0.231 26 S C 1.774 176.479 174.600 0.175 0.000 0.996 26 S CA 1.752 60.009 58.200 0.096 0.000 0.942 26 S CB -1.225 62.016 63.200 0.067 0.000 0.768 26 S HN 1.013 nan 8.310 nan 0.000 0.520 27 T N 0.431 115.147 114.554 0.270 0.000 2.995 27 T HA 0.165 4.516 4.350 0.001 0.000 0.269 27 T C 1.699 176.775 174.700 0.626 0.000 1.091 27 T CA 0.636 63.004 62.100 0.446 0.000 1.128 27 T CB -0.642 68.553 68.868 0.545 0.000 0.891 27 T HN 0.406 nan 8.240 nan 0.000 0.492 28 L N 0.607 122.060 121.223 0.384 0.000 2.179 28 L HA 0.170 4.511 4.340 0.001 0.000 0.208 28 L C 3.318 180.281 176.870 0.155 0.000 1.096 28 L CA 0.748 55.667 54.840 0.131 0.000 0.779 28 L CB -0.870 41.091 42.059 -0.163 0.000 0.922 28 L HN 0.368 nan 8.230 nan 0.000 0.443 29 A N 1.611 124.499 122.820 0.113 0.000 1.870 29 A HA -0.310 4.011 4.320 0.001 0.000 0.219 29 A C 2.290 179.900 177.584 0.044 0.000 1.224 29 A CA 2.662 54.731 52.037 0.053 0.000 0.650 29 A CB -0.687 18.338 19.000 0.042 0.000 0.836 29 A HN 0.452 nan 8.150 nan 0.000 0.454 30 K N -1.224 119.190 120.400 0.024 0.000 2.089 30 K HA -0.230 4.091 4.320 0.001 0.000 0.210 30 K C 1.324 177.785 176.600 -0.232 0.000 1.048 30 K CA 2.057 58.241 56.287 -0.172 0.000 0.926 30 K CB -0.738 31.549 32.500 -0.354 0.000 0.714 30 K HN 0.627 nan 8.250 nan 0.000 0.448 31 Y N 1.627 122.039 120.300 0.186 0.000 2.495 31 Y HA 0.151 4.701 4.550 0.001 0.000 0.293 31 Y C 0.445 176.468 175.900 0.205 0.000 1.186 31 Y CA -0.185 58.059 58.100 0.241 0.000 1.266 31 Y CB 0.139 38.834 38.460 0.391 0.000 1.101 31 Y HN 0.025 nan 8.280 nan 0.000 0.517 32 S N -0.104 115.683 115.700 0.146 0.000 3.477 32 S HA -0.196 4.275 4.470 0.001 0.000 0.357 32 S C 0.924 175.449 174.600 -0.124 0.000 1.083 32 S CA 0.397 58.613 58.200 0.027 0.000 1.042 32 S CB -1.495 61.731 63.200 0.042 0.000 0.911 32 S HN 0.751 nan 8.310 nan 0.000 0.490 33 G N 0.112 108.745 108.800 -0.278 0.000 2.444 33 G HA2 0.557 4.518 3.960 0.001 0.000 0.268 33 G HA3 0.557 4.518 3.960 0.001 0.000 0.268 33 G C -0.366 174.169 174.900 -0.608 0.000 1.203 33 G CA -0.574 43.942 45.100 -0.974 0.000 0.835 33 G HN 0.409 nan 8.290 nan 0.000 0.543 34 E N -0.210 119.613 120.200 -0.629 0.000 2.367 34 E HA 0.399 4.750 4.350 0.001 0.000 0.273 34 E C -1.044 175.368 176.600 -0.314 0.000 0.903 34 E CA -0.881 55.307 56.400 -0.354 0.000 0.764 34 E CB 2.595 32.149 29.700 -0.242 0.000 1.252 34 E HN 0.239 nan 8.360 nan 0.000 0.446 35 V N 3.238 123.033 119.914 -0.198 0.000 2.389 35 V HA -0.001 4.119 4.120 0.001 0.000 0.264 35 V C 