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 3lz1_1_B DATA FIRST_RESID 20 DATA SEQUENCE KVLRDNIQGI TKPAIRRLAR RGGVKRISGL IYEETRGVLK VFLENVIRDA DATA SEQUENCE VTYTEHAKRK TVTAMDVVYA LKRQGRTLYG FGG 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.602 176.600 0.003 0.000 0.988 20 K CA 0.000 56.289 56.287 0.003 0.000 0.838 20 K CB 0.000 32.502 32.500 0.003 0.000 1.064 21 V N 4.449 124.365 119.914 0.003 0.000 2.843 21 V HA 0.437 4.557 4.120 0.000 0.000 0.305 21 V C -0.869 175.227 176.094 0.004 0.000 1.065 21 V CA 0.053 62.355 62.300 0.003 0.000 1.116 21 V CB 0.274 32.099 31.823 0.003 0.000 0.968 21 V HN 0.663 nan 8.190 nan 0.000 0.487 22 L N 7.346 128.571 121.223 0.004 0.000 2.349 22 L HA 0.703 5.043 4.340 0.000 0.000 0.278 22 L C -0.208 176.665 176.870 0.005 0.000 0.996 22 L CA -0.487 54.356 54.840 0.005 0.000 0.825 22 L CB 1.724 43.786 42.059 0.005 0.000 1.243 22 L HN 0.700 nan 8.230 nan 0.000 0.412 23 R N 1.970 122.473 120.500 0.005 0.000 2.584 23 R HA 0.290 4.630 4.340 0.000 0.000 0.276 23 R C -0.619 175.685 176.300 0.006 0.000 1.046 23 R CA -0.361 55.742 56.100 0.006 0.000 0.906 23 R CB 1.313 31.615 30.300 0.005 0.000 1.215 23 R HN 0.623 nan 8.270 nan 0.000 0.449 24 D N 1.363 121.767 120.400 0.008 0.000 3.046 24 D HA -0.195 4.445 4.640 0.000 0.000 0.210 24 D C 0.195 176.501 176.300 0.010 0.000 1.124 24 D CA 1.446 55.452 54.000 0.009 0.000 0.986 24 D CB -0.535 40.269 40.800 0.007 0.000 1.118 24 D HN 0.700 nan 8.370 nan 0.000 0.416 25 N N 0.122 118.828 118.700 0.010 0.000 2.258 25 N HA -0.177 4.563 4.740 0.000 0.000 0.187 25 N C 1.979 177.498 175.510 0.015 0.000 1.012 25 N CA 1.213 54.269 53.050 0.011 0.000 0.870 25 N CB -0.152 38.342 38.487 0.011 0.000 0.977 25 N HN 0.503 nan 8.380 nan 0.000 0.434 26 I N 2.115 122.696 120.570 0.018 0.000 2.236 26 I HA -0.271 3.899 4.170 0.000 0.000 0.249 26 I C 1.690 177.819 176.117 0.021 0.000 1.102 26 I CA 1.533 62.847 61.300 0.023 0.000 1.365 26 I CB -0.185 37.831 38.000 0.027 0.000 1.051 26 I HN 0.059 nan 8.210 nan 0.000 0.420 27 Q N 0.347 120.156 119.800 0.016 0.000 2.515 27 Q HA 0.030 4.370 4.340 0.000 0.000 0.212 27 Q C 2.042 178.046 176.000 0.006 0.000 0.970 27 Q CA 0.889 56.699 55.803 0.011 0.000 0.941 27 Q CB -0.519 28.223 28.738 0.007 0.000 0.998 27 Q HN 0.700 nan 8.270 nan 0.000 0.518 28 G N 0.806 109.611 108.800 0.009 0.000 2.484 28 G HA2 -0.090 3.870 3.960 0.000 0.000 0.218 28 G HA3 -0.090 3.870 3.960 0.000 0.000 0.218 28 G C 0.982 175.887 174.900 0.008 0.000 1.130 28 G CA -0.166 44.939 45.100 0.007 0.000 0.784 28 G HN 0.260 nan 8.290 nan 0.000 0.543 29 I N 4.056 124.635 120.570 0.015 0.000 2.397 29 I HA 0.050 4.220 4.170 0.000 0.000 0.291 29 I C 1.266 177.391 176.117 0.013 0.000 1.125 29 I CA -0.051 61.261 61.300 0.020 0.000 1.961 29 I CB -1.961 36.058 38.000 0.032 0.000 1.508 29 I HN 0.065 nan 8.210 nan 0.000 0.886 