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 2c3w_1_A DATA FIRST_RESID 8 DATA SEQUENCE DATDITIYYK TGWTHPHIHY SLNQGAWTTL PGVPLTKSEY EGYVKVTIEA DATA SEQUENCE EEGSQLRAAF NNGSGQWDNN QGRDYDFSSG VHTLADGRIL SGTPK 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.307 176.300 0.011 0.000 2.045 8 D CA 0.000 54.006 54.000 0.010 0.000 0.868 8 D CB 0.000 40.807 40.800 0.012 0.000 0.688 9 A N 0.707 123.536 122.820 0.014 0.000 2.425 9 A HA 0.539 4.859 4.320 0.000 0.000 0.242 9 A C 1.155 178.750 177.584 0.019 0.000 1.077 9 A CA 1.006 53.053 52.037 0.016 0.000 0.781 9 A CB 0.292 19.305 19.000 0.021 0.000 1.020 9 A HN 0.636 nan 8.150 nan 0.000 0.494 10 T N -1.079 113.484 114.554 0.015 0.000 3.447 10 T HA 0.186 4.536 4.350 0.000 0.000 0.218 10 T C 0.179 174.884 174.700 0.008 0.000 0.972 10 T CA 0.315 62.422 62.100 0.011 0.000 1.264 10 T CB -0.667 68.205 68.868 0.005 0.000 1.284 10 T HN 0.504 nan 8.240 nan 0.000 0.361 11 D N 1.458 121.858 120.400 0.000 0.000 2.400 11 D HA 0.283 4.923 4.640 0.000 0.000 0.238 11 D C -0.282 176.015 176.300 -0.004 0.000 1.157 11 D CA 0.121 54.114 54.000 -0.012 0.000 0.889 11 D CB 0.583 41.371 40.800 -0.020 0.000 1.199 11 D HN 0.436 nan 8.370 nan 0.000 0.436 12 I N 1.442 121.993 120.570 -0.030 0.000 2.306 12 I HA 0.090 4.260 4.170 0.000 0.000 0.288 12 I C 0.189 176.268 176.117 -0.064 0.000 1.036 12 I CA -0.140 61.149 61.300 -0.017 0.000 1.221 12 I CB 0.944 38.913 38.000 -0.052 0.000 1.385 12 I HN -0.039 nan 8.210 nan 0.000 0.472 13 T N 7.514 122.058 114.554 -0.015 0.000 2.779 13 T HA 0.629 4.979 4.350 0.000 0.000 0.280 13 T C -0.188 174.493 174.700 -0.031 0.000 0.987 13 T CA -0.286 61.782 62.100 -0.055 0.000 0.966 13 T CB 1.162 70.020 68.868 -0.017 0.000 0.933 13 T HN 0.269 nan 8.240 nan 0.000 0.442 14 I N 3.434 123.918 120.570 -0.144 0.000 2.447 14 I HA 0.367 4.538 4.170 0.000 0.000 0.287 14 I C -1.056 175.003 176.117 -0.098 0.000 1.023 14 I CA -0.953 60.265 61.300 -0.138 0.000 1.083 14 I CB 1.593 39.342 38.000 -0.418 0.000 1.245 14 I HN 0.601 nan 8.210 nan 0.000 0.434 15 Y N 5.492 125.825 120.300 0.055 0.000 2.323 15 Y HA 0.402 4.953 4.550 0.003 0.000 0.331 15 Y C -0.570 175.467 175.900 0.229 0.000 1.092 15 Y CA -0.364 57.814 58.100 0.131 0.000 1.150 15 Y CB 1.281 39.770 38.460 0.048 0.000 1.200 15 Y HN 0.408 nan 8.280 nan 0.000 0.472 16 Y N 3.897 124.322 120.300 0.208 0.000 2.346 16 Y HA 0.315 4.865 4.550 0.000 0.000 0.332 16 Y C -0.720 175.133 175.900 -0.077 0.000 0.985 16 Y CA -2.097 55.982 58.100 -0.036 0.000 1.112 16 Y CB 1.165 39.449 38.460 -0.293 0.000 1.170 16 Y HN 0.543 nan 8.280 nan 0.000 0.447 17 K N 4.718 124.761 120.400 -0.595 0.000 2.338 17 K HA 0.422 4.743 4.320 0.000 0.000 0.290 17 K C -0.893 175.000 176.600 -1.178 0.000 1.069 17 K CA 0.359 56.016 56.287 -1.051 0.000 0.941 17 K CB 0.283 32.246 32.500 -0.896 0.000 1.023 17 K HN 0.821 nan 8.250 nan 0.000 0.477 18 T N 1.541 115.553 114.554 -0.903 0.000 2.886 18 T HA 0.396 4.747 4.350 0.000 0.000 0.330 18 T C 0.370 174.799 174.700 -0.450 0.000 1.488 18 T CA -0.349 61.267 62.100 -0.807 0.000 1.054 18 T CB 1.359 69.677 68.868 -0.917 0.000 1.348 18 T HN 0.555 nan 8.240 nan 0.000 0.489 19 G N 0.951 109.522 108.800 -0.381 0.000 3.088 19 G HA2 0.179 4.139 3.960 0.000 0.000 0.217 19 