0.606 176.646 176.094 -0.090 0.000 1.049 35 V CA -0.009 62.209 62.300 -0.136 0.000 0.932 35 V CB 0.677 32.446 31.823 -0.090 0.000 1.011 35 V HN 0.663 nan 8.190 nan 0.000 0.475 36 L N 6.995 128.179 121.223 -0.064 0.000 2.023 36 L HA 0.092 4.433 4.340 0.001 0.000 0.205 36 L C 0.708 177.564 176.870 -0.023 0.000 1.073 36 L CA 1.972 56.799 54.840 -0.023 0.000 0.745 36 L CB 0.244 42.324 42.059 0.035 0.000 0.900 36 L HN 0.554 nan 8.230 nan 0.000 0.435 37 V N -3.412 116.488 119.914 -0.023 0.000 3.159 37 V HA 0.561 4.681 4.120 0.001 0.000 0.308 37 V C -0.903 175.180 176.094 -0.019 0.000 1.190 37 V CA -1.239 61.048 62.300 -0.022 0.000 1.037 37 V CB 1.949 33.757 31.823 -0.025 0.000 1.060 37 V HN 0.057 nan 8.190 nan 0.000 0.437 38 K N 0.380 120.773 120.400 -0.012 0.000 2.535 38 K HA 0.799 5.119 4.320 0.001 0.000 0.251 38 K C -0.458 176.144 176.600 0.002 0.000 0.942 38 K CA -0.303 55.983 56.287 -0.001 0.000 0.798 38 K CB 2.438 34.940 32.500 0.004 0.000 1.267 38 K HN 1.404 nan 8.250 nan 0.000 0.434 39 G N 0.519 109.325 108.800 0.010 0.000 2.387 39 G HA2 0.233 4.193 3.960 0.001 0.000 0.294 39 G HA3 0.233 4.193 3.960 0.001 0.000 0.294 39 G C -1.422 173.494 174.900 0.027 0.000 1.509 39 G CA -0.580 44.528 45.100 0.013 0.000 0.806 39 G HN 0.336 nan 8.290 nan 0.000 0.546 40 S N -1.354 114.364 115.700 0.029 0.000 2.610 40 S HA 0.603 5.074 4.470 0.001 0.000 0.273 40 S C 0.302 174.924 174.600 0.036 0.000 1.274 40 S CA -0.418 57.809 58.200 0.045 0.000 1.023 40 S CB 1.446 64.670 63.200 0.041 0.000 0.962 40 S HN 0.636 nan 8.310 nan 0.000 0.523 41 V N 3.037 122.987 119.914 0.060 0.000 2.439 41 V HA 0.342 4.463 4.120 0.001 0.000 0.282 41 V C 0.244 176.358 176.094 0.034 0.000 1.039 41 V CA -0.418 61.905 62.300 0.037 0.000 0.913 41 V CB 1.384 33.256 31.823 0.082 0.000 0.983 41 V HN 0.837 nan 8.190 nan 0.000 0.460 42 E N 3.545 123.747 120.200 0.004 0.000 2.151 42 E HA 0.382 4.732 4.350 0.001 0.000 0.275 42 E C -0.719 175.876 176.600 -0.008 0.000 0.936 42 E CA -0.801 55.603 56.400 0.006 0.000 0.777 42 E CB 1.408 31.109 29.700 0.002 0.000 1.108 42 E HN 0.647 nan 8.360 nan 0.000 0.401 43 Q N 4.208 124.014 119.800 0.010 0.000 2.294 43 Q HA 0.184 4.524 4.340 0.001 0.000 0.257 43 Q C 0.012 176.019 176.000 0.012 0.000 0.955 43 Q CA 0.184 55.989 55.803 0.005 0.000 0.936 43 Q CB 1.126 29.885 28.738 0.034 0.000 1.188 43 Q HN 0.796 nan 8.270 nan 0.000 0.420 44 L N 2.487 123.717 121.223 0.012 0.000 2.249 44 L HA 0.204 4.545 4.340 0.001 0.000 0.207 44 L C 0.657 177.595 176.870 