30 T N 0.176 114.728 114.554 -0.004 0.000 2.785 30 T HA -0.105 4.245 4.350 0.000 0.000 0.341 30 T C 1.310 175.982 174.700 -0.046 0.000 1.093 30 T CA -0.040 62.041 62.100 -0.030 0.000 1.103 30 T CB 1.396 70.245 68.868 -0.033 0.000 1.011 30 T HN 0.622 nan 8.240 nan 0.000 0.549 31 K N 1.638 121.959 120.400 -0.132 0.000 2.057 31 K HA -0.030 4.290 4.320 0.000 0.000 0.206 31 K C -0.582 175.927 176.600 -0.153 0.000 1.050 31 K CA 0.888 57.007 56.287 -0.280 0.000 0.935 31 K CB -1.080 31.061 32.500 -0.598 0.000 0.715 31 K HN 0.537 nan 8.250 nan 0.000 0.439 32 P HA -0.208 nan 4.420 nan 0.000 0.215 32 P C 1.139 178.444 177.300 0.007 0.000 1.157 32 P CA 2.046 65.124 63.100 -0.036 0.000 0.874 32 P CB -0.088 31.591 31.700 -0.034 0.000 0.790 33 A N 0.582 123.406 122.820 0.007 0.000 1.835 33 A HA -0.170 4.150 4.320 0.000 0.000 0.215 33 A C 2.356 179.968 177.584 0.047 0.000 1.199 33 A CA 1.913 53.964 52.037 0.022 0.000 0.615 33 A CB -1.740 17.270 19.000 0.016 0.000 0.838 33 A HN 0.135 nan 8.150 nan 0.000 0.444 34 I N -0.227 120.388 120.570 0.074 0.000 2.462 34 I HA -0.336 3.834 4.170 0.000 0.000 0.259 34 I C 2.558 178.763 176.117 0.146 0.000 1.156 34 I CA 1.870 63.244 61.300 0.122 0.000 1.417 34 I CB -0.451 37.686 38.000 0.229 0.000 1.088 34 I HN 0.483 nan 8.210 nan 0.000 0.442 35 R N 1.577 122.166 120.500 0.148 0.000 2.048 35 R HA -0.051 4.289 4.340 0.000 0.000 0.224 35 R C 2.481 178.819 176.300 0.063 0.000 1.163 35 R CA 0.732 56.913 56.100 0.135 0.000 0.956 35 R CB -0.218 30.156 30.300 0.124 0.000 0.849 35 R HN 0.162 nan 8.270 nan 0.000 0.435 36 R N 0.712 121.238 120.500 0.043 0.000 2.133 36 R HA -0.205 4.135 4.340 0.000 0.000 0.245 36 R C 2.490 178.800 176.300 0.017 0.000 1.137 36 R CA 2.223 58.337 56.100 0.024 0.000 0.947 36 R CB -0.924 29.387 30.300 0.017 0.000 0.865 36 R HN 0.289 nan 8.270 nan 0.000 0.437 37 L N 0.375 121.607 121.223 0.015 0.000 1.990 37 L HA -0.237 4.103 4.340 0.000 0.000 0.213 37 L C 2.732 179.599 176.870 -0.004 0.000 1.072 37 L CA 1.600 56.441 54.840 0.001 0.000 0.755 37 L CB -0.674 41.381 42.059 -0.005 0.000 0.889 37 L HN 0.293 nan 8.230 nan 0.000 0.432 38 A N -0.693 122.130 122.820 0.004 0.000 2.131 38 A HA -0.171 4.149 4.320 0.000 0.000 0.220 38 A C 2.361 179.943 177.584 -0.004 0.000 1.158 38 A CA 1.344 53.377 52.037 -0.006 0.000 0.665 38 A CB -0.379 18.617 19.000 -0.005 0.000 0.795 38 A HN 0.317 nan 8.150 nan 0.000 0.460 39 R N -1.050 119.453 120.500 0.004 0.000 2.075 39 R HA 0.040 4.380 4.340 0.000 0.000 0.220 39 R C 2.279 178.578 176.300 -0.001 0.000 1.118 39 R CA 1.038 57.141 56.100 0.004 0.000 0.986 39 R CB -0.519 29.787 30.300 0.010 0.000 0.884 39 R HN 0.597 nan 8.270 nan 0.000 0.439 40 R N 0.691 121.190 120.500 -0.002 0.000 2.159 40 R HA -0.099 4.241 4.340 0.000 0.000 0.237 40 R C 1.875 178.168 176.300 -0.011 0.000 1.131 40 R CA 1.635 57.731 56.100 -0.006 