G HA3 0.179 4.139 3.960 0.000 0.000 0.217 19 G C 0.220 175.131 174.900 0.018 0.000 1.159 19 G CA -0.323 44.678 45.100 -0.166 0.000 0.760 19 G HN 0.559 nan 8.290 nan 0.000 0.550 20 W N 1.303 122.558 121.300 -0.074 0.000 2.257 20 W HA 0.214 4.876 4.660 0.004 0.000 0.337 20 W C 1.195 177.664 176.519 -0.085 0.000 1.321 20 W CA -0.269 57.052 57.345 -0.039 0.000 1.267 20 W CB -0.029 29.451 29.460 0.033 0.000 1.187 20 W HN -0.112 nan 8.180 nan 0.000 0.565 21 T N 1.822 116.408 114.554 0.054 0.000 2.985 21 T HA -0.090 4.260 4.350 0.000 0.000 0.266 21 T C 0.579 175.004 174.700 -0.458 0.000 1.076 21 T CA 1.195 63.143 62.100 -0.253 0.000 1.135 21 T CB -0.116 68.504 68.868 -0.414 0.000 0.890 21 T HN 0.257 nan 8.240 nan 0.000 0.480 22 H N 0.957 120.101 119.070 0.125 0.000 2.551 22 H HA 0.262 4.821 4.556 0.005 0.000 0.238 22 H C -2.759 172.684 175.328 0.192 0.000 1.345 22 H CA -2.260 53.859 56.048 0.118 0.000 1.105 22 H CB 0.015 29.841 29.762 0.108 0.000 1.805 22 H HN 0.299 nan 8.280 nan 0.000 0.553 23 P HA 0.083 nan 4.420 nan 0.000 0.271 23 P C -0.218 177.201 177.300 0.198 0.000 1.216 23 P CA 0.215 63.558 63.100 0.405 0.000 0.771 23 P CB 1.207 33.216 31.700 0.515 0.000 0.864 24 H N 1.003 120.189 119.070 0.194 0.000 2.747 24 H HA 0.591 5.145 4.556 -0.004 0.000 0.371 24 H C -0.437 174.987 175.328 0.161 0.000 1.161 24 H CA -0.786 55.342 56.048 0.133 0.000 1.167 24 H CB 1.887 31.654 29.762 0.008 0.000 1.732 24 H HN 0.327 nan 8.280 nan 0.000 0.544 25 I N 2.107 122.814 120.570 0.229 0.000 2.362 25 I HA 0.232 4.402 4.170 0.000 0.000 0.289 25 I C -1.023 175.263 176.117 0.281 0.000 0.994 25 I CA -0.660 60.666 61.300 0.043 0.000 1.158 25 I CB 0.324 38.256 38.000 -0.114 0.000 1.315 25 I HN 0.657 nan 8.210 nan 0.000 0.451 26 H N 7.755 126.928 119.070 0.172 0.000 2.476 26 H HA 0.563 5.119 4.556 -0.001 0.000 0.328 26 H C -1.691 173.880 175.328 0.405 0.000 1.073 26 H CA -0.256 55.970 56.048 0.297 0.000 1.229 26 H CB 0.805 30.849 29.762 0.470 0.000 1.432 26 H HN 0.499 nan 8.280 nan 0.000 0.477 27 Y N 0.980 121.222 120.300 -0.096 0.000 2.609 27 Y HA 0.518 5.070 4.550 0.003 0.000 0.336 27 Y C -1.391 173.990 175.900 -0.866 0.000 1.129 27 Y CA -1.278 56.565 58.100 -0.429 0.000 1.040 27 Y CB 0.925 39.228 38.460 -0.261 0.000 1.310 27 Y HN 0.541 nan 8.280 nan 0.000 0.460 28 S N 2.519 117.542 115.700 -1.128 0.000 2.530 28 S HA 0.591 5.062 4.470 0.000 0.000 0.322 28 S C -1.646 172.753 174.600 -0.335 0.000 1.085 28 S CA -0.585 57.041 58.200 -0.957 0.000 1.096 28 S CB 0.602 62.906 63.200 -1.493 0.000 0.988 28 S HN 0.823 nan 8.310 nan 0.000 0.466 29 L N 5.746 126.915 121.223 -0.091 0.000 2.275 29 L HA 0.552 4.892 4.340 0.000 0.000 0.288 29 L C 0.270 177.100 176.870 -0.066 0.000 1.046 29 L CA 0.586 55.410 54.840 -0.027 0.000 0.805 29 L CB 0.226 42.320 42.059 0.059 0.000 1.193 29 L HN 0.855 nan 8.230 nan 0.000 0.426 30 N N 4.555 123.219 118.700 -0.059 0.000 2.716 30 N HA -0.268 4.472 4.740 0.000 0.000 0.250 30 N C -0.026 175.452 175.510 -0.053 0.000 1.033 30 N CA 1.285 54.309 53.050 -0.043 0.000 0.727 30 N CB -0.875 37.598 38.487 -0.024 0.000 0.950 30 N HN 0.891 nan 8.380 nan 0.000 0.541 31 Q N -4.147 115.601 119.800 -0.087 0.000 2.460 31 Q HA -0.205 4.135 4.340 0.000 0.000 0.248 31 Q C 0.911 176.865 