0.114 0.000 1.090 44 L CA 0.275 55.140 54.840 0.041 0.000 0.802 44 L CB 0.200 42.272 42.059 0.022 0.000 0.947 44 L HN 0.677 nan 8.230 nan 0.000 0.453 45 H N -1.177 117.884 119.070 -0.014 0.000 3.085 45 H HA 0.356 4.912 4.556 0.000 0.000 0.356 45 H C -0.022 175.313 175.328 0.011 0.000 1.178 45 H CA 0.176 56.223 56.048 -0.003 0.000 1.214 45 H CB 1.690 31.447 29.762 -0.008 0.000 1.881 45 H HN 0.167 nan 8.280 nan 0.000 0.538 46 G N 3.650 112.042 108.800 -0.679 0.000 2.552 46 G HA2 -0.242 3.718 3.960 0.001 0.000 0.265 46 G HA3 -0.242 3.718 3.960 0.001 0.000 0.265 46 G C -0.719 174.088 174.900 -0.156 0.000 1.234 46 G CA 0.393 45.200 45.100 -0.489 0.000 0.944 46 G HN 0.910 nan 8.290 nan 0.000 0.568 47 K N -1.610 118.756 120.400 -0.058 0.000 2.482 47 K HA 0.803 5.123 4.320 0.001 0.000 0.257 47 K C -1.693 175.007 176.600 0.166 0.000 0.969 47 K CA -1.066 55.241 56.287 0.034 0.000 0.842 47 K CB 2.711 35.209 32.500 -0.003 0.000 1.359 47 K HN 1.242 nan 8.250 nan 0.000 0.441 48 F N 2.238 122.169 119.950 -0.030 0.000 2.623 48 F HA 0.149 4.676 4.527 0.000 0.000 0.323 48 F C 0.308 176.087 175.800 -0.035 0.000 1.158 48 F CA -0.715 57.282 58.000 -0.006 0.000 1.030 48 F CB 2.018 41.030 39.000 0.021 0.000 1.280 48 F HN 0.838 nan 8.300 nan 0.000 0.474 49 E N 3.580 123.440 120.200 -0.567 0.000 2.482 49 E HA 0.000 4.351 4.350 0.001 0.000 0.196 49 E C -0.467 175.718 176.600 -0.692 0.000 1.047 49 E CA 0.653 56.726 56.400 -0.546 0.000 0.869 49 E CB -0.041 29.329 29.700 -0.550 0.000 0.836 49 E HN 0.525 nan 8.360 nan 0.000 0.520 50 H N 0.989 119.688 119.070 -0.618 0.000 2.676 50 H HA 0.296 4.853 4.556 0.001 0.000 0.352 50 H C 0.841 176.185 175.328 0.026 0.000 1.193 50 H CA -0.492 55.371 56.048 -0.308 0.000 1.243 50 H CB 1.718 31.245 29.762 -0.393 0.000 1.751 50 H HN 0.042 nan 8.280 nan 0.000 0.567 51 K N -0.316 120.220 120.400 0.226 0.000 2.360 51 K HA 0.538 4.859 4.320 0.001 0.000 0.196 51 K C 0.344 177.066 176.600 0.202 0.000 1.049 51 K CA -0.078 56.326 56.287 0.196 0.000 1.049 51 K CB 1.470 34.038 32.500 0.113 0.000 0.881 51 K HN 0.349 nan 8.250 nan 0.000 0.542 52 A N 1.121 124.075 122.820 0.223 0.000 2.567 52 A HA 0.588 4.908 4.320 0.001 0.000 0.289 52 A C -1.620 176.060 177.584 0.160 0.000 1.177 52 A CA -0.772 51.361 52.037 0.159 0.000 0.694 52 A CB 1.538 20.596 19.000 0.096 0.000 1.292 52 A HN 0.071 nan 8.150 nan 0.000 0.425 53 Q N -0.370 119.478 119.800 0.079 0.000 2.377 53 Q HA 0.591 4.931 4.340 0.001 0.000 0.279 53 Q C -1.727 174.271 176.000 -0.002 0.000 