0.000 0.982 40 R CB -0.401 29.895 30.300 -0.006 0.000 0.868 40 R HN 0.273 nan 8.270 nan 0.000 0.453 41 G N -1.458 107.334 108.800 -0.014 0.000 2.920 41 G HA2 0.106 4.066 3.960 0.000 0.000 0.208 41 G HA3 0.106 4.066 3.960 0.000 0.000 0.208 41 G C 0.851 175.741 174.900 -0.017 0.000 1.159 41 G CA 0.366 45.454 45.100 -0.020 0.000 0.784 41 G HN 0.542 nan 8.290 nan 0.000 0.535 42 G N -1.196 107.597 108.800 -0.012 0.000 2.143 42 G HA2 -0.236 3.724 3.960 0.000 0.000 0.249 42 G HA3 -0.236 3.724 3.960 0.000 0.000 0.249 42 G C 0.194 175.087 174.900 -0.011 0.000 0.981 42 G CA 0.121 45.215 45.100 -0.011 0.000 0.665 42 G HN 0.712 nan 8.290 nan 0.000 0.528 43 V N 0.659 120.565 119.914 -0.013 0.000 2.498 43 V HA 0.474 4.594 4.120 0.000 0.000 0.279 43 V C 1.386 177.476 176.094 -0.007 0.000 1.048 43 V CA 0.832 63.123 62.300 -0.015 0.000 0.967 43 V CB 1.599 33.409 31.823 -0.023 0.000 0.988 43 V HN 0.438 nan 8.190 nan 0.000 0.473 44 K N 4.016 124.413 120.400 -0.006 0.000 2.262 44 K HA 0.244 4.564 4.320 0.000 0.000 0.200 44 K C 1.009 177.611 176.600 0.002 0.000 1.058 44 K CA -0.015 56.272 56.287 -0.000 0.000 0.974 44 K CB 0.457 32.956 32.500 -0.001 0.000 0.910 44 K HN 0.531 nan 8.250 nan 0.000 0.484 45 R N 1.433 121.930 120.500 -0.005 0.000 2.337 45 R HA 0.389 4.729 4.340 0.000 0.000 0.319 45 R C -1.351 174.937 176.300 -0.020 0.000 0.954 45 R CA -0.319 55.778 56.100 -0.005 0.000 0.840 45 R CB 0.997 31.294 30.300 -0.005 0.000 1.164 45 R HN 0.118 nan 8.270 nan 0.000 0.472 46 I N 3.120 123.680 120.570 -0.016 0.000 2.328 46 I HA 0.167 4.337 4.170 0.000 0.000 0.287 46 I C 0.353 176.426 176.117 -0.073 0.000 1.012 46 I CA -0.492 60.766 61.300 -0.070 0.000 1.195 46 I CB 1.787 39.746 38.000 -0.068 0.000 1.350 46 I HN 0.561 nan 8.210 nan 0.000 0.464 47 S N 4.369 120.006 115.700 -0.105 0.000 2.562 47 S HA 0.128 4.598 4.470 0.000 0.000 0.281 47 S C 1.529 176.058 174.600 -0.118 0.000 1.333 47 S CA 0.076 58.228 58.200 -0.079 0.000 1.052 47 S CB 1.315 64.471 63.200 -0.072 0.000 0.884 47 S HN 0.842 nan 8.310 nan 0.000 0.506 48 G N 3.509 112.312 108.800 0.004 0.000 2.450 48 G HA2 -0.117 3.843 3.960 0.000 0.000 0.220 48 G HA3 -0.117 3.843 3.960 0.000 0.000 0.220 48 G C 1.134 176.069 174.900 0.059 0.000 1.130 48 G CA 0.597 45.766 45.100 0.115 0.000 0.760 48 G HN 0.751 nan 8.290 nan 0.000 0.557 49 L N 0.730 121.940 121.223 -0.021 0.000 2.610 49 L HA 0.113 4.453 4.340 0.000 0.000 0.232 49 L C 2.335 179.153 176.870 -0.087 0.000 1.149 49 L CA -0.310 54.517 54.840 -0.022 0.000 0.872 49 L CB -0.180 41.870 42.059 -0.015 0.000 0.992 49 L HN 0.154 nan 8.230 nan 0.000 0.447 50 I N -0.496 119.936 120.570 -0.231 0.000 2.163 50 I HA -0.286 3.884 4.170 0.000 0.000 0.240 50 I C 2.500 178.459 176.117 -0.264 0.000 1.081 50 I CA 1.745 62.861 61.300 -0.307 0.000 1.353 50 I CB -0.949 36.770 38.000 -0.469 0.000 1.054 50 I HN 0.213 