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 3a0b_1_U DATA FIRST_RESID 37 DATA SEQUENCE EELVNVVDEK LGTAYGEKID LNNTNIAAFI QYRGLYPTLA KLIVKNAPYE DATA SEQUENCE SVEDVLNIPG LTERQKQILR ENLEHFTVTE VETALVEGGD RYNNGLYK 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.601 176.600 0.001 0.000 1.382 37 E CA 0.000 56.401 56.400 0.001 0.000 0.976 37 E CB 0.000 29.700 29.700 0.001 0.000 0.812 38 E N 2.262 122.463 120.200 0.001 0.000 2.366 38 E HA 0.580 4.930 4.350 0.000 0.000 0.278 38 E C -0.837 175.763 176.600 0.001 0.000 0.923 38 E CA -1.266 55.135 56.400 0.001 0.000 0.761 38 E CB 1.272 30.974 29.700 0.002 0.000 1.231 38 E HN 0.118 nan 8.360 nan 0.000 0.443 39 L N -0.044 121.180 121.223 0.001 0.000 2.360 39 L HA 0.808 5.148 4.340 0.000 0.000 0.271 39 L C -0.408 176.463 176.870 0.002 0.000 1.057 39 L CA -1.049 53.791 54.840 0.001 0.000 0.803 39 L CB 0.982 43.041 42.059 -0.000 0.000 1.207 39 L HN 0.494 nan 8.230 nan 0.000 0.445 40 V N 0.316 120.231 119.914 0.002 0.000 3.049 40 V HA 0.414 4.535 4.120 0.000 0.000 0.309 40 V C -0.262 175.834 176.094 0.003 0.000 1.148 40 V CA -0.844 61.458 62.300 0.004 0.000 0.990 40 V CB 2.094 33.921 31.823 0.006 0.000 1.039 40 V HN 0.891 nan 8.190 nan 0.000 0.430 41 N N 1.636 120.340 118.700 0.006 0.000 2.434 41 N HA -0.003 4.737 4.740 0.000 0.000 0.268 41 N C 1.156 176.670 175.510 0.007 0.000 1.256 41 N CA 0.579 53.633 53.050 0.007 0.000 0.914 41 N CB 1.698 40.192 38.487 0.012 0.000 1.088 41 N HN 0.720 nan 8.380 nan 0.000 0.478 42 V N 3.144 123.058 119.914 0.001 0.000 2.261 42 V HA -0.177 3.943 4.120 0.000 0.000 0.246 42 V C 2.051 178.144 176.094 -0.002 0.000 1.047 42 V CA 1.336 63.632 62.300 -0.006 0.000 1.015 42 V CB -0.849 30.963 31.823 -0.018 0.000 0.642 42 V HN 0.378 nan 8.190 nan 0.000 0.446 43 V N 3.011 122.928 119.914 0.005 0.000 2.214 43 V HA -0.267 3.853 4.120 0.000 0.000 0.244 43 V C 2.690 178.831 176.094 0.078 0.000 1.045 43 V CA 2.712 65.029 62.300 0.028 0.000 0.993 43 V CB -1.142 30.705 31.823 0.040 0.000 0.633 43 V HN 0.881 nan 8.190 nan 0.000 0.449 44 D N -0.026 120.416 120.400 0.069 0.000 2.389 44 D HA -0.250 4.390 4.640 0.000 0.000 0.221 44 D C 1.795 178.134 176.300 0.065 0.000 0.974 44 D CA 1.361 55.404 54.000 0.072 0.000 0.923 44 D CB -0.493 40.333 40.800 0.043 0.000 0.892 44 D HN 0.699 nan 8.370 nan 0.000 0.518 45 E N 0.193 120.425 120.200 0.054 0.000 2.385 45 E HA -0.065 4.285 4.350 0.000 0.000 0.194 45 E C 1.752 178.391 176.600 0.064 0.000 1.013 45 E CA 0.111 56.538 56.400 0.045 0.000 0.866 45 E CB 0.078 29.795 29.700 0.028 0.000 0.832 45 E HN 0.188 nan 8.360 nan 0.000 0.500 46 K N 0.422 120.878 120.400 0.094 0.000 2.288 46 K HA 0.006 4.326 4.320 0.000 0.000 0.201 46 K C 1.861 178.586 176.600 0.208 0.000 1.048 46 K CA 0.305 56.676 56.287 0.141 0.000 0.956 46 K CB 0.127 32.703 32.500 0.127 0.000 0.746 46 K HN 0.196 nan 8.250 nan 0.000 0.461 47 L N -0.278 121.046 121.223 0.169 0.000 2.450 47 L HA -0.079 4.261 4.340 0.000 0.000 0.224 47 L C 1.899 178.802 176.870 0.056 0.000 1.149 47 L CA 1.010 55.904 54.840 0.089 0.000 0.816 47 L CB -0.414 41.672 42.059 0.045 0.000 0.932 47 L HN 0.285 nan 8.230 nan 0.000 0.449 48 G N -0.690 108.149 108.800 0.063 0.000 3.233 48 G HA2 0.077 4.037 3.960 0.000 0.000 0.227 48 G HA3 0.077 4.037 3.960 0.000 0.000 0.227 48 G C 0.855 175.785 174.900 0.051 0.000 1.175 48 G CA 0.672 45.799 45.100 0.045 0.000 0.781 48 G HN 