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 1nxx_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKILIVDDEK PISDIIKFNM TKEGYEVVTA FNGREALEQF EAEQPDIIIL DATA SEQUENCE DLXXXXIDGL EVAKTIRKTS SVPILMLSAK DSEFDKVIGL ELGADDYVTK DATA SEQUENCE PFSNRELQAR VKALLRRS 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.692 176.600 0.153 0.000 0.988 2 K CA 0.000 56.384 56.287 0.161 0.000 0.838 2 K CB 0.000 32.645 32.500 0.241 0.000 1.064 3 K N 2.752 123.183 120.400 0.051 0.000 2.323 3 K HA 0.534 4.854 4.320 -0.001 0.000 0.259 3 K C -0.736 175.833 176.600 -0.052 0.000 0.947 3 K CA -0.548 55.750 56.287 0.018 0.000 0.819 3 K CB 0.888 33.395 32.500 0.012 0.000 1.109 3 K HN 0.519 nan 8.250 nan 0.000 0.429 4 I N 5.029 125.551 120.570 -0.079 0.000 2.354 4 I HA 0.219 4.388 4.170 -0.001 0.000 0.292 4 I C -0.555 175.517 176.117 -0.075 0.000 0.989 4 I CA -1.200 60.020 61.300 -0.133 0.000 1.188 4 I CB 1.504 39.374 38.000 -0.217 0.000 1.342 4 I HN 0.438 nan 8.210 nan 0.000 0.457 5 L N 8.546 129.729 121.223 -0.068 0.000 2.257 5 L HA 0.517 4.857 4.340 -0.001 0.000 0.290 5 L C -0.590 176.222 176.870 -0.098 0.000 1.044 5 L CA 0.140 54.944 54.840 -0.059 0.000 0.810 5 L CB 0.470 42.520 42.059 -0.015 0.000 1.193 5 L HN 0.385 nan 8.230 nan 0.000 0.425 6 I N 6.085 126.582 120.570 -0.121 0.000 2.315 6 I HA 0.307 4.476 4.170 -0.001 0.000 0.291 6 I C -0.598 175.393 176.117 -0.210 0.000 1.006 6 I CA -0.712 60.495 61.300 -0.154 0.000 1.265 6 I CB 1.447 39.364 38.000 -0.138 0.000 1.387 6 I HN 0.277 nan 8.210 nan 0.000 0.475 7 V N 5.498 125.299 119.914 -0.187 0.000 2.293 7 V HA 0.402 4.521 4.120 -0.001 0.000 0.275 7 V C -0.500 175.490 176.094 -0.173 0.000 1.021 7 V CA -0.329 61.853 62.300 -0.196 0.000 0.815 7 V CB 1.087 32.831 31.823 -0.131 0.000 1.025 7 V HN 0.670 nan 8.190 nan 0.000 0.448 8 D N 3.144 123.412 120.400 -0.220 0.000 2.970 8 D HA 0.199 4.838 4.640 -0.001 0.000 0.230 8 D C -0.025 176.269 176.300 -0.009 0.000 1.276 8 D CA -0.297 53.642 54.000 -0.103 0.000 0.910 8 D CB 2.673 43.432 40.800 -0.068 0.000 1.590 8 D HN 0.596 nan 8.370 nan 0.000 0.551 9 D N 1.687 122.134 120.400 0.078 0.000 2.340 9 D HA -0.034 4.606 4.640 -0.001 0.000 0.220 9 D C -0.275 176.144 176.300 0.197 0.000 1.039 9 D CA 0.295 54.400 54.000 0.175 0.000 0.866 9 D CB 0.361 41.226 40.800 0.107 0.000 0.913 9 D HN 0.355 nan 8.370 nan 0.000 0.523 10 E N 0.795 121.095 120.200 0.166 0.000 2.092 10 E HA 0.150 4.500 4.350 -0.001 0.000 0.271 10 E C 0.567 177.282 176.600 0.191 0.000 0.919 10 E CA -0.473 56.012 56.400 0.142 0.000 0.760 10 E CB 2.325 32.081 29.700 0.093 0.000 1.106 10 E HN -0.022 nan 8.360 nan 0.000 0.408 11 K N 4.135 124.649 120.400 0.189 0.000 2.063 11 K HA -0.122 4.198 4.320 -0.001 0.000 0.208 11 K C -0.944 175.746 176.600 0.149 0.000 1.048 11 K CA 1.438 57.852 56.287 0.213 0.000 0.928 11 K CB -0.422 32.118 32.500 0.066 0.000 0.713 11 K HN 0.238 nan 8.250 nan 0.000 0.442 12 P HA -0.168 nan 4.420 nan 0.000 0.216 12 P C 0.931 178.281 177.300 0.082 0.000 1.153 12 P CA 1.326 64.465 63.100 0.066 0.000 0.858 12 P CB 0.068 31.792 31.700 0.039 0.000 0.789 13 I N -1.435 119.197 120.570 0.103 0.000 2.406 13 I HA -0.120 4.049 4.170 -0.001 0.000 0.249 13 I C 2.480 178.683 176.117 0.144 0.000 1.122 13 I CA 1.303 62.681 61.300 0.130 0.000 1.431 13 I CB -1.129 36.958 38.000 0.145 0.000 1.087 13 I HN -0.081 nan 8.210 nan 0.000 0.424 14 S N 0.538 116.315 115.700 0.128 0.000 2.365 14 S HA -0.259 4.211 4.470 -0.001 0.000 0.225 14 S C 1.843 176.522 174.600 0.132 0.000 1.039 14 S CA 2.103 60.364 58.200 0.102 0.000 1.033 14 S CB -0.359 62.918 63.200 0.128 0.000 0.887 14 S HN 0.404 nan 8.310 nan 0.000 0.447 15 D N 0.809 121.299 120.400 0.150 0.000 2.144 15 D HA -0.003 4.637 4.640 -0.001 0.000 0.200 15 D C 1.865 178.263 176.300 0.162 0.000 0.978 15 D CA 0.982 55.070 54.000 0.147 0.000 0.833 15 D CB -0.368 40.498 40.800 0.110 0.000 0.961 15 D HN 0.471 nan 8.370 nan 