nan 8.210 nan 0.000 0.407 51 Y N 1.311 121.609 120.300 -0.004 0.000 2.102 51 Y HA -0.246 4.304 4.550 -0.000 0.000 0.280 51 Y C 2.675 178.575 175.900 -0.001 0.000 1.178 51 Y CA 1.299 59.397 58.100 -0.003 0.000 1.146 51 Y CB -0.866 37.592 38.460 -0.002 0.000 0.968 51 Y HN 0.185 nan 8.280 nan 0.000 0.504 52 E N 0.204 120.479 120.200 0.124 0.000 2.072 52 E HA -0.189 4.161 4.350 0.000 0.000 0.191 52 E C 2.166 178.788 176.600 0.038 0.000 0.985 52 E CA 1.073 57.518 56.400 0.074 0.000 0.801 52 E CB -0.217 29.519 29.700 0.059 0.000 0.750 52 E HN 0.532 nan 8.360 nan 0.000 0.452 53 E N -0.066 120.140 120.200 0.010 0.000 2.118 53 E HA -0.130 4.220 4.350 0.000 0.000 0.195 53 E C 1.847 178.448 176.600 0.001 0.000 0.992 53 E CA 1.852 58.250 56.400 -0.003 0.000 0.804 53 E CB -0.005 29.680 29.700 -0.026 0.000 0.741 53 E HN 0.138 nan 8.360 nan 0.000 0.458 54 T N 0.031 114.583 114.554 -0.002 0.000 2.821 54 T HA -0.089 4.261 4.350 0.000 0.000 0.267 54 T C 1.755 176.469 174.700 0.023 0.000 1.046 54 T CA 1.123 63.224 62.100 0.001 0.000 1.139 54 T CB -0.173 68.696 68.868 0.001 0.000 0.871 54 T HN 0.159 nan 8.240 nan 0.000 0.454 55 R N 0.605 121.130 120.500 0.041 0.000 2.096 55 R HA -0.016 4.324 4.340 0.000 0.000 0.235 55 R C 2.922 179.247 176.300 0.041 0.000 1.127 55 R CA 1.261 57.388 56.100 0.045 0.000 0.968 55 R CB -0.699 29.632 30.300 0.051 0.000 0.861 55 R HN 0.458 nan 8.270 nan 0.000 0.440 56 G N 0.300 109.121 108.800 0.035 0.000 2.418 56 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 56 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 56 G C 1.442 176.367 174.900 0.043 0.000 1.158 56 G CA 0.525 45.645 45.100 0.034 0.000 0.771 56 G HN 0.135 nan 8.290 nan 0.000 0.545 57 V N 0.469 120.406 119.914 0.038 0.000 2.379 57 V HA -0.064 4.056 4.120 0.000 0.000 0.245 57 V C 2.659 178.806 176.094 0.088 0.000 1.044 57 V CA 1.520 63.849 62.300 0.048 0.000 1.036 57 V CB -0.160 31.672 31.823 0.016 0.000 0.664 57 V HN 0.359 nan 8.190 nan 0.000 0.453 58 L N 0.297 121.562 121.223 0.070 0.000 2.131 58 L HA -0.170 4.170 4.340 0.000 0.000 0.210 58 L C 2.313 179.280 176.870 0.161 0.000 1.092 58 L CA 2.120 57.026 54.840 0.110 0.000 0.759 58 L CB -0.705 41.392 42.059 0.062 0.000 0.903 58 L HN 0.230 nan 8.230 nan 0.000 0.435 59 K N -1.162 119.300 120.400 0.102 0.000 2.001 59 K HA -0.117 4.203 4.320 0.000 0.000 0.208 59 K C 1.916 178.564 176.600 0.080 0.000 1.048 59 K CA 1.748 58.083 56.287 0.079 0.000 0.932 59 K CB -0.176 32.354 32.500 0.051 0.000 0.715 59 K HN 0.244 nan 8.250 nan 0.000 0.437 60 V N 1.250 121.214 119.914 0.084 0.000 2.469 60 V HA -0.244 3.876 4.120 0.000 0.000 0.251 60 V C 1.982 178.130 176.094 0.090 0.000 1.064 60 V CA 1.793 64.135 62.300 0.070 0.000 1.066 60 V CB -0.593 31.273 31.823 0.071 0.000 0.667 60 V HN 0.319 nan 8.190 nan 0.000 0.461 61 F N 0.462 120.413 119.950 0.002 0.000 2.060 