1.049 53 Q CA -0.683 55.143 55.803 0.038 0.000 0.825 53 Q CB 2.506 31.250 28.738 0.010 0.000 1.401 53 Q HN 0.542 nan 8.270 nan 0.000 0.404 54 V N 2.357 122.251 119.914 -0.034 0.000 2.735 54 V HA 0.583 4.704 4.120 0.001 0.000 0.310 54 V C -0.577 175.492 176.094 -0.041 0.000 1.061 54 V CA -0.666 61.614 62.300 -0.034 0.000 0.913 54 V CB 2.265 34.071 31.823 -0.029 0.000 1.005 54 V HN 0.636 nan 8.190 nan 0.000 0.428 55 I N 4.939 125.496 120.570 -0.022 0.000 2.420 55 I HA 0.347 4.518 4.170 0.001 0.000 0.282 55 I C -1.104 175.023 176.117 0.018 0.000 1.019 55 I CA -0.564 60.743 61.300 0.012 0.000 1.130 55 I CB 1.517 39.526 38.000 0.014 0.000 1.262 55 I HN 0.272 nan 8.210 nan 0.000 0.454 56 L N 6.042 127.278 121.223 0.021 0.000 2.375 56 L HA 0.443 4.784 4.340 0.001 0.000 0.271 56 L C 0.179 177.014 176.870 -0.058 0.000 1.107 56 L CA -0.181 54.601 54.840 -0.097 0.000 0.806 56 L CB 0.911 42.891 42.059 -0.131 0.000 1.146 56 L HN 0.583 nan 8.230 nan 0.000 0.447 57 E N 1.878 121.852 120.200 -0.377 0.000 2.234 57 E HA 0.586 4.936 4.350 0.001 0.000 0.266 57 E C -1.753 174.415 176.600 -0.721 0.000 0.877 57 E CA -0.399 55.721 56.400 -0.468 0.000 0.758 57 E CB 1.193 30.734 29.700 -0.265 0.000 1.170 57 E HN 0.336 nan 8.360 nan 0.000 0.415 58 F N 3.108 122.831 119.950 -0.379 0.000 2.603 58 F HA 0.391 4.918 4.527 0.001 0.000 0.317 58 F C -1.793 173.889 175.800 -0.196 0.000 1.066 58 F CA -1.988 55.882 58.000 -0.217 0.000 0.941 58 F CB 1.981 40.899 39.000 -0.136 0.000 1.291 58 F HN 0.381 nan 8.300 nan 0.000 0.472 59 P HA 0.025 nan 4.420 nan 0.000 0.229 59 P C -0.448 176.883 177.300 0.052 0.000 1.160 59 P CA 0.740 63.863 63.100 0.039 0.000 0.777 59 P CB 0.328 32.059 31.700 0.051 0.000 0.814 60 S N -2.624 113.128 115.700 0.087 0.000 2.565 60 S HA 0.370 4.841 4.470 0.001 0.000 0.269 60 S C 0.670 175.294 174.600 0.041 0.000 1.153 60 S CA -0.922 57.312 58.200 0.056 0.000 0.835 60 S CB 1.576 64.811 63.200 0.057 0.000 1.122 60 S HN -0.148 nan 8.310 nan 0.000 0.462 61 R N 0.811 121.325 120.500 0.022 0.000 2.127 61 R HA -0.102 4.239 4.340 0.001 0.000 0.238 61 R C 1.508 177.815 176.300 0.012 0.000 1.134 61 R CA 2.159 58.264 56.100 0.008 0.000 0.975 61 R CB -0.398 29.905 30.300 0.004 0.000 0.865 61 R HN 0.876 nan 8.270 nan 0.000 0.447 62 E N 0.142 120.358 120.200 0.026 0.000 2.077 62 E HA -0.177 4.173 4.350 0.001 0.000 0.193 62 E C 1.613 178.270 176.600 0.095 0.000 0.989 62 E CA 1.374 57.810 56.400 0.061 0.000 0.800 62 E CB -0.027 29.709 29.700 0.061 0.000 0.746 62 