0.425 nan 8.290 nan 0.000 0.542 49 T N -3.549 111.048 114.554 0.072 0.000 2.548 49 T HA 0.671 5.021 4.350 0.000 0.000 0.214 49 T C 1.948 176.697 174.700 0.083 0.000 0.873 49 T CA 0.720 62.864 62.100 0.074 0.000 1.180 49 T CB 0.677 69.596 68.868 0.085 0.000 1.960 49 T HN 0.086 nan 8.240 nan 0.000 0.505 50 A N 0.334 123.215 122.820 0.102 0.000 1.826 50 A HA 0.179 4.499 4.320 0.000 0.000 0.214 50 A C 1.108 178.774 177.584 0.136 0.000 1.212 50 A CA 0.888 52.991 52.037 0.110 0.000 0.605 50 A CB -1.554 17.516 19.000 0.116 0.000 0.861 50 A HN 0.843 nan 8.150 nan 0.000 0.447 51 Y N 1.205 121.525 120.300 0.035 0.000 2.802 51 Y HA 0.315 4.865 4.550 0.000 0.000 0.351 51 Y C 0.901 176.815 175.900 0.023 0.000 1.237 51 Y CA 0.500 58.615 58.100 0.025 0.000 1.599 51 Y CB -0.458 38.007 38.460 0.009 0.000 1.214 51 Y HN 0.711 nan 8.280 nan 0.000 0.520 52 G N 4.473 113.098 108.800 -0.293 0.000 2.192 52 G HA2 -0.131 3.829 3.960 0.000 0.000 0.152 52 G HA3 -0.131 3.829 3.960 0.000 0.000 0.152 52 G C 0.080 174.922 174.900 -0.097 0.000 1.057 52 G CA 0.108 45.055 45.100 -0.254 0.000 0.748 52 G HN 0.809 nan 8.290 nan 0.000 0.488 53 E N -1.354 118.811 120.200 -0.058 0.000 1.376 53 E HA 0.078 4.428 4.350 0.000 0.000 0.202 53 E C 0.537 177.176 176.600 0.066 0.000 0.934 53 E CA 0.371 56.776 56.400 0.010 0.000 0.997 53 E CB -0.063 29.653 29.700 0.027 0.000 4.505 53 E HN 0.400 nan 8.360 nan 0.000 0.688 54 K N -0.027 120.417 120.400 0.074 0.000 2.056 54 K HA 0.556 4.876 4.320 0.000 0.000 0.252 54 K C -0.885 175.799 176.600 0.140 0.000 0.900 54 K CA -0.847 55.535 56.287 0.158 0.000 0.763 54 K CB 1.262 33.866 32.500 0.174 0.000 1.558 54 K HN -0.073 nan 8.250 nan 0.000 0.448 55 I N 1.983 122.671 120.570 0.197 0.000 2.389 55 I HA 0.100 4.270 4.170 0.000 0.000 0.288 55 I C -0.918 175.280 176.117 0.134 0.000 0.999 55 I CA -0.575 60.808 61.300 0.139 0.000 1.129 55 I CB 1.605 39.696 38.000 0.152 0.000 1.288 55 I HN 0.486 nan 8.210 nan 0.000 0.444 56 D N 7.708 128.193 120.400 0.143 0.000 2.374 56 D HA 0.118 4.758 4.640 0.000 0.000 0.240 56 D C 1.040 177.391 176.300 0.085 0.000 1.229 56 D CA -0.138 53.949 54.000 0.146 0.000 0.895 56 D CB 1.000 41.917 40.800 0.195 0.000 1.046 56 D HN 0.478 nan 8.370 nan 0.000 0.498 57 L N 3.228 124.517 121.223 0.110 0.000 2.556 57 L HA -0.127 4.213 4.340 0.000 0.000 0.230 57 L C 1.568 178.575 176.870 0.228 0.000 1.163 57 L CA 0.729 55.665 54.840 0.159 0.000 0.819 57 L CB -0.320 41.837 42.059 0.164 0.000 0.939 57 L HN 0.413 nan 8.230 nan 0.000 0.452 58 N N -1.466 117.307 118.700 0.122 0.000 2.197 58 N HA 0.070 4.810 4.740 0.000 0.000 0.201 58 N C 0.455 175.941 175.510 -0.040 0.000 1.148 58 N CA -0.011 53.060 53.050 0.036 0.000 0.883 58 N CB 0.476 38.976 38.487 0.021 0.000 1.012 58 N HN 0.405 nan 8.380 nan 0.000 0.507 59 N N 0.172 118.839 118.700 -0.055 0.000 3.137 59 N HA -0.018 4.722 4.740 0.000 0.000 0.265 59 N C -0.166 175.289 175.510 -0.092 0.000 0.926 59 N CA 0.361 53.337 53.050 -0.123 0.000 1.169 59 N CB -0.536 37.786 38.487 -0.275 0.000 1.394 59 N HN -0.204 nan 8.380 nan 0.000 1.009 60 T N 3.727 118.292 114.554 0.018 0.000 2.626 60 T HA -0.142 4.208 4.350 0.000 0.000 0.232 60 T C 0.547 175.198 174.700 -0.082 0.000 1.014 60 T CA 0.464 62.637 62.100 0.121 0.000 1.159 60 T CB -0.379 68.524 68.868 0.058 0.000 1.026 60 T HN 0.398 nan 8.240 nan 0.000 0.449 61 N N 3.121 121.794 118.700 -0.046 0.000 2.441 