176.000 -0.076 0.000 0.847 31 Q CA 1.416 57.171 55.803 -0.079 0.000 1.214 31 Q CB -1.668 27.052 28.738 -0.030 0.000 1.523 31 Q HN 0.676 nan 8.270 nan 0.000 0.602 32 G N 0.192 108.930 108.800 -0.102 0.000 2.508 32 G HA2 0.621 4.581 3.960 0.000 0.000 0.278 32 G HA3 0.621 4.581 3.960 0.000 0.000 0.278 32 G C 0.044 174.871 174.900 -0.122 0.000 1.389 32 G CA -0.070 44.982 45.100 -0.081 0.000 1.050 32 G HN 0.407 nan 8.290 nan 0.000 0.522 33 A N -1.282 121.498 122.820 -0.068 0.000 2.561 33 A HA 0.325 4.645 4.320 0.000 0.000 0.234 33 A C -0.418 177.097 177.584 -0.115 0.000 1.055 33 A CA 0.015 52.039 52.037 -0.023 0.000 0.756 33 A CB -0.171 18.831 19.000 0.003 0.000 0.986 33 A HN 0.468 nan 8.150 nan 0.000 0.505 34 W N 1.303 122.546 121.300 -0.095 0.000 2.190 34 W HA 0.364 5.021 4.660 -0.005 0.000 0.330 34 W C 1.275 177.692 176.519 -0.170 0.000 1.299 34 W CA 0.701 57.933 57.345 -0.190 0.000 1.215 34 W CB 0.549 29.901 29.460 -0.181 0.000 1.147 34 W HN 0.864 nan 8.180 nan 0.000 0.563 35 T N -0.300 114.184 114.554 -0.118 0.000 2.906 35 T HA 0.028 4.378 4.350 0.000 0.000 0.320 35 T C 0.381 175.200 174.700 0.199 0.000 1.088 35 T CA -0.674 61.383 62.100 -0.072 0.000 1.120 35 T CB 0.178 68.892 68.868 -0.256 0.000 1.000 35 T HN 0.378 nan 8.240 nan 0.000 0.550 36 T N 3.606 118.225 114.554 0.107 0.000 2.831 36 T HA 0.108 4.458 4.350 0.000 0.000 0.291 36 T C 0.710 175.469 174.700 0.099 0.000 0.981 36 T CA -0.392 61.769 62.100 0.102 0.000 1.174 36 T CB -0.194 68.702 68.868 0.047 0.000 0.929 36 T HN 0.460 nan 8.240 nan 0.000 0.532 37 L N 6.685 127.928 121.223 0.033 0.000 2.525 37 L HA 0.087 4.428 4.340 0.000 0.000 0.278 37 L C -0.633 176.180 176.870 -0.096 0.000 1.218 37 L CA -1.012 53.755 54.840 -0.122 0.000 0.878 37 L CB 0.698 42.664 42.059 -0.155 0.000 1.127 37 L HN 0.604 nan 8.230 nan 0.000 0.492 38 P HA 0.205 nan 4.420 nan 0.000 0.263 38 P C 0.436 177.704 177.300 -0.054 0.000 1.448 38 P CA 0.417 63.377 63.100 -0.232 0.000 0.983 38 P CB 0.663 32.083 31.700 -0.467 0.000 1.481 39 G N -0.149 108.710 108.800 0.099 0.000 2.568 39 G HA2 -0.173 3.787 3.960 0.000 0.000 0.222 39 G HA3 -0.173 3.787 3.960 0.000 0.000 0.222 39 G C -1.079 173.999 174.900 0.297 0.000 1.321 39 G CA -0.406 44.830 45.100 0.226 0.000 0.893 39 G HN 0.112 nan 8.290 nan 0.000 0.569 40 V N 3.374 123.462 119.914 0.291 0.000 2.472 40 V HA 0.581 4.702 4.120 0.000 0.000 0.290 40 V C -1.604 174.541 176.094 0.085 0.000 1.037 40 V CA -0.921 61.510 62.300 0.219 0.000 0.908 40 V CB 1.803 33.769 31.823 0.239 0.000 0.985 40 V HN 0.718 nan 8.190 nan 0.000 0.454 41 P HA 0.234 nan 4.420 nan 0.000 0.271 41 P C -0.896 176.324 177.300 -0.132 0.000 1.216 41 P CA -0.233 62.605 63.100 -0.436 0.000 0.776 41 P CB 0.688 32.176 31.700 -0.353 0.000 0.881 42 L N 2.153 123.330 121.223 -0.077 0.000 2.399 42 L HA 0.483 4.824 4.340 0.000 0.000 0.266 42 L C 1.402 178.269 176.870 -0.005 0.000 1.114 42 L CA 0.061 54.906 54.840 0.008 0.000 0.804 42 L CB 0.513 42.638 42.059 0.111 0.000 1.146 42 L HN 0.424 nan 8.230 nan 0.000 0.451 43 T N -1.676 112.874 114.554 -0.007 0.000 2.952 43 T HA 0.504 4.854 4.350 0.000 0.000 0.286 43 T C -0.127 174.577 174.700 0.007 0.000 1.024 43 T CA -1.155 60.941 62.100 -0.007 0.000 1.029 43 T CB 0.988 69.843 68.868 -0.021 0.000 