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 2o67_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSDYIPDSKF YKVEAIVRPW RIQQVSSALL KIGIRGVTVS DVRGFGXXXX DATA SEQUENCE XXXXXXXXXX XEDKFVAKVK MEIVVKKDQV ESVINTIIEG ARTGEIGDGK DATA SEQUENCE IFVLPVSDVI RVRTGERGEK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.496 174.600 -0.174 0.000 1.055 3 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 3 S CB 0.000 63.158 63.200 -0.069 0.000 0.593 4 S N 0.852 116.357 115.700 -0.324 0.000 2.505 4 S HA 0.243 4.718 4.470 0.008 0.000 0.216 4 S C 0.194 174.170 174.600 -1.040 0.000 1.018 4 S CA 0.251 58.052 58.200 -0.664 0.000 0.911 4 S CB -0.053 62.940 63.200 -0.346 0.000 0.818 4 S HN 0.587 nan 8.310 nan 0.000 0.497 5 D N 2.281 122.352 120.400 -0.547 0.000 2.508 5 D HA 0.226 4.871 4.640 0.008 0.000 0.224 5 D C -1.080 175.055 176.300 -0.276 0.000 1.171 5 D CA -0.387 53.393 54.000 -0.367 0.000 1.006 5 D CB -0.541 40.159 40.800 -0.166 0.000 1.073 5 D HN 0.332 nan 8.370 nan 0.000 0.513 6 Y N 2.458 122.739 120.300 -0.032 0.000 2.425 6 Y HA 0.164 4.719 4.550 0.008 0.000 0.331 6 Y C 0.851 176.806 175.900 0.092 0.000 1.157 6 Y CA -0.685 57.406 58.100 -0.015 0.000 1.372 6 Y CB 0.401 38.761 38.460 -0.166 0.000 1.253 6 Y HN 0.162 nan 8.280 nan 0.000 0.536 7 I N 5.167 125.871 120.570 0.224 0.000 2.331 7 I HA 0.298 4.473 4.170 0.008 0.000 0.292 7 I C -2.007 174.225 176.117 0.191 0.000 0.998 7 I CA -2.682 58.721 61.300 0.172 0.000 1.267 7 I CB 0.537 38.599 38.000 0.102 0.000 1.386 7 I HN 0.484 nan 8.210 nan 0.000 0.476 8 P HA 0.178 nan 4.420 nan 0.000 0.271 8 P C -0.496 176.941 177.300 0.228 0.000 1.218 8 P CA -0.322 62.869 63.100 0.151 0.000 0.780 8 P CB 0.604 32.356 31.700 0.087 0.000 0.901 9 D N 0.654 121.151 120.400 0.163 0.000 2.390 9 D HA 0.334 4.979 4.640 0.008 0.000 0.249 9 D C -0.504 175.839 176.300 0.072 0.000 1.144 9 D CA 0.468 54.578 54.000 0.182 0.000 0.880 9 D CB 0.447 41.308 40.800 0.102 0.000 1.182 9 D HN 0.182 nan 8.370 nan 0.000 0.451 10 S N 2.493 118.217 115.700 0.040 0.000 2.596 10 S HA 0.287 4.762 4.470 0.008 0.000 0.270 10 S C 0.649 175.172 174.600 -0.128 0.000 1.155 10 S CA -0.727 57.353 58.200 -0.200 0.000 0.827 10 S CB 1.485 64.323 63.200 -0.603 0.000 1.130 10 S HN 0.419 nan 8.310 nan 0.000 0.467 11 K N 0.470 120.773 120.400 -0.160 0.000 2.062 11 K HA 0.145 4.470 4.320 0.008 0.000 0.205 11 K C -0.381 175.922 176.600 -0.495 0.000 1.051 11 K CA 1.231 57.336 56.287 -0.303 0.000 0.941 11 K CB 0.030 32.316 32.500 -0.356 0.000 0.719 11 K HN 0.532 nan 8.250 nan 0.000 0.440 12 F N -1.175 118.722 119.950 -0.089 0.000 2.575 12 F HA 0.385 4.916 4.527 0.007 0.000 0.330 12 F C -0.554 175.115 175.800 -0.218 0.000 1.056 12 F CA -1.068 56.910 58.000 -0.035 0.000 0.964 12 F CB 1.123 40.105 39.000 -0.029 0.000 1.258 12 F HN -0.190 nan 8.300 nan 0.000 0.484 13 Y N 0.297 120.719 120.300 0.205 0.000 2.504 13 Y HA 0.334 4.889 4.550 0.008 0.000 0.344 13 Y C -0.388 175.554 175.900 0.071 0.000 1.023 13 Y CA -1.306 56.849 58.100 0.091 0.000 1.020 13 Y CB 2.092 40.551 38.460 -0.001 0.000 1.282 13 Y HN 0.364 nan 8.280 nan 0.000 0.454 14 K N 2.524 123.031 120.400 0.178 0.000 2.234 14 K HA 0.604 4.928 4.320 0.008 0.000 0.282 14 K C -1.404 175.260 176.600 0.107 0.000 1.039 14 K CA -0.375 55.980 56.287 0.114 0.000 0.928 14 K CB 0.814 33.356 32.500 0.070 0.000 1.039 14 K HN 0.528 nan 8.250 nan 0.000 0.470 15 V N 4.186 124.144 119.914 0.073 0.000 2.370 15 V HA 0.254 4.379 4.120 0.008 0.000 0.283 15 V C -0.389 175.735 176.094 0.050 0.000 1.023 15 V CA -0.680 61.646 62.300 0.043 