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 3iu3_1_J DATA FIRST_RESID 1 DATA SEQUENCE ELcDDDPPEI PHATFKAMAY KEGTMLNcEc KRGXXXIKSG SLYMLCTGNS DATA SEQUENCE SHSSWDNQcQ cTSXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXHCREPPPW ENEATERIYH FVVGQMVYYQ CVQGYRALHR GPAESVcKMT DATA SEQUENCE HGKTRWTQ 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.591 176.600 -0.015 0.000 1.382 1 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 1 E CB 0.000 29.682 29.700 -0.029 0.000 0.812 2 L N 2.290 123.502 121.223 -0.019 0.000 2.433 2 L HA 0.089 4.430 4.340 0.001 0.000 0.275 2 L C 0.294 177.251 176.870 0.147 0.000 1.128 2 L CA 0.280 55.137 54.840 0.028 0.000 0.875 2 L CB 0.175 42.135 42.059 -0.166 0.000 1.171 2 L HN 0.225 nan 8.230 nan 0.000 0.463 3 c N 4.330 123.043 118.600 0.189 0.000 2.662 3 c HA -0.008 4.563 4.570 0.001 0.000 0.402 3 c C 1.772 176.011 174.090 0.249 0.000 1.397 3 c CA -0.419 55.984 56.329 0.125 0.000 1.575 3 c CB -0.878 41.655 42.510 0.039 0.000 2.406 3 c HN 0.801 nan 8.230 nan 0.000 0.609 4 D N 1.931 122.423 120.400 0.152 0.000 2.333 4 D HA 0.089 4.729 4.640 0.001 0.000 0.208 4 D C 0.270 176.622 176.300 0.087 0.000 0.984 4 D CA 1.105 55.191 54.000 0.145 0.000 0.873 4 D CB 0.246 41.107 40.800 0.102 0.000 0.935 4 D HN 0.661 nan 8.370 nan 0.000 0.521 5 D N -0.329 120.166 120.400 0.158 0.000 2.490 5 D HA 0.193 4.834 4.640 0.001 0.000 0.232 5 D C -0.948 175.560 176.300 0.346 0.000 1.053 5 D CA -0.599 53.511 54.000 0.183 0.000 0.914 5 D CB 1.639 42.521 40.800 0.137 0.000 1.431 5 D HN -0.193 nan 8.370 nan 0.000 0.483 6 D N 1.012 121.530 120.400 0.197 0.000 2.449 6 D HA 0.172 4.813 4.640 0.001 0.000 0.236 6 D C -2.092 174.098 176.300 -0.183 0.000 1.149 6 D CA -0.291 53.769 54.000 0.100 0.000 0.878 6 D CB 0.078 40.914 40.800 0.060 0.000 1.198 6 D HN 0.011 nan 8.370 nan 0.000 0.446 7 P HA 0.185 nan 4.420 nan 0.000 0.272 7 P C -2.484 174.338 177.300 -0.796 0.000 1.240 7 P CA -0.925 61.220 63.100 -1.593 0.000 0.791 7 P CB -0.073 30.406 31.700 -2.035 0.000 0.978 8 P HA 0.266 nan 4.420 nan 0.000 0.276 8 P C -0.877 176.310 177.300 -0.188 0.000 1.252 8 P CA -0.156 62.782 63.100 -0.269 0.000 0.802 8 P CB 0.574 32.174 31.700 -0.167 0.000 1.035 9 E N 1.212 121.385 120.200 -0.045 0.000 2.331 9 E HA 0.306 4.656 4.350 0.001 0.000 0.243 9 E C -0.692 175.926 176.600 0.031 0.000 0.925 9 E CA -0.467 55.980 56.400 0.077 0.000 0.760 9 E CB 0.245 30.009 29.700 0.106 0.000 1.254 9 E HN 0.334 nan 8.360 nan 0.000 0.419 10 I N 5.361 125.942 120.570 0.018 0.000 2.533 10 I HA 0.115 4.285 4.170 0.001 0.000 0.284 10 I C -1.844 174.287 176.117 0.023 0.000 1.109 10 I CA -1.841 59.440 61.300 -0.032 0.000 1.412 10 I CB 0.294 38.213 38.000 -0.136 0.000 1.396 10 I HN 0.368 nan 8.210 nan 0.000 0.543 11 P HA -0.191 nan 4.420 nan 0.000 0.247 11 P C -0.310 177.053 177.300 0.104 0.000 1.115 11 P CA 0.867 63.983 63.100 0.026 0.000 0.799 11 P CB -0.186 31.541 31.700 0.045 0.000 0.721 12 H N -0.050 119.046 119.070 0.043 0.000 2.680 12 H HA -0.145 4.411 4.556 0.001 0.000 0.328 12 H C 0.015 175.381 175.328 0.063 0.000 1.139 12 H CA 1.105 57.177 56.048 0.039 0.000 1.124 12 H CB -1.212 28.558 29.762 0.013 0.000 1.584 12 H HN 0.563 nan 8.280 nan 0.000 0.410 13 A N 1.688 124.620 122.820 0.186 