1.094 43 T HN 0.343 nan 8.240 nan 0.000 0.515 44 K N 1.573 121.979 120.400 0.010 0.000 2.448 44 K HA 0.315 4.635 4.320 0.000 0.000 0.278 44 K C 0.807 177.421 176.600 0.024 0.000 1.009 44 K CA -0.216 56.085 56.287 0.024 0.000 0.995 44 K CB 0.418 32.926 32.500 0.014 0.000 0.917 44 K HN 0.813 nan 8.250 nan 0.000 0.481 45 S N 1.009 116.751 115.700 0.069 0.000 2.738 45 S HA 0.111 4.581 4.470 0.000 0.000 0.284 45 S C 0.930 175.552 174.600 0.036 0.000 1.146 45 S CA -0.679 57.575 58.200 0.089 0.000 0.997 45 S CB 1.226 64.589 63.200 0.272 0.000 1.081 45 S HN 0.719 nan 8.310 nan 0.000 0.553 46 E N -0.374 119.792 120.200 -0.057 0.000 2.516 46 E HA -0.053 4.297 4.350 0.000 0.000 0.199 46 E C -0.879 175.454 176.600 -0.444 0.000 1.069 46 E CA 0.475 56.704 56.400 -0.285 0.000 0.876 46 E CB -0.451 28.999 29.700 -0.416 0.000 0.843 46 E HN 0.701 nan 8.360 nan 0.000 0.530 47 Y N 1.255 121.620 120.300 0.108 0.000 2.341 47 Y HA 0.314 4.864 4.550 -0.000 0.000 0.338 47 Y C 0.225 176.220 175.900 0.159 0.000 0.965 47 Y CA -1.577 56.579 58.100 0.094 0.000 1.108 47 Y CB 1.341 39.809 38.460 0.014 0.000 1.180 47 Y HN -0.087 nan 8.280 nan 0.000 0.458 48 E N 1.648 121.998 120.200 0.251 0.000 2.465 48 E HA 0.289 4.639 4.350 0.000 0.000 0.260 48 E C 1.080 177.783 176.600 0.171 0.000 0.980 48 E CA 1.502 57.998 56.400 0.160 0.000 0.927 48 E CB 0.103 29.862 29.700 0.099 0.000 0.934 48 E HN 0.934 nan 8.360 nan 0.000 0.459 49 G N 3.177 112.003 108.800 0.044 0.000 2.176 49 G HA2 -0.292 3.669 3.960 0.000 0.000 0.253 49 G HA3 -0.292 3.669 3.960 0.000 0.000 0.253 49 G C -0.598 174.103 174.900 -0.331 0.000 0.979 49 G CA 0.322 45.336 45.100 -0.145 0.000 0.641 49 G HN 0.504 nan 8.290 nan 0.000 0.530 50 Y N -0.235 120.073 120.300 0.013 0.000 2.425 50 Y HA 0.589 5.139 4.550 -0.000 0.000 0.344 50 Y C 0.624 176.570 175.900 0.076 0.000 0.969 50 Y CA -0.525 57.606 58.100 0.051 0.000 1.052 50 Y CB 2.195 40.768 38.460 0.187 0.000 1.215 50 Y HN 0.514 nan 8.280 nan 0.000 0.451 51 V N 0.388 120.412 119.914 0.183 0.000 3.193 51 V HA 0.830 4.950 4.120 0.000 0.000 0.320 51 V C -0.858 175.303 176.094 0.111 0.000 1.112 51 V CA -1.093 61.292 62.300 0.141 0.000 1.026 51 V CB 1.917 33.815 31.823 0.125 0.000 1.128 51 V HN 0.832 nan 8.190 nan 0.000 0.452 52 K N 0.302 120.693 120.400 -0.015 0.000 2.533 52 K HA 0.886 5.206 4.320 0.000 0.000 0.272 52 K C -2.053 174.465 176.600 -0.136 0.000 0.985 52 K CA -0.853 55.319 56.287 -0.193 0.000 0.876 52 K CB 2.513 34.672 32.500 -0.568 0.000 1.452 52 K HN 0.895 nan 8.250 nan 0.000 0.439 53 V N 0.510 120.319 119.914 -0.174 0.000 3.048 53 V HA 0.489 4.609 4.120 0.000 0.000 0.303 53 V C -1.761 174.239 176.094 -0.156 0.000 1.214 53 V CA -0.227 61.997 62.300 -0.127 0.000 0.984 53 V CB 2.713 34.492 31.823 -0.074 0.000 1.054 53 V HN 0.969 nan 8.190 nan 0.000 0.430 54 T N 7.004 121.486 114.554 -0.120 0.000 2.786 54 T HA 0.574 4.924 4.350 0.000 0.000 0.283 54 T C -0.633 174.005 174.700 -0.104 0.000 0.992 54 T CA -0.253 61.781 62.100 -0.111 0.000 0.954 54 T CB 0.859 69.680 68.868 -0.079 0.000 0.934 54 T HN 0.424 nan 8.240 nan 0.000 0.440 55 I N 3.018 123.501 120.570 -0.145 0.000 2.304 55 I HA 0.254 4.424 4.170 0.000 0.000 0.291 55 I C 0.841 176.899 176.117 -0.097 0.000 1.018 55 I CA -0.916 60.286 