0.000 0.857 15 V CB 1.254 33.081 31.823 0.006 0.000 0.985 15 V HN 0.799 nan 8.190 nan 0.000 0.443 16 E N 3.049 123.297 120.200 0.080 0.000 2.155 16 E HA 0.708 5.063 4.350 0.008 0.000 0.264 16 E C -0.603 176.030 176.600 0.056 0.000 0.886 16 E CA -0.519 55.947 56.400 0.111 0.000 0.752 16 E CB 1.641 31.477 29.700 0.227 0.000 1.133 16 E HN 0.857 nan 8.360 nan 0.000 0.414 17 A N 5.615 128.440 122.820 0.008 0.000 2.291 17 A HA 0.437 4.762 4.320 0.008 0.000 0.311 17 A C -0.650 176.915 177.584 -0.032 0.000 1.224 17 A CA -0.701 51.299 52.037 -0.061 0.000 0.821 17 A CB 0.492 19.447 19.000 -0.074 0.000 1.172 17 A HN 0.537 nan 8.150 nan 0.000 0.494 18 I N 4.875 125.415 120.570 -0.051 0.000 2.287 18 I HA 0.366 4.540 4.170 0.008 0.000 0.290 18 I C 0.288 176.375 176.117 -0.050 0.000 1.069 18 I CA -0.161 61.136 61.300 -0.005 0.000 1.237 18 I CB -0.063 37.979 38.000 0.070 0.000 1.418 18 I HN 0.471 nan 8.210 nan 0.000 0.481 19 V N 4.327 124.209 119.914 -0.053 0.000 3.158 19 V HA 0.639 4.764 4.120 0.008 0.000 0.311 19 V C 0.185 176.227 176.094 -0.087 0.000 1.181 19 V CA -1.437 60.809 62.300 -0.091 0.000 1.054 19 V CB 1.863 33.609 31.823 -0.128 0.000 1.085 19 V HN 0.619 nan 8.190 nan 0.000 0.446 20 R N 1.495 121.905 120.500 -0.149 0.000 2.489 20 R HA 0.255 4.599 4.340 0.008 0.000 0.287 20 R C -1.836 174.370 176.300 -0.156 0.000 1.053 20 R CA -0.878 55.133 56.100 -0.148 0.000 1.036 20 R CB 0.332 30.445 30.300 -0.311 0.000 0.966 20 R HN 0.572 nan 8.270 nan 0.000 0.432 21 P HA -0.213 nan 4.420 nan 0.000 0.216 21 P C 0.660 178.009 177.300 0.081 0.000 1.150 21 P CA 1.270 64.405 63.100 0.059 0.000 0.843 21 P CB -0.023 31.755 31.700 0.131 0.000 0.787 22 W N -1.358 119.945 121.300 0.004 0.000 3.180 22 W HA 0.176 4.834 4.660 -0.004 0.000 0.254 22 W C 0.345 176.863 176.519 -0.000 0.000 1.318 22 W CA 0.062 57.408 57.345 0.001 0.000 1.608 22 W CB -0.857 28.603 29.460 -0.001 0.000 1.124 22 W HN -0.119 nan 8.180 nan 0.000 0.694 23 R N 0.970 121.212 120.500 -0.431 0.000 2.427 23 R HA 0.195 4.540 4.340 0.008 0.000 0.262 23 R C 1.648 177.837 176.300 -0.185 0.000 0.943 23 R CA -0.206 55.645 56.100 -0.415 0.000 1.081 23 R CB -0.661 29.297 30.300 -0.571 0.000 1.166 23 R HN 0.344 nan 8.270 nan 0.000 0.534 24 I N 1.197 121.710 120.570 -0.095 0.000 2.099 24 I HA -0.336 3.839 4.170 0.008 0.000 0.239 24 I C 2.173 178.269 176.117 -0.035 0.000 1.066 24 I CA 1.467 62.738 61.300 -0.049 0.000 1.324 24 I CB -0.122 37.872 38.000 -0.011 0.000 1.037 24 I HN 0.084 nan 8.210 nan 0.000 0.401 25 Q N 0.438 120.231 119.800 -0.012 0.000 2.096 25 Q HA -0.272 4.073 4.340 0.008 0.000 0.204 25 Q C 2.150 178.141 176.000 -0.015 0.000 0.982 25 Q CA 1.713 57.515 55.803 -0.002 0.000 0.850 25 Q CB -0.588 28.163 28.738 0.021 0.000 0.901 25 Q HN 0.580 nan 8.270 nan 0.000 0.422 26 Q N 0.073 119.853 119.800 -0.032 0.000 2.084 26 Q HA -0.081 4.264 4.340 0.008 0.000 0.202 26 Q C 2.294 178.263 176.000 -0.051 0.000 0.978 26 Q CA 1.303 57.081 55.803 -0.042 0.000 0.844 26 Q CB -0.164 28.533 28.738 -0.069 0.000 0.898 26 Q HN 0.163 nan 8.270 nan 0.000 0.426 27 V N -0.257 119.617 119.914 -0.067 0.000 2.358 27 V HA -0.233 3.892 4.120 0.008 0.000 0.246 27 V C 2.215 178.287 176.094 -0.037 0.000 1.047 27 V CA 1.759 64.024 62.300 -0.059 0.000 1.035 27 V CB -0.675 31.105 31.823 -0.073 0.000 0.658 27 V HN 0.372 nan 8.190 nan 0.000 0.452 28 S N -0.235 115.447 115.700 -0.029 0.000 2.356 28 S HA -0.199 4.276 4.470 0.008 0.000 0.223 28 S C 2.236 176.830 174.600 -0.011 0.000 1.032 28 S CA 2.162 60.353 58.200 -0.016 0.000 1.005 28 S CB -0.249 62.945 63.200 -0.010 0.000 0.867 28 S HN 0.600 nan 8.310 nan 0.000 0.449 29 S N 1.070 116.763 115.700 -0.011 0.000 2.387 29 S HA 0.137 4.612 4.470 0.008 0.000 0.226 29 S C 2.198 176.793 174.600 -0.008 0.000 1.026 29 S CA 0.890 59.086 58.200 -0.006 0.000 0.972 29 S CB -0.550 62.648 63.200 -0.003 0.000 0.814 29 S HN 0.680 nan 8.310 nan 0.000 0.477 30 A N 1.414 124.225 122.820 -0.015 0.000 1.902 30 A HA 0.011 4.336 4.320 0.008 0.000 0.217 30 A C 2.066 179.643 177.584 -0.012 0.000 1.181 30 A CA 1.098 53.126 52.037 -0.015 0.000 0.623 30 A CB -0.675 18.310 19.000 -0.024 0.000 0.818 30 A HN 0.449 nan 8.150 nan 0.000 0.443 31 L N -0.632 120.584 121.223 -0.012 0.000 2.141 31 L HA -0.113 4.232 4.340 0.008 0.000 0.209 31 L C 2.471 179.341 176.870 -0.001 0.000 1.094 31 L CA 0.453 55.289 54.840 -0.007 0.000 0.763 31 L CB -0.339 41.716 42.059 -0.007 0.000 0.908 31 L HN 0.355 nan 8.230 nan 0.000 0.437 32 L N 0.338 121.561 121.223 -0.001 0.000 2.131 32 L HA -0.209 4.136 4.340 0.008 0.000 0.210 32 L C 2.313 179.184 176.870 0.003 0.000 1.092 32 L CA 1.877 56.718 54.840 0.002 0.000 0.759 32 L CB -0.527 41.533 42.059 0.001 0.000 0.903 32 L HN 0.296 nan 8.230 nan 0.000 0.435 33 K N -0.101 120.299 120.400 0.001 0.000 2.288 33 K HA -0.067 4.258 4.320 0.008 0.000 0.201 33 K C 1.643 178.244 176.600 0.002 0.000 1.048 33 K CA 1.173 57.461 56.287 0.001 0.000 0.956 33 K CB -0.029 32.471 32.500 -0.001 0.000 0.746 33 K HN 0.496 nan 8.250 nan 0.000 0.461 34 I N -3.612 116.960 120.570 0.002 0.000 3.875 34 I HA 0.327 4.502 4.170 0.008 0.000 0.329 34 I C 0.614 176.737 176.117 0.009 0.000 1.295 34 I CA 0.058 61.361 61.300 0.005 0.000 1.129 34 I CB 0.370 38.372 38.000 0.004 0.000 1.008 34 I HN 0.120 nan 8.210 nan 0.000 0.413 35 G N 2.109 110.914 108.800 0.009 0.000 2.132 35 G HA2 -0.163 3.802 3.960 0.008 0.000 0.228 35 G HA3 -0.163 3.802 3.960 0.008 0.000 0.228 35 G C -0.102 174.807 174.900 0.015 0.000 1.000 35 G CA -0.053 45.054 45.100 0.012 0.000 0.693 35 G HN 0.377 nan 8.290 nan 0.000 0.515 36 I N 1.578 122.156 120.570 0.014 0.000 2.339 36 I HA 0.502 4.677 4.170 0.008 0.000 0.290 36 I C 0.693 176.817 176.117 0.012 0.000 0.994 36 I CA -0.615 60.695 61.300 0.017 0.000 1.191 36 I CB 1.105 39.115 38.000 0.018 0.000 1.343 36 I HN 0.265 nan 8.210 nan 0.000 0.458 37 R N 3.479 123.988 120.500 0.014 0.000 3.029 37 R HA 0.737 5.082 4.340 0.008 0.000 0.239 37 R C 0.513 176.819 176.300 0.010 0.000 1.351 37 R CA -0.511 55.595 56.100 0.010 0.000 1.052 37 R CB 0.473 30.778 30.300 0.008 0.000 1.354 37 R HN 0.693 nan 8.270 nan 0.000 0.499 38 G N -0.381 108.423 108.800 0.006 0.000 2.141 38 G HA2 -0.235 3.730 3.960 0.008 0.000 0.231 38 G HA3 -0.235 3.730 3.960 0.008 0.000 0.231 38 G C -0.156 174.746 174.900 0.003 0.000 0.984 38 G CA 0.070 45.171 45.100 0.003 0.000 0.660 38 G HN 0.358 nan 8.290 nan 0.000 0.525 39 V N 2.072 121.988 119.914 0.003 0.000 2.585 39 V HA 0.498 4.623 4.120 0.008 0.000 0.296 39 V C 1.090 177.184 176.094 0.001 0.000 1.035 39 V CA 0.941 63.243 62.300 0.002 0.000 1.084 39 V CB 0.973 32.795 31.823 -0.001 0.000 0.953 39 V HN 0.861 nan 8.190 nan 0.000 0.483 40 T N 2.376 116.931 114.554 0.002 0.000 2.841 40 T HA 0.762 5.117 4.350 0.008 0.000 0.283 40 T C -0.651 174.051 174.700 0.003 0.000 1.000 40 T CA -0.707 61.394 62.100 0.001 0.000 0.977 40 T CB 1.685 70.553 68.868 -0.000 0.000 0.979 40 T HN 0.821 nan 8.240 nan 0.000 0.446 41 V N 0.096 120.013 119.914 0.004 0.000 2.769 41 V HA 0.984 5.109 4.120 0.008 0.000 0.312 41 V C -0.336 175.763 176.094 0.007 0.000 1.061 41 V CA -0.715 61.588 62.300 0.005 0.000 