0.000 2.385 13 A HA 0.502 4.822 4.320 0.001 0.000 0.290 13 A C 0.549 178.299 177.584 0.277 0.000 1.094 13 A CA -0.101 52.085 52.037 0.249 0.000 0.729 13 A CB 0.859 20.039 19.000 0.299 0.000 1.194 13 A HN 0.340 nan 8.150 nan 0.000 0.442 14 T N 0.460 115.106 114.554 0.153 0.000 2.817 14 T HA 0.627 4.978 4.350 0.001 0.000 0.293 14 T C -0.230 174.438 174.700 -0.053 0.000 0.964 14 T CA -0.316 61.784 62.100 0.001 0.000 1.085 14 T CB 0.020 68.849 68.868 -0.064 0.000 0.921 14 T HN 0.978 nan 8.240 nan 0.000 0.502 15 F N 0.241 120.029 119.950 -0.270 0.000 2.443 15 F HA 0.871 5.398 4.527 0.001 0.000 0.335 15 F C -0.235 175.398 175.800 -0.277 0.000 1.104 15 F CA -1.297 56.374 58.000 -0.548 0.000 1.013 15 F CB 1.505 39.849 39.000 -1.094 0.000 1.136 15 F HN 0.504 nan 8.300 nan 0.000 0.470 16 K N 2.061 122.410 120.400 -0.085 0.000 2.532 16 K HA 0.764 5.085 4.320 0.001 0.000 0.265 16 K C -1.448 175.146 176.600 -0.011 0.000 0.948 16 K CA -1.237 55.035 56.287 -0.026 0.000 0.842 16 K CB 2.594 35.089 32.500 -0.008 0.000 1.392 16 K HN 0.906 nan 8.250 nan 0.000 0.436 17 A N 2.489 125.263 122.820 -0.076 0.000 2.312 17 A HA 0.404 4.725 4.320 0.001 0.000 0.326 17 A C 0.752 178.213 177.584 -0.205 0.000 1.172 17 A CA -0.543 51.387 52.037 -0.178 0.000 0.821 17 A CB 0.699 19.487 19.000 -0.353 0.000 1.166 17 A HN 0.861 nan 8.150 nan 0.000 0.493 18 M N 1.136 120.722 119.600 -0.023 0.000 2.123 18 M HA 0.018 4.499 4.480 0.001 0.000 0.263 18 M C 0.959 177.208 176.300 -0.085 0.000 1.069 18 M CA 1.761 57.054 55.300 -0.012 0.000 1.133 18 M CB -0.053 32.579 32.600 0.053 0.000 1.356 18 M HN 0.808 nan 8.290 nan 0.000 0.415 19 A N -0.662 122.077 122.820 -0.135 0.000 2.393 19 A HA 0.616 4.936 4.320 0.001 0.000 0.306 19 A C -1.828 175.668 177.584 -0.146 0.000 1.050 19 A CA -0.592 51.402 52.037 -0.071 0.000 0.724 19 A CB 0.647 19.660 19.000 0.022 0.000 1.248 19 A HN 0.277 nan 8.150 nan 0.000 0.424 20 Y N 1.640 122.049 120.300 0.181 0.000 2.335 20 Y HA 0.441 4.992 4.550 0.001 0.000 0.339 20 Y C 0.723 176.670 175.900 0.078 0.000 0.987 20 Y CA -0.433 57.777 58.100 0.182 0.000 1.140 20 Y CB 1.263 39.905 38.460 0.304 0.000 1.173 20 Y HN 0.691 nan 8.280 nan 0.000 0.486 21 K N 2.308 122.824 120.400 0.194 0.000 2.494 21 K HA -0.024 4.297 4.320 0.001 0.000 0.273 21 K C -0.070 176.548 176.600 0.030 0.000 0.970 21 K CA 0.157 56.499 56.287 0.091 0.000 0.963 21 K CB 0.292 32.843 32.500 0.084 0.000 0.913 21 K HN 0.584 nan 8.250 nan 0.000 0.502 22 E N 0.644 120.832 120.200 -0.019 0.000 2.417 22 E HA 0.097 4.447 4.350 0.001 0.000 0.261 22 E C 0.657 177.216 176.600 -0.068 0.000 1.000 22 E CA 0.888 57.241 56.400 -0.079 0.000 0.919 22 E CB 0.438 30.107 29.700 -0.053 0.000 0.955 22 E HN 0.829 nan 8.360 nan 0.000 0.455 23 G N 3.110 111.840 108.800 -0.116 0.000 2.255 23 G HA2 -0.216 3.744 3.960 0.001 0.000 0.196 23 G HA3 -0.216 3.744 3.960 0.001 0.000 0.196 23 G C 0.459 175.305 174.900 -0.090 0.000 0.998 23 G CA -0.128 44.916 45.100 -0.094 0.000 0.656 23 G HN 0.512 nan 8.290 nan 0.000 0.490 24 T N 2.093 116.604 114.554 -0.071 0.000 2.928 24 T HA 0.510 4.861 4.350 0.001 0.000 0.305 24 T C 0.399 175.117 174.700 0.029 0.000 1.035 24 T CA 0.694 62.806 62.100 0.020 0.000 1.145 24 T CB 0.841 69.782 68.868 0.123 0.000 0.963 24 T HN 0.278 