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 1ru0_1_B DATA FIRST_RESID 4 DATA SEQUENCE DAQWLTAEER DQLIPGLKAA GWSELSERDA IYKEFSFKNF NQAFGFMSRV DATA SEQUENCE ALQAEKMNHH PEWFNVYNKV QITLTSHDCG GLTKRDVKLA QFIEKAAA 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.271 176.300 -0.048 0.000 2.045 4 D CA 0.000 53.971 54.000 -0.048 0.000 0.868 4 D CB 0.000 nan 40.800 nan 0.000 0.688 5 A N -0.456 122.355 122.820 -0.016 0.000 2.324 5 A HA 0.647 4.968 4.320 0.001 0.000 0.220 5 A C 1.505 179.119 177.584 0.051 0.000 1.209 5 A CA 1.815 53.856 52.037 0.007 0.000 0.918 5 A CB -0.042 nan 19.000 nan 0.000 0.959 5 A HN 1.722 nan 8.150 nan 0.000 0.507 6 Q N -0.867 118.962 119.800 0.048 0.000 2.221 6 Q HA 0.479 4.820 4.340 0.001 0.000 0.242 6 Q C -0.502 175.620 176.000 0.203 0.000 0.940 6 Q CA -0.952 54.894 55.803 0.072 0.000 0.896 6 Q CB 0.050 28.800 28.738 0.019 0.000 1.226 6 Q HN 0.501 nan 8.270 nan 0.000 0.463 7 W N 1.044 122.339 121.300 -0.007 0.000 2.293 7 W HA 0.225 4.886 4.660 0.001 0.000 0.342 7 W C 0.434 176.947 176.519 -0.010 0.000 1.274 7 W CA -0.668 56.675 57.345 -0.004 0.000 1.290 7 W CB -0.296 29.165 29.460 0.002 0.000 1.176 7 W HN 0.669 nan 8.180 nan 0.000 0.570 8 L N 3.643 124.965 121.223 0.166 0.000 2.453 8 L HA 0.064 4.404 4.340 0.001 0.000 0.272 8 L C 1.373 178.298 176.870 0.092 0.000 1.182 8 L CA -0.009 54.878 54.840 0.078 0.000 0.858 8 L CB -0.060 42.006 42.059 0.011 0.000 1.120 8 L HN 0.464 nan 8.230 nan 0.000 0.474 9 T N -0.324 114.271 114.554 0.069 0.000 2.788 9 T HA 0.363 4.714 4.350 0.001 0.000 0.280 9 T C 1.194 175.918 174.700 0.039 0.000 0.984 9 T CA -0.209 61.929 62.100 0.064 0.000 0.972 9 T CB 1.465 70.361 68.868 0.047 0.000 1.039 9 T HN 0.624 nan 8.240 nan 0.000 0.530 10 A N -0.064 122.777 122.820 0.036 0.000 1.908 10 A HA -0.108 4.213 4.320 0.001 0.000 0.218 10 A C 2.307 179.899 177.584 0.014 0.000 1.181 10 A CA 2.026 54.076 52.037 0.022 0.000 0.627 10 A CB -1.226 17.788 19.000 0.023 0.000 0.818 10 A HN 1.044 nan 8.150 nan 0.000 0.445 11 E N -0.159 120.050 120.200 0.015 0.000 2.077 11 E HA -0.224 4.127 4.350 0.001 0.000 0.193 11 E C 1.902 178.505 176.600 0.005 0.000 0.989 11 E CA 1.362 57.768 56.400 0.009 0.000 0.800 11 E CB -0.154 29.552 29.700 0.009 0.000 0.746 11 E HN 0.754 nan 8.360 nan 0.000 0.452 12 E N 0.107 120.311 120.200 0.007 0.000 2.077 12 E HA -0.187 4.163 4.350 0.001 0.000 0.193 12 E C 2.298 178.894 176.600 -0.007 0.000 0.989 12 E CA 0.902 57.302 56.400 0.000 0.000 0.800 12 E CB -0.046 29.657 29.700 0.004 0.000 0.746 12 E HN 0.205 nan 8.360 nan 0.000 0.452 13 R N 0.713 121.210 120.500 -0.005 0.000 2.081 13 R HA -0.157 4.184 4.340 0.001 0.000 0.235 13 R C 2.123 178.417 176.300 -0.009 0.000 1.131 13 R CA 1.654 57.747 56.100 -0.012 0.000 0.960 13 R CB -0.241 30.052 30.300 -0.012 0.000 0.856 13 R HN 0.137 nan 8.270 nan 0.000 0.436 14 D N 0.135 120.533 120.400 -0.003 0.000 2.178 14 D HA -0.170 4.470 4.640 0.001 0.000 0.202 14 D C 2.325 178.624 176.300 -0.003 0.000 0.974 14 D CA 1.754 55.753 54.000 -0.001 0.000 0.841 14 D CB 0.188 40.989 40.800 0.002 0.000 0.953 14 D HN 0.308 nan 8.370 nan 0.000 0.478 15 Q N -0.272 119.525 119.800 -0.005 0.000 2.187 15 Q HA 0.166 4.507 4.340 0.001 0.000 0.199 15 Q C 2.271 178.264 176.000 -0.012 0.000 0.957 15 Q CA 1.211 57.011 55.803 -0.006 0.000 0.857 15 Q CB -0.572 28.162 28.738 -0.006 0.000 0.929 15 Q HN 0.487 nan 