0.931 41 V CB 1.434 33.259 31.823 0.003 0.000 1.010 41 V HN 1.373 nan 8.190 nan 0.000 0.433 42 S N 1.490 117.196 115.700 0.010 0.000 2.595 42 S HA 0.599 5.074 4.470 0.008 0.000 0.281 42 S C -1.229 173.378 174.600 0.012 0.000 1.117 42 S CA -0.891 57.315 58.200 0.009 0.000 0.873 42 S CB 1.954 65.158 63.200 0.007 0.000 1.108 42 S HN 0.813 nan 8.310 nan 0.000 0.477 43 D N 1.600 122.006 120.400 0.009 0.000 2.308 43 D HA 0.477 5.122 4.640 0.008 0.000 0.251 43 D C 0.258 176.556 176.300 -0.004 0.000 1.127 43 D CA -0.054 53.951 54.000 0.009 0.000 0.876 43 D CB 1.637 42.443 40.800 0.010 0.000 1.176 43 D HN 0.629 nan 8.370 nan 0.000 0.446 44 V N 0.152 120.065 119.914 -0.001 0.000 3.074 44 V HA 0.693 4.818 4.120 0.008 0.000 0.314 44 V C -0.439 175.627 176.094 -0.046 0.000 1.117 44 V CA -1.121 61.172 62.300 -0.012 0.000 1.014 44 V CB 2.414 34.250 31.823 0.022 0.000 1.057 44 V HN 0.358 nan 8.190 nan 0.000 0.438 45 R N 1.220 121.667 120.500 -0.088 0.000 2.480 45 R HA 0.684 5.028 4.340 0.008 0.000 0.306 45 R C -0.110 176.157 176.300 -0.056 0.000 0.958 45 R CA -0.334 55.642 56.100 -0.208 0.000 0.861 45 R CB 2.244 32.129 30.300 -0.693 0.000 1.171 45 R HN 1.136 nan 8.270 nan 0.000 0.445 46 G N 1.924 110.701 108.800 -0.037 0.000 2.329 46 G HA2 0.352 4.317 3.960 0.008 0.000 0.309 46 G HA3 0.352 4.317 3.960 0.008 0.000 0.309 46 G C -0.191 174.655 174.900 -0.090 0.000 1.110 46 G CA -0.383 44.733 45.100 0.028 0.000 0.923 46 G HN 0.549 nan 8.290 nan 0.000 0.430 47 F N 1.906 121.921 119.950 0.107 0.000 2.727 47 F HA 0.350 4.884 4.527 0.011 0.000 0.302 47 F C 1.566 177.411 175.800 0.076 0.000 1.097 47 F CA 0.321 58.386 58.000 0.107 0.000 1.330 47 F CB 0.887 39.937 39.000 0.084 0.000 1.084 47 F HN 0.581 nan 8.300 nan 0.000 0.578 65 D N 1.460 121.958 120.400 0.163 0.000 2.896 65 D HA 0.143 4.788 4.640 0.008 0.000 0.240 65 D C -0.577 175.950 176.300 0.378 0.000 1.193 65 D CA 0.154 54.335 54.000 0.300 0.000 0.983 65 D CB 0.095 41.055 40.800 0.268 0.000 1.074 65 D HN -0.034 nan 8.370 nan 0.000 0.496 66 K N 1.811 122.381 120.400 0.284 0.000 2.227 66 K HA 0.429 4.754 4.320 0.008 0.000 0.280 66 K C -0.884 175.682 176.600 -0.057 0.000 1.041 66 K CA -0.651 55.674 56.287 0.062 0.000 0.905 66 K CB 0.535 33.044 32.500 0.017 0.000 1.068 66 K HN 0.205 nan 8.250 nan 0.000 0.470 67 F N 0.942 120.678 119.950 -0.357 0.000 2.629 67 F HA 0.523 5.054 4.527 0.007 0.000 0.316 67 F C -1.252 174.354 175.800 -0.324 0.000 1.081 67 F CA -1.377 56.231 58.000 -0.653 0.000 0.954 67 F CB 0.809 39.047 39.000 -1.271 0.000 1.337 67 F HN 0.091 nan 8.300 nan 0.000 0.474 68 V N 2.474 122.375 119.914 -0.021 0.000 2.394 68 V HA 0.821 4.946 4.120 0.008 0.000 0.282 68 V C -0.120 176.104 176.094 0.217 0.000 1.031 68 V CA -0.398 61.918 62.300 0.027 0.000 0.881 68 V CB 0.553 32.381 31.823 0.007 0.000 0.982 68 V HN 1.313 nan 8.190 nan 0.000 0.451 69 A N 7.643 130.595 122.820 0.219 0.000 2.409 69 A HA 0.615 4.940 4.320 0.008 0.000 0.267 69 A C 0.140 177.799 177.584 0.125 0.000 1.127 69 A CA -0.170 52.009 52.037 0.236 0.000 0.795 69 A CB 0.146 19.287 19.000 0.234 0.000 1.061 69 A HN 0.851 nan 8.150 nan 0.000 0.502 70 K N 0.742 121.196 120.400 0.089 0.000 2.433 70 K HA 0.652 4.976 4.320 0.008 0.000 0.252 70 K C -1.016 175.608 176.600 0.040 0.000 1.015 70 K CA -0.632 55.688 56.287 0.055 0.000 0.860 70 K CB 2.251 34.778 32.500 0.045 0.000 1.359 70 K HN 0.708 nan 8.250 nan 0.000 0.452 71 V N -1.418 118.508 119.914 0.021 0.000 2.604 71 V HA 0.526 4.651 4.120 0.008 0.000 0.305 71 V C -0.445 175.656 176.094 0.012 0.000 1.043 71 V CA -0.998 