nan 8.240 nan 0.000 0.545 25 M N 3.481 123.142 119.600 0.102 0.000 2.197 25 M HA 0.401 4.882 4.480 0.001 0.000 0.301 25 M C -1.190 175.190 176.300 0.134 0.000 0.987 25 M CA -0.895 54.465 55.300 0.100 0.000 0.921 25 M CB 1.875 34.387 32.600 -0.147 0.000 1.569 25 M HN 0.319 nan 8.290 nan 0.000 0.431 26 L N 5.038 126.357 121.223 0.160 0.000 2.280 26 L HA 0.464 4.805 4.340 0.001 0.000 0.287 26 L C -0.426 176.413 176.870 -0.052 0.000 1.023 26 L CA -0.047 54.718 54.840 -0.125 0.000 0.819 26 L CB 0.799 42.613 42.059 -0.408 0.000 1.212 26 L HN 0.599 nan 8.230 nan 0.000 0.420 27 N N 3.746 122.422 118.700 -0.040 0.000 2.518 27 N HA 0.084 4.824 4.740 0.001 0.000 0.266 27 N C -0.750 174.737 175.510 -0.038 0.000 1.196 27 N CA -0.179 52.882 53.050 0.017 0.000 0.947 27 N CB 0.712 39.223 38.487 0.040 0.000 1.098 27 N HN 0.633 nan 8.380 nan 0.000 0.450 28 c N 2.648 121.188 118.600 -0.101 0.000 2.345 28 c HA 0.188 4.758 4.570 0.001 0.000 0.349 28 c C 0.518 174.635 174.090 0.044 0.000 1.130 28 c CA -0.679 55.535 56.329 -0.192 0.000 1.574 28 c CB -1.557 40.747 42.510 -0.343 0.000 2.108 28 c HN 0.472 nan 8.230 nan 0.000 0.516 29 E N 1.412 121.763 120.200 0.252 0.000 2.179 29 E HA 0.435 4.786 4.350 0.001 0.000 0.275 29 E C -0.725 176.013 176.600 0.230 0.000 0.945 29 E CA -0.149 56.364 56.400 0.189 0.000 0.792 29 E CB 1.934 31.709 29.700 0.126 0.000 1.125 29 E HN 0.633 nan 8.360 nan 0.000 0.397 30 c N 2.141 120.818 118.600 0.128 0.000 2.529 30 c HA 0.441 5.012 4.570 0.001 0.000 0.329 30 c C 0.452 174.567 174.090 0.041 0.000 1.194 30 c CA -0.972 55.416 56.329 0.099 0.000 1.779 30 c CB 1.250 43.813 42.510 0.088 0.000 2.322 30 c HN 0.568 nan 8.230 nan 0.000 0.500 31 K N 1.775 122.184 120.400 0.016 0.000 2.154 31 K HA 0.295 4.615 4.320 0.001 0.000 0.264 31 K C 0.358 176.961 176.600 0.006 0.000 1.008 31 K CA -0.313 55.975 56.287 0.000 0.000 0.937 31 K CB 0.615 33.104 32.500 -0.019 0.000 1.002 31 K HN 0.738 nan 8.250 nan 0.000 0.469 32 R N 1.188 121.690 120.500 0.003 0.000 2.678 32 R HA 0.045 4.386 4.340 0.001 0.000 0.264 32 R C 0.276 176.579 176.300 0.004 0.000 0.995 32 R CA 0.786 56.888 56.100 0.004 0.000 1.098 32 R CB -0.892 29.409 30.300 0.002 0.000 0.949 32 R HN 0.784 nan 8.270 nan 0.000 0.422 38 K N 2.796 123.177 120.400 -0.032 0.000 6.739 38 K HA -0.175 4.145 4.320 0.001 0.000 0.734 38 K C 0.371 176.949 176.600 -0.037 0.000 2.222 38 K CA 1.112 57.382 56.287 -0.029 0.000 1.670 38 K CB -0.593 31.896 32.500 -0.019 0.000 1.867 38 K HN 1.950 nan 8.250 nan 0.000 0.308 39 S N -0.730 114.945 115.700 -0.042 0.000 3.146 39 S HA -0.214 4.257 4.470 0.001 0.000 0.285 39 S C 0.395 174.956 174.600 -0.065 0.000 1.293 39 S CA 1.451 59.622 58.200 -0.048 0.000 1.137 39 S CB -1.905 61.272 63.200 -0.038 0.000 1.357 39 S HN 1.339 nan 8.310 nan 0.000 0.678 40 G N 1.446 110.201 108.800 -0.076 0.000 2.412 40 G HA2 0.573 4.533 3.960 0.001 0.000 0.318 40 G HA3 0.573 4.533 3.960 0.001 0.000 0.318 40 G C 0.036 174.853 174.900 -0.137 0.000 1.146 40 G CA -0.059 44.980 45.100 -0.103 0.000 0.882 40 G HN 1.489 nan 8.290 nan 0.000 0.501 41 S N 0.604 116.199 115.700 -0.175 0.000 2.558 41 S HA 0.023 4.494 4.470 0.001 0.000 0.287 41 S C 1.314 175.754 174.600 -0.266 0.000 1.321 41 S CA -0.370 57.687 58.200 -0.239 0.000 1.048 