8.270 nan 0.000 0.453 16 L N -0.799 120.413 121.223 -0.019 0.000 2.425 16 L HA 0.138 4.478 4.340 0.001 0.000 0.215 16 L C 2.264 179.111 176.870 -0.038 0.000 1.065 16 L CA -0.002 54.819 54.840 -0.031 0.000 0.842 16 L CB 0.114 42.147 42.059 -0.043 0.000 1.033 16 L HN 0.227 nan 8.230 nan 0.000 0.474 17 I N 0.744 121.296 120.570 -0.030 0.000 2.353 17 I HA -0.079 4.092 4.170 0.001 0.000 0.248 17 I C -0.115 176.003 176.117 0.001 0.000 1.119 17 I CA 1.151 62.436 61.300 -0.024 0.000 1.417 17 I CB -2.217 35.775 38.000 -0.014 0.000 1.078 17 I HN 0.099 nan 8.210 nan 0.000 0.421 18 P HA -0.127 nan 4.420 nan 0.000 0.216 18 P C 1.782 179.097 177.300 0.025 0.000 1.150 18 P CA 1.761 64.871 63.100 0.018 0.000 0.843 18 P CB -0.186 31.521 31.700 0.012 0.000 0.787 19 G N -0.459 108.350 108.800 0.015 0.000 2.418 19 G HA2 -0.217 3.744 3.960 0.001 0.000 0.217 19 G HA3 -0.217 3.744 3.960 0.001 0.000 0.217 19 G C 1.459 176.388 174.900 0.048 0.000 1.158 19 G CA 0.512 45.626 45.100 0.024 0.000 0.771 19 G HN 0.229 nan 8.290 nan 0.000 0.545 20 L N -0.211 121.030 121.223 0.030 0.000 2.093 20 L HA -0.004 4.337 4.340 0.001 0.000 0.208 20 L C 2.928 179.932 176.870 0.223 0.000 1.085 20 L CA 1.048 55.929 54.840 0.069 0.000 0.755 20 L CB -0.281 41.688 42.059 -0.150 0.000 0.904 20 L HN 0.175 nan 8.230 nan 0.000 0.435 21 K N 0.243 120.728 120.400 0.142 0.000 2.097 21 K HA -0.101 4.220 4.320 0.001 0.000 0.205 21 K C 2.211 178.871 176.600 0.099 0.000 1.050 21 K CA 1.255 57.625 56.287 0.138 0.000 0.938 21 K CB -0.199 32.353 32.500 0.086 0.000 0.718 21 K HN 0.256 nan 8.250 nan 0.000 0.442 22 A N 1.276 124.142 122.820 0.077 0.000 2.015 22 A HA -0.055 4.266 4.320 0.001 0.000 0.219 22 A C 2.168 179.786 177.584 0.055 0.000 1.163 22 A CA 1.650 53.717 52.037 0.051 0.000 0.646 22 A CB -0.384 18.640 19.000 0.039 0.000 0.806 22 A HN 0.315 nan 8.150 nan 0.000 0.448 23 A N -2.151 120.734 122.820 0.108 0.000 2.238 23 A HA 0.428 4.749 4.320 0.001 0.000 0.208 23 A C 1.669 179.276 177.584 0.039 0.000 1.177 23 A CA 1.251 53.358 52.037 0.116 0.000 0.804 23 A CB -0.567 18.572 19.000 0.231 0.000 0.823 23 A HN 1.735 nan 8.150 nan 0.000 0.482 24 G N -2.978 105.836 108.800 0.024 0.000 2.192 24 G HA2 -0.204 3.756 3.960 0.001 0.000 0.193 24 G HA3 -0.204 3.756 3.960 0.001 0.000 0.193 24 G C -0.167 174.628 174.900 -0.175 0.000 0.999 24 G CA -0.273 44.745 45.100 -0.137 0.000 0.659 24 G HN 0.329 nan 8.290 nan 0.000 0.503 25 W N 2.097 123.358 121.300 -0.064 0.000 2.237 25 W HA 0.618 5.279 4.660 0.001 0.000 0.335 25 W C 0.924 177.455 176.519 0.021 0.000 1.230 25 W CA 0.484 57.816 57.345 -0.021 0.000 1.253 25 W CB 1.295 30.765 29.460 0.016 0.000 1.129 25 W HN 0.547 nan 8.180 nan 0.000 0.590 26 S N 0.178 116.056 115.700 0.298 0.000 2.632 26 S HA 0.582 5.053 4.470 0.001 0.000 0.289 26 S C -1.016 173.719 174.600 0.224 0.000 1.115 26 S CA -1.289 57.038 58.200 0.211 0.000 0.889 26 S CB 1.935 65.230 63.200 0.159 0.000 1.116 26 S HN 0.509 nan 8.310 nan 0.000 0.486 27 E N 1.096 121.378 120.200 0.136 0.000 2.197 27 E HA 0.397 4.747 4.350 0.001 0.000 0.281 27 E C -0.617 176.023 176.600 0.067 0.000 0.995 27 E CA -0.598 55.862 56.400 0.100 0.000 0.808 27 E CB 1.217 30.948 29.700 0.052 0.000 1.093 27 E HN 0.471 nan 8.360 nan 0.000 0.394 28 L N 1.985 123.244 121.223 0.060 0.000 2.452 28 L HA -0.001 4.339 4.340 0.001 0.000 0.267 28 L C 1.691 178.558 176.870 -0.006 0.000 