61 F HA -0.125 4.402 4.527 -0.000 0.000 0.295 61 F C 2.022 177.823 175.800 0.002 0.000 1.120 61 F CA 1.745 59.746 58.000 0.002 0.000 1.205 61 F CB -0.248 38.752 39.000 -0.000 0.000 0.986 61 F HN 0.022 nan 8.300 nan 0.000 0.470 62 L N 0.030 121.269 121.223 0.028 0.000 2.201 62 L HA -0.166 4.174 4.340 0.000 0.000 0.212 62 L C 2.123 178.930 176.870 -0.105 0.000 1.105 62 L CA 1.322 56.117 54.840 -0.075 0.000 0.775 62 L CB -0.717 41.368 42.059 0.044 0.000 0.913 62 L HN 0.181 nan 8.230 nan 0.000 0.440 63 E N -0.125 120.039 120.200 -0.061 0.000 2.338 63 E HA -0.139 4.211 4.350 0.000 0.000 0.197 63 E C 1.557 178.103 176.600 -0.090 0.000 1.007 63 E CA 0.508 56.876 56.400 -0.053 0.000 0.849 63 E CB 0.061 29.748 29.700 -0.021 0.000 0.774 63 E HN 0.511 nan 8.360 nan 0.000 0.506 64 N N -0.233 118.372 118.700 -0.159 0.000 2.278 64 N HA -0.064 4.676 4.740 0.000 0.000 0.181 64 N C 1.854 177.246 175.510 -0.197 0.000 1.023 64 N CA 0.664 53.610 53.050 -0.172 0.000 0.862 64 N CB -0.141 38.243 38.487 -0.171 0.000 1.003 64 N HN -0.015 nan 8.380 nan 0.000 0.431 65 V N 1.829 121.550 119.914 -0.322 0.000 2.515 65 V HA -0.108 4.012 4.120 0.000 0.000 0.250 65 V C 2.015 178.040 176.094 -0.115 0.000 1.058 65 V CA 1.208 63.360 62.300 -0.247 0.000 1.064 65 V CB -0.492 31.120 31.823 -0.352 0.000 0.675 65 V HN 0.204 nan 8.190 nan 0.000 0.461 66 I N -0.570 119.938 120.570 -0.105 0.000 2.703 66 I HA -0.036 4.134 4.170 0.000 0.000 0.259 66 I C 2.585 178.684 176.117 -0.030 0.000 1.151 66 I CA 0.819 62.090 61.300 -0.048 0.000 1.470 66 I CB -0.506 37.471 38.000 -0.039 0.000 1.112 66 I HN 0.104 nan 8.210 nan 0.000 0.437 67 R N 1.432 121.905 120.500 -0.045 0.000 2.103 67 R HA -0.230 4.110 4.340 0.000 0.000 0.242 67 R C 1.559 177.837 176.300 -0.036 0.000 1.142 67 R CA 2.282 58.359 56.100 -0.039 0.000 0.960 67 R CB -0.146 30.127 30.300 -0.046 0.000 0.858 67 R HN 0.293 nan 8.270 nan 0.000 0.439 68 D N -0.242 120.141 120.400 -0.029 0.000 2.110 68 D HA 0.007 4.647 4.640 0.000 0.000 0.202 68 D C 1.786 178.146 176.300 0.100 0.000 0.975 68 D CA 1.457 55.455 54.000 -0.004 0.000 0.839 68 D CB -0.330 40.490 40.800 0.034 0.000 0.996 68 D HN 0.329 nan 8.370 nan 0.000 0.464 69 A N 0.583 123.477 122.820 0.123 0.000 1.884 69 A HA -0.219 4.101 4.320 0.000 0.000 0.219 69 A C 2.468 180.144 177.584 0.154 0.000 1.197 69 A CA 1.784 53.922 52.037 0.169 0.000 0.637 69 A CB -1.041 17.996 19.000 0.062 0.000 0.827 69 A HN 0.160 nan 8.150 nan 0.000 0.450 70 V N -0.335 119.621 119.914 0.070 0.000 2.343 70 V HA -0.252 3.868 4.120 0.000 0.000 0.247 70 V C 2.763 178.883 176.094 0.044 0.000 1.051 70 V CA 2.524 64.853 62.300 0.049 0.000 1.036 70 V CB -1.249 30.585 31.823 0.017 0.000 0.654 70 V HN 0.670 nan 8.190 nan 0.000 0.451 71 T N -0.828 113.723 114.554 -0.006 0.000 2.607 71 T HA -0.285 4.066 4.350 0.000 0.000 0.267 71 T C 1.696 176.381 