41 S CB 0.737 63.782 63.200 -0.259 0.000 0.844 41 S HN 0.439 nan 8.310 nan 0.000 0.512 42 L N 0.975 121.985 121.223 -0.355 0.000 2.270 42 L HA 0.191 4.531 4.340 0.001 0.000 0.210 42 L C 0.320 177.111 176.870 -0.131 0.000 1.104 42 L CA 0.393 55.091 54.840 -0.238 0.000 0.804 42 L CB -0.646 41.303 42.059 -0.184 0.000 0.937 42 L HN 0.909 nan 8.230 nan 0.000 0.450 43 Y N -3.830 116.415 120.300 -0.091 0.000 2.853 43 Y HA 0.666 5.217 4.550 0.001 0.000 0.326 43 Y C -0.949 174.905 175.900 -0.076 0.000 1.384 43 Y CA -2.074 55.972 58.100 -0.090 0.000 1.077 43 Y CB 0.883 39.327 38.460 -0.028 0.000 1.395 43 Y HN -0.312 nan 8.280 nan 0.000 0.451 44 M N 2.350 122.111 119.600 0.269 0.000 2.253 44 M HA 0.507 4.987 4.480 0.001 0.000 0.314 44 M C -1.739 174.882 176.300 0.536 0.000 1.019 44 M CA -0.754 54.739 55.300 0.322 0.000 0.932 44 M CB 2.247 34.951 32.600 0.174 0.000 1.606 44 M HN 0.656 nan 8.290 nan 0.000 0.430 45 L N 3.494 124.958 121.223 0.402 0.000 2.307 45 L HA 0.537 4.878 4.340 0.001 0.000 0.284 45 L C -1.028 175.765 176.870 -0.129 0.000 1.023 45 L CA -0.209 54.723 54.840 0.153 0.000 0.810 45 L CB 1.567 43.708 42.059 0.135 0.000 1.231 45 L HN 0.883 nan 8.230 nan 0.000 0.423 46 C N 4.939 123.896 119.300 -0.572 0.000 2.349 46 C HA 0.739 5.199 4.460 0.001 0.000 0.348 46 C C 0.507 175.282 174.990 -0.358 0.000 1.223 46 C CA 0.251 58.767 59.018 -0.836 0.000 1.746 46 C CB -1.091 25.898 27.740 -1.251 0.000 2.360 46 C HN 1.004 nan 8.230 nan 0.000 0.533 47 T N 3.008 117.425 114.554 -0.227 0.000 2.618 47 T HA 0.896 5.247 4.350 0.001 0.000 0.293 47 T C -0.376 174.289 174.700 -0.058 0.000 1.093 47 T CA 0.469 62.504 62.100 -0.109 0.000 1.061 47 T CB 1.433 70.264 68.868 -0.062 0.000 1.498 47 T HN 1.608 nan 8.240 nan 0.000 0.494 48 G N 0.994 109.782 108.800 -0.019 0.000 2.336 48 G HA2 0.326 4.287 3.960 0.001 0.000 0.300 48 G HA3 0.326 4.287 3.960 0.001 0.000 0.300 48 G C -1.033 173.879 174.900 0.019 0.000 1.375 48 G CA -0.165 44.943 45.100 0.013 0.000 0.885 48 G HN 1.127 nan 8.290 nan 0.000 0.599 49 N N -0.686 118.031 118.700 0.028 0.000 2.240 49 N HA 0.373 5.114 4.740 0.001 0.000 0.250 49 N C 0.798 176.329 175.510 0.035 0.000 1.316 49 N CA 0.328 53.391 53.050 0.022 0.000 0.894 49 N CB 0.174 38.666 38.487 0.009 0.000 1.101 49 N HN 1.120 nan 8.380 nan 0.000 0.491 50 S N -1.115 114.602 115.700 0.028 0.000 2.465 50 S HA 0.249 4.720 4.470 0.001 0.000 0.280 50 S C -0.230 174.399 174.600 0.048 0.000 1.232 50 S CA -0.318 57.901 58.200 0.032 0.000 1.066 50 S CB -0.974 62.239 63.200 0.022 0.000 0.929 50 S HN 1.483 nan 8.310 nan 0.000 0.494 51 S N 1.339 117.068 115.700 0.047 0.000 3.430 51 S HA -0.227 4.244 4.470 0.001 0.000 0.442 51 S C -0.360 174.294 174.600 0.090 0.000 0.845 51 S CA 0.820 59.039 58.200 0.031 0.000 1.357 51 S CB -2.515 60.692 63.200 0.011 0.000 0.925 51 S HN 1.659 nan 8.310 nan 0.000 0.642 52 H N -0.612 118.432 119.070 -0.043 0.000 6.228 52 H HA 0.277 4.833 4.556 0.001 0.000 0.886 52 H C -0.647 174.672 175.328 -0.014 0.000 1.985 52 H CA 0.364 56.390 56.048 -0.037 0.000 1.419 52 H CB -0.400 29.348 29.762 -0.024 0.000 4.628 52 H HN 0.653 nan 8.280 nan 0.000 0.679 53 S N 1.642 117.365 115.700 0.038 0.000 2.616 53 S HA 0.755 5.226 4.470 0.001 0.000 0.277 53 S C -0.282 174.352 