1.188 28 L CA 0.050 54.898 54.840 0.012 0.000 0.821 28 L CB 0.698 42.764 42.059 0.011 0.000 1.102 28 L HN 0.682 nan 8.230 nan 0.000 0.470 29 S N -0.000 115.687 115.700 -0.021 0.000 2.425 29 S HA -0.073 4.397 4.470 0.001 0.000 0.225 29 S C 1.534 176.122 174.600 -0.021 0.000 1.024 29 S CA 0.679 58.867 58.200 -0.020 0.000 0.951 29 S CB -0.130 63.056 63.200 -0.022 0.000 0.796 29 S HN 0.743 nan 8.310 nan 0.000 0.498 30 E N 1.345 121.531 120.200 -0.023 0.000 2.474 30 E HA 0.318 4.668 4.350 0.001 0.000 0.194 30 E C 0.827 177.416 176.600 -0.018 0.000 1.041 30 E CA -0.112 56.277 56.400 -0.018 0.000 0.874 30 E CB -0.119 29.570 29.700 -0.018 0.000 0.914 30 E HN 0.768 nan 8.360 nan 0.000 0.498 31 R N -0.607 119.880 120.500 -0.021 0.000 2.774 31 R HA 0.439 4.780 4.340 0.001 0.000 0.272 31 R C -1.592 174.679 176.300 -0.049 0.000 1.000 31 R CA -0.888 55.196 56.100 -0.027 0.000 0.906 31 R CB 1.454 31.751 30.300 -0.005 0.000 1.227 31 R HN 0.074 nan 8.270 nan 0.000 0.468 32 D N 1.357 121.698 120.400 -0.099 0.000 2.517 32 D HA 0.436 5.076 4.640 0.001 0.000 0.220 32 D C -1.237 175.007 176.300 -0.093 0.000 1.158 32 D CA 0.137 54.049 54.000 -0.147 0.000 0.992 32 D CB 0.369 40.977 40.800 -0.319 0.000 1.058 32 D HN 0.628 nan 8.370 nan 0.000 0.516 33 A N 2.689 125.497 122.820 -0.019 0.000 2.606 33 A HA 0.662 4.983 4.320 0.001 0.000 0.293 33 A C -0.714 176.937 177.584 0.111 0.000 1.082 33 A CA -0.915 51.149 52.037 0.045 0.000 0.685 33 A CB 0.924 19.969 19.000 0.075 0.000 1.284 33 A HN 0.453 nan 8.150 nan 0.000 0.408 34 I N -1.507 119.170 120.570 0.177 0.000 2.648 34 I HA 0.883 5.054 4.170 0.001 0.000 0.304 34 I C -0.800 175.638 176.117 0.534 0.000 1.009 34 I CA -0.889 60.596 61.300 0.308 0.000 1.114 34 I CB 1.834 39.971 38.000 0.229 0.000 1.293 34 I HN 0.767 nan 8.210 nan 0.000 0.449 35 Y N 3.425 123.983 120.300 0.429 0.000 2.534 35 Y HA 0.673 5.223 4.550 0.001 0.000 0.345 35 Y C -1.381 174.507 175.900 -0.020 0.000 1.031 35 Y CA -0.908 57.356 58.100 0.274 0.000 1.022 35 Y CB 1.962 40.503 38.460 0.134 0.000 1.292 35 Y HN 0.823 nan 8.280 nan 0.000 0.459 36 K N 4.023 123.713 120.400 -1.183 0.000 2.569 36 K HA 0.236 4.557 4.320 0.001 0.000 0.259 36 K C -2.079 173.834 176.600 -1.145 0.000 0.932 36 K CA -0.629 54.876 56.287 -1.303 0.000 0.833 36 K CB 1.855 33.150 32.500 -2.008 0.000 1.340 36 K HN 0.836 nan 8.250 nan 0.000 0.429 37 E N 4.219 123.917 120.200 -0.836 0.000 2.156 37 E HA 0.311 4.662 4.350 0.001 0.000 0.279 37 E C -1.373 174.909 176.600 -0.530 0.000 0.965 37 E CA -0.636 55.508 56.400 -0.427 0.000 0.789 37 E CB 0.650 30.256 29.700 -0.157 0.000 1.098 37 E HN 0.300 nan 8.360 nan 0.000 0.397 38 F N 2.047 121.824 119.950 -0.289 0.000 2.422 38 F HA 0.320 4.848 4.527 0.002 0.000 0.333 38 F C 0.513 176.049 175.800 -0.440 0.000 1.095 38 F CA -0.595 57.131 58.000 -0.457 0.000 1.038 38 F CB 2.153 40.819 39.000 -0.556 0.000 1.156 38 F HN 0.227 nan 8.300 nan 0.000 0.483 39 S N 3.714 119.147 115.700 -0.445 0.000 2.640 39 S HA 0.666 5.136 4.470 0.001 0.000 0.320 39 S C -0.792 173.506 174.600 -0.503 0.000 1.097 39 S CA -0.451 57.562 58.200 -0.312 0.000 1.092 39 S CB -0.048 63.052 63.200 -0.166 0.000 0.988 39 S HN 0.389 nan 8.310 nan 0.000 0.470 40 F N 2.686 122.587 119.950 -0.081 0.000 2.450 40 F HA 0.550 5.078 4.527 0.002 0.000 0.361 40 F C 1.738 177.489 175.800 -0.083 0.000 1.092 40 F CA -0.864 57.071 58.000 -0.107 