174.700 -0.024 0.000 1.049 71 T CA 2.327 64.388 62.100 -0.065 0.000 1.162 71 T CB -0.545 68.212 68.868 -0.184 0.000 0.863 71 T HN 0.514 nan 8.240 nan 0.000 0.424 72 Y N 1.814 122.149 120.300 0.059 0.000 2.181 72 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 72 Y C 3.027 178.984 175.900 0.095 0.000 1.179 72 Y CA 1.446 59.588 58.100 0.071 0.000 1.179 72 Y CB -0.962 37.552 38.460 0.089 0.000 0.973 72 Y HN 0.280 nan 8.280 nan 0.000 0.519 73 T N -0.954 113.725 114.554 0.209 0.000 2.812 73 T HA -0.148 4.202 4.350 0.000 0.000 0.264 73 T C 1.529 176.297 174.700 0.114 0.000 1.042 73 T CA 1.391 63.575 62.100 0.141 0.000 1.140 73 T CB -0.250 68.674 68.868 0.093 0.000 0.870 73 T HN 0.394 nan 8.240 nan 0.000 0.445 74 E N 0.184 120.438 120.200 0.091 0.000 2.077 74 E HA -0.199 4.151 4.350 0.000 0.000 0.193 74 E C 2.242 178.892 176.600 0.083 0.000 0.989 74 E CA 0.947 57.383 56.400 0.060 0.000 0.800 74 E CB -0.152 29.565 29.700 0.028 0.000 0.746 74 E HN 0.471 nan 8.360 nan 0.000 0.452 75 H N 0.427 119.513 119.070 0.026 0.000 2.326 75 H HA 0.066 4.622 4.556 -0.000 0.000 0.301 75 H C 1.510 176.870 175.328 0.053 0.000 1.081 75 H CA 1.569 57.635 56.048 0.030 0.000 1.334 75 H CB -0.059 29.717 29.762 0.023 0.000 1.385 75 H HN 0.115 nan 8.280 nan 0.000 0.504 76 A N 1.080 124.098 122.820 0.330 0.000 2.247 76 A HA 0.003 4.323 4.320 0.000 0.000 0.205 76 A C 0.705 178.364 177.584 0.125 0.000 1.261 76 A CA 0.417 52.592 52.037 0.231 0.000 0.853 76 A CB -0.736 18.373 19.000 0.181 0.000 0.793 76 A HN 0.533 nan 8.150 nan 0.000 0.487 77 K N -0.579 119.872 120.400 0.085 0.000 3.490 77 K HA -0.200 4.120 4.320 0.000 0.000 0.273 77 K C -0.224 176.401 176.600 0.043 0.000 0.916 77 K CA 0.954 57.264 56.287 0.039 0.000 0.718 77 K CB -1.146 31.365 32.500 0.019 0.000 1.477 77 K HN 0.693 nan 8.250 nan 0.000 0.452 78 R N 0.154 120.684 120.500 0.050 0.000 2.854 78 R HA 0.314 4.654 4.340 0.000 0.000 0.271 78 R C 0.437 176.758 176.300 0.034 0.000 0.994 78 R CA -1.032 55.094 56.100 0.043 0.000 0.945 78 R CB 1.203 31.536 30.300 0.054 0.000 1.194 78 R HN 0.069 nan 8.270 nan 0.000 0.476 79 K N 0.363 120.779 120.400 0.027 0.000 2.373 79 K HA 0.166 4.486 4.320 0.000 0.000 0.202 79 K C -0.377 176.236 176.600 0.021 0.000 1.025 79 K CA 0.287 56.586 56.287 0.021 0.000 1.115 79 K CB 1.147 33.656 32.500 0.016 0.000 0.858 79 K HN 0.435 nan 8.250 nan 0.000 0.525 80 T N 1.390 115.960 114.554 0.025 0.000 2.841 80 T HA 0.266 4.616 4.350 0.000 0.000 0.285 80 T C -0.214 174.502 174.700 0.027 0.000 0.991 80 T CA -0.637 61.476 62.100 0.022 0.000 0.966 80 T CB 2.427 71.307 68.868 0.019 0.000 0.962 80 T HN -0.229 nan 8.240 nan 0.000 0.438 81 V N 4.525 124.451 119.914 0.021 0.000 2.455 81 V HA 0.402 4.522 4.120 0.000 0.000 0.273 81 V C 0.970 177.067 176.094 0.006 0.000 1.045 81 V CA -0.553 61.760 62.300 0.021 0.000 0.976 81 V CB 0.537 32.369 