174.600 0.056 0.000 1.234 53 S CA -0.304 57.920 58.200 0.041 0.000 1.028 53 S CB 1.907 65.126 63.200 0.031 0.000 0.988 53 S HN 0.541 nan 8.310 nan 0.000 0.522 54 S N 0.163 115.868 115.700 0.008 0.000 2.567 54 S HA 0.504 4.975 4.470 0.001 0.000 0.270 54 S C -2.268 172.312 174.600 -0.033 0.000 1.152 54 S CA -0.817 57.420 58.200 0.063 0.000 0.835 54 S CB 0.309 63.589 63.200 0.133 0.000 1.115 54 S HN 0.622 nan 8.310 nan 0.000 0.459 55 W N 2.620 123.962 121.300 0.069 0.000 2.316 55 W HA 0.349 5.010 4.660 0.001 0.000 0.311 55 W C 1.226 177.762 176.519 0.029 0.000 1.217 55 W CA -0.040 57.334 57.345 0.048 0.000 1.199 55 W CB 0.814 30.297 29.460 0.039 0.000 1.202 55 W HN 0.893 nan 8.180 nan 0.000 0.528 56 D N 1.525 122.056 120.400 0.218 0.000 2.087 56 D HA -0.141 4.500 4.640 0.001 0.000 0.201 56 D C 0.551 176.904 176.300 0.089 0.000 0.980 56 D CA 1.539 55.610 54.000 0.119 0.000 0.849 56 D CB 0.119 40.970 40.800 0.084 0.000 1.001 56 D HN 0.226 nan 8.370 nan 0.000 0.452 57 N N -0.006 118.736 118.700 0.071 0.000 2.476 57 N HA 0.253 4.994 4.740 0.001 0.000 0.287 57 N C -0.638 174.844 175.510 -0.047 0.000 1.262 57 N CA -0.295 52.744 53.050 -0.019 0.000 0.980 57 N CB 0.885 39.315 38.487 -0.096 0.000 1.163 57 N HN 0.139 nan 8.380 nan 0.000 0.592 58 Q N 0.046 119.772 119.800 -0.122 0.000 2.285 58 Q HA 0.403 4.744 4.340 0.001 0.000 0.269 58 Q C -1.366 174.450 176.000 -0.306 0.000 1.030 58 Q CA -0.568 55.129 55.803 -0.178 0.000 0.788 58 Q CB 1.431 30.110 28.738 -0.100 0.000 1.266 58 Q HN 0.593 nan 8.270 nan 0.000 0.438 59 c N 2.592 120.861 118.600 -0.551 0.000 2.539 59 c HA 0.592 5.162 4.570 0.001 0.000 0.392 59 c C -0.009 173.703 174.090 -0.630 0.000 1.269 59 c CA -0.224 55.604 56.329 -0.836 0.000 2.250 59 c CB 0.961 42.386 42.510 -1.808 0.000 2.584 59 c HN 0.800 nan 8.230 nan 0.000 0.589 60 Q N 0.624 120.186 119.800 -0.398 0.000 2.377 60 Q HA 0.646 4.987 4.340 0.001 0.000 0.279 60 Q C -1.630 174.366 176.000 -0.006 0.000 1.049 60 Q CA -0.152 55.583 55.803 -0.114 0.000 0.825 60 Q CB 1.578 30.267 28.738 -0.081 0.000 1.401 60 Q HN 0.878 nan 8.270 nan 0.000 0.404 61 c N 1.776 120.436 118.600 0.101 0.000 2.698 61 c HA 0.998 5.569 4.570 0.001 0.000 0.309 61 c C -0.598 173.526 174.090 0.058 0.000 1.186 61 c CA -0.269 56.117 56.329 0.094 0.000 1.474 61 c CB 1.855 44.461 42.510 0.161 0.000 2.020 61 c HN 0.932 nan 8.230 nan 0.000 0.474 62 T N 0.165 114.739 114.554 0.034 0.000 2.716 62 T HA 0.586 4.937 4.350 0.001 0.000 0.286 62 T C 0.058 174.768 174.700 0.016 0.000 1.052 62 T CA -0.546 61.567 62.100 0.021 0.000 1.024 62 T CB 1.158 70.032 68.868 0.011 0.000 1.349 62 T HN 0.803 nan 8.240 nan 0.000 0.525 104 C N 0.455 119.799 119.300 0.074 0.000 3.082 104 C HA 0.837 5.297 4.460 0.001 0.000 0.384 104 C C -0.392 174.699 174.990 0.167 0.000 1.832 104 C CA -0.650 58.418 59.018 0.085 0.000 1.605 104 C CB 1.979 29.741 27.740 0.037 0.000 2.303 104 C HN 0.678 nan 8.230 nan 0.000 0.473 105 R N -0.037 120.595 120.500 0.220 0.000 2.844 105 R HA 0.588 4.928 4.340 0.001 0.000 0.264 105 R C -1.704 174.944 176.300 0.580 0.000 1.077 105 R CA -0.553 55.746 56.100 0.331 0.000 0.953 105 R CB 1.434 31.863 30.300 0.214 0.000 1.272 105 R HN 0.834 nan 8.270 nan 0.000 0.447 106 E N 0.957 121.540 120.200 0.638 0.000 2.356 