E HN 0.397 nan 8.360 nan 0.000 0.452 63 D N 0.586 121.032 120.400 0.077 0.000 2.097 63 D HA -0.111 4.530 4.640 0.001 0.000 0.197 63 D C 2.024 178.163 176.300 -0.268 0.000 0.984 63 D CA 1.259 55.326 54.000 0.112 0.000 0.826 63 D CB -0.222 40.736 40.800 0.263 0.000 0.973 63 D HN 0.152 nan 8.370 nan 0.000 0.460 64 A N 0.195 122.660 122.820 -0.593 0.000 1.948 64 A HA -0.241 4.080 4.320 0.001 0.000 0.220 64 A C 2.121 179.464 177.584 -0.402 0.000 1.177 64 A CA 1.404 52.732 52.037 -1.182 0.000 0.636 64 A CB -0.859 17.764 19.000 -0.629 0.000 0.815 64 A HN 0.378 nan 8.150 nan 0.000 0.449 65 Y N 0.514 120.679 120.300 -0.226 0.000 2.301 65 Y HA -0.060 4.490 4.550 0.001 0.000 0.295 65 Y C 2.238 178.152 175.900 0.024 0.000 1.119 65 Y CA 1.416 59.498 58.100 -0.029 0.000 1.162 65 Y CB -0.075 38.386 38.460 0.002 0.000 1.046 65 Y HN 0.291 nan 8.280 nan 0.000 0.538 66 N N 0.174 118.900 118.700 0.043 0.000 2.043 66 N HA -0.261 4.480 4.740 0.001 0.000 0.193 66 N C 1.555 176.729 175.510 -0.560 0.000 1.037 66 N CA 1.757 54.732 53.050 -0.126 0.000 0.851 66 N CB -1.322 37.182 38.487 0.027 0.000 1.027 66 N HN 0.648 nan 8.380 nan 0.000 0.422 67 W N 1.346 121.992 121.300 -1.090 0.000 2.304 67 W HA -0.278 4.382 4.660 0.001 0.000 0.315 67 W C 2.317 178.511 176.519 -0.541 0.000 1.233 67 W CA 1.514 58.209 57.345 -1.083 0.000 1.261 67 W CB -1.014 28.108 29.460 -0.564 0.000 1.150 67 W HN 0.163 nan 8.180 nan 0.000 0.494 68 Y N 0.121 119.975 120.300 -0.743 0.000 2.224 68 Y HA -0.229 4.322 4.550 0.001 0.000 0.289 68 Y C 1.812 177.189 175.900 -0.871 0.000 1.146 68 Y CA 2.591 60.039 58.100 -1.087 0.000 1.182 68 Y CB -0.754 37.244 38.460 -0.770 0.000 0.983 68 Y HN 0.066 nan 8.280 nan 0.000 0.524 69 H N -0.794 118.005 119.070 -0.452 0.000 2.519 69 H HA 0.228 4.784 4.556 0.001 0.000 0.289 69 H C 0.416 175.592 175.328 -0.253 0.000 1.040 69 H CA 0.179 56.026 56.048 -0.334 0.000 1.165 69 H CB -0.068 29.511 29.762 -0.304 0.000 1.462 69 H HN 0.092 nan 8.280 nan 0.000 0.555 70 S N 0.057 115.619 115.700 -0.231 0.000 2.610 70 S HA 0.019 4.489 4.470 0.001 0.000 0.273 70 S C 1.365 175.912 174.600 -0.088 0.000 1.274 70 S CA -0.786 57.367 58.200 -0.078 0.000 1.023 70 S CB 1.567 64.785 63.200 0.030 0.000 0.962 70 S HN 0.614 nan 8.310 nan 0.000 0.523 71 E N 1.113 121.299 120.200 -0.022 0.000 2.204 71 E HA -0.214 4.137 4.350 0.001 0.000 0.195 71 E C 0.925 177.491 176.600 -0.057 0.000 0.990 71 E CA 1.218 57.591 56.400 -0.045 0.000 0.821 71 E CB -0.319 29.372 29.700 -0.015 0.000 0.750 71 E