31.823 0.015 0.000 0.993 81 V HN 1.101 nan 8.190 nan 0.000 0.475 82 T N 2.025 116.580 114.554 0.002 0.000 2.943 82 T HA 0.613 4.963 4.350 0.000 0.000 0.284 82 T C 1.306 175.976 174.700 -0.050 0.000 1.015 82 T CA -0.082 62.008 62.100 -0.016 0.000 1.042 82 T CB 1.872 70.731 68.868 -0.016 0.000 1.055 82 T HN 0.682 nan 8.240 nan 0.000 0.500 83 A N 1.495 124.288 122.820 -0.045 0.000 1.986 83 A HA -0.096 4.224 4.320 0.000 0.000 0.220 83 A C 2.211 179.710 177.584 -0.141 0.000 1.171 83 A CA 1.412 53.407 52.037 -0.069 0.000 0.640 83 A CB -0.880 18.140 19.000 0.035 0.000 0.811 83 A HN 0.772 nan 8.150 nan 0.000 0.451 84 M N -0.390 119.095 119.600 -0.190 0.000 2.319 84 M HA -0.072 4.408 4.480 0.000 0.000 0.265 84 M C 1.180 177.176 176.300 -0.507 0.000 1.068 84 M CA 1.146 56.188 55.300 -0.430 0.000 1.118 84 M CB -1.325 31.010 32.600 -0.441 0.000 1.395 84 M HN 0.326 nan 8.290 nan 0.000 0.435 85 D N 0.128 120.407 120.400 -0.201 0.000 2.123 85 D HA -0.073 4.567 4.640 0.000 0.000 0.200 85 D C 2.290 178.567 176.300 -0.038 0.000 0.976 85 D CA 0.879 54.847 54.000 -0.053 0.000 0.831 85 D CB -0.223 40.622 40.800 0.075 0.000 0.974 85 D HN 0.085 nan 8.370 nan 0.000 0.469 86 V N 0.659 120.528 119.914 -0.074 0.000 2.282 86 V HA -0.227 3.893 4.120 0.000 0.000 0.249 86 V C 2.585 178.630 176.094 -0.082 0.000 1.057 86 V CA 1.231 63.487 62.300 -0.074 0.000 1.032 86 V CB -0.447 31.305 31.823 -0.120 0.000 0.645 86 V HN 0.076 nan 8.190 nan 0.000 0.447 87 V N -1.459 118.360 119.914 -0.158 0.000 2.515 87 V HA -0.256 3.864 4.120 0.000 0.000 0.250 87 V C 2.054 178.131 176.094 -0.028 0.000 1.058 87 V CA 1.873 64.104 62.300 -0.115 0.000 1.064 87 V CB -0.732 30.994 31.823 -0.162 0.000 0.675 87 V HN 0.585 nan 8.190 nan 0.000 0.461 88 Y N -0.137 120.075 120.300 -0.147 0.000 2.293 88 Y HA -0.161 4.388 4.550 -0.000 0.000 0.291 88 Y C 2.522 178.367 175.900 -0.091 0.000 1.137 88 Y CA 0.533 58.488 58.100 -0.242 0.000 1.202 88 Y CB -0.190 37.870 38.460 -0.666 0.000 0.990 88 Y HN 0.285 nan 8.280 nan 0.000 0.537 89 A N 0.774 123.687 122.820 0.155 0.000 1.832 89 A HA -0.180 4.140 4.320 0.000 0.000 0.214 89 A C 2.116 179.758 177.584 0.097 0.000 1.200 89 A CA 1.449 53.600 52.037 0.190 0.000 0.610 89 A CB -1.179 17.899 19.000 0.130 0.000 0.842 89 A HN 0.410 nan 8.150 nan 0.000 0.444 90 L N -0.293 120.959 121.223 0.048 0.000 2.011 90 L HA -0.353 3.987 4.340 0.000 0.000 0.225 90 L C 2.633 179.546 176.870 0.071 0.000 1.084 90 L CA 2.441 57.309 54.840 0.046 0.000 0.791 90 L CB -0.638 41.450 42.059 0.048 0.000 0.898 90 L HN 0.550 nan 8.230 nan 0.000 0.440 91 K N 0.021 120.476 120.400 0.092 0.000 2.074 91 K HA -0.226 4.094 4.320 0.000 0.000 0.209 91 K C 2.330 178.979 176.600 0.082 0.000 1.048 91 K CA 1.427 57.771 56.287 0.096 0.000 0.926 91 K CB -0.157 32.418 32.500 0.126 0.000 0.713 91 K HN 0.095 nan 8.250 nan 0.000 0.444 92 R N 