106 E HA 0.485 4.836 4.350 0.001 0.000 0.275 106 E C -2.559 174.276 176.600 0.393 0.000 0.904 106 E CA -1.765 54.987 56.400 0.587 0.000 0.757 106 E CB 3.355 33.266 29.700 0.351 0.000 1.232 106 E HN 0.229 nan 8.360 nan 0.000 0.442 107 P HA 0.463 nan 4.420 nan 0.000 0.298 107 P C -2.709 174.551 177.300 -0.066 0.000 1.334 107 P CA -1.774 61.176 63.100 -0.249 0.000 0.942 107 P CB 1.020 32.400 31.700 -0.534 0.000 1.162 108 P HA 0.515 nan 4.420 nan 0.000 0.290 108 P C -2.663 174.653 177.300 0.027 0.000 1.283 108 P CA -2.082 61.020 63.100 0.002 0.000 0.869 108 P CB -0.227 31.489 31.700 0.026 0.000 1.100 109 P HA 0.211 nan 4.420 nan 0.000 0.280 109 P C -0.943 176.365 177.300 0.013 0.000 1.244 109 P CA -0.306 62.740 63.100 -0.089 0.000 0.784 109 P CB 0.493 32.104 31.700 -0.148 0.000 0.913 110 W N 1.869 123.118 121.300 -0.085 0.000 2.485 110 W HA 0.507 5.168 4.660 0.001 0.000 0.364 110 W C 1.421 177.906 176.519 -0.056 0.000 1.171 110 W CA -0.876 56.427 57.345 -0.070 0.000 1.304 110 W CB 0.101 29.513 29.460 -0.080 0.000 1.335 110 W HN 0.514 nan 8.180 nan 0.000 0.643 111 E N 0.689 120.983 120.200 0.157 0.000 2.054 111 E HA -0.302 4.049 4.350 0.001 0.000 0.225 111 E C -0.049 176.501 176.600 -0.083 0.000 1.048 111 E CA 1.629 58.052 56.400 0.038 0.000 0.899 111 E CB -0.299 29.459 29.700 0.096 0.000 0.801 111 E HN 0.470 nan 8.360 nan 0.000 0.495 112 N N 0.912 119.598 118.700 -0.024 0.000 2.392 112 N HA 0.204 4.945 4.740 0.001 0.000 0.283 112 N C -0.965 174.431 175.510 -0.190 0.000 1.003 112 N CA 0.005 53.001 53.050 -0.088 0.000 0.892 112 N CB 1.807 40.300 38.487 0.011 0.000 1.193 112 N HN 0.200 nan 8.380 nan 0.000 0.487 113 E N 0.301 120.318 120.200 -0.304 0.000 2.446 113 E HA 0.731 5.081 4.350 0.001 0.000 0.267 113 E C -1.162 175.328 176.600 -0.185 0.000 0.955 113 E CA -1.185 55.008 56.400 -0.345 0.000 0.842 113 E CB 1.658 30.901 29.700 -0.761 0.000 1.504 113 E HN 0.496 nan 8.360 nan 0.000 0.438 114 A N 1.094 123.825 122.820 -0.148 0.000 2.311 114 A HA 0.445 4.766 4.320 0.001 0.000 0.306 114 A C -0.157 177.347 177.584 -0.134 0.000 1.189 114 A CA -0.493 51.479 52.037 -0.109 0.000 0.791 114 A CB 1.364 20.332 19.000 -0.053 0.000 1.172 114 A HN 0.404 nan 8.150 nan 0.000 0.481 115 T N 1.037 115.511 114.554 -0.134 0.000 2.855 115 T HA 0.303 4.654 4.350 0.001 0.000 0.322 115 T C 0.290 174.936 174.700 -0.090 0.000 1.088 115 T CA 1.425 63.450 62.100 -0.125 0.000 1.104 115 T CB 0.012 68.815 68.868 -0.108 0.000 0.996 115 T HN 1.245 nan 8.240 nan 0.000 0.549 116 E N 1.278 121.428 120.200 -0.084 0.000 3.243 116 E HA -0.137 4.213 4.350 0.001 0.000 0.178 116 E C -0.580 175.997 176.600 -0.038 0.000 1.421 116 E CA 0.252 56.613 56.400 -0.066 0.000 0.787 116 E CB -0.805 28.861 29.700 -0.057 0.000 1.099 116 E HN 0.675 nan 8.360 nan 0.000 0.396 117 R N 3.112 123.602 120.500 -0.017 0.000 2.490 117 R HA 0.266 4.606 4.340 0.001 0.000 0.280 117 R C 0.601 176.888 176.300 -0.021 0.000 1.077 117 R CA -0.331 55.724 56.100 -0.075 0.000 1.065 117 R CB 0.575 30.750 30.300 -0.207 0.000 1.003 117 R HN 0.286 nan 8.270 nan 0.000 0.470 118 I N 4.608 125.121 120.570 -0.094 0.000 2.191 118 I HA 0.089 4.260 4.170 0.001 0.000 0.289 118 I C -0.258 175.804 176.117 -0.092 0.000 1.141 118 I CA -0.234 61.051 61.300 -0.025 