0.000 0.470 16 I N 0.496 121.150 120.570 0.140 0.000 2.252 16 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 16 I C 2.300 178.570 176.117 0.255 0.000 1.102 16 I CA 0.756 62.153 61.300 0.162 0.000 1.385 16 I CB -0.038 38.028 38.000 0.110 0.000 1.064 16 I HN -0.048 nan 8.210 nan 0.000 0.414 17 I N 0.284 120.988 120.570 0.224 0.000 2.286 17 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 17 I C 2.611 178.821 176.117 0.154 0.000 1.104 17 I CA 1.121 62.533 61.300 0.187 0.000 1.397 17 I CB -0.430 37.626 38.000 0.093 0.000 1.072 17 I HN 0.176 nan 8.210 nan 0.000 0.417 18 K N 1.200 121.686 120.400 0.143 0.000 2.032 18 K HA -0.262 4.057 4.320 -0.001 0.000 0.209 18 K C 2.319 179.014 176.600 0.158 0.000 1.048 18 K CA 1.897 58.260 56.287 0.127 0.000 0.927 18 K CB -0.333 32.241 32.500 0.124 0.000 0.712 18 K HN 0.163 nan 8.250 nan 0.000 0.441 19 F N 2.052 122.042 119.950 0.067 0.000 2.091 19 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 19 F C 1.632 177.470 175.800 0.064 0.000 1.103 19 F CA 2.410 60.446 58.000 0.060 0.000 1.228 19 F CB -0.403 38.630 39.000 0.056 0.000 0.984 19 F HN 0.200 nan 8.300 nan 0.000 0.477 20 N N -0.779 118.025 118.700 0.173 0.000 2.207 20 N HA -0.144 4.596 4.740 -0.001 0.000 0.182 20 N C 1.813 177.341 175.510 0.031 0.000 1.020 20 N CA 1.358 54.459 53.050 0.086 0.000 0.858 20 N CB -0.117 38.510 38.487 0.233 0.000 0.991 20 N HN 0.168 nan 8.380 nan 0.000 0.427 21 M N 0.404 120.063 119.600 0.098 0.000 2.159 21 M HA -0.058 4.422 4.480 -0.001 0.000 0.263 21 M C 1.845 178.207 176.300 0.104 0.000 1.063 21 M CA 1.431 56.841 55.300 0.184 0.000 1.110 21 M CB -1.358 31.349 32.600 0.179 0.000 1.374 21 M HN 0.137 nan 8.290 nan 0.000 0.411 22 T N 0.599 115.154 114.554 0.001 0.000 2.708 22 T HA -0.119 4.231 4.350 -0.001 0.000 0.266 22 T C 1.916 176.524 174.700 -0.153 0.000 1.037 22 T CA 1.074 63.137 62.100 -0.061 0.000 1.146 22 T CB -0.106 68.718 68.868 -0.074 0.000 0.865 22 T HN 0.346 nan 8.240 nan 0.000 0.435 23 K N 1.002 121.243 120.400 -0.265 0.000 2.173 23 K HA -0.157 4.163 4.320 -0.001 0.000 0.207 23 K C 2.095 178.581 176.600 -0.189 0.000 1.046 23 K CA 1.295 57.411 56.287 -0.285 0.000 0.929 23 K CB -0.145 32.106 32.500 -0.415 0.000 0.720 23 K HN 0.551 nan 8.250 nan 0.000 0.453 24 E N -0.916 119.178 120.200 -0.176 0.000 2.435 24 E HA -0.008 4.342 4.350 -0.001 0.000 0.195 24 E C 0.859 177.236 176.600 -0.372 0.000 1.029 24 E CA 0.463 56.716 56.400 -0.246 0.000 0.865 24 E CB 0.374 29.912 29.700 -0.269 0.000 0.833 24 E HN 0.496 nan 8.360 nan 0.000 0.510 25 G N 0.913 109.535 108.800 -0.298 0.000 2.138 25 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.193 25 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.193 25 G C -0.236 174.513 174.900 -0.251 0.000 0.998 25 G CA -0.386 44.560 45.100 -0.256 0.000 0.668 25 G HN 0.224 nan 8.290 nan 0.000 0.516 26 Y N 0.412 120.691 120.300 -0.036 0.000 2.316 26 Y HA 0.529 5.079 4.550 -0.001 0.000 0.324 26 Y C 0.950 176.835 175.900 -0.025 0.000 1.267 26 Y CA -0.407 57.676 58.100 -0.027 0.000 1.311 26 Y CB 0.811 39.255 38.460 -0.026 0.000 1.267 26 Y HN 0.222 nan 8.280 nan 0.000 0.516 27 E N 1.385 121.679 120.200 0.157 0.000 2.259 27 E HA 0.427 4.776 4.350 -0.001 0.000 0.281 27 E C -1.659 174.984 176.600 0.072 0.000 1.027 27 E CA -0.462 55.988 56.400 0.083 0.000 0.838 27 E CB 0.920 30.654 29.700 0.055 0.000 1.066 27 E HN 0.390 nan 8.360 nan 0.000 0.401 28 V N 5.751 125.696 119.914 0.052 0.000 2.448 28 V HA 0.319 4.438 4.120 -0.001 0.000 0.295 28 V C -0.174 175.932 176.094 0.021 0.000 1.025 28 V CA -0.736 61.583 62.300 0.031 0.000 0.859 28 V CB 1.455 33.303 31.823 0.042 0.000 0.988 28 V HN 0.598 nan 8.190 nan 0.000 0.431 29 V N 2.123 122.038 119.914 0.001 0.000 2.769 29 V HA 0.978 5.098 4.120 -0.001 0.000 0.312 29 V C -0.045 176.025 176.094 -0.041 0.000 1.058 29 V CA -0.391 61.908 62.300 -0.002 0.000 0.952 29 V CB 1.886 33.711 31.823 0.002 