0.000 1.105 40 F CB 0.590 39.497 39.000 -0.155 0.000 1.458 40 F HN 0.477 nan 8.300 nan 0.000 0.496 41 K N -0.455 120.029 120.400 0.139 0.000 2.076 41 K HA -0.053 4.267 4.320 0.001 0.000 0.204 41 K C -0.361 176.247 176.600 0.013 0.000 1.051 41 K CA 1.319 57.645 56.287 0.065 0.000 0.949 41 K CB -0.010 32.525 32.500 0.057 0.000 0.726 41 K HN 0.813 nan 8.250 nan 0.000 0.443 42 N N -2.993 115.652 118.700 -0.092 0.000 3.364 42 N HA -0.003 4.738 4.740 0.001 0.000 0.294 42 N C -0.039 175.206 175.510 -0.441 0.000 1.562 42 N CA -0.732 52.078 53.050 -0.399 0.000 0.862 42 N CB -0.343 38.075 38.487 -0.114 0.000 1.691 42 N HN -0.159 nan 8.380 nan 0.000 0.572 43 F N 0.426 119.943 119.950 -0.720 0.000 2.259 43 F HA 0.183 4.710 4.527 0.001 0.000 0.298 43 F C 1.835 177.542 175.800 -0.156 0.000 1.088 43 F CA 1.346 59.130 58.000 -0.360 0.000 1.358 43 F CB -0.373 38.515 39.000 -0.186 0.000 1.040 43 F HN 0.707 nan 8.300 nan 0.000 0.505 44 N N -0.127 118.499 118.700 -0.122 0.000 2.069 44 N HA -0.241 4.500 4.740 0.001 0.000 0.191 44 N C 1.880 177.245 175.510 -0.241 0.000 1.031 44 N CA 1.947 54.903 53.050 -0.156 0.000 0.852 44 N CB -0.174 38.292 38.487 -0.035 0.000 1.018 44 N HN 0.439 nan 8.380 nan 0.000 0.423 45 Q N -0.430 119.234 119.800 -0.226 0.000 2.084 45 Q HA -0.094 4.247 4.340 0.001 0.000 0.202 45 Q C 2.220 177.848 176.000 -0.621 0.000 0.978 45 Q CA 1.431 57.054 55.803 -0.299 0.000 0.844 45 Q CB -0.208 28.436 28.738 -0.156 0.000 0.898 45 Q HN 0.530 nan 8.270 nan 0.000 0.426 46 A N 0.539 122.974 122.820 -0.643 0.000 1.877 46 A HA -0.195 4.125 4.320 0.001 0.000 0.216 46 A C 1.835 179.090 177.584 -0.549 0.000 1.186 46 A CA 1.223 52.806 52.037 -0.758 0.000 0.620 46 A CB -0.749 18.083 19.000 -0.280 0.000 0.822 46 A HN 0.406 nan 8.150 nan 0.000 0.443 47 F N 0.871 120.352 119.950 -0.782 0.000 2.325 47 F HA 0.101 4.628 4.527 0.000 0.000 0.299 47 F C 2.308 177.848 175.800 -0.433 0.000 1.090 47 F CA 0.946 58.519 58.000 -0.711 0.000 1.392 47 F CB -0.457 37.901 39.000 -1.069 0.000 1.053 47 F HN 0.220 nan 8.300 nan 0.000 0.521 48 G N -0.245 108.358 108.800 -0.329 0.000 2.418 48 G HA2 -0.340 3.621 3.960 0.001 0.000 0.217 48 G HA3 -0.340 3.621 3.960 0.001 0.000 0.217 48 G C 1.642 176.385 174.900 -0.263 0.000 1.158 48 G CA 0.887 45.842 45.100 -0.242 0.000 0.771 48 G HN 0.450 nan 8.290 nan 0.000 0.545 49 F N 1.179 120.833 119.950 -0.493 0.000 2.102 49 F HA 0.040 4.568 4.527 0.003 0.000 0.298 49 F C 2.676 178.289 175.800 -0.311 0.000 1.105 49 F CA 1.608 59.351 58.000 -0.428 0.000 1.239 49 F CB -0.200 38.367 39.000 -0.722 0.000 0.991 49 F HN 0.074 nan 8.300 nan 0.000 0.474 50 M N 0.411 119.650 119.600 -0.602 0.000 2.149 50 M HA -0.202 4.279 4.480 0.001 0.000 0.261 50 M C 2.477 178.481 176.300 -0.493 0.000 1.064 50 M CA 1.928 56.827 55.300 -0.667 0.000 1.102 50 M CB -0.626 31.382 32.600 -0.987 0.000 1.369 50 M HN 0.448 nan 8.290 nan 0.000 0.408 51 S N 0.425 115.758 115.700 -0.611 0.000 2.382 51 S HA -0.122 4.348 4.470 0.001 0.000 0.228 51 S C 1.907 176.397 174.600 -0.184 0.000 1.027 51 S CA 0.881 58.852 58.200 -0.381 0.000 0.991 51 S CB -0.474 62.538 63.200 -0.314 0.000 0.823 51 S HN 0.470 nan 8.310 nan 0.000 0.469 52 R N 0.490 120.893 120.500 -0.162 0.000 2.092 52 R HA 0.061 4.401 4.340 0.001 0.000 0.231 52 R C 2.323 178.664 176.300 0.068 0.000 1.119 52 R CA 1.350 57.450 56.100 0.000 0.000 0.970 52 R CB -0.687 29.650 