0.000 1.430 118 I CB -1.231 36.766 38.000 -0.005 0.000 1.497 118 I HN 0.435 nan 8.210 nan 0.000 0.636 119 Y N 2.606 122.868 120.300 -0.064 0.000 2.397 119 Y HA 0.121 4.671 4.550 0.001 0.000 0.335 119 Y C 1.155 176.946 175.900 -0.183 0.000 1.213 119 Y CA 0.326 58.268 58.100 -0.263 0.000 1.391 119 Y CB 0.557 38.556 38.460 -0.769 0.000 1.293 119 Y HN 0.289 nan 8.280 nan 0.000 0.557 120 H N 4.954 123.993 119.070 -0.051 0.000 2.643 120 H HA 0.262 4.818 4.556 0.001 0.000 0.259 120 H C -1.070 174.294 175.328 0.060 0.000 1.298 120 H CA -1.379 54.692 56.048 0.039 0.000 1.301 120 H CB -0.626 29.141 29.762 0.008 0.000 1.422 120 H HN 0.506 nan 8.280 nan 0.000 0.521 121 F N 2.008 122.250 119.950 0.486 0.000 2.485 121 F HA 0.079 4.606 4.527 0.001 0.000 0.327 121 F C 0.986 176.948 175.800 0.271 0.000 1.203 121 F CA 0.113 58.347 58.000 0.390 0.000 1.295 121 F CB 0.570 39.846 39.000 0.460 0.000 1.191 121 F HN 0.154 nan 8.300 nan 0.000 0.588 122 V N 3.098 123.232 119.914 0.365 0.000 2.769 122 V HA 0.608 4.729 4.120 0.001 0.000 0.312 122 V C -0.572 175.571 176.094 0.082 0.000 1.058 122 V CA -1.034 61.362 62.300 0.161 0.000 0.952 122 V CB 1.981 33.856 31.823 0.087 0.000 1.019 122 V HN 0.654 nan 8.190 nan 0.000 0.445 123 V N 3.841 123.749 119.914 -0.009 0.000 2.694 123 V HA 0.597 4.718 4.120 0.001 0.000 0.306 123 V C 1.322 177.378 176.094 -0.063 0.000 1.054 123 V CA 0.765 63.011 62.300 -0.089 0.000 1.161 123 V CB -0.122 31.644 31.823 -0.095 0.000 0.916 123 V HN 2.335 nan 8.190 nan 0.000 0.490 124 G N 2.216 110.955 108.800 -0.102 0.000 2.194 124 G HA2 -0.242 3.718 3.960 0.001 0.000 0.236 124 G HA3 -0.242 3.718 3.960 0.001 0.000 0.236 124 G C 0.208 175.080 174.900 -0.047 0.000 0.987 124 G CA 0.339 45.399 45.100 -0.067 0.000 0.635 124 G HN 1.335 nan 8.290 nan 0.000 0.520 125 Q N 0.870 120.654 119.800 -0.027 0.000 2.332 125 Q HA 0.680 5.021 4.340 0.001 0.000 0.263 125 Q C 0.487 176.459 176.000 -0.047 0.000 0.979 125 Q CA 0.392 56.206 55.803 0.018 0.000 0.885 125 Q CB 0.306 29.145 28.738 0.168 0.000 1.218 125 Q HN 0.440 nan 8.270 nan 0.000 0.405 126 M N 3.530 123.063 119.600 -0.113 0.000 2.294 126 M HA 0.468 4.948 4.480 0.001 0.000 0.335 126 M C -1.153 174.884 176.300 -0.439 0.000 1.079 126 M CA -1.046 54.100 55.300 -0.257 0.000 0.982 126 M CB 1.829 34.249 32.600 -0.299 0.000 1.651 126 M HN 0.328 nan 8.290 nan 0.000 0.437 127 V N 3.138 122.765 119.914 -0.479 0.000 2.555 127 V HA 0.480 4.600 4.120 0.001 0.000 0.302 127 V C -1.263 174.503 176.094 -0.546 0.000 1.038 127 V CA -0.764 61.246 62.300 -0.484 0.000 0.887 127 V CB 1.685 33.239 31.823 -0.448 0.000 0.991 127 V HN 0.618 nan 8.190 nan 0.000 0.434 128 Y N 2.609 122.862 120.300 -0.080 0.000 2.377 128 Y HA 0.652 5.202 4.550 0.001 0.000 0.339 128 Y C -0.374 175.502 175.900 -0.039 0.000 1.011 128 Y CA -0.847 57.258 58.100 0.009 0.000 1.093 128 Y CB 1.312 39.781 38.460 0.015 0.000 1.201 128 Y HN 0.513 nan 8.280 nan 0.000 0.455 129 Y N 1.488 121.905 120.300 0.195 0.000 2.376 129 Y HA 0.515 5.065 4.550 0.001 0.000 0.325 129 Y C 0.130 176.113 175.900 0.139 0.000 1.199 129 Y CA -0.631 57.561 58.100 0.152 0.000 1.206 129 Y CB 1.570 40.093 38.460 0.105 0.000 1.229 129 Y HN 0.504 nan 8.280 nan 0.000 0.480 130 Q N 0.785 120.747 119.800 0.270 0.000 2.435 