0.000 1.019 29 V HN 0.916 nan 8.190 nan 0.000 0.445 30 T N 0.313 114.837 114.554 -0.050 0.000 2.924 30 T HA 0.944 5.294 4.350 -0.001 0.000 0.291 30 T C -0.317 174.246 174.700 -0.228 0.000 1.045 30 T CA -0.263 61.717 62.100 -0.201 0.000 1.015 30 T CB 1.768 70.503 68.868 -0.222 0.000 1.103 30 T HN 1.990 nan 8.240 nan 0.000 0.496 31 A N 0.780 123.327 122.820 -0.456 0.000 2.520 31 A HA 0.755 5.075 4.320 -0.001 0.000 0.298 31 A C -0.819 176.454 177.584 -0.518 0.000 1.051 31 A CA -0.911 50.957 52.037 -0.281 0.000 0.690 31 A CB 0.922 19.859 19.000 -0.105 0.000 1.281 31 A HN 0.772 nan 8.150 nan 0.000 0.402 32 F N 0.726 120.684 119.950 0.013 0.000 2.706 32 F HA 0.212 4.739 4.527 -0.000 0.000 0.313 32 F C 0.763 176.569 175.800 0.009 0.000 1.096 32 F CA 0.138 58.145 58.000 0.011 0.000 1.219 32 F CB 0.474 39.482 39.000 0.013 0.000 1.051 32 F HN 0.730 nan 8.300 nan 0.000 0.568 33 N N -1.817 116.955 118.700 0.121 0.000 2.934 33 N HA 0.382 5.122 4.740 -0.001 0.000 0.253 33 N C 0.835 176.366 175.510 0.035 0.000 1.466 33 N CA -0.342 52.751 53.050 0.072 0.000 0.858 33 N CB 0.325 38.859 38.487 0.080 0.000 1.459 33 N HN -0.142 nan 8.380 nan 0.000 0.532 34 G N -0.264 108.551 108.800 0.025 0.000 2.418 34 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.217 34 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.217 34 G C 1.284 176.197 174.900 0.022 0.000 1.158 34 G CA 1.049 46.156 45.100 0.012 0.000 0.771 34 G HN 0.680 nan 8.290 nan 0.000 0.545 35 R N 0.521 121.040 120.500 0.032 0.000 2.073 35 R HA -0.055 4.285 4.340 -0.001 0.000 0.234 35 R C 2.465 178.792 176.300 0.046 0.000 1.134 35 R CA 1.797 57.920 56.100 0.038 0.000 0.952 35 R CB -0.314 30.009 30.300 0.038 0.000 0.850 35 R HN 0.452 nan 8.270 nan 0.000 0.433 36 E N -0.156 120.077 120.200 0.054 0.000 2.110 36 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 36 E C 1.953 178.580 176.600 0.046 0.000 0.988 36 E CA 1.039 57.474 56.400 0.060 0.000 0.804 36 E CB -0.103 29.651 29.700 0.090 0.000 0.745 36 E HN 0.499 nan 8.360 nan 0.000 0.458 37 A N 1.167 124.004 122.820 0.029 0.000 1.883 37 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 37 A C 2.181 179.811 177.584 0.077 0.000 1.186 37 A CA 1.242 53.292 52.037 0.021 0.000 0.624 37 A CB -0.671 18.320 19.000 -0.015 0.000 0.822 37 A HN 0.139 nan 8.150 nan 0.000 0.444 38 L N -0.924 120.346 121.223 0.077 0.000 2.056 38 L HA -0.175 4.165 4.340 -0.001 0.000 0.207 38 L C 2.591 179.556 176.870 0.158 0.000 1.078 38 L CA 1.520 56.443 54.840 0.139 0.000 0.749 38 L CB -0.576 41.536 42.059 0.088 0.000 0.901 38 L HN 0.454 nan 8.230 nan 0.000 0.433 39 E N -0.423 119.831 120.200 0.090 0.000 2.085 39 E HA -0.242 4.108 4.350 -0.001 0.000 0.194 39 E C 2.309 178.936 176.600 0.046 0.000 0.994 39 E CA 1.003 57.438 56.400 0.058 0.000 0.801 39 E CB -0.008 29.719 29.700 0.044 0.000 0.743 39 E HN 0.428 nan 8.360 nan 0.000 0.453 40 Q N -0.227 119.611 119.800 0.062 0.000 2.123 40 Q HA -0.126 4.214 4.340 -0.001 0.000 0.199 40 Q C 2.052 178.081 176.000 0.048 0.000 0.966 40 Q CA 0.821 56.650 55.803 0.042 0.000 0.845 40 Q CB -0.292 28.470 28.738 0.039 0.000 0.907 40 Q HN 0.310 nan 8.270 nan 0.000 0.439 41 F N 2.095 122.031 119.950 -0.024 0.000 2.102 41 F HA -0.159 4.368 4.527 -0.001 0.000 0.298 41 F C 1.820 177.608 175.800 -0.019 0.000 1.105 41 F CA 1.584 59.568 58.000 -0.027 0.000 1.239 41 F CB -0.066 38.917 39.000 -0.029 0.000 0.991 41 F HN 0.040 nan 8.300 nan 0.000 0.474 42 E N 0.353 120.320 120.200 -0.390 0.000 2.047 42 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 42 E C 2.335 178.770 176.600 -0.276 0.000 0.987 42 E CA 1.196 57.346 56.400 -0.416 0.000 0.799 42 E CB -0.432 29.186 29.700 -0.137 0.000 0.752 42 E HN 0.490 nan 8.360 nan 0.000 0.449 43 A N 0.816 123.545 122.820 -0.151 0.000 1.975 43 A HA -0.086 4.234 4.320 -0.001 0.000 0.215 43 A C 1.821 179.346 177.584 -0.098 0.000 1.170 43 A CA 0.890 52.868 52.037 -0.099 0.000 