30.300 0.061 0.000 0.864 52 R HN 0.375 nan 8.270 nan 0.000 0.440 53 V N 0.997 120.875 119.914 -0.060 0.000 2.427 53 V HA -0.185 3.936 4.120 0.001 0.000 0.248 53 V C 2.440 178.452 176.094 -0.136 0.000 1.051 53 V CA 1.818 64.086 62.300 -0.053 0.000 1.048 53 V CB -0.591 31.089 31.823 -0.238 0.000 0.666 53 V HN 0.362 nan 8.190 nan 0.000 0.456 54 A N -0.058 122.741 122.820 -0.035 0.000 1.902 54 A HA -0.152 4.169 4.320 0.001 0.000 0.217 54 A C 2.218 179.745 177.584 -0.094 0.000 1.181 54 A CA 1.720 53.748 52.037 -0.014 0.000 0.623 54 A CB -0.514 18.526 19.000 0.066 0.000 0.818 54 A HN 0.495 nan 8.150 nan 0.000 0.443 55 L N -1.200 119.957 121.223 -0.110 0.000 2.046 55 L HA -0.236 4.104 4.340 0.001 0.000 0.208 55 L C 2.861 179.591 176.870 -0.233 0.000 1.077 55 L CA 1.760 56.520 54.840 -0.132 0.000 0.747 55 L CB -0.433 41.563 42.059 -0.105 0.000 0.896 55 L HN 0.437 nan 8.230 nan 0.000 0.432 56 Q N 0.040 119.612 119.800 -0.379 0.000 2.119 56 Q HA -0.137 4.204 4.340 0.001 0.000 0.201 56 Q C 2.171 177.926 176.000 -0.408 0.000 0.972 56 Q CA 1.796 57.254 55.803 -0.575 0.000 0.847 56 Q CB -0.217 27.820 28.738 -1.167 0.000 0.903 56 Q HN 0.439 nan 8.270 nan 0.000 0.433 57 A N 0.388 122.988 122.820 -0.366 0.000 1.902 57 A HA -0.179 4.141 4.320 0.001 0.000 0.217 57 A C 1.950 179.267 177.584 -0.445 0.000 1.181 57 A CA 1.681 53.447 52.037 -0.452 0.000 0.623 57 A CB -0.504 18.208 19.000 -0.479 0.000 0.818 57 A HN 0.352 nan 8.150 nan 0.000 0.443 58 E N -0.418 119.634 120.200 -0.247 0.000 2.158 58 E HA -0.125 4.226 4.350 0.001 0.000 0.191 58 E C 1.949 178.474 176.600 -0.126 0.000 0.982 58 E CA 1.067 57.394 56.400 -0.121 0.000 0.823 58 E CB -0.203 29.476 29.700 -0.034 0.000 0.766 58 E HN 0.746 nan 8.360 nan 0.000 0.468 59 K N 0.340 120.639 120.400 -0.169 0.000 2.057 59 K HA -0.043 4.278 4.320 0.001 0.000 0.206 59 K C 1.949 178.464 176.600 -0.141 0.000 1.050 59 K CA 1.086 57.283 56.287 -0.150 0.000 0.935 59 K CB 0.060 32.445 32.500 -0.192 0.000 0.715 59 K HN 0.039 nan 8.250 nan 0.000 0.439 60 M N 0.017 119.511 119.600 -0.178 0.000 2.510 60 M HA 0.014 4.495 4.480 0.001 0.000 0.256 60 M C 0.229 176.471 176.300 -0.097 0.000 1.132 60 M CA 0.124 55.340 55.300 -0.140 0.000 1.105 60 M CB 0.153 32.660 32.600 -0.156 0.000 1.375 60 M HN 0.157 nan 8.290 nan 0.000 0.477 61 N N 1.651 120.273 118.700 -0.131 0.000 2.738 61 N HA -0.237 4.503 4.740 0.001 0.000 0.249 61 N C -1.090 174.405 175.510 -0.026 0.000 1.047 61 N CA 0.687 53.704 53.050 -0.056 0.000 0.707 61 N CB -1.352 37.153 38.487 0.030 0.000 0.937 61 N HN 0.547 nan 8.380 nan 0.000 0.545 62 H N -0.010 118.826 119.070 -0.390 0.000 3.018 62 H HA 0.467 5.023 4.556 0.001 0.000 0.334 62 H C -1.071 173.963 175.328 -0.489 0.000 0.983 62 H CA -0.532 55.358 56.048 -0.263 0.000 1.363 62 H CB 0.575 30.229 29.762 -0.180 0.000 1.668 62 H HN 0.348 nan 8.280 nan 0.000 0.513 63 H N 4.513 123.346 119.070 -0.395 0.000 2.529 63 H HA 0.395 4.951 4.556 0.000 0.000 0.348 63 H C -2.096 172.981 175.328 -0.417 0.000 1.152 63 H CA -1.749 54.085 56.048 -0.357 0.000 1.202 63 H CB 1.157 30.775 29.762 -0.240 0.000 1.562 63 H HN 0.504 nan 8.280 nan 0.000 0.515 64 P HA 0.198 nan 4.420 nan 0.000 0.281 64 P C -0.818 176.302 177.300 -0.300 0.000 1.264 64 P CA -0.720 62.136 63.100 -0.408 0.000 0.824 64 P CB 1.531 32.801 31.700 -0.718 0.000 1.092 65 E N 1.005 121.169 120.200 -0.060 0.000 2.092 65 E HA 