61.311 62.300 0.015 0.000 0.888 71 V CB 1.620 33.447 31.823 0.008 0.000 0.995 71 V HN 0.673 nan 8.190 nan 0.000 0.429 72 K N 4.652 125.065 120.400 0.021 0.000 2.227 72 K HA 0.645 4.969 4.320 0.008 0.000 0.280 72 K C -0.646 175.964 176.600 0.018 0.000 1.041 72 K CA -0.465 55.840 56.287 0.031 0.000 0.905 72 K CB 1.003 33.530 32.500 0.045 0.000 1.068 72 K HN 0.879 nan 8.250 nan 0.000 0.470 73 M N 3.757 123.364 119.600 0.011 0.000 2.167 73 M HA 0.276 4.761 4.480 0.008 0.000 0.333 73 M C -0.897 175.411 176.300 0.013 0.000 1.030 73 M CA -0.418 54.883 55.300 0.003 0.000 0.963 73 M CB 1.936 34.526 32.600 -0.016 0.000 1.589 73 M HN 0.504 nan 8.290 nan 0.000 0.431 74 E N 2.820 123.028 120.200 0.014 0.000 2.199 74 E HA 0.664 5.019 4.350 0.008 0.000 0.265 74 E C -1.563 175.046 176.600 0.015 0.000 0.882 74 E CA -0.710 55.702 56.400 0.021 0.000 0.759 74 E CB 3.105 32.818 29.700 0.020 0.000 1.148 74 E HN 0.469 nan 8.360 nan 0.000 0.412 75 I N 2.403 122.987 120.570 0.022 0.000 2.722 75 I HA 0.280 4.455 4.170 0.008 0.000 0.295 75 I C -1.732 174.410 176.117 0.042 0.000 1.161 75 I CA -0.786 60.529 61.300 0.025 0.000 1.032 75 I CB 2.041 40.054 38.000 0.022 0.000 1.244 75 I HN 0.279 nan 8.210 nan 0.000 0.421 76 V N 7.420 127.359 119.914 0.042 0.000 2.417 76 V HA 0.764 4.888 4.120 0.008 0.000 0.291 76 V C -0.352 175.814 176.094 0.120 0.000 1.024 76 V CA -0.427 61.915 62.300 0.070 0.000 0.861 76 V CB 1.470 33.298 31.823 0.010 0.000 0.985 76 V HN 0.651 nan 8.190 nan 0.000 0.436 77 V N 2.175 122.211 119.914 0.203 0.000 3.160 77 V HA 0.674 4.799 4.120 0.008 0.000 0.310 77 V C -0.380 175.921 176.094 0.346 0.000 1.181 77 V CA -1.381 61.059 62.300 0.234 0.000 1.047 77 V CB 1.952 33.859 31.823 0.140 0.000 1.068 77 V HN 0.695 nan 8.190 nan 0.000 0.441 78 K N 0.458 121.004 120.400 0.244 0.000 2.219 78 K HA 0.238 4.563 4.320 0.008 0.000 0.258 78 K C 0.950 177.628 176.600 0.131 0.000 1.008 78 K CA -0.178 56.146 56.287 0.062 0.000 0.928 78 K CB 0.751 33.231 32.500 -0.034 0.000 0.983 78 K HN 0.795 nan 8.250 nan 0.000 0.484 79 K N 1.481 121.965 120.400 0.140 0.000 2.152 79 K HA -0.202 4.123 4.320 0.008 0.000 0.206 79 K C 1.010 177.697 176.600 0.145 0.000 1.048 79 K CA 2.243 58.685 56.287 0.260 0.000 0.933 79 K CB -0.009 32.673 32.500 0.303 0.000 0.721 79 K HN 0.648 nan 8.250 nan 0.000 0.447 80 D N -0.347 120.096 120.400 0.071 0.000 2.363 80 D HA -0.128 4.517 4.640 0.008 0.000 0.220 80 D C 1.093 177.421 176.300 0.047 0.000 0.994 80 D CA 0.802 54.828 54.000 0.043 0.000 0.890 80 D CB -0.007 40.800 40.800 0.013 0.000 0.906 80 D HN 0.370 nan 8.370 nan 0.000 0.530 81 Q N -0.123 119.714 119.800 0.062 0.000 2.356 81 Q HA 0.149 4.493 4.340 0.008 0.000 0.205 81 Q C 1.895 177.921 176.000 0.044 0.000 0.901 81 Q CA -0.085 55.749 55.803 0.052 0.000 0.938 81 Q CB 0.800 29.575 28.738 0.063 0.000 1.081 81 Q HN 0.142 nan 8.270 nan 0.000 0.517 82 V N 1.362 121.305 119.914 0.048 0.000 2.295 82 V HA -0.249 3.876 4.120 0.008 0.000 0.246 82 V C 2.079 178.167 176.094 -0.011 0.000 1.049 82 V CA 1.762 64.053 62.300 -0.014 0.000 1.024 82 V CB -0.301 31.437 31.823 -0.142 0.000 0.648 82 V HN 0.328 nan 8.190 nan 0.000 0.447 83 E N 0.106 120.331 120.200 0.042 0.000 2.110 83 E HA -0.147 4.208 4.350 0.008 0.000 0.193 83 E C 2.480 179.084 176.600 0.007 0.000 0.988 83 E CA 1.492 57.911 56.400 0.031 0.000 0.804 83 E CB -0.410 29.320 29.700 0.050 0.000 0.745 83 E HN 0.531 nan 8.360 nan 0.000 0.458 84 S N 0.393 116.099 115.700 0.010 0.000 2.383 84 S HA -0.086 4.389 4.470 0.008 0.000 0.227 84 S C 2.214 176.811 174.600 -0.004 0.000 