61 N HA -0.027 4.713 4.740 0.000 0.000 0.251 61 N C 1.245 176.616 175.510 -0.231 0.000 1.242 61 N CA -0.234 52.752 53.050 -0.108 0.000 0.898 61 N CB 0.384 38.846 38.487 -0.042 0.000 1.100 61 N HN 0.740 nan 8.380 nan 0.000 0.443 62 I N 2.041 122.458 120.570 -0.255 0.000 2.315 62 I HA -0.296 3.874 4.170 0.000 0.000 0.251 62 I C 1.788 177.831 176.117 -0.124 0.000 1.125 62 I CA 1.530 62.652 61.300 -0.296 0.000 1.392 62 I CB -0.267 37.591 38.000 -0.236 0.000 1.065 62 I HN 0.758 nan 8.210 nan 0.000 0.424 63 A N 0.112 122.934 122.820 0.003 0.000 2.247 63 A HA 0.218 4.538 4.320 0.000 0.000 0.205 63 A C 1.796 179.406 177.584 0.044 0.000 1.261 63 A CA 0.997 53.102 52.037 0.114 0.000 0.853 63 A CB -0.695 18.356 19.000 0.086 0.000 0.793 63 A HN 0.520 nan 8.150 nan 0.000 0.487 64 A N -1.740 121.048 122.820 -0.053 0.000 2.348 64 A HA 0.449 4.769 4.320 0.000 0.000 0.224 64 A C 1.130 178.826 177.584 0.186 0.000 1.227 64 A CA -0.171 51.861 52.037 -0.008 0.000 0.885 64 A CB -0.315 18.628 19.000 -0.094 0.000 0.933 64 A HN 0.538 nan 8.150 nan 0.000 0.506 65 F N -0.357 119.681 119.950 0.146 0.000 2.797 65 F HA 0.181 4.708 4.527 0.000 0.000 0.302 65 F C 1.426 177.370 175.800 0.240 0.000 1.130 65 F CA 0.097 58.207 58.000 0.183 0.000 1.387 65 F CB 0.186 39.261 39.000 0.125 0.000 1.107 65 F HN 0.209 nan 8.300 nan 0.000 0.577 66 I N -0.581 120.186 120.570 0.329 0.000 3.030 66 I HA -0.164 4.006 4.170 0.000 0.000 0.270 66 I C 2.260 178.435 176.117 0.096 0.000 1.211 66 I CA 0.491 61.871 61.300 0.133 0.000 1.479 66 I CB -0.346 37.599 38.000 -0.092 0.000 1.105 66 I HN 0.114 nan 8.210 nan 0.000 0.447 67 Q N 0.629 120.501 119.800 0.120 0.000 2.376 67 Q HA -0.151 4.189 4.340 0.000 0.000 0.211 67 Q C -0.556 175.254 176.000 -0.316 0.000 0.986 67 Q CA 1.369 57.129 55.803 -0.071 0.000 0.886 67 Q CB 0.221 28.949 28.738 -0.018 0.000 0.927 67 Q HN 0.431 nan 8.270 nan 0.000 0.457 68 Y N -1.236 119.091 120.300 0.046 0.000 2.609 68 Y HA 0.333 4.883 4.550 0.000 0.000 0.342 68 Y C -0.562 175.359 175.900 0.035 0.000 1.058 68 Y CA -1.447 56.659 58.100 0.010 0.000 1.055 68 Y CB 0.976 39.434 38.460 -0.004 0.000 1.292 68 Y HN -0.114 nan 8.280 nan 0.000 0.476 69 R N 0.301 120.909 120.500 0.180 0.000 2.404 69 R HA 0.609 4.949 4.340 0.000 0.000 0.291 69 R C 0.559 176.916 176.300 0.095 0.000 1.025 69 R CA 0.115 56.282 56.100 0.111 0.000 0.991 69 R CB 0.979 31.320 30.300 0.067 0.000 1.053 69 R HN 1.051 nan 8.270 nan 0.000 0.479 70 G N 1.973 110.821 108.800 0.081 0.000 2.143 70 G HA2 -0.248 3.712 3.960 0.000 0.000 0.249 70 G HA3 -0.248 3.712 3.960 0.000 0.000 0.249 70 G C 0.060 174.988 174.900 0.047 0.000 0.981 70 G CA 0.350 45.484 45.100 0.057 0.000 0.665 70 G HN 0.512 nan 8.290 nan 0.000 0.528 71 L N -1.701 119.568 121.223 0.076 0.000 2.445 71 L HA 0.380 4.720 4.340 0.000 0.000 0.207 71 L C 2.088 178.985 176.870 0.045 0.000 1.053 71 L CA 0.948 55.795 54.840 0.011 0.000 0.841 71 L CB -0.947 41.102 42.059 -0.016 0.000 1.074 71 L HN 0.273 nan 8.230 nan 0.000 0.479 72 Y N 1.616 121.947 120.300 0.052 0.000 2.274 72 Y HA -0.228 4.322 4.550 0.000 0.000 0.185 72 Y C -0.556 175.386 175.900 0.069 0.000 0.878 72 Y CA 1.449 59.606 58.100 0.096 0.000 0.853 72 Y CB -1.592 36.931 38.460 0.104 0.000 0.922 72 Y HN -0.031 nan 8.280 nan 0.000 0.590 73 P HA -0.377 nan 4.420 nan 0.000 0.225 73 P C 1.345 178.524 177.300 -0.202 0.000 0.859 73 P CA 3.807 66.807 63.100 -0.167 