61.300 -0.163 0.000 1.260 55 I CB 0.799 38.583 38.000 -0.360 0.000 1.390 55 I HN 0.740 nan 8.210 nan 0.000 0.475 56 E N 5.128 125.299 120.200 -0.049 0.000 2.480 56 E HA 0.356 4.707 4.350 0.000 0.000 0.258 56 E C -0.686 175.899 176.600 -0.025 0.000 0.984 56 E CA -0.004 56.380 56.400 -0.026 0.000 0.930 56 E CB 0.609 30.306 29.700 -0.006 0.000 0.936 56 E HN 0.787 nan 8.360 nan 0.000 0.466 57 A N 4.455 127.263 122.820 -0.020 0.000 2.612 57 A HA 0.349 4.669 4.320 0.000 0.000 0.293 57 A C -1.012 176.569 177.584 -0.005 0.000 1.075 57 A CA -0.830 51.198 52.037 -0.014 0.000 0.680 57 A CB 1.223 20.209 19.000 -0.024 0.000 1.279 57 A HN 0.699 nan 8.150 nan 0.000 0.411 58 E N 0.596 120.795 120.200 -0.001 0.000 2.345 58 E HA 0.292 4.642 4.350 0.000 0.000 0.259 58 E C -0.006 176.598 176.600 0.007 0.000 1.117 58 E CA -0.477 55.925 56.400 0.003 0.000 0.913 58 E CB 0.774 30.476 29.700 0.003 0.000 1.057 58 E HN 0.724 nan 8.360 nan 0.000 0.432 59 E N 0.173 120.378 120.200 0.008 0.000 2.568 59 E HA -0.084 4.266 4.350 0.000 0.000 0.262 59 E C 0.416 177.025 176.600 0.014 0.000 0.961 59 E CA 0.880 57.288 56.400 0.012 0.000 0.945 59 E CB -0.004 29.702 29.700 0.010 0.000 0.924 59 E HN 0.687 nan 8.360 nan 0.000 0.467 60 G N 3.114 111.926 108.800 0.021 0.000 2.176 60 G HA2 -0.275 3.685 3.960 0.000 0.000 0.252 60 G HA3 -0.275 3.685 3.960 0.000 0.000 0.252 60 G C 0.033 174.944 174.900 0.020 0.000 1.024 60 G CA 0.322 45.435 45.100 0.022 0.000 0.755 60 G HN 0.524 nan 8.290 nan 0.000 0.507 61 S N -0.948 114.765 115.700 0.021 0.000 2.652 61 S HA 0.700 5.171 4.470 0.000 0.000 0.270 61 S C 0.130 174.744 174.600 0.023 0.000 1.243 61 S CA -0.079 58.129 58.200 0.014 0.000 0.999 61 S CB 1.886 65.088 63.200 0.004 0.000 0.973 61 S HN 0.672 nan 8.310 nan 0.000 0.544 62 Q N 0.373 120.179 119.800 0.010 0.000 2.377 62 Q HA 0.638 4.978 4.340 0.000 0.000 0.279 62 Q C -2.022 173.974 176.000 -0.005 0.000 1.049 62 Q CA -0.821 54.992 55.803 0.016 0.000 0.825 62 Q CB 1.207 29.950 28.738 0.008 0.000 1.401 62 Q HN 0.557 nan 8.270 nan 0.000 0.404 63 L N -0.953 120.279 121.223 0.014 0.000 2.350 63 L HA 0.768 5.108 4.340 0.000 0.000 0.260 63 L C -1.283 175.604 176.870 0.028 0.000 1.015 63 L CA -0.763 54.063 54.840 -0.023 0.000 0.821 63 L CB 2.051 44.057 42.059 -0.088 0.000 1.370 63 L HN 0.527 nan 8.230 nan 0.000 0.416 64 R N 1.102 121.572 120.500 -0.050 0.000 2.445 64 R HA 0.934 5.274 4.340 0.000 0.000 0.308 64 R C -1.013 175.317 176.300 0.050 0.000 0.961 64 R CA -0.611 55.502 56.100 0.023 0.000 0.862 64 R CB 1.993 32.285 30.300 -0.014 0.000 1.144 64 R HN 1.007 nan 8.270 nan 0.000 0.447 65 A N 1.465 124.443 122.820 0.263 0.000 2.515 65 A HA 0.839 5.160 4.320 0.000 0.000 0.298 65 A C -1.494 176.314 177.584 0.372 0.000 1.059 65 A CA -0.673 51.524 52.037 0.267 0.000 0.698 65 A CB 2.026 21.113 19.000 0.145 0.000 1.289 65 A HN 0.718 nan 8.150 nan 0.000 0.404 66 A N 1.023 124.060 122.820 0.361 0.000 2.371 66 A HA 0.818 5.138 4.320 0.000 0.000 0.311 66 A C -1.108 176.701 177.584 0.375 0.000 1.068 66 A CA -0.422 51.925 52.037 0.518 0.000 0.744 66 A CB 0.548 19.906 19.000 0.595 0.000 1.239 66 A HN 0.709 nan 8.150 nan 0.000 0.435 67 F N 2.428 122.719 119.950 0.568 0.000 2.399 67 F HA 0.530 5.057 4.527 0.001 0.000 0.328 67 F C 