1.026 84 S CA 0.781 58.983 58.200 0.003 0.000 0.981 84 S CB -0.060 63.145 63.200 0.009 0.000 0.818 84 S HN 0.044 nan 8.310 nan 0.000 0.472 85 V N 2.075 121.987 119.914 -0.004 0.000 2.307 85 V HA -0.154 3.970 4.120 0.008 0.000 0.245 85 V C 2.046 178.123 176.094 -0.029 0.000 1.045 85 V CA 1.496 63.789 62.300 -0.011 0.000 1.024 85 V CB -0.610 31.211 31.823 -0.003 0.000 0.651 85 V HN 0.439 nan 8.190 nan 0.000 0.449 86 I N 0.534 121.080 120.570 -0.039 0.000 2.118 86 I HA -0.334 3.841 4.170 0.008 0.000 0.241 86 I C 2.239 178.328 176.117 -0.047 0.000 1.070 86 I CA 2.355 63.623 61.300 -0.054 0.000 1.327 86 I CB -0.639 37.324 38.000 -0.061 0.000 1.034 86 I HN 0.424 nan 8.210 nan 0.000 0.405 87 N N -0.342 118.339 118.700 -0.033 0.000 2.223 87 N HA -0.142 4.602 4.740 0.008 0.000 0.185 87 N C 1.586 177.076 175.510 -0.032 0.000 1.016 87 N CA 1.640 54.672 53.050 -0.030 0.000 0.863 87 N CB -0.061 38.414 38.487 -0.019 0.000 0.983 87 N HN 0.348 nan 8.380 nan 0.000 0.429 88 T N 0.848 115.385 114.554 -0.029 0.000 2.951 88 T HA 0.048 4.403 4.350 0.008 0.000 0.268 88 T C 1.913 176.589 174.700 -0.040 0.000 1.073 88 T CA 0.570 62.652 62.100 -0.029 0.000 1.134 88 T CB 0.004 68.860 68.868 -0.020 0.000 0.884 88 T HN 0.185 nan 8.240 nan 0.000 0.479 89 I N 0.594 121.135 120.570 -0.048 0.000 2.286 89 I HA -0.059 4.116 4.170 0.008 0.000 0.245 89 I C 2.181 178.253 176.117 -0.075 0.000 1.104 89 I CA 1.030 62.292 61.300 -0.063 0.000 1.397 89 I CB -0.332 37.628 38.000 -0.067 0.000 1.072 89 I HN 0.180 nan 8.210 nan 0.000 0.417 90 I N 0.755 121.283 120.570 -0.070 0.000 2.118 90 I HA -0.361 3.814 4.170 0.008 0.000 0.241 90 I C 2.642 178.719 176.117 -0.066 0.000 1.070 90 I CA 1.811 63.069 61.300 -0.071 0.000 1.327 90 I CB -0.463 37.502 38.000 -0.059 0.000 1.034 90 I HN 0.322 nan 8.210 nan 0.000 0.405 91 E N 1.005 121.173 120.200 -0.053 0.000 2.085 91 E HA -0.216 4.139 4.350 0.008 0.000 0.194 91 E C 2.234 178.799 176.600 -0.059 0.000 0.994 91 E CA 1.503 57.875 56.400 -0.047 0.000 0.801 91 E CB -0.244 29.435 29.700 -0.034 0.000 0.743 91 E HN 0.528 nan 8.360 nan 0.000 0.453 92 G N -0.285 108.474 108.800 -0.068 0.000 2.448 92 G HA2 -0.083 3.882 3.960 0.008 0.000 0.218 92 G HA3 -0.083 3.882 3.960 0.008 0.000 0.218 92 G C 1.371 176.190 174.900 -0.136 0.000 1.135 92 G CA 0.659 45.707 45.100 -0.086 0.000 0.784 92 G HN 0.390 nan 8.290 nan 0.000 0.543 93 A N -0.367 122.369 122.820 -0.140 0.000 2.167 93 A HA 0.441 4.766 4.320 0.008 0.000 0.208 93 A C 1.400 178.873 177.584 -0.186 0.000 1.198 93 A CA -0.116 51.806 52.037 -0.192 0.000 0.863 93 A CB 0.042 18.944 19.000 -0.163 0.000 0.904 93 A HN 0.253 nan 8.150 nan 0.000 0.484 94 R N 1.139 121.565 120.500 -0.124 0.000 2.449 94 R HA 0.244 4.588 4.340 0.008 0.000 0.296 94 R C 1.001 177.256 176.300 -0.075 0.000 1.047 94 R CA 1.180 57.227 56.100 -0.089 0.000 1.018 94 R CB 0.466 30.730 30.300 -0.059 0.000 0.962 94 R HN 0.318 nan 8.270 nan 0.000 0.428 95 T N 0.389 114.916 114.554 -0.045 0.000 2.969 95 T HA 0.251 4.606 4.350 0.008 0.000 0.250 95 T C 1.289 176.008 174.700 0.030 0.000 1.021 95 T CA 0.351 62.463 62.100 0.020 0.000 1.003 95 T CB 0.541 69.466 68.868 0.095 0.000 1.040 95 T HN 0.766 nan 8.240 nan 0.000 0.492 96 G N 1.072 109.878 108.800 0.010 0.000 2.195 96 G HA2 -0.179 3.786 3.960 0.008 0.000 0.224 96 G HA3 -0.179 3.786 3.960 0.008 0.000 0.224 96 G C -0.214 174.696 174.900 0.017 0.000 0.990 96 G CA -0.007 45.099 45.100 0.011 0.000 0.639 96 G HN 0.655 nan 8.290 nan 0.000 0.514 97 E N 0.506 120.724 120.200 0.030 0.000 2.222 97 E HA 0.536 4.891 4.350 0.008 0.000 