HN 0.744 nan 8.360 nan 0.000 0.477 72 E N 0.829 121.023 120.200 -0.011 0.000 2.015 72 E HA -0.177 4.173 4.350 0.001 0.000 0.191 72 E C 1.762 178.320 176.600 -0.069 0.000 0.991 72 E CA 1.280 57.679 56.400 -0.001 0.000 0.802 72 E CB -0.540 29.212 29.700 0.086 0.000 0.759 72 E HN 0.371 nan 8.360 nan 0.000 0.447 73 Y N 1.491 121.647 120.300 -0.240 0.000 2.224 73 Y HA -0.220 4.330 4.550 0.001 0.000 0.289 73 Y C 2.082 177.732 175.900 -0.416 0.000 1.146 73 Y CA 1.426 59.282 58.100 -0.407 0.000 1.182 73 Y CB 0.126 38.018 38.460 -0.946 0.000 0.983 73 Y HN -0.002 nan 8.280 nan 0.000 0.524 74 Q N 0.016 119.587 119.800 -0.381 0.000 2.124 74 Q HA -0.161 4.179 4.340 0.001 0.000 0.202 74 Q C 2.484 178.277 176.000 -0.344 0.000 0.977 74 Q CA 1.379 56.947 55.803 -0.392 0.000 0.850 74 Q CB -0.767 27.822 28.738 -0.248 0.000 0.901 74 Q HN 0.602 nan 8.270 nan 0.000 0.429 75 A N 0.345 123.015 122.820 -0.250 0.000 2.186 75 A HA -0.099 4.221 4.320 0.001 0.000 0.219 75 A C 1.902 179.366 177.584 -0.201 0.000 1.159 75 A CA 0.872 52.802 52.037 -0.179 0.000 0.680 75 A CB -0.391 18.541 19.000 -0.112 0.000 0.787 75 A HN 0.318 nan 8.150 nan 0.000 0.467 76 L N -0.759 120.273 121.223 -0.320 0.000 2.590 76 L HA 0.112 4.453 4.340 0.001 0.000 0.227 76 L C 1.841 178.528 176.870 -0.304 0.000 1.099 76 L CA -0.247 54.445 54.840 -0.247 0.000 0.872 76 L CB -0.188 41.744 42.059 -0.211 0.000 1.088 76 L HN 0.253 nan 8.230 nan 0.000 0.479 77 I N 0.206 120.515 120.570 -0.434 0.000 2.118 77 I HA -0.305 3.865 4.170 0.001 0.000 0.241 77 I C 2.533 178.489 176.117 -0.267 0.000 1.070 77 I CA 1.512 62.571 61.300 -0.402 0.000 1.327 77 I CB -0.802 36.987 38.000 -0.352 0.000 1.034 77 I HN 0.240 nan 8.210 nan 0.000 0.405 78 S N 0.515 116.098 115.700 -0.195 0.000 2.365 78 S HA -0.195 4.275 4.470 0.001 0.000 0.225 78 S C 2.014 176.544 174.600 -0.116 0.000 1.039 78 S CA 2.183 60.304 58.200 -0.133 0.000 1.033 78 S CB -0.512 62.628 63.200 -0.101 0.000 0.887 78 S HN 0.513 nan 8.310 nan 0.000 0.447 79 T N 1.608 116.101 114.554 -0.102 0.000 2.777 79 T HA -0.083 4.267 4.350 0.001 0.000 0.266 79 T C 1.888 176.519 174.700 -0.115 0.000 1.040 79 T CA 1.084 63.149 62.100 -0.058 0.000 1.141 79 T CB -0.205 68.669 68.868 0.011 0.000 0.868 79 T HN 0.334 nan 8.240 nan 0.000 0.444 80 R N 0.916 121.257 120.500 -0.264 0.000 2.096 80 R HA -0.129 4.212 4.340 0.001 0.000 0.235 80 R C 1.468 177.573 176.300 -0.325 0.000 1.127 80 R CA 1.632 57.383 56.100 -0.582 0.000 0.968 80 R CB -0.219 29.392 30.300 -1.148 0.000 0.861 