0.656 43 A CB 0.068 19.038 19.000 -0.048 0.000 0.821 43 A HN 0.022 nan 8.150 nan 0.000 0.449 44 E N -0.540 119.598 120.200 -0.104 0.000 2.389 44 E HA 0.024 4.373 4.350 -0.001 0.000 0.199 44 E C -0.371 176.172 176.600 -0.094 0.000 0.978 44 E CA 0.164 56.521 56.400 -0.073 0.000 0.912 44 E CB -0.041 29.639 29.700 -0.033 0.000 0.907 44 E HN 0.684 nan 8.360 nan 0.000 0.494 45 Q N 1.429 121.122 119.800 -0.178 0.000 2.447 45 Q HA -0.139 4.201 4.340 -0.001 0.000 0.348 45 Q C -2.224 173.748 176.000 -0.046 0.000 1.421 45 Q CA 0.065 55.763 55.803 -0.176 0.000 0.978 45 Q CB -1.475 27.171 28.738 -0.154 0.000 1.191 45 Q HN 0.242 nan 8.270 nan 0.000 0.371 46 P HA -0.058 nan 4.420 nan 0.000 0.269 46 P C 0.108 177.429 177.300 0.035 0.000 1.215 46 P CA 0.023 63.141 63.100 0.030 0.000 0.780 46 P CB 0.648 32.379 31.700 0.052 0.000 0.898 47 D N 0.525 120.926 120.400 0.000 0.000 2.277 47 D HA 0.081 4.720 4.640 -0.001 0.000 0.208 47 D C 0.838 177.120 176.300 -0.030 0.000 0.962 47 D CA 1.114 55.109 54.000 -0.008 0.000 0.865 47 D CB 0.538 41.328 40.800 -0.017 0.000 0.939 47 D HN 0.350 nan 8.370 nan 0.000 0.510 48 I N -0.053 120.482 120.570 -0.058 0.000 2.842 48 I HA 0.266 4.435 4.170 -0.001 0.000 0.297 48 I C -1.856 174.208 176.117 -0.088 0.000 1.380 48 I CA -0.732 60.516 61.300 -0.086 0.000 1.018 48 I CB 2.415 40.328 38.000 -0.146 0.000 1.311 48 I HN -0.336 nan 8.210 nan 0.000 0.439 49 I N 7.419 127.935 120.570 -0.091 0.000 2.406 49 I HA 0.438 4.607 4.170 -0.001 0.000 0.290 49 I C -0.697 175.342 176.117 -0.130 0.000 0.999 49 I CA -0.551 60.689 61.300 -0.100 0.000 1.124 49 I CB 1.841 39.782 38.000 -0.097 0.000 1.289 49 I HN 0.350 nan 8.210 nan 0.000 0.441 50 I N 7.225 127.708 120.570 -0.145 0.000 2.312 50 I HA 0.281 4.451 4.170 -0.001 0.000 0.290 50 I C -0.730 175.290 176.117 -0.161 0.000 1.008 50 I CA -0.511 60.687 61.300 -0.169 0.000 1.226 50 I CB 1.412 39.298 38.000 -0.189 0.000 1.371 50 I HN 0.365 nan 8.210 nan 0.000 0.468 51 L N 7.768 128.892 121.223 -0.166 0.000 2.490 51 L HA 0.401 4.741 4.340 -0.001 0.000 0.256 51 L C -0.321 176.461 176.870 -0.147 0.000 1.089 51 L CA -0.552 54.202 54.840 -0.144 0.000 0.916 51 L CB 0.595 42.575 42.059 -0.131 0.000 1.188 51 L HN 0.554 nan 8.230 nan 0.000 0.476 52 D N 2.692 123.012 120.400 -0.133 0.000 2.383 52 D HA -0.055 4.584 4.640 -0.001 0.000 0.233 52 D C 0.094 176.340 176.300 -0.090 0.000 1.233 52 D CA 0.208 54.137 54.000 -0.118 0.000 0.881 52 D CB 0.840 41.597 40.800 -0.071 0.000 1.212 52 D HN 0.496 nan 8.370 nan 0.000 0.467 59 D N 4.444 124.850 120.400 0.009 0.000 2.648 59 D HA 0.028 4.667 4.640 -0.001 0.000 0.229 59 D C 1.460 177.759 176.300 -0.001 0.000 1.119 59 D CA 1.184 55.190 54.000 0.010 0.000 0.850 59 D CB 1.379 42.190 40.800 0.017 0.000 1.169 59 D HN 0.675 nan 8.370 nan 0.000 0.489 60 G N 3.035 111.832 108.800 -0.005 0.000 2.440 60 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.218 60 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.218 60 G C 1.524 176.411 174.900 -0.022 0.000 1.154 60 G CA 0.744 45.830 45.100 -0.023 0.000 0.767 60 G HN 0.589 nan 8.290 nan 0.000 0.552 61 L N -0.031 121.192 121.223 -0.000 0.000 2.083 61 L HA -0.039 4.300 4.340 -0.001 0.000 0.209 61 L C 2.757 179.619 176.870 -0.015 0.000 1.083 61 L CA 1.507 56.347 54.840 0.000 0.000 0.752 61 L CB -0.345 41.727 42.059 0.023 0.000 0.899 61 L HN 0.356 nan 8.230 nan 0.000 0.433 62 E N 0.060 120.254 120.200 -0.010 0.000 2.106 62 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 62 E C 2.214 178.794 176.600 -0.033 0.000 0.984 62 E CA 1.011 57.401 56.400 -0.015 0.000 0.806 62 E CB 0.212 29.910 29.700 -0.004 0.000 0.750 62 E HN 0.247 nan 8.360 nan 0.000 0.458 63 V N 1.352 121.240 119.914 -0.042 0.000 2.255 63 V HA -0.296 3.824 4.120 -0.001 0.000 0.247 63 V C 2.494 178.523 176.094 -0.109 0.000 1.051 63 V CA 1.998 64.257 62.300 -0.069 0.000 1.018 63 V CB -0.865 30.916 31.823 -0.070 0.000 0.641 