0.336 4.687 4.350 0.001 0.000 0.271 65 E C -0.946 175.842 176.600 0.313 0.000 0.919 65 E CA -0.433 56.043 56.400 0.127 0.000 0.760 65 E CB 0.634 30.427 29.700 0.154 0.000 1.106 65 E HN 0.388 nan 8.360 nan 0.000 0.408 66 W N 3.512 124.926 121.300 0.190 0.000 3.127 66 W HA 0.583 5.243 4.660 -0.000 0.000 0.330 66 W C -1.940 174.751 176.519 0.286 0.000 1.187 66 W CA -2.025 55.459 57.345 0.232 0.000 1.198 66 W CB -0.209 29.359 29.460 0.180 0.000 1.408 66 W HN 0.305 nan 8.180 nan 0.000 0.529 67 F N 3.698 123.849 119.950 0.335 0.000 2.520 67 F HA 0.580 5.107 4.527 0.001 0.000 0.322 67 F C -0.726 175.156 175.800 0.135 0.000 1.103 67 F CA -0.791 57.323 58.000 0.190 0.000 0.926 67 F CB 1.485 40.605 39.000 0.199 0.000 1.154 67 F HN 0.525 nan 8.300 nan 0.000 0.453 68 N N 4.732 122.964 118.700 -0.780 0.000 2.235 68 N HA 0.588 5.329 4.740 0.001 0.000 0.293 68 N C -2.411 172.695 175.510 -0.673 0.000 1.083 68 N CA -0.405 52.341 53.050 -0.507 0.000 0.801 68 N CB 2.528 40.883 38.487 -0.220 0.000 1.559 68 N HN 0.648 nan 8.380 nan 0.000 0.472 69 V N 5.830 125.581 119.914 -0.272 0.000 2.559 69 V HA 0.331 4.452 4.120 0.001 0.000 0.289 69 V C -0.172 176.023 176.094 0.168 0.000 1.036 69 V CA -0.131 62.121 62.300 -0.080 0.000 0.887 69 V CB -0.026 31.811 31.823 0.023 0.000 1.022 69 V HN 0.950 nan 8.190 nan 0.000 0.442 70 Y N 5.555 125.872 120.300 0.028 0.000 2.817 70 Y HA -0.420 4.131 4.550 0.001 0.000 0.471 70 Y C 1.577 177.644 175.900 0.278 0.000 1.142 70 Y CA 2.810 60.988 58.100 0.130 0.000 2.725 70 Y CB -0.799 37.696 38.460 0.058 0.000 1.169 70 Y HN 0.825 nan 8.280 nan 0.000 0.619 71 N N 1.396 120.059 118.700 -0.062 0.000 2.336 71 N HA 0.039 4.780 4.740 0.001 0.000 0.189 71 N C -0.611 175.008 175.510 0.181 0.000 1.113 71 N CA 0.687 53.707 53.050 -0.050 0.000 0.858 71 N CB 0.000 38.431 38.487 -0.095 0.000 0.970 71 N HN 0.321 nan 8.380 nan 0.000 0.471 72 K N 1.000 121.516 120.400 0.194 0.000 2.159 72 K HA 0.433 4.754 4.320 0.001 0.000 0.266 72 K C -0.800 175.932 176.600 0.221 0.000 0.975 72 K CA -0.753 55.654 56.287 0.200 0.000 0.865 72 K CB 2.723 35.344 32.500 0.201 0.000 1.087 72 K HN -0.155 nan 8.250 nan 0.000 0.446 73 V N 3.381 123.464 119.914 0.282 0.000 2.524 73 V HA 0.229 4.349 4.120 0.001 0.000 0.297 73 V C -0.564 175.748 176.094 0.365 0.000 1.035 73 V CA -0.910 61.586 62.300 0.327 0.000 0.867 73 V CB 1.631 33.726 31.823 0.454 0.000 1.004 73 V HN 0.614 nan 8.190 nan 0.000 0.426 74 Q N 4.969 124.994 119.800 0.374 0.000 2.290 74 Q HA 0.694 5.035 4.340 0.001 0.000 0.259 74 Q C -1.043 175.162 176.000 0.341 0.000 0.941 74 Q CA -0.313 55.655 55.803 0.275 0.000 0.912 74 Q CB 2.600 31.598 28.738 0.434 0.000 1.244 74 Q HN 0.655 nan 8.270 nan 0.000 0.441 75 I N 1.751 122.412 120.570 0.153 0.000 2.465 75 I HA 0.364 4.535 4.170 0.001 0.000 0.291 75 I C -0.446 175.838 176.117 0.277 0.000 1.014 75 I CA -0.607 60.880 61.300 0.311 0.000 1.093 75 I CB 2.253 40.512 38.000 0.431 0.000 1.267 75 I HN 0.451 nan 8.210 nan 0.000 0.431 76 T N 7.111 121.885 114.554 0.368 0.000 2.792 76 T HA 0.621 4.971 4.350 0.001 0.000 0.280 76 T C -0.400 174.463 174.700 0.271 0.000 0.990 76 T CA -0.472 61.864 62.100 0.392 0.000 0.960 76 T CB 1.195 70.280 68.868 0.361 0.000 0.939 76 T HN 0.273 nan 8.240 nan 0.000 0.439 77 L N 2.744 124.132 121.223 0.274 0.000 2.362 77 L HA 0.834 5.175 4.340 0.001 0.000 0.275 77 L C 0.154 177.092 176.870 