0.000 1.075 73 P CB -0.593 31.147 31.700 0.066 0.000 0.699 74 T N -4.588 109.909 114.554 -0.095 0.000 3.115 74 T HA 0.111 4.461 4.350 0.000 0.000 0.235 74 T C 1.860 176.514 174.700 -0.077 0.000 0.999 74 T CA 0.373 62.430 62.100 -0.071 0.000 1.276 74 T CB -1.223 67.626 68.868 -0.032 0.000 0.967 74 T HN -0.046 nan 8.240 nan 0.000 0.420 75 L N 1.704 122.882 121.223 -0.076 0.000 2.054 75 L HA -0.264 4.076 4.340 0.000 0.000 0.220 75 L C 3.286 180.076 176.870 -0.133 0.000 1.081 75 L CA 1.926 56.702 54.840 -0.107 0.000 0.780 75 L CB -0.964 41.011 42.059 -0.140 0.000 0.893 75 L HN 0.543 nan 8.230 nan 0.000 0.438 76 A N -0.227 122.517 122.820 -0.127 0.000 1.865 76 A HA -0.303 4.017 4.320 0.000 0.000 0.217 76 A C 2.375 179.987 177.584 0.045 0.000 1.191 76 A CA 2.248 54.333 52.037 0.079 0.000 0.623 76 A CB -0.589 18.496 19.000 0.143 0.000 0.826 76 A HN 0.383 nan 8.150 nan 0.000 0.444 77 K N -0.542 119.820 120.400 -0.064 0.000 2.074 77 K HA -0.153 4.167 4.320 0.000 0.000 0.209 77 K C 1.937 178.546 176.600 0.015 0.000 1.048 77 K CA 1.620 57.884 56.287 -0.038 0.000 0.926 77 K CB -0.327 32.156 32.500 -0.028 0.000 0.713 77 K HN 0.506 nan 8.250 nan 0.000 0.444 78 L N 0.725 121.956 121.223 0.014 0.000 1.973 78 L HA -0.181 4.160 4.340 0.000 0.000 0.208 78 L C 2.420 179.344 176.870 0.089 0.000 1.073 78 L CA 1.166 56.032 54.840 0.043 0.000 0.746 78 L CB -0.459 41.611 42.059 0.018 0.000 0.891 78 L HN 0.208 nan 8.230 nan 0.000 0.433 79 I N -0.571 120.041 120.570 0.071 0.000 2.227 79 I HA -0.383 3.787 4.170 0.000 0.000 0.250 79 I C 2.303 178.578 176.117 0.263 0.000 1.087 79 I CA 1.519 62.906 61.300 0.146 0.000 1.352 79 I CB -0.363 37.712 38.000 0.126 0.000 1.043 79 I HN 0.139 nan 8.210 nan 0.000 0.425 80 V N -0.022 119.974 119.914 0.137 0.000 2.685 80 V HA -0.122 3.998 4.120 0.000 0.000 0.244 80 V C 2.176 178.307 176.094 0.062 0.000 1.054 80 V CA 1.083 63.408 62.300 0.042 0.000 1.076 80 V CB -0.201 31.512 31.823 -0.183 0.000 0.725 80 V HN 0.258 nan 8.190 nan 0.000 0.467 81 K N 1.064 121.518 120.400 0.091 0.000 2.520 81 K HA -0.077 4.243 4.320 0.000 0.000 0.197 81 K C 0.556 177.210 176.600 0.090 0.000 1.043 81 K CA 0.592 56.957 56.287 0.130 0.000 0.944 81 K CB -0.248 32.327 32.500 0.126 0.000 0.770 81 K HN 0.395 nan 8.250 nan 0.000 0.480 82 N N 0.319 119.078 118.700 0.099 0.000 2.443 82 N HA 0.248 4.988 4.740 0.000 0.000 0.295 82 N C -0.872 174.566 175.510 -0.120 0.000 1.076 82 N CA -0.016 53.070 53.050 0.060 0.000 0.919 82 N CB 1.643 40.264 38.487 0.223 0.000 1.176 82 N HN 0.161 nan 8.380 nan 0.000 0.487 83 A N 2.865 125.570 122.820 -0.192 0.000 2.521 83 A HA 0.172 4.493 4.320 0.000 0.000 0.237 83 A C -1.858 175.370 177.584 -0.594 0.000 1.087 83 A CA -0.512 51.359 52.037 -0.278 0.000 0.777 83 A CB -0.749 18.141 19.000 -0.184 0.000 1.035 83 A HN 0.480 nan 8.150 nan 0.000 0.510 84 P HA -0.004 nan 4.420 nan 0.000 0.267 84 P C -1.198 175.752 177.300 -0.583 0.000 1.195 84 P CA 0.862 63.706 63.100 -0.426 0.000 0.773 84 P CB 0.038 31.629 31.700 -0.182 0.000 0.837 85 Y N -0.327 119.983 120.300 0.017 0.000 2.328 85 Y HA 0.203 4.753 4.550 0.000 0.000 0.337 85 Y C 1.879 177.793 175.900 0.024 0.000 1.008 85 Y CA -0.222 57.893 58.100 0.025 0.000 1.129 85 Y CB 1.114 39.598 38.460 0.039 0.000 1.185 85 Y HN 0.445 nan 8.280 nan 0.000 0.476 86 E N 1.670 121.942 120.200 0.120 0.000 2.338 86 E HA -0.070 4.280 4.350 0.000 0.000 0.197 86 