1.009 176.988 175.800 0.299 0.000 1.084 67 F CA -0.057 58.158 58.000 0.359 0.000 1.053 67 F CB 1.663 40.714 39.000 0.085 0.000 1.209 67 F HN 0.773 nan 8.300 nan 0.000 0.502 68 N N 0.137 118.914 118.700 0.127 0.000 2.732 68 N HA 0.157 4.897 4.740 0.000 0.000 0.259 68 N C -1.182 173.917 175.510 -0.686 0.000 1.402 68 N CA -0.835 51.852 53.050 -0.606 0.000 0.829 68 N CB 1.531 39.043 38.487 -1.626 0.000 1.495 68 N HN 0.766 nan 8.380 nan 0.000 0.511 69 N N -1.347 116.559 118.700 -1.323 0.000 2.314 69 N HA 0.182 4.923 4.740 0.000 0.000 0.200 69 N C 0.910 176.156 175.510 -0.440 0.000 1.135 69 N CA 0.203 52.549 53.050 -1.174 0.000 0.835 69 N CB 0.028 37.412 38.487 -1.838 0.000 0.989 69 N HN 0.877 nan 8.380 nan 0.000 0.478 70 G N -0.364 108.201 108.800 -0.392 0.000 2.179 70 G HA2 -0.290 3.671 3.960 0.000 0.000 0.260 70 G HA3 -0.290 3.671 3.960 0.000 0.000 0.260 70 G C 0.425 175.122 174.900 -0.339 0.000 0.977 70 G CA 0.406 45.292 45.100 -0.355 0.000 0.641 70 G HN 0.418 nan 8.290 nan 0.000 0.533 71 S N -0.435 115.057 115.700 -0.346 0.000 2.977 71 S HA 0.500 4.971 4.470 0.000 0.000 0.250 71 S C 1.442 175.903 174.600 -0.232 0.000 1.005 71 S CA 0.931 58.984 58.200 -0.246 0.000 1.081 71 S CB 0.615 63.710 63.200 -0.174 0.000 1.018 71 S HN 2.129 nan 8.310 nan 0.000 0.539 72 G N 1.820 110.429 108.800 -0.318 0.000 2.143 72 G HA2 -0.208 3.752 3.960 0.000 0.000 0.249 72 G HA3 -0.208 3.752 3.960 0.000 0.000 0.249 72 G C -0.228 174.597 174.900 -0.125 0.000 0.981 72 G CA -0.270 44.736 45.100 -0.157 0.000 0.665 72 G HN 0.442 nan 8.290 nan 0.000 0.528 73 Q N -0.868 118.725 119.800 -0.344 0.000 2.241 73 Q HA 0.612 4.952 4.340 0.000 0.000 0.254 73 Q C -0.478 175.309 176.000 -0.354 0.000 0.917 73 Q CA -0.215 55.482 55.803 -0.176 0.000 0.919 73 Q CB 1.346 30.003 28.738 -0.135 0.000 1.237 73 Q HN 0.424 nan 8.270 nan 0.000 0.434 74 W N 0.660 122.051 121.300 0.152 0.000 2.781 74 W HA 0.300 4.959 4.660 -0.002 0.000 0.345 74 W C -0.269 176.567 176.519 0.529 0.000 1.085 74 W CA -0.521 57.005 57.345 0.303 0.000 1.198 74 W CB 1.373 30.946 29.460 0.189 0.000 1.423 74 W HN 0.429 nan 8.180 nan 0.000 0.532 75 D N 1.782 122.721 120.400 0.899 0.000 2.420 75 D HA 0.134 4.774 4.640 0.000 0.000 0.255 75 D C -0.130 176.636 176.300 0.777 0.000 1.185 75 D CA -0.377 54.081 54.000 0.764 0.000 0.904 75 D CB 0.130 41.376 40.800 0.743 0.000 1.102 75 D HN 0.415 nan 8.370 nan 0.000 0.534 76 N N 2.661 121.658 118.700 0.495 0.000 2.291 76 N HA 0.115 4.856 4.740 0.000 0.000 0.244 76 N C -0.099 175.363 175.510 -0.082 0.000 1.216 76 N CA -0.522 52.693 53.050 0.275 0.000 0.879 76 N CB -0.158 38.445 38.487 0.193 0.000 1.167 76 N HN 0.224 nan 8.380 nan 0.000 0.515 77 N N 1.970 120.563 118.700 -0.178 0.000 2.727 77 N HA -0.227 4.513 4.740 0.000 0.000 0.251 77 N C -0.810 174.614 175.510 -0.144 0.000 1.040 77 N CA 0.976 53.795 53.050 -0.384 0.000 0.712 77 N CB -1.032 36.843 38.487 -1.021 0.000 0.912 77 N HN 0.375 nan 8.380 nan 0.000 0.545 78 Q N -2.375 117.410 119.800 -0.025 0.000 2.487 78 Q HA -0.189 4.152 4.340 0.000 0.000 0.279 78 Q C 1.179 177.161 176.000 -0.029 0.000 1.228 78 Q CA 2.072 57.871 55.803 -0.007 0.000 0.873 78 Q CB -2.245 26.488 28.738 -0.008 0.000 1.260 78 Q HN 1.490 nan 8.270 nan 0.000 0.471 79 G N -0.610 108.169 