0.112 0.000 0.998 77 L CA -0.604 54.326 54.840 0.150 0.000 0.820 77 L CB 2.120 44.248 42.059 0.114 0.000 1.270 77 L HN 0.627 nan 8.230 nan 0.000 0.415 78 T N 0.466 115.070 114.554 0.084 0.000 2.775 78 T HA 0.325 4.676 4.350 0.001 0.000 0.320 78 T C -1.359 173.403 174.700 0.103 0.000 1.597 78 T CA -0.404 61.743 62.100 0.078 0.000 1.022 78 T CB 1.760 70.656 68.868 0.048 0.000 1.485 78 T HN 0.420 nan 8.240 nan 0.000 0.494 79 S N 1.925 117.712 115.700 0.144 0.000 2.434 79 S HA 0.438 4.909 4.470 0.001 0.000 0.318 79 S C 1.438 176.130 174.600 0.153 0.000 1.062 79 S CA 0.187 58.515 58.200 0.213 0.000 1.116 79 S CB 0.409 63.769 63.200 0.266 0.000 0.977 79 S HN 0.852 nan 8.310 nan 0.000 0.480 80 H N 2.258 121.389 119.070 0.101 0.000 2.456 80 H HA -0.135 4.422 4.556 0.001 0.000 0.296 80 H C 1.667 177.061 175.328 0.110 0.000 1.079 80 H CA 1.988 58.090 56.048 0.090 0.000 1.322 80 H CB -0.830 28.963 29.762 0.051 0.000 1.388 80 H HN 0.803 nan 8.280 nan 0.000 0.538 81 D N -0.316 120.154 120.400 0.116 0.000 2.182 81 D HA -0.134 4.507 4.640 0.001 0.000 0.201 81 D C 1.891 178.261 176.300 0.117 0.000 0.986 81 D CA 1.808 55.869 54.000 0.102 0.000 0.847 81 D CB -0.850 40.008 40.800 0.097 0.000 0.942 81 D HN 0.748 nan 8.370 nan 0.000 0.467 82 C N -2.907 116.509 119.300 0.193 0.000 3.491 82 C HA 0.783 5.244 4.460 0.001 0.000 0.298 82 C C 1.627 176.935 174.990 0.529 0.000 1.424 82 C CA -0.305 58.869 59.018 0.260 0.000 1.772 82 C CB -0.455 27.431 27.740 0.243 0.000 2.447 82 C HN 0.497 nan 8.230 nan 0.000 0.670 83 G N 0.555 109.571 108.800 0.360 0.000 2.314 83 G HA2 0.404 4.365 3.960 0.001 0.000 0.292 83 G HA3 0.404 4.365 3.960 0.001 0.000 0.292 83 G C 0.330 175.332 174.900 0.170 0.000 1.059 83 G CA 0.381 45.655 45.100 0.289 0.000 0.982 83 G HN 1.994 nan 8.290 nan 0.000 0.505 84 G N -1.562 107.251 108.800 0.021 0.000 2.441 84 G HA2 0.571 4.532 3.960 0.001 0.000 0.294 84 G HA3 0.571 4.532 3.960 0.001 0.000 0.294 84 G C -0.642 174.122 174.900 -0.227 0.000 1.393 84 G CA -0.894 43.935 45.100 -0.451 0.000 0.796 84 G HN 0.763 nan 8.290 nan 0.000 0.494 85 L N 1.350 122.402 121.223 -0.286 0.000 2.380 85 L HA 0.563 4.904 4.340 0.001 0.000 0.273 85 L C 1.108 177.952 176.870 -0.042 0.000 1.138 85 L CA -0.167 54.605 54.840 -0.113 0.000 0.832 85 L CB 1.277 43.267 42.059 -0.115 0.000 1.124 85 L HN 0.888 nan 8.230 nan 0.000 0.454 86 T N -1.469 113.085 114.554 0.000 0.000 2.831 86 T HA 0.322 4.672 4.350 0.001 0.000 0.287 86 T C 0.626 175.293 174.700 -0.055 0.000 1.070 86 T CA -0.968 61.139 62.100 0.012 0.000 1.010 86 T CB 1.579 70.466 68.868 0.033 0.000 1.264 86 T HN 0.452 nan 8.240 nan 0.000 0.532 87 K N -0.249 120.114 120.400 -0.061 0.000 2.362 87 K HA 0.015 4.336 4.320 0.001 0.000 0.200 87 K C 2.384 178.895 176.600 -0.148 0.000 1.046 87 K CA 0.735 56.969 56.287 -0.087 0.000 0.952 87 K CB -0.083 32.378 32.500 -0.065 0.000 0.753 87 K HN 0.456 nan 8.250 nan 0.000 0.466 88 R N 0.772 121.131 120.500 -0.235 0.000 2.092 88 R HA -0.103 4.238 4.340 0.001 0.000 0.231 88 R C 1.644 177.722 176.300 -0.369 0.000 1.119 88 R CA 1.381 57.223 56.100 -0.429 0.000 0.970 88 R CB -0.090 29.693 30.300 -0.861 0.000 0.864 88 R HN 0.232 nan 8.270 nan 0.000 0.440 89 D N 0.113 120.380 120.400 -0.221 0.000 2.117 89 D HA -0.114 4.526 4.640 0.001 0.000 0.198 89 D C 1.980 178.196 176.300 -0.140 0.000 0.982 89 D CA 1.111 55.077 54.000 -0.056 0.000 0.828 