63 V HN 0.452 nan 8.190 nan 0.000 0.445 64 A N -0.304 122.456 122.820 -0.100 0.000 1.902 64 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 64 A C 2.311 179.832 177.584 -0.106 0.000 1.181 64 A CA 2.249 54.215 52.037 -0.119 0.000 0.623 64 A CB -0.548 18.401 19.000 -0.085 0.000 0.818 64 A HN 0.547 nan 8.150 nan 0.000 0.443 65 K N -0.835 119.522 120.400 -0.071 0.000 2.044 65 K HA -0.175 4.144 4.320 -0.001 0.000 0.210 65 K C 2.011 178.573 176.600 -0.063 0.000 1.049 65 K CA 2.122 58.375 56.287 -0.056 0.000 0.927 65 K CB -0.403 32.076 32.500 -0.034 0.000 0.713 65 K HN 0.451 nan 8.250 nan 0.000 0.443 66 T N 1.211 115.725 114.554 -0.068 0.000 2.746 66 T HA -0.094 4.256 4.350 -0.001 0.000 0.267 66 T C 1.820 176.463 174.700 -0.095 0.000 1.039 66 T CA 1.499 63.564 62.100 -0.058 0.000 1.142 66 T CB -0.169 68.674 68.868 -0.041 0.000 0.866 66 T HN 0.187 nan 8.240 nan 0.000 0.444 67 I N 0.627 121.077 120.570 -0.200 0.000 2.163 67 I HA -0.188 3.982 4.170 -0.001 0.000 0.243 67 I C 2.758 178.752 176.117 -0.205 0.000 1.085 67 I CA 1.180 62.256 61.300 -0.373 0.000 1.347 67 I CB -0.234 37.407 38.000 -0.597 0.000 1.044 67 I HN 0.033 nan 8.210 nan 0.000 0.408 68 R N 0.994 121.409 120.500 -0.141 0.000 2.237 68 R HA -0.112 4.227 4.340 -0.001 0.000 0.219 68 R C 2.044 178.321 176.300 -0.038 0.000 1.080 68 R CA 0.843 56.895 56.100 -0.079 0.000 0.995 68 R CB -0.399 29.860 30.300 -0.069 0.000 0.875 68 R HN 0.465 nan 8.270 nan 0.000 0.462 69 K N -0.367 120.014 120.400 -0.031 0.000 2.063 69 K HA -0.114 4.206 4.320 -0.001 0.000 0.208 69 K C 1.843 178.453 176.600 0.018 0.000 1.048 69 K CA 2.092 58.377 56.287 -0.004 0.000 0.928 69 K CB 0.002 32.502 32.500 0.001 0.000 0.713 69 K HN 0.308 nan 8.250 nan 0.000 0.442 70 T N -3.727 110.851 114.554 0.041 0.000 2.990 70 T HA 0.117 4.467 4.350 -0.001 0.000 0.250 70 T C 0.637 175.397 174.700 0.100 0.000 1.041 70 T CA -0.406 61.744 62.100 0.082 0.000 1.010 70 T CB 0.714 69.665 68.868 0.140 0.000 1.003 70 T HN -0.020 nan 8.240 nan 0.000 0.499 71 S N 0.718 116.467 115.700 0.081 0.000 2.546 71 S HA 0.520 4.990 4.470 -0.001 0.000 0.274 71 S C 0.285 174.900 174.600 0.025 0.000 1.121 71 S CA -0.237 58.026 58.200 0.105 0.000 0.887 71 S CB 1.825 65.187 63.200 0.271 0.000 1.094 71 S HN 0.353 nan 8.310 nan 0.000 0.474 72 S N 2.557 118.276 115.700 0.031 0.000 2.582 72 S HA 0.196 4.666 4.470 -0.001 0.000 0.234 72 S C 0.558 175.159 174.600 0.002 0.000 0.961 72 S CA -0.242 57.959 58.200 0.003 0.000 0.953 72 S CB 0.012 63.215 63.200 0.006 0.000 0.800 72 S HN 0.855 nan 8.310 nan 0.000 0.471 73 V N 3.854 123.782 119.914 0.024 0.000 2.681 73 V HA 0.155 4.274 4.120 -0.001 0.000 0.306 73 V C -2.369 173.707 176.094 -0.030 0.000 1.077 73 V CA -1.462 60.851 62.300 0.023 0.000 1.224 73 V CB 0.156 32.036 31.823 0.095 0.000 0.879 73 V HN 0.271 nan 8.190 nan 0.000 0.494 74 P HA 0.242 nan 4.420 nan 0.000 0.265 74 P C -0.658 176.598 177.300 -0.073 0.000 1.193 74 P CA 0.493 63.563 63.100 -0.050 0.000 0.765 74 P CB 0.249 31.920 31.700 -0.048 0.000 0.823 75 I N 3.385 123.908 120.570 -0.080 0.000 2.436 75 I HA 0.369 4.538 4.170 -0.001 0.000 0.289 75 I C -0.114 175.948 176.117 -0.091 0.000 1.010 75 I CA -0.860 60.381 61.300 -0.098 0.000 1.098 75 I CB 1.989 39.925 38.000 -0.106 0.000 1.266 75 I HN 0.152 nan 8.210 nan 0.000 0.434 76 L N 7.045 128.199 121.223 -0.115 0.000 2.294 76 L HA 0.559 4.899 4.340 -0.001 0.000 0.283 76 L C -0.647 176.120 176.870 -0.171 0.000 1.015 76 L CA -0.337 54.428 54.840 -0.127 0.000 0.831 76 L CB 0.989 42.962 42.059 -0.143 0.000 1.217 76 L HN 0.626 nan 8.230 nan 0.000 0.420 77 M N 5.294 124.779 119.600 -0.193 0.000 2.249 77 M HA 0.380 4.860 4.480 -0.001 0.000 0.351 77 M C -0.915 175.104 176.300 -0.468 0.000 1.180 77 M CA -0.213 54.898 55.300 -0.314 0.000 1.127 77 M CB 1.568 33.959 32.600 -0.348 0.000 1.546 77 M HN 0.515 nan 8.290 nan 0.000 0.461 78 L N 1.487 122.456 121.223 -0.423 0.000 2.386 