108.800 -0.035 0.000 2.179 79 G HA2 -0.403 3.558 3.960 0.000 0.000 0.260 79 G HA3 -0.403 3.558 3.960 0.000 0.000 0.260 79 G C 0.861 175.721 174.900 -0.066 0.000 0.977 79 G CA 0.655 45.723 45.100 -0.053 0.000 0.641 79 G HN 0.456 nan 8.290 nan 0.000 0.533 80 R N 0.449 120.898 120.500 -0.085 0.000 2.280 80 R HA 0.252 4.592 4.340 0.000 0.000 0.195 80 R C 0.417 176.677 176.300 -0.066 0.000 0.935 80 R CA 0.289 56.344 56.100 -0.075 0.000 1.033 80 R CB 0.063 30.310 30.300 -0.088 0.000 0.964 80 R HN 0.488 nan 8.270 nan 0.000 0.489 81 D N -1.619 118.717 120.400 -0.106 0.000 10.852 81 D HA -0.225 4.415 4.640 0.000 0.000 0.361 81 D C -0.964 175.236 176.300 -0.167 0.000 3.101 81 D CA 0.976 54.949 54.000 -0.045 0.000 2.575 81 D CB -0.423 40.475 40.800 0.164 0.000 1.168 81 D HN -0.017 nan 8.370 nan 0.000 0.953 82 Y N -0.047 120.348 120.300 0.157 0.000 2.387 82 Y HA 0.363 4.913 4.550 -0.001 0.000 0.336 82 Y C 0.601 176.432 175.900 -0.116 0.000 1.067 82 Y CA -0.506 57.596 58.100 0.004 0.000 1.114 82 Y CB 1.229 39.769 38.460 0.133 0.000 1.208 82 Y HN 0.013 nan 8.280 nan 0.000 0.458 83 D N 3.459 123.764 120.400 -0.159 0.000 2.303 83 D HA 0.321 4.962 4.640 0.000 0.000 0.236 83 D C -1.193 174.829 176.300 -0.463 0.000 1.068 83 D CA -0.065 53.827 54.000 -0.180 0.000 0.830 83 D CB 1.148 41.883 40.800 -0.109 0.000 1.109 83 D HN 0.250 nan 8.370 nan 0.000 0.496 84 F N 0.778 120.702 119.950 -0.044 0.000 2.507 84 F HA 0.269 4.797 4.527 0.001 0.000 0.325 84 F C 0.889 176.627 175.800 -0.103 0.000 1.116 84 F CA -0.827 57.088 58.000 -0.143 0.000 0.930 84 F CB 1.770 40.734 39.000 -0.060 0.000 1.146 84 F HN 0.093 nan 8.300 nan 0.000 0.447 85 S N 0.607 116.346 115.700 0.066 0.000 2.722 85 S HA 0.571 5.041 4.470 0.000 0.000 0.292 85 S C -0.237 174.502 174.600 0.232 0.000 1.135 85 S CA -0.938 57.343 58.200 0.135 0.000 1.003 85 S CB 1.312 64.585 63.200 0.122 0.000 1.067 85 S HN 0.489 nan 8.310 nan 0.000 0.546 86 S N 1.084 116.870 115.700 0.143 0.000 2.573 86 S HA 0.489 4.959 4.470 0.000 0.000 0.297 86 S C 0.837 175.521 174.600 0.140 0.000 1.280 86 S CA 0.780 59.047 58.200 0.111 0.000 1.061 86 S CB -0.740 62.498 63.200 0.064 0.000 0.812 86 S HN 1.658 nan 8.310 nan 0.000 0.500 87 G N 1.513 110.365 108.800 0.088 0.000 2.396 87 G HA2 -0.038 3.922 3.960 0.000 0.000 0.254 87 G HA3 -0.038 3.922 3.960 0.000 0.000 0.254 87 G C -1.230 173.671 174.900 0.002 0.000 1.248 87 G CA -0.566 44.545 45.100 0.019 0.000 1.033 87 G HN 0.902 nan 8.290 nan 0.000 0.502 88 V N 1.256 121.089 119.914 -0.135 0.000 2.459 88 V HA 0.788 4.908 4.120 0.000 0.000 0.295 88 V C -0.083 175.827 176.094 -0.307 0.000 1.029 88 V CA -0.459 61.797 62.300 -0.072 0.000 0.874 88 V CB 1.430 33.261 31.823 0.014 0.000 0.985 88 V HN 0.902 nan 8.190 nan 0.000 0.438 89 H N 0.833 120.015 119.070 0.187 0.000 2.980 89 H HA 0.701 5.257 4.556 -0.000 0.000 0.367 89 H C -0.614 174.864 175.328 0.250 0.000 1.206 89 H CA -0.559 55.620 56.048 0.218 0.000 1.126 89 H CB 2.125 32.099 29.762 0.354 0.000 1.838 89 H HN 0.576 nan 8.280 nan 0.000 0.552 90 T N 2.206 116.954 114.554 0.324 0.000 2.812 90 T HA 0.307 4.657 4.350 0.000 0.000 0.282 90 T C -1.052 173.815 174.700 0.277 0.000 0.990 90 T CA -0.655 61.601 62.100 0.259 0.000 0.960 90 T CB 0.926 69.813 68.868 0.032 