0.208 120.767 120.500 0.098 0.000 2.113 92 R HA -0.149 4.191 4.340 0.000 0.000 0.244 92 R C 1.468 177.803 176.300 0.058 0.000 1.142 92 R CA 1.986 58.140 56.100 0.090 0.000 0.953 92 R CB -0.166 30.213 30.300 0.132 0.000 0.860 92 R HN 0.492 nan 8.270 nan 0.000 0.438 93 Q N -0.368 119.463 119.800 0.051 0.000 2.225 93 Q HA 0.120 4.460 4.340 0.000 0.000 0.222 93 Q C 0.462 176.491 176.000 0.049 0.000 0.887 93 Q CA 0.494 56.319 55.803 0.037 0.000 0.958 93 Q CB 0.900 29.646 28.738 0.014 0.000 1.058 93 Q HN 0.501 nan 8.270 nan 0.000 0.459 94 G N 2.590 111.420 108.800 0.050 0.000 2.356 94 G HA2 -0.311 3.649 3.960 0.000 0.000 0.296 94 G HA3 -0.311 3.649 3.960 0.000 0.000 0.296 94 G C 0.162 175.093 174.900 0.052 0.000 1.022 94 G CA 0.214 45.342 45.100 0.046 0.000 0.961 94 G HN 0.368 nan 8.290 nan 0.000 0.510 95 R N 0.228 120.766 120.500 0.064 0.000 2.881 95 R HA 0.183 4.523 4.340 0.000 0.000 0.331 95 R C 0.205 176.536 176.300 0.052 0.000 1.207 95 R CA -0.415 55.728 56.100 0.072 0.000 1.265 95 R CB 0.357 30.743 30.300 0.144 0.000 1.351 95 R HN 0.249 nan 8.270 nan 0.000 0.613 96 T N 2.060 116.630 114.554 0.028 0.000 2.905 96 T HA -0.015 4.335 4.350 0.000 0.000 0.299 96 T C -0.016 174.682 174.700 -0.005 0.000 1.024 96 T CA 0.550 62.670 62.100 0.033 0.000 1.151 96 T CB 0.479 69.365 68.868 0.030 0.000 0.987 96 T HN 0.187 nan 8.240 nan 0.000 0.535 97 L N 5.205 126.476 121.223 0.081 0.000 2.333 97 L HA 0.510 4.850 4.340 0.000 0.000 0.280 97 L C -1.299 175.758 176.870 0.313 0.000 1.004 97 L CA -0.746 54.163 54.840 0.116 0.000 0.820 97 L CB 0.757 42.887 42.059 0.118 0.000 1.247 97 L HN 0.456 nan 8.230 nan 0.000 0.416 98 Y N 3.630 123.987 120.300 0.095 0.000 2.352 98 Y HA 0.661 5.211 4.550 0.001 0.000 0.326 98 Y C 1.238 177.203 175.900 0.108 0.000 1.166 98 Y CA -1.121 57.027 58.100 0.080 0.000 1.182 98 Y CB 1.780 40.266 38.460 0.043 0.000 1.216 98 Y HN 0.736 nan 8.280 nan 0.000 0.474 99 G N 0.714 109.631 108.800 0.194 0.000 2.260 99 G HA2 -0.216 3.744 3.960 0.000 0.000 0.179 99 G HA3 -0.216 3.744 3.960 0.000 0.000 0.179 99 G C 0.004 174.706 174.900 -0.330 0.000 1.002 99 G CA -0.385 44.686 45.100 -0.048 0.000 0.677 99 G HN 0.487 nan 8.290 nan 0.000 0.486 100 F N 1.382 121.337 119.950 0.008 0.000 2.817 100 F HA 0.529 5.056 4.527 -0.000 0.000 0.319 100 F C 1.221 176.986 175.800 -0.057 0.000 1.136 100 F CA 0.640 58.627 58.000 -0.022 0.000 1.177 100 F CB 1.496 40.484 39.000 -0.021 0.000 1.088 100 F HN 0.864 nan 8.300 nan 0.000 0.520 101 G N -0.108 108.719 108.800 0.044 0.000 2.603 101 G HA2 0.424 4.384 3.960 0.000 0.000 0.686 101 G HA3 0.424 4.384 3.960 0.000 0.000 0.686 101 G C -0.191 174.691 174.900 -0.030 0.000 1.286 101 G CA -0.331 44.760 45.100 -0.016 0.000 0.871 101 G HN 1.144 nan 8.290 nan 0.000 0.568 102 G N 0.000 108.767 108.800 -0.055 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925