E C -0.390 176.266 176.600 0.094 0.000 1.007 86 E CA 0.645 57.092 56.400 0.079 0.000 0.849 86 E CB 0.328 30.060 29.700 0.052 0.000 0.774 86 E HN 0.644 nan 8.360 nan 0.000 0.506 87 S N -2.307 113.473 115.700 0.134 0.000 2.535 87 S HA 0.170 4.640 4.470 0.000 0.000 0.272 87 S C 0.605 175.274 174.600 0.115 0.000 1.149 87 S CA -0.840 57.423 58.200 0.104 0.000 0.888 87 S CB 1.677 64.919 63.200 0.070 0.000 1.110 87 S HN -0.113 nan 8.310 nan 0.000 0.463 88 V N 1.402 121.371 119.914 0.091 0.000 2.546 88 V HA -0.176 3.944 4.120 0.000 0.000 0.254 88 V C 2.259 178.372 176.094 0.032 0.000 1.076 88 V CA 2.331 64.680 62.300 0.083 0.000 1.087 88 V CB -1.161 30.714 31.823 0.086 0.000 0.674 88 V HN 0.881 nan 8.190 nan 0.000 0.470 89 E N -0.037 120.172 120.200 0.016 0.000 2.112 89 E HA -0.118 4.232 4.350 0.000 0.000 0.190 89 E C 1.808 178.397 176.600 -0.019 0.000 0.979 89 E CA 0.809 57.202 56.400 -0.012 0.000 0.814 89 E CB -0.512 29.183 29.700 -0.009 0.000 0.762 89 E HN 0.562 nan 8.360 nan 0.000 0.460 90 D N -0.183 120.227 120.400 0.016 0.000 2.332 90 D HA -0.167 4.473 4.640 0.000 0.000 0.209 90 D C 1.429 177.711 176.300 -0.030 0.000 0.988 90 D CA 0.651 54.679 54.000 0.047 0.000 0.912 90 D CB 0.029 40.927 40.800 0.164 0.000 0.899 90 D HN 0.015 nan 8.370 nan 0.000 0.477 91 V N 0.073 119.886 119.914 -0.169 0.000 2.220 91 V HA -0.289 3.831 4.120 0.000 0.000 0.246 91 V C 2.260 178.287 176.094 -0.112 0.000 1.049 91 V CA 1.329 63.463 62.300 -0.276 0.000 1.003 91 V CB -0.600 31.104 31.823 -0.199 0.000 0.634 91 V HN 0.196 nan 8.190 nan 0.000 0.444 92 L N 0.739 121.922 121.223 -0.068 0.000 2.283 92 L HA -0.236 4.104 4.340 0.000 0.000 0.217 92 L C 2.022 178.880 176.870 -0.021 0.000 1.104 92 L CA 1.873 56.688 54.840 -0.042 0.000 0.772 92 L CB -1.589 40.447 42.059 -0.039 0.000 0.899 92 L HN 0.413 nan 8.230 nan 0.000 0.439 93 N N 0.306 119.001 118.700 -0.007 0.000 2.022 93 N HA -0.068 4.672 4.740 0.000 0.000 0.194 93 N C 0.607 176.133 175.510 0.026 0.000 1.057 93 N CA 0.501 53.562 53.050 0.018 0.000 0.849 93 N CB -0.421 38.092 38.487 0.043 0.000 1.044 93 N HN 0.167 nan 8.380 nan 0.000 0.424 94 I N 2.255 122.853 120.570 0.047 0.000 2.770 94 I HA -0.197 3.973 4.170 0.000 0.000 0.144 94 I C -2.240 173.898 176.117 0.036 0.000 0.891 94 I CA -0.479 60.857 61.300 0.059 0.000 2.752 94 I CB -0.699 37.331 38.000 0.051 0.000 0.585 94 I HN 0.107 nan 8.210 nan 0.000 0.353 95 P HA 0.073 nan 4.420 nan 0.000 0.259 95 P C 0.881 178.194 177.300 0.021 0.000 1.211 95 P CA 0.850 63.966 63.100 0.026 0.000 0.810 95 P CB 0.416 32.132 31.700 0.028 0.000 0.815 96 G N 1.985 110.793 108.800 0.014 0.000 2.370 96 G HA2 -0.143 3.817 3.960 0.000 0.000 0.174 96 G HA3 -0.143 3.817 3.960 0.000 0.000 0.174 96 G C -0.365 174.538 174.900 0.006 0.000 1.002 96 G CA -0.677 44.429 45.100 0.011 0.000 0.730 96 G HN 0.356 nan 8.290 nan 0.000 0.497 97 L N 2.737 123.962 121.223 0.003 0.000 2.453 97 L HA 0.517 4.857 4.340 0.000 0.000 0.272 97 L C 1.375 178.242 176.870 -0.004 0.000 1.182 97 L CA 0.733 55.571 54.840 -0.003 0.000 0.858 97 L CB 1.030 43.084 42.059 -0.008 0.000 1.120 97 L HN 0.367 nan 8.230 nan 0.000 0.474 98 T N -0.014 114.537 114.554 -0.006 0.000 2.780 98 T HA 0.194 4.544 4.350 0.000 0.000 0.294 98 T C 1.182 175.876 174.700 -0.010 0.000 0.949 98 T CA -0.718 61.379 62.100 -0.006 0.000 1.074 98 T CB 0.831 69.696 68.868 -0.004 0.000 0.910 98 T HN 0.678 nan 8.240 