78 L HA 0.674 5.013 4.340 -0.001 0.000 0.271 78 L C -0.729 175.946 176.870 -0.325 0.000 0.993 78 L CA -0.236 54.378 54.840 -0.375 0.000 0.819 78 L CB 2.171 44.055 42.059 -0.292 0.000 1.294 78 L HN 0.755 nan 8.230 nan 0.000 0.414 79 S N 1.095 116.648 115.700 -0.246 0.000 2.558 79 S HA 0.499 4.969 4.470 -0.001 0.000 0.277 79 S C 0.319 174.940 174.600 0.036 0.000 1.143 79 S CA 0.218 58.361 58.200 -0.096 0.000 0.865 79 S CB 1.749 64.887 63.200 -0.104 0.000 1.102 79 S HN 0.730 nan 8.310 nan 0.000 0.454 80 A N 3.086 125.945 122.820 0.066 0.000 2.014 80 A HA 0.192 4.511 4.320 -0.001 0.000 0.218 80 A C 0.721 178.370 177.584 0.108 0.000 1.163 80 A CA 0.918 53.007 52.037 0.086 0.000 0.652 80 A CB -0.424 18.616 19.000 0.067 0.000 0.808 80 A HN 0.709 nan 8.150 nan 0.000 0.449 81 K N 1.444 121.923 120.400 0.130 0.000 2.436 81 K HA 0.106 4.426 4.320 -0.001 0.000 0.282 81 K C -0.394 176.335 176.600 0.215 0.000 1.044 81 K CA 0.614 56.995 56.287 0.158 0.000 1.028 81 K CB 0.377 32.983 32.500 0.176 0.000 0.919 81 K HN 0.505 nan 8.250 nan 0.000 0.474 82 D N 0.458 120.943 120.400 0.142 0.000 2.540 82 D HA -0.039 4.600 4.640 -0.001 0.000 0.229 82 D C 0.037 176.367 176.300 0.049 0.000 1.250 82 D CA -0.363 53.707 54.000 0.116 0.000 0.817 82 D CB 0.027 40.889 40.800 0.103 0.000 1.060 82 D HN 0.291 nan 8.370 nan 0.000 0.508 83 S N -0.393 115.336 115.700 0.049 0.000 2.632 83 S HA 0.118 4.587 4.470 -0.001 0.000 0.267 83 S C 1.260 175.860 174.600 -0.000 0.000 1.276 83 S CA -0.476 57.748 58.200 0.038 0.000 0.998 83 S CB 2.339 65.582 63.200 0.072 0.000 0.953 83 S HN 0.175 nan 8.310 nan 0.000 0.547 84 E N 0.806 121.010 120.200 0.008 0.000 2.085 84 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 84 E C 1.642 178.221 176.600 -0.036 0.000 0.994 84 E CA 1.348 57.730 56.400 -0.029 0.000 0.801 84 E CB -0.319 29.379 29.700 -0.003 0.000 0.743 84 E HN 0.786 nan 8.360 nan 0.000 0.453 85 F N 2.316 122.221 119.950 -0.075 0.000 2.091 85 F HA -0.269 4.258 4.527 -0.001 0.000 0.299 85 F C 1.912 177.656 175.800 -0.094 0.000 1.103 85 F CA 2.296 60.257 58.000 -0.066 0.000 1.228 85 F CB -0.221 38.756 39.000 -0.037 0.000 0.984 85 F HN 0.049 nan 8.300 nan 0.000 0.477 86 D N 0.444 120.892 120.400 0.080 0.000 2.097 86 D HA -0.179 4.460 4.640 -0.001 0.000 0.195 86 D C 2.193 178.261 176.300 -0.386 0.000 0.989 86 D CA 1.605 55.596 54.000 -0.016 0.000 0.827 86 D CB -0.352 40.496 40.800 0.080 0.000 0.966 86 D HN 0.385 nan 8.370 nan 0.000 0.456 87 K N 0.436 120.470 120.400 -0.610 0.000 2.026 87 K HA -0.074 4.246 4.320 -0.001 0.000 0.208 87 K C 2.270 178.582 176.600 -0.480 0.000 1.048 87 K CA 0.625 56.365 56.287 -0.912 0.000 0.929 87 K CB -0.150 31.982 32.500 -0.614 0.000 0.713 87 K HN -0.026 nan 8.250 nan 0.000 0.439 88 V N 1.584 121.289 119.914 -0.349 0.000 2.358 88 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 88 V C 2.174 178.096 176.094 -0.286 0.000 1.047 88 V CA 1.526 63.662 62.300 -0.273 0.000 1.035 88 V CB -0.264 31.408 31.823 -0.252 0.000 0.658 88 V HN 0.292 nan 8.190 nan 0.000 0.452 89 I N 0.274 120.602 120.570 -0.403 0.000 2.252 89 I HA -0.100 4.069 4.170 -0.001 0.000 0.245 89 I C 2.408 178.431 176.117 -0.158 0.000 1.102 89 I CA 1.581 62.674 61.300 -0.345 0.000 1.385 89 I CB -0.597 37.074 38.000 -0.548 0.000 1.064 89 I HN 0.326 nan 8.210 nan 0.000 0.414 90 G N 0.974 109.725 108.800 -0.082 0.000 2.529 90 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.219 90 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.219 90 G C 1.620 176.532 174.900 0.020 0.000 1.177 90 G CA 1.276 46.416 45.100 0.066 0.000 0.773 90 G HN 0.420 nan 8.290 nan 0.000 0.573 91 L N 0.016 121.224 121.223 -0.025 0.000 2.046 91 L HA -0.059 4.280 4.340 -0.001 0.000 0.208 91 L C 2.908 179.747 176.870 -0.051 0.000 1.077 91 L CA 1.399 56.220 54.840 -0.032 0.000 0.747 91 L CB -0.424 41.602 42.059 -0.055 0.000 0.896 91 L HN 0.302 nan 8.230 nan 0.000 0.432 92 E N -0.016 120.136 120.200 -0.079 0.000 2.150 92 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 92 E C 2.070 178.635 176.600 -0.058 0.000 0.985 92 E CA 0.818 57.173 56.400 -0.074 0.000 0.814 92 E CB -0.037 29.603 29.700 -0.100 0.000 0.752 92 E HN 0.382 nan 8.360 nan 0.000 0.466 93 L N -0.773 120.416 121.223 -0.056 0.000 2.610 93 L HA 0.079 4.419 4.340 -0.001 0.000 0.232 93 L C 1.357 178.201 176.870 -0.043 0.000 1.149 93 L CA 0.763 55.577 54.840 -0.044 0.000 0.872 93 L CB 0.480 42.516 42.059 -0.038 0.000 0.992 93 L HN 0.322 nan 8.230 nan 0.000 0.447 94 G N -1.860 106.916 108.800 -0.040 0.000 2.318 94 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.172 94 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.172 94 G C 0.427 175.302 174.900 -0.042 0.000 1.002 94 G CA -0.301 44.773 45.100 -0.044 0.000 0.697 94 G HN 0.393 nan 8.290 nan 0.000 0.483 95 A N 0.603 123.406 122.820 -0.028 0.000 2.561 95 A HA 0.441 4.761 4.320 -0.001 0.000 0.234 95 A C 1.095 178.669 177.584 -0.016 0.000 1.055 95 A CA 1.182 53.208 52.037 -0.019 0.000 0.756 95 A CB 0.196 19.212 19.000 0.026 0.000 0.986 95 A HN 0.273 nan 8.150 nan 0.000 0.505 96 D N -0.272 120.113 120.400 -0.024 0.000 2.327 96 D HA 0.045 4.684 4.640 -0.001 0.000 0.205 96 D C -0.259 176.038 176.300 -0.005 0.000 0.989 96 D CA 0.872 54.861 54.000 -0.019 0.000 0.873 96 D CB 0.444 41.227 40.800 -0.029 0.000 0.955 96 D HN 0.639 nan 8.370 nan 0.000 0.515 97 D N -1.298 119.105 120.400 0.005 0.000 2.622 97 D HA 0.193 4.832 4.640 -0.001 0.000 0.255 97 D C -1.939 174.408 176.300 0.079 0.000 1.246 97 D CA -0.619 53.399 54.000 0.030 0.000 0.795 97 D CB 1.755 42.553 40.800 -0.003 0.000 1.369 97 D HN -0.209 nan 8.370 nan 0.000 0.425 98 Y N 1.352 121.624 120.300 -0.046 0.000 2.361 98 Y HA 0.547 5.097 4.550 -0.001 0.000 0.328 98 Y C -1.794 174.088 175.900 -0.031 0.000 1.044 98 Y CA -0.482 57.592 58.100 -0.043 0.000 1.085 98 Y CB 1.342 39.779 38.460 -0.038 0.000 1.194 98 Y HN 0.167 nan 8.280 nan 0.000 0.438 99 V N 5.069 124.957 119.914 -0.043 0.000 2.656 99 V HA 0.541 4.660 4.120 -0.001 0.000 0.307 99 V C -0.336 175.755 176.094 -0.004 0.000 1.051 99 V CA -0.616 61.690 62.300 0.009 0.000 0.893 99 V CB 2.286 34.061 31.823 -0.079 0.000 0.999 99 V HN 0.848 nan 8.190 nan 0.000 0.426 100 T N 1.587 116.216 114.554 0.124 0.000 2.928 100 T HA 0.568 4.917 4.350 -0.001 0.000 0.284 100 T C -0.468 174.344 174.700 0.186 0.000 1.008 100 T CA -0.912 61.274 62.100 0.144 0.000 1.057 100 T CB 1.292 70.266 68.868 0.176 0.000 1.018 100 T HN 0.529 nan 8.240 nan 0.000 0.493 101 K N 2.568 123.075 120.400 0.178 0.000 2.156 101 K HA 0.456 4.775 4.320 -0.001 0.000 0.271 101 K C -2.551 174.111 176.600 0.103 0.000 0.995 101 K CA -1.694 54.722 56.287 0.216 0.000 0.890 101 K CB 0.932 33.551 32.500 0.199 0.000 1.073 101 K HN 0.476 nan 8.250 nan 0.000 0.454 102 P HA 0.214 nan 4.420 nan 0.000 0.277 102 P C -1.002 176.299 177.300 0.002 0.000 1.240 102 P CA -0.455 62.615 63.100 -0.050 0.000 0.798 102 P CB 0.395 32.028 31.700 -0.112 0.000 0.979 103 F N -1.642 118.316 119.950 0.013 0.000 2.598 103 F HA 0.731 5.258 4.527 -0.000 0.000 0.327 103 F C 0.191 176.002 175.800 0.019 0.000 1.057 103 F CA -1.461 56.548 58.000 0.015 0.000 0.957 103 F CB 0.811 39.816 39.000 0.008 0.000 1.278 103 F HN 0.199 nan 8.300 nan 0.000 0.484 104 S N 0.377 116.198 115.700 0.202 0.000 2.499 104 S HA 0.282 4.752 4.470 -0.001 0.000 0.279 104 S C 0.350 175.113 174.600 0.271 0.000 1.219 104 S CA -0.499 57.777 58.200 0.127 0.000 1.062 104 S CB 0.167 63.428 63.200 0.101 0.000 0.978 104 S HN 0.805 nan 8.310 nan 0.000 0.489 105 N N 3.562 122.381 118.700 0.198 0.000 2.104 105 N HA -0.101 4.638 4.740 -0.001 0.000 0.190 105 N C 1.985 177.605 175.510 0.183 0.000 1.024 105 N CA 1.096 54.300 53.050 0.256 0.000 0.853 105 N CB -0.097 38.501 38.487 0.184 0.000 1.008 105 N HN 0.582 nan 8.380 nan 0.000 0.424 106 R N 0.909 121.485 120.500 0.127 0.000 