0.272 97 E C 0.693 177.308 176.600 0.026 0.000 0.982 97 E CA -1.120 55.300 56.400 0.034 0.000 0.842 97 E CB 1.314 31.048 29.700 0.055 0.000 1.144 97 E HN 0.133 nan 8.360 nan 0.000 0.397 98 I N 1.987 122.570 120.570 0.022 0.000 2.906 98 I HA -0.117 4.058 4.170 0.008 0.000 0.301 98 I C 1.317 177.449 176.117 0.025 0.000 1.221 98 I CA 1.562 62.873 61.300 0.018 0.000 1.435 98 I CB -0.531 37.480 38.000 0.018 0.000 1.345 98 I HN 0.991 nan 8.210 nan 0.000 0.558 99 G N 5.032 113.842 108.800 0.017 0.000 2.154 99 G HA2 -0.180 3.785 3.960 0.008 0.000 0.186 99 G HA3 -0.180 3.785 3.960 0.008 0.000 0.186 99 G C 0.562 175.464 174.900 0.005 0.000 1.000 99 G CA 0.010 45.122 45.100 0.021 0.000 0.664 99 G HN 0.547 nan 8.290 nan 0.000 0.513 100 D N 0.468 120.859 120.400 -0.016 0.000 2.178 100 D HA 0.375 5.020 4.640 0.008 0.000 0.202 100 D C 1.831 178.087 176.300 -0.074 0.000 0.974 100 D CA 2.654 56.622 54.000 -0.053 0.000 0.841 100 D CB 0.051 40.818 40.800 -0.057 0.000 0.953 100 D HN 1.656 nan 8.370 nan 0.000 0.478 101 G N -0.725 108.038 108.800 -0.062 0.000 2.409 101 G HA2 -0.085 3.880 3.960 0.008 0.000 0.421 101 G HA3 -0.085 3.880 3.960 0.008 0.000 0.421 101 G C -0.983 173.837 174.900 -0.132 0.000 1.259 101 G CA -0.728 44.325 45.100 -0.079 0.000 1.011 101 G HN 0.090 nan 8.290 nan 0.000 0.497 102 K N -0.919 119.350 120.400 -0.218 0.000 2.482 102 K HA 0.724 5.049 4.320 0.008 0.000 0.257 102 K C -0.960 175.303 176.600 -0.561 0.000 0.969 102 K CA -0.873 55.167 56.287 -0.412 0.000 0.842 102 K CB 2.514 34.668 32.500 -0.576 0.000 1.359 102 K HN 0.459 nan 8.250 nan 0.000 0.441 103 I N 1.992 122.201 120.570 -0.601 0.000 2.465 103 I HA 0.376 4.551 4.170 0.008 0.000 0.291 103 I C -1.127 174.640 176.117 -0.583 0.000 1.014 103 I CA -0.747 60.264 61.300 -0.481 0.000 1.093 103 I CB 0.965 38.823 38.000 -0.236 0.000 1.267 103 I HN 0.334 nan 8.210 nan 0.000 0.431 104 F N 5.229 125.162 119.950 -0.028 0.000 2.469 104 F HA 0.580 5.113 4.527 0.010 0.000 0.332 104 F C -0.085 175.693 175.800 -0.036 0.000 1.103 104 F CA -1.052 56.932 58.000 -0.026 0.000 0.979 104 F CB 1.679 40.672 39.000 -0.011 0.000 1.137 104 F HN -0.050 nan 8.300 nan 0.000 0.463 105 V N 4.880 124.869 119.914 0.125 0.000 2.357 105 V HA 0.512 4.637 4.120 0.008 0.000 0.284 105 V C -0.578 175.582 176.094 0.110 0.000 1.018 105 V CA -0.572 61.746 62.300 0.030 0.000 0.841 105 V CB 1.367 33.077 31.823 -0.189 0.000 0.991 105 V HN 0.499 nan 8.190 nan 0.000 0.437 106 L N 7.837 129.156 121.223 0.160 0.000 2.365 106 L HA 0.609 4.954 4.340 0.008 0.000 0.273 106 L C -2.378 174.594 176.870 0.171 0.000 1.000 106 L CA -1.700 53.229 54.840 0.149 0.000 0.819 106 L CB 2.347 44.453 42.059 0.078 0.000 1.284 106 L HN 0.385 nan 8.230 nan 0.000 0.418 107 P HA 0.082 nan 4.420 nan 0.000 0.268 107 P C -0.912 176.294 177.300 -0.156 0.000 1.204 107 P CA -0.048 62.908 63.100 -0.240 0.000 0.768 107 P CB 1.095 32.698 31.700 -0.163 0.000 0.842 108 V N 3.435 123.230 119.914 -0.198 0.000 2.444 108 V HA 0.100 4.225 4.120 0.008 0.000 0.294 108 V C 1.433 177.523 176.094 -0.007 0.000 1.022 108 V CA 0.058 62.325 62.300 -0.055 0.000 0.850 108 V CB 1.312 33.141 31.823 0.009 0.000 0.992 108 V HN 0.509 nan 8.190 nan 0.000 0.426 109 S N 2.708 118.404 115.700 -0.007 0.000 2.371 109 S HA -0.012 4.463 4.470 0.008 0.000 0.224 109 S C 0.419 175.079 174.600 0.099 0.000 1.029 109 S CA 1.054 59.271 58.200 0.029 0.000 0.978 109 S CB -0.014 63.187 63.200 0.001 0.000 0.833 109 S HN 0.895 nan 8.310 nan 0.000 0.466 110 D N -1.037 119.372 120.400 0.015 0.000 2.654 110 D HA 0.495 5.140 4.640 