nan 0.000 0.501 99 E N 3.204 123.399 120.200 -0.010 0.000 2.271 99 E HA -0.336 4.014 4.350 0.000 0.000 0.209 99 E C 1.734 178.324 176.600 -0.016 0.000 1.046 99 E CA 1.390 57.782 56.400 -0.013 0.000 0.840 99 E CB -0.462 29.231 29.700 -0.011 0.000 0.738 99 E HN 0.706 nan 8.360 nan 0.000 0.470 100 R N 1.660 122.152 120.500 -0.013 0.000 2.070 100 R HA -0.143 4.197 4.340 0.000 0.000 0.233 100 R C 2.559 178.848 176.300 -0.018 0.000 1.137 100 R CA 2.403 58.495 56.100 -0.014 0.000 0.945 100 R CB -0.533 29.762 30.300 -0.008 0.000 0.845 100 R HN 0.555 nan 8.270 nan 0.000 0.430 101 Q N 0.054 119.844 119.800 -0.018 0.000 2.119 101 Q HA -0.106 4.234 4.340 0.000 0.000 0.201 101 Q C 1.679 177.661 176.000 -0.031 0.000 0.972 101 Q CA 1.210 56.999 55.803 -0.023 0.000 0.847 101 Q CB -0.294 28.432 28.738 -0.021 0.000 0.903 101 Q HN 0.249 nan 8.270 nan 0.000 0.433 102 K N 0.589 120.972 120.400 -0.028 0.000 2.209 102 K HA -0.191 4.129 4.320 0.000 0.000 0.204 102 K C 2.044 178.617 176.600 -0.046 0.000 1.048 102 K CA 1.455 57.721 56.287 -0.034 0.000 0.940 102 K CB 0.026 32.510 32.500 -0.026 0.000 0.729 102 K HN 0.185 nan 8.250 nan 0.000 0.451 103 Q N 1.400 121.175 119.800 -0.041 0.000 1.922 103 Q HA -0.064 4.276 4.340 0.000 0.000 0.201 103 Q C 1.936 177.898 176.000 -0.064 0.000 0.979 103 Q CA 1.346 57.121 55.803 -0.048 0.000 0.841 103 Q CB -0.332 28.386 28.738 -0.034 0.000 0.903 103 Q HN 0.204 nan 8.270 nan 0.000 0.431 104 I N 0.761 121.300 120.570 -0.051 0.000 2.161 104 I HA -0.421 3.749 4.170 0.000 0.000 0.246 104 I C 2.257 178.311 176.117 -0.106 0.000 1.048 104 I CA 1.518 62.784 61.300 -0.057 0.000 1.314 104 I CB -0.781 37.199 38.000 -0.034 0.000 1.014 104 I HN 0.298 nan 8.210 nan 0.000 0.418 105 L N 0.020 121.184 121.223 -0.098 0.000 1.990 105 L HA -0.251 4.089 4.340 0.000 0.000 0.213 105 L C 2.881 179.599 176.870 -0.254 0.000 1.072 105 L CA 1.774 56.529 54.840 -0.141 0.000 0.755 105 L CB -0.794 41.223 42.059 -0.069 0.000 0.889 105 L HN 0.264 nan 8.230 nan 0.000 0.432 106 R N 0.387 120.785 120.500 -0.170 0.000 2.080 106 R HA -0.212 4.128 4.340 0.000 0.000 0.236 106 R C 2.158 178.335 176.300 -0.205 0.000 1.137 106 R CA 2.020 58.017 56.100 -0.172 0.000 0.943 106 R CB -0.373 29.863 30.300 -0.108 0.000 0.846 106 R HN 0.600 nan 8.270 nan 0.000 0.431 107 E N -0.319 119.783 120.200 -0.163 0.000 2.418 107 E HA -0.100 4.250 4.350 0.000 0.000 0.197 107 E C 0.990 177.485 176.600 -0.176 0.000 1.026 107 E CA 0.767 57.085 56.400 -0.137 0.000 0.862 107 E CB 0.012 29.668 29.700 -0.072 0.000 0.799 107 E HN 0.241 nan 8.360 nan 0.000 0.518 108 N N 0.291 118.798 118.700 -0.322 0.000 2.197 108 N HA 0.059 4.799 4.740 0.000 0.000 0.201 108 N C 1.376 176.288 175.510 -0.996 0.000 1.148 108 N CA -0.159 52.617 53.050 -0.456 0.000 0.883 108 N CB 0.375 38.603 38.487 -0.433 0.000 1.012 108 N HN 0.158 nan 8.380 nan 0.000 0.507 109 L N 2.613 123.308 121.223 -0.880 0.000 1.978 109 L HA -0.219 4.121 4.340 0.000 0.000 0.218 109 L C 2.017 178.562 176.870 -0.542 0.000 1.075 109 L CA 2.059 56.401 54.840 -0.831 0.000 0.767 109 L CB -1.048 40.771 42.059 -0.400 0.000 0.890 109 L HN 0.364 nan 8.230 nan 0.000 0.434 110 E N -1.913 118.046 120.200 -0.401 0.000 2.401 110 E HA -0.279 4.071 4.350 0.000 0.000 0.204 110 E C 1.548 177.915 176.600 -0.390 0.000 1.036 110 E CA 1.700 57.890 56.400 -0.350 0.000 0.856 110 E CB -0.346 29.128 29.700 -0.377 0.000 0.770 110 