89 D CB -0.054 40.750 40.800 0.007 0.000 0.967 89 D HN 0.026 nan 8.370 nan 0.000 0.464 90 V N 1.534 121.359 119.914 -0.149 0.000 2.295 90 V HA -0.237 3.884 4.120 0.001 0.000 0.246 90 V C 2.387 178.395 176.094 -0.143 0.000 1.049 90 V CA 1.586 63.786 62.300 -0.168 0.000 1.024 90 V CB -0.351 31.400 31.823 -0.121 0.000 0.648 90 V HN 0.151 nan 8.190 nan 0.000 0.447 91 K N -0.468 119.864 120.400 -0.113 0.000 2.097 91 K HA -0.170 4.151 4.320 0.001 0.000 0.206 91 K C 2.079 178.661 176.600 -0.031 0.000 1.049 91 K CA 1.302 57.546 56.287 -0.071 0.000 0.933 91 K CB -0.345 32.104 32.500 -0.085 0.000 0.717 91 K HN 0.259 nan 8.250 nan 0.000 0.442 92 L N 1.041 122.233 121.223 -0.051 0.000 2.093 92 L HA -0.049 4.291 4.340 0.001 0.000 0.208 92 L C 2.163 179.057 176.870 0.040 0.000 1.085 92 L CA 1.585 56.433 54.840 0.013 0.000 0.755 92 L CB -0.663 41.409 42.059 0.023 0.000 0.904 92 L HN 0.095 nan 8.230 nan 0.000 0.435 93 A N -1.119 121.624 122.820 -0.128 0.000 1.933 93 A HA -0.244 4.077 4.320 0.001 0.000 0.218 93 A C 2.173 179.722 177.584 -0.060 0.000 1.175 93 A CA 1.750 53.612 52.037 -0.292 0.000 0.628 93 A CB -0.515 17.937 19.000 -0.913 0.000 0.814 93 A HN 0.647 nan 8.150 nan 0.000 0.444 94 Q N -1.927 117.844 119.800 -0.048 0.000 2.119 94 Q HA -0.135 4.206 4.340 0.001 0.000 0.201 94 Q C 1.898 177.952 176.000 0.089 0.000 0.972 94 Q CA 1.515 57.333 55.803 0.024 0.000 0.847 94 Q CB -0.282 28.459 28.738 0.005 0.000 0.903 94 Q HN 0.768 nan 8.270 nan 0.000 0.433 95 F N 1.188 121.143 119.950 0.008 0.000 2.146 95 F HA -0.149 4.380 4.527 0.003 0.000 0.298 95 F C 1.838 177.686 175.800 0.080 0.000 1.096 95 F CA 1.067 59.080 58.000 0.020 0.000 1.275 95 F CB -0.102 38.881 39.000 -0.028 0.000 1.008 95 F HN -0.062 nan 8.300 nan 0.000 0.480 96 I N 0.331 120.967 120.570 0.110 0.000 2.208 96 I HA -0.280 3.891 4.170 0.001 0.000 0.245 96 I C 2.327 178.558 176.117 0.191 0.000 1.097 96 I CA 1.278 62.672 61.300 0.155 0.000 1.363 96 I CB -0.503 37.732 38.000 0.392 0.000 1.051 96 I HN 0.152 nan 8.210 nan 0.000 0.413 97 E N 1.067 121.416 120.200 0.249 0.000 2.077 97 E HA -0.238 4.113 4.350 0.001 0.000 0.193 97 E C 2.485 179.138 176.600 0.088 0.000 0.989 97 E CA 1.849 58.407 56.400 0.264 0.000 0.800 97 E CB -0.313 29.540 29.700 0.255 0.000 0.746 97 E HN 0.561 nan 8.360 nan 0.000 0.452 98 K N 1.000 121.367 120.400 -0.055 0.000 2.057 98 K HA 0.085 4.405 4.320 0.001 0.000 0.206 98 K C 2.237 178.745 176.600 -0.155 0.000 1.050 98 K CA 1.489 57.705 56.287 -0.119 0.000 0.935 98 K CB -0.946 31.443 32.500 -0.185 0.000 0.715 98 K HN 0.198 nan 8.250 nan 0.000 0.439 99 A N 0.975 123.611 122.820 -0.306 0.000 1.933 99 A HA 0.276 4.597 4.320 0.001 0.000 0.218 99 A C 2.733 180.409 177.584 0.154 0.000 1.175 99 A CA 1.950 53.898 52.037 -0.149 0.000 0.628 99 A CB -0.691 18.141 19.000 -0.280 0.000 0.814 99 A HN 0.891 nan 8.150 nan 0.000 0.444 100 A N -0.488 122.434 122.820 0.169 0.000 2.014 100 A HA 0.474 4.795 4.320 0.001 0.000 0.218 100 A C 1.580 179.217 177.584 0.088 0.000 1.163 100 A CA 1.149 53.227 52.037 0.067 0.000 0.652 100 A CB -0.742 18.239 19.000 -0.032 0.000 0.808 100 A HN 0.916 nan 8.150 nan 0.000 0.449 101 A N 0.000 122.857 122.820 0.062 0.000 2.254 101 A HA 0.000 4.321 4.320 0.001 0.000 0.244 101 A CA 0.000 52.060 52.037 0.039 0.000 0.836 101 A CB 0.000 19.017 19.000 0.028 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486