0.000 0.948 90 T HN 0.267 nan 8.240 nan 0.000 0.438 91 L N 3.974 125.378 121.223 0.302 0.000 2.257 91 L HA 0.813 5.153 4.340 0.000 0.000 0.290 91 L C -0.539 176.413 176.870 0.136 0.000 1.044 91 L CA -0.338 54.614 54.840 0.187 0.000 0.810 91 L CB 0.128 42.257 42.059 0.116 0.000 1.193 91 L HN 0.752 nan 8.230 nan 0.000 0.425 92 A N 3.607 126.471 122.820 0.074 0.000 2.375 92 A HA 0.583 4.903 4.320 0.000 0.000 0.295 92 A C -0.516 177.057 177.584 -0.018 0.000 1.066 92 A CA -0.477 51.560 52.037 -0.001 0.000 0.722 92 A CB 0.584 19.632 19.000 0.079 0.000 1.206 92 A HN 0.789 nan 8.150 nan 0.000 0.435 93 D N 1.907 122.265 120.400 -0.070 0.000 2.689 93 D HA -0.202 4.438 4.640 0.000 0.000 0.237 93 D C 1.138 177.473 176.300 0.058 0.000 1.148 93 D CA 2.589 56.575 54.000 -0.024 0.000 0.656 93 D CB -1.278 39.503 40.800 -0.031 0.000 1.050 93 D HN 2.113 nan 8.370 nan 0.000 0.426 94 G N -0.367 108.502 108.800 0.115 0.000 2.162 94 G HA2 -0.360 3.600 3.960 0.000 0.000 0.260 94 G HA3 -0.360 3.600 3.960 0.000 0.000 0.260 94 G C 0.253 175.289 174.900 0.228 0.000 0.976 94 G CA 0.480 45.737 45.100 0.260 0.000 0.655 94 G HN 0.529 nan 8.290 nan 0.000 0.533 95 R N -0.452 120.119 120.500 0.118 0.000 2.599 95 R HA 0.683 5.023 4.340 0.000 0.000 0.295 95 R C -0.361 175.983 176.300 0.074 0.000 0.963 95 R CA -0.842 55.314 56.100 0.093 0.000 0.883 95 R CB 1.690 32.029 30.300 0.064 0.000 1.171 95 R HN 0.229 nan 8.270 nan 0.000 0.450 96 I N 4.235 124.842 120.570 0.062 0.000 2.377 96 I HA 0.402 4.572 4.170 0.000 0.000 0.293 96 I C -0.293 175.884 176.117 0.099 0.000 0.987 96 I CA -0.604 60.739 61.300 0.071 0.000 1.185 96 I CB 1.304 39.269 38.000 -0.058 0.000 1.341 96 I HN 0.305 nan 8.210 nan 0.000 0.455 97 L N 4.038 125.349 121.223 0.146 0.000 2.354 97 L HA 0.458 4.798 4.340 0.000 0.000 0.264 97 L C 0.150 177.141 176.870 0.202 0.000 1.008 97 L CA -0.714 54.207 54.840 0.135 0.000 0.819 97 L CB 2.253 44.346 42.059 0.056 0.000 1.339 97 L HN 0.494 nan 8.230 nan 0.000 0.420 98 S N 0.414 116.205 115.700 0.150 0.000 2.573 98 S HA 0.478 4.948 4.470 0.000 0.000 0.277 98 S C 0.468 175.027 174.600 -0.067 0.000 1.346 98 S CA 0.730 58.922 58.200 -0.014 0.000 1.034 98 S CB 0.919 64.089 63.200 -0.050 0.000 0.879 98 S HN 1.003 nan 8.310 nan 0.000 0.528 99 G N 1.832 110.549 108.800 -0.138 0.000 2.593 99 G HA2 -0.192 3.769 3.960 0.000 0.000 0.237 99 G HA3 -0.192 3.769 3.960 0.000 0.000 0.237 99 G C -0.079 174.704 174.900 -0.194 0.000 1.312 99 G CA -0.204 44.813 45.100 -0.138 0.000 0.896 99 G HN 1.199 nan 8.290 nan 0.000 0.574 100 T N -0.617 113.738 114.554 -0.331 0.000 2.936 100 T HA 0.695 5.045 4.350 0.000 0.000 0.282 100 T C -2.686 171.603 174.700 -0.684 0.000 1.003 100 T CA -1.119 60.587 62.100 -0.656 0.000 1.005 100 T CB 1.756 70.239 68.868 -0.643 0.000 1.097 100 T HN 0.558 nan 8.240 nan 0.000 0.532 101 P HA 0.158 nan 4.420 nan 0.000 0.264 101 P C -0.054 176.856 177.300 -0.650 0.000 1.183 101 P CA -0.103 62.406 63.100 -0.985 0.000 0.763 101 P CB 0.374 31.099 31.700 -1.624 0.000 0.807 102 K N 0.000 120.177 120.400 -0.371 0.000 2.780 102 K HA 0.000 4.320 4.320 0.000 0.000 0.191 102 K CA 0.000 56.151 56.287 -0.227 0.000 0.838 102 K CB 0.000 32.421 32.500 -0.132 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543