2.092 106 R HA -0.110 4.230 4.340 -0.001 0.000 0.231 106 R C 2.052 178.405 176.300 0.089 0.000 1.119 106 R CA 0.925 57.081 56.100 0.094 0.000 0.970 106 R CB -0.130 30.211 30.300 0.069 0.000 0.864 106 R HN 0.419 nan 8.270 nan 0.000 0.440 107 E N 0.934 121.195 120.200 0.102 0.000 2.072 107 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 107 E C 2.056 178.697 176.600 0.069 0.000 0.985 107 E CA 0.639 57.089 56.400 0.084 0.000 0.801 107 E CB 0.041 29.798 29.700 0.095 0.000 0.750 107 E HN 0.241 nan 8.360 nan 0.000 0.452 108 L N 0.782 122.058 121.223 0.088 0.000 2.046 108 L HA -0.255 4.085 4.340 -0.001 0.000 0.208 108 L C 2.456 179.330 176.870 0.007 0.000 1.077 108 L CA 1.613 56.450 54.840 -0.006 0.000 0.747 108 L CB -0.276 41.736 42.059 -0.077 0.000 0.896 108 L HN 0.305 nan 8.230 nan 0.000 0.432 109 Q N -0.616 119.221 119.800 0.062 0.000 2.096 109 Q HA -0.217 4.123 4.340 -0.001 0.000 0.204 109 Q C 2.244 178.286 176.000 0.070 0.000 0.982 109 Q CA 1.787 57.641 55.803 0.084 0.000 0.850 109 Q CB -0.247 28.550 28.738 0.099 0.000 0.901 109 Q HN 0.644 nan 8.270 nan 0.000 0.422 110 A N 1.031 123.884 122.820 0.054 0.000 1.930 110 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 110 A C 1.977 179.577 177.584 0.028 0.000 1.175 110 A CA 1.190 53.253 52.037 0.043 0.000 0.627 110 A CB -0.287 18.736 19.000 0.039 0.000 0.815 110 A HN 0.189 nan 8.150 nan 0.000 0.443 111 R N -0.840 119.668 120.500 0.013 0.000 2.090 111 R HA -0.017 4.323 4.340 -0.001 0.000 0.228 111 R C 2.014 178.300 176.300 -0.024 0.000 1.110 111 R CA 1.204 57.300 56.100 -0.007 0.000 0.973 111 R CB -0.393 29.895 30.300 -0.020 0.000 0.869 111 R HN 0.383 nan 8.270 nan 0.000 0.440 112 V N 1.451 121.344 119.914 -0.034 0.000 2.343 112 V HA -0.280 3.840 4.120 -0.001 0.000 0.247 112 V C 2.323 178.404 176.094 -0.021 0.000 1.051 112 V CA 1.755 64.014 62.300 -0.068 0.000 1.036 112 V CB -0.399 31.353 31.823 -0.119 0.000 0.654 112 V HN 0.285 nan 8.190 nan 0.000 0.451 113 K N 0.017 120.444 120.400 0.045 0.000 2.026 113 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 113 K C 2.230 178.850 176.600 0.034 0.000 1.048 113 K CA 1.484 57.815 56.287 0.073 0.000 0.929 113 K CB -0.368 32.182 32.500 0.084 0.000 0.713 113 K HN 0.432 nan 8.250 nan 0.000 0.439 114 A N 1.018 123.850 122.820 0.019 0.000 1.908 114 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 114 A C 2.089 179.674 177.584 0.001 0.000 1.181 114 A CA 1.306 53.349 52.037 0.010 0.000 0.627 114 A CB -0.586 18.418 19.000 0.007 0.000 0.818 114 A HN 0.323 nan 8.150 nan 0.000 0.445 115 L N -0.868 120.348 121.223 -0.012 0.000 2.093 115 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 115 L C 2.537 179.396 176.870 -0.019 0.000 1.085 115 L CA 0.879 55.705 54.840 -0.023 0.000 0.755 115 L CB -0.306 41.726 42.059 -0.044 0.000 0.904 115 L HN 0.391 nan 8.230 nan 0.000 0.435 116 L N -1.059 120.155 121.223 -0.014 0.000 2.056 116 L HA -0.177 4.163 4.340 -0.001 0.000 0.207 116 L C 2.770 179.647 176.870 0.011 0.000 1.078 116 L CA 0.994 55.833 54.840 -0.003 0.000 0.749 116 L CB -0.450 41.619 42.059 0.016 0.000 0.901 116 L HN 0.180 nan 8.230 nan 0.000 0.433 117 R N -0.162 120.348 120.500 0.016 0.000 2.127 117 R HA -0.202 4.138 4.340 -0.001 0.000 0.238 117 R C 2.240 178.545 176.300 0.008 0.000 1.134 117 R CA 1.275 57.384 56.100 0.016 0.000 0.975 117 R CB -0.189 30.120 30.300 0.015 0.000 0.865 117 R HN 0.118 nan 8.270 nan 0.000 0.447 118 R N 0.767 121.269 120.500 0.003 0.000 2.280 118 R HA 0.037 4.376 4.340 -0.001 0.000 0.195 118 R C 0.185 176.484 176.300 -0.001 0.000 0.935 118 R CA 0.367 56.468 56.100 0.000 0.000 1.033 118 R CB 0.262 30.560 30.300 -0.003 0.000 0.964 118 R HN 0.174 nan 8.270 nan 0.000 0.489 119 S N 0.000 115.699 115.700 -0.001 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 119 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 119 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517