E HN 0.632 nan 8.360 nan 0.000 0.527 111 H N -0.650 118.294 119.070 -0.211 0.000 2.639 111 H HA 0.210 4.766 4.556 0.000 0.000 0.267 111 H C 0.486 175.955 175.328 0.236 0.000 0.958 111 H CA -0.005 56.020 56.048 -0.039 0.000 1.221 111 H CB 0.140 29.727 29.762 -0.292 0.000 1.446 111 H HN 0.145 nan 8.280 nan 0.000 0.512 112 F N 1.485 121.447 119.950 0.020 0.000 2.403 112 F HA 0.283 4.810 4.527 0.000 0.000 0.320 112 F C 0.632 176.461 175.800 0.049 0.000 1.176 112 F CA -0.004 58.024 58.000 0.047 0.000 1.206 112 F CB 1.059 40.059 39.000 -0.000 0.000 1.235 112 F HN -0.126 nan 8.300 nan 0.000 0.565 113 T N 0.327 115.039 114.554 0.264 0.000 2.749 113 T HA 0.504 4.854 4.350 0.000 0.000 0.310 113 T C -1.336 173.459 174.700 0.159 0.000 1.496 113 T CA -0.666 61.538 62.100 0.174 0.000 1.006 113 T CB 2.227 71.183 68.868 0.146 0.000 1.457 113 T HN 0.310 nan 8.240 nan 0.000 0.497 114 V N 1.383 121.376 119.914 0.132 0.000 3.012 114 V HA 0.930 5.050 4.120 0.000 0.000 0.307 114 V C -0.373 175.774 176.094 0.088 0.000 1.166 114 V CA -0.734 61.639 62.300 0.121 0.000 0.974 114 V CB 2.168 34.075 31.823 0.139 0.000 1.040 114 V HN 1.287 nan 8.190 nan 0.000 0.428 115 T N -1.040 113.552 114.554 0.064 0.000 2.762 115 T HA 0.504 4.854 4.350 0.000 0.000 0.301 115 T C -0.894 173.809 174.700 0.006 0.000 1.299 115 T CA -0.825 61.298 62.100 0.038 0.000 1.005 115 T CB 1.908 70.800 68.868 0.041 0.000 1.377 115 T HN 0.499 nan 8.240 nan 0.000 0.504 116 E N 1.659 121.856 120.200 -0.005 0.000 2.708 116 E HA 0.113 4.463 4.350 0.000 0.000 0.260 116 E C 0.985 177.555 176.600 -0.050 0.000 0.937 116 E CA 0.293 56.679 56.400 -0.024 0.000 0.953 116 E CB 0.281 29.968 29.700 -0.023 0.000 0.915 116 E HN 0.718 nan 8.360 nan 0.000 0.487 117 V N 1.136 121.018 119.914 -0.053 0.000 3.332 117 V HA 0.072 4.192 4.120 0.000 0.000 0.305 117 V C 0.605 176.648 176.094 -0.084 0.000 1.114 117 V CA 0.053 62.309 62.300 -0.073 0.000 1.194 117 V CB 0.733 32.518 31.823 -0.064 0.000 1.027 117 V HN 0.548 nan 8.190 nan 0.000 0.492 118 E N 1.375 121.512 120.200 -0.105 0.000 2.409 118 E HA 0.239 4.589 4.350 0.000 0.000 0.259 118 E C 0.928 177.477 176.600 -0.085 0.000 0.932 118 E CA 0.360 56.698 56.400 -0.104 0.000 0.809 118 E CB 1.787 31.396 29.700 -0.151 0.000 1.341 118 E HN 1.054 nan 8.360 nan 0.000 0.405 119 T N 0.883 115.401 114.554 -0.060 0.000 2.653 119 T HA -0.276 4.074 4.350 0.000 0.000 0.267 119 T C 1.592 176.266 174.700 -0.043 0.000 1.037 119 T CA 1.679 63.752 62.100 -0.045 0.000 1.159 119 T CB -0.088 68.759 68.868 -0.035 0.000 0.859 119 T HN 0.324 nan 8.240 nan 0.000 0.449 120 A N 0.289 123.081 122.820 -0.046 0.000 2.169 120 A HA 0.450 4.770 4.320 0.000 0.000 0.212 120 A C 2.267 179.823 177.584 -0.047 0.000 1.153 120 A CA 0.337 52.350 52.037 -0.039 0.000 0.756 120 A CB -0.545 18.436 19.000 -0.033 0.000 0.813 120 A HN 0.544 nan 8.150 nan 0.000 0.471 121 L N -0.357 120.821 121.223 -0.075 0.000 2.375 121 L HA 0.033 4.373 4.340 0.000 0.000 0.215 121 L C 1.420 178.247 176.870 -0.072 0.000 1.108 121 L CA 1.267 56.049 54.840 -0.096 0.000 0.830 121 L CB 0.607 42.548 42.059 -0.196 0.000 0.959 121 L HN 0.406 nan 8.230 nan 0.000 0.457 122 V N -5.961 113.920 119.914 -0.056 0.000 3.329 122 V HA 0.192 4.312 4.120 0.000 0.000 0.317 122 V C 1.294 177.386 176.094 -0.004 0.000 1.495 122 V CA -0.178 62.106 62.300 -0.026 0.000 1.105 122 V CB 0.643 32.446 31.823 -0.033 0.000 0.985 