80 R HN 0.262 nan 8.270 nan 0.000 0.440 81 D N 0.328 120.597 120.400 -0.217 0.000 2.194 81 D HA -0.092 4.548 4.640 0.001 0.000 0.204 81 D C 1.716 177.969 176.300 -0.078 0.000 0.964 81 D CA 0.516 54.441 54.000 -0.126 0.000 0.846 81 D CB 0.046 40.782 40.800 -0.107 0.000 0.962 81 D HN 0.135 nan 8.370 nan 0.000 0.490 82 L N 0.472 121.650 121.223 -0.075 0.000 2.141 82 L HA 0.125 4.465 4.340 0.001 0.000 0.209 82 L C 1.651 178.504 176.870 -0.028 0.000 1.094 82 L CA 0.848 55.663 54.840 -0.042 0.000 0.763 82 L CB -1.246 40.793 42.059 -0.034 0.000 0.908 82 L HN -0.088 nan 8.230 nan 0.000 0.437 86 S N 0.970 116.758 115.700 0.147 0.000 2.671 86 S HA 0.822 5.292 4.470 0.001 0.000 0.277 86 S C -1.500 173.168 174.600 0.113 0.000 1.165 86 S CA -0.887 57.335 58.200 0.036 0.000 0.822 86 S CB 2.677 66.020 63.200 0.238 0.000 1.150 86 S HN 0.446 nan 8.310 nan 0.000 0.479 87 Q N 0.263 120.079 119.800 0.026 0.000 2.263 87 Q HA 0.602 4.943 4.340 0.001 0.000 0.266 87 Q C -2.098 174.002 176.000 0.168 0.000 1.002 87 Q CA -0.730 55.163 55.803 0.149 0.000 0.790 87 Q CB 1.196 29.978 28.738 0.074 0.000 1.272 87 Q HN 0.660 nan 8.270 nan 0.000 0.435 88 F N 2.317 122.275 119.950 0.012 0.000 2.403 88 F HA 0.361 4.889 4.527 0.001 0.000 0.355 88 F C -0.300 175.485 175.800 -0.023 0.000 1.119 88 F CA -0.795 57.213 58.000 0.013 0.000 1.007 88 F CB 2.111 41.106 39.000 -0.009 0.000 1.194 88 F HN 0.519 nan 8.300 nan 0.000 0.443 89 Q N 3.332 123.206 119.800 0.123 0.000 2.293 89 Q HA 0.500 4.840 4.340 0.001 0.000 0.261 89 Q C -1.029 175.029 176.000 0.098 0.000 0.960 89 Q CA -0.722 55.136 55.803 0.093 0.000 0.882 89 Q CB 2.313 31.100 28.738 0.082 0.000 1.275 89 Q HN 0.565 nan 8.270 nan 0.000 0.445 90 L N 3.527 124.800 121.223 0.084 0.000 2.289 90 L HA 0.617 4.957 4.340 0.001 0.000 0.285 90 L C -1.396 175.535 176.870 0.102 0.000 1.049 90 L CA 0.008 54.908 54.840 0.100 0.000 0.804 90 L CB 0.605 42.723 42.059 0.098 0.000 1.195 90 L HN 0.681 nan 8.230 nan 0.000 0.428 91 I N 5.352 126.001 120.570 0.131 0.000 2.497 91 I HA 0.707 4.877 4.170 0.001 0.000 0.284 91 I C 0.111 176.323 176.117 0.158 0.000 1.060 91 I CA -0.105 61.273 61.300 0.131 0.000 1.071 91 I CB 1.694 39.776 38.000 0.137 0.000 1.216 91 I HN 0.789 nan 8.210 nan 0.000 0.442 92 G N 0.000 108.865 108.800 0.109 0.000 5.446 92 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 92 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 92 G CA 0.000 45.157 45.100 0.096 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925