0.008 0.000 0.231 110 D C -1.698 174.446 176.300 -0.261 0.000 1.239 110 D CA -0.362 53.603 54.000 -0.058 0.000 0.790 110 D CB 2.027 42.815 40.800 -0.020 0.000 1.480 110 D HN -0.117 nan 8.370 nan 0.000 0.442 111 V N 2.262 121.911 119.914 -0.442 0.000 2.638 111 V HA 0.643 4.768 4.120 0.008 0.000 0.306 111 V C -0.523 175.420 176.094 -0.252 0.000 1.052 111 V CA -0.613 61.423 62.300 -0.439 0.000 0.885 111 V CB 1.657 33.023 31.823 -0.761 0.000 0.999 111 V HN 0.421 nan 8.190 nan 0.000 0.424 112 I N 3.678 124.151 120.570 -0.161 0.000 2.499 112 I HA 0.513 4.687 4.170 0.008 0.000 0.288 112 I C -0.102 175.969 176.117 -0.077 0.000 1.048 112 I CA -0.452 60.790 61.300 -0.097 0.000 1.062 112 I CB 1.970 39.929 38.000 -0.068 0.000 1.238 112 I HN 0.489 nan 8.210 nan 0.000 0.426 113 R N 4.231 124.696 120.500 -0.058 0.000 2.267 113 R HA 0.391 4.736 4.340 0.008 0.000 0.319 113 R C 0.658 176.940 176.300 -0.031 0.000 1.067 113 R CA -0.196 55.879 56.100 -0.042 0.000 0.936 113 R CB 0.984 31.266 30.300 -0.030 0.000 1.006 113 R HN 0.626 nan 8.270 nan 0.000 0.452 114 V N 5.049 124.946 119.914 -0.029 0.000 2.255 114 V HA -0.293 3.831 4.120 0.008 0.000 0.247 114 V C 2.419 178.503 176.094 -0.017 0.000 1.051 114 V CA 2.199 64.486 62.300 -0.023 0.000 1.018 114 V CB -0.623 31.187 31.823 -0.021 0.000 0.641 114 V HN 0.796 nan 8.190 nan 0.000 0.445 115 R N 0.206 120.697 120.500 -0.014 0.000 2.127 115 R HA -0.180 4.165 4.340 0.008 0.000 0.238 115 R C 2.088 178.383 176.300 -0.009 0.000 1.134 115 R CA 2.135 58.229 56.100 -0.010 0.000 0.975 115 R CB -0.131 30.164 30.300 -0.008 0.000 0.865 115 R HN 0.744 nan 8.270 nan 0.000 0.447 116 T N -5.847 108.701 114.554 -0.010 0.000 2.964 116 T HA 0.269 4.623 4.350 0.008 0.000 0.249 116 T C 1.258 175.953 174.700 -0.008 0.000 1.000 116 T CA 0.428 62.524 62.100 -0.007 0.000 0.992 116 T CB 0.936 69.801 68.868 -0.005 0.000 1.087 116 T HN 0.312 nan 8.240 nan 0.000 0.489 117 G N 1.688 110.481 108.800 -0.012 0.000 2.157 117 G HA2 -0.222 3.743 3.960 0.008 0.000 0.248 117 G HA3 -0.222 3.743 3.960 0.008 0.000 0.248 117 G C -0.269 174.623 174.900 -0.012 0.000 0.979 117 G CA 0.025 45.117 45.100 -0.013 0.000 0.650 117 G HN 0.672 nan 8.290 nan 0.000 0.529 118 E N 0.594 120.787 120.200 -0.011 0.000 2.344 118 E HA 0.504 4.859 4.350 0.008 0.000 0.270 118 E C 0.886 177.477 176.600 -0.015 0.000 1.021 118 E CA 0.103 56.499 56.400 -0.005 0.000 0.887 118 E CB 0.618 30.319 29.700 0.001 0.000 0.997 118 E HN 0.497 nan 8.360 nan 0.000 0.429 119 R N 1.267 121.766 120.500 -0.001 0.000 2.939 119 R HA 0.612 4.957 4.340 0.008 0.000 0.254 119 R C 0.560 176.887 176.300 0.045 0.000 1.123 119 R CA -0.388 55.709 56.100 -0.006 0.000 1.020 119 R CB 1.358 31.659 30.300 0.001 0.000 1.206 119 R HN 0.714 nan 8.270 nan 0.000 0.491 120 G N 0.952 109.806 108.800 0.090 0.000 2.596 120 G HA2 -0.370 3.595 3.960 0.008 0.000 0.295 120 G HA3 -0.370 3.595 3.960 0.008 0.000 0.295 120 G C 0.609 175.739 174.900 0.384 0.000 1.240 120 G CA 0.556 45.829 45.100 0.288 0.000 0.985 120 G HN 0.702 nan 8.290 nan 0.000 0.555 121 E N 0.868 121.250 120.200 0.303 0.000 2.208 121 E HA 0.014 4.368 4.350 0.008 0.000 0.193 121 E C 1.565 178.246 176.600 0.136 0.000 0.988 121 E CA 0.840 57.383 56.400 0.238 0.000 0.828 121 E CB 0.031 29.807 29.700 0.126 0.000 0.763 121 E HN 0.432 nan 8.360 nan 0.000 0.478 122 K N 0.000 120.457 120.400 0.095 0.000 2.780 122 K HA 0.000 4.325 4.320 0.008 0.000 0.191 122 K CA 0.000 56.320 56.287 0.055 0.000 0.838 122 K CB 0.000 32.524 32.500 0.040 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543