122 V HN 0.044 nan 8.190 nan 0.000 0.475 123 E N 3.497 123.689 120.200 -0.013 0.000 1.993 123 E HA 0.059 4.409 4.350 0.000 0.000 0.198 123 E C 1.845 178.445 176.600 0.001 0.000 0.999 123 E CA 2.063 58.458 56.400 -0.008 0.000 0.850 123 E CB -1.088 28.603 29.700 -0.015 0.000 0.796 123 E HN 0.619 nan 8.360 nan 0.000 0.482 124 G N -0.431 108.367 108.800 -0.003 0.000 2.872 124 G HA2 0.100 4.060 3.960 0.000 0.000 0.246 124 G HA3 0.100 4.060 3.960 0.000 0.000 0.246 124 G C 0.831 175.736 174.900 0.009 0.000 0.789 124 G CA 0.609 45.707 45.100 -0.003 0.000 1.940 124 G HN 0.658 nan 8.290 nan 0.000 0.573 125 G N 0.512 109.323 108.800 0.018 0.000 2.361 125 G HA2 -0.320 3.640 3.960 0.000 0.000 0.294 125 G HA3 -0.320 3.640 3.960 0.000 0.000 0.294 125 G C 0.807 175.773 174.900 0.111 0.000 1.004 125 G CA 0.676 45.803 45.100 0.044 0.000 0.870 125 G HN 0.515 nan 8.290 nan 0.000 0.510 126 D N -0.732 119.717 120.400 0.080 0.000 2.183 126 D HA 0.008 4.648 4.640 0.000 0.000 0.203 126 D C 2.364 178.712 176.300 0.079 0.000 0.969 126 D CA 0.580 54.614 54.000 0.056 0.000 0.842 126 D CB -0.175 40.634 40.800 0.015 0.000 0.957 126 D HN 0.505 nan 8.370 nan 0.000 0.484 127 R N -0.530 120.036 120.500 0.110 0.000 2.103 127 R HA -0.196 4.144 4.340 0.000 0.000 0.242 127 R C 1.772 178.044 176.300 -0.048 0.000 1.142 127 R CA 1.366 57.474 56.100 0.013 0.000 0.960 127 R CB -0.122 30.170 30.300 -0.014 0.000 0.858 127 R HN 0.276 nan 8.270 nan 0.000 0.439 128 Y N -0.450 119.845 120.300 -0.008 0.000 2.174 128 Y HA -0.024 4.526 4.550 0.000 0.000 0.273 128 Y C 1.381 177.295 175.900 0.024 0.000 1.087 128 Y CA 0.572 58.680 58.100 0.012 0.000 1.078 128 Y CB -0.460 38.010 38.460 0.017 0.000 1.010 128 Y HN -0.034 nan 8.280 nan 0.000 0.478 129 N N 1.905 120.733 118.700 0.213 0.000 2.801 129 N HA -0.036 4.704 4.740 0.000 0.000 0.235 129 N C -0.093 175.434 175.510 0.028 0.000 1.069 129 N CA -0.084 53.029 53.050 0.105 0.000 0.946 129 N CB -0.223 38.331 38.487 0.112 0.000 1.212 129 N HN 0.472 nan 8.380 nan 0.000 0.509 130 N N 2.462 121.161 118.700 -0.001 0.000 2.668 130 N HA -0.083 4.657 4.740 0.000 0.000 0.201 130 N C 0.335 175.795 175.510 -0.083 0.000 1.408 130 N CA 0.493 53.526 53.050 -0.027 0.000 0.905 130 N CB -0.667 37.807 38.487 -0.022 0.000 1.093 130 N HN 0.538 nan 8.380 nan 0.000 0.453 131 G N 0.440 109.159 108.800 -0.136 0.000 2.349 131 G HA2 -0.134 3.826 3.960 0.000 0.000 0.223 131 G HA3 -0.134 3.826 3.960 0.000 0.000 0.223 131 G C -0.580 174.146 174.900 -0.290 0.000 0.736 131 G CA 0.529 45.492 45.100 -0.229 0.000 1.073 131 G HN 0.949 nan 8.290 nan 0.000 0.308 132 L N 1.203 122.103 121.223 -0.539 0.000 4.768 132 L HA 0.503 4.843 4.340 0.000 0.000 0.254 132 L C -1.095 175.515 176.870 -0.434 0.000 1.073 132 L CA -1.175 53.431 54.840 -0.391 0.000 1.079 132 L CB 0.174 42.133 42.059 -0.167 0.000 1.842 132 L HN 0.419 nan 8.230 nan 0.000 0.495 133 Y N 2.615 122.920 120.300 0.009 0.000 3.175 133 Y HA 0.643 5.193 4.550 0.000 0.000 0.313 133 Y C 0.405 176.303 175.900 -0.002 0.000 1.525 133 Y CA -0.837 57.267 58.100 0.005 0.000 0.992 133 Y CB 0.408 38.872 38.460 0.007 0.000 1.347 133 Y HN 0.378 nan 8.280 nan 0.000 0.691 134 K N 0.000 120.521 120.400 0.201 0.000 2.780 134 K HA 0.000 4.320 4.320 0.000 0.000 0.191 134 K CA 0.000 56.341 56.287 0.090 0.000 0.838 134 K CB 0.000 32.530 32.500 0.051 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543