130 Q HA 0.529 4.869 4.340 0.001 0.000 0.282 130 Q C -1.909 174.197 176.000 0.177 0.000 1.020 130 Q CA -0.747 55.177 55.803 0.202 0.000 0.820 130 Q CB 1.886 30.714 28.738 0.149 0.000 1.436 130 Q HN 0.825 nan 8.270 nan 0.000 0.395 131 C N 1.973 121.377 119.300 0.175 0.000 2.350 131 C HA 0.707 5.168 4.460 0.001 0.000 0.348 131 C C -0.108 174.815 174.990 -0.111 0.000 1.260 131 C CA -0.664 58.404 59.018 0.083 0.000 1.966 131 C CB 0.308 28.129 27.740 0.135 0.000 2.380 131 C HN 0.493 nan 8.230 nan 0.000 0.535 132 V N 3.883 123.683 119.914 -0.190 0.000 2.448 132 V HA 0.407 4.527 4.120 0.001 0.000 0.295 132 V C -0.252 175.605 176.094 -0.395 0.000 1.025 132 V CA -0.213 61.908 62.300 -0.299 0.000 0.859 132 V CB 1.196 32.948 31.823 -0.119 0.000 0.988 132 V HN 1.063 nan 8.190 nan 0.000 0.431 133 Q N 2.847 122.304 119.800 -0.573 0.000 2.821 133 Q HA -0.147 4.194 4.340 0.001 0.000 0.138 133 Q C 0.673 176.486 176.000 -0.312 0.000 1.496 133 Q CA 0.890 56.464 55.803 -0.382 0.000 0.514 133 Q CB -0.715 27.907 28.738 -0.193 0.000 0.674 133 Q HN 1.738 nan 8.270 nan 0.000 0.317 134 G N 2.636 111.297 108.800 -0.232 0.000 2.531 134 G HA2 -0.291 3.670 3.960 0.001 0.000 0.283 134 G HA3 -0.291 3.670 3.960 0.001 0.000 0.283 134 G C -0.601 174.261 174.900 -0.065 0.000 1.068 134 G CA -0.171 44.887 45.100 -0.071 0.000 1.273 134 G HN 0.524 nan 8.290 nan 0.000 0.532 135 Y N 0.381 120.685 120.300 0.005 0.000 2.784 135 Y HA 0.160 4.711 4.550 0.001 0.000 0.355 135 Y C 1.914 177.826 175.900 0.020 0.000 1.198 135 Y CA 0.046 58.156 58.100 0.017 0.000 1.588 135 Y CB 0.373 38.845 38.460 0.019 0.000 1.220 135 Y HN 0.396 nan 8.280 nan 0.000 0.517 136 R N 2.738 123.309 120.500 0.118 0.000 4.263 136 R HA 0.365 4.706 4.340 0.001 0.000 0.248 136 R C -0.003 176.359 176.300 0.104 0.000 1.796 136 R CA -0.228 55.926 56.100 0.090 0.000 1.518 136 R CB 0.037 30.369 30.300 0.054 0.000 1.342 136 R HN 0.562 nan 8.270 nan 0.000 0.706 137 A N 1.827 124.724 122.820 0.128 0.000 2.506 137 A HA 0.186 4.506 4.320 0.001 0.000 0.320 137 A C 1.029 178.669 177.584 0.094 0.000 1.424 137 A CA -0.471 51.635 52.037 0.116 0.000 1.044 137 A CB 0.216 19.291 19.000 0.125 0.000 1.140 137 A HN 0.264 nan 8.150 nan 0.000 0.538 138 L N 1.268 122.558 121.223 0.113 0.000 2.034 138 L HA -0.019 4.322 4.340 0.001 0.000 0.203 138 L C 1.903 178.811 176.870 0.063 0.000 1.074 138 L CA 2.043 56.944 54.840 0.102 0.000 0.748 138 L CB -1.627 40.533 42.059 0.168 0.000 0.905 138 L HN 0.832 nan 8.230 nan 0.000 0.439 139 H N -0.420 118.659 119.070 0.015 0.000 2.497 139 H HA 0.177 4.733 4.556 0.001 0.000 0.282 139 H C 0.390 175.726 175.328 0.013 0.000 1.003 139 H CA -0.083 55.972 56.048 0.011 0.000 1.307 139 H CB 0.175 29.940 29.762 0.006 0.000 1.437 139 H HN 0.098 nan 8.280 nan 0.000 0.544 140 R N -0.025 120.553 120.500 0.130 0.000 3.422 140 R HA -0.127 4.214 4.340 0.001 0.000 0.267 140 R C 0.202 176.547 176.300 0.074 0.000 1.074 140 R CA 0.388 56.536 56.100 0.081 0.000 0.718 140 R CB -1.858 28.468 30.300 0.044 0.000 1.157 140 R HN 0.414 nan 8.270 nan 0.000 0.440 141 G N 0.964 109.817 108.800 0.088 0.000 2.451 141 G HA2 0.512 4.473 3.960 0.001 0.000 0.303 141 G HA3 0.512 4.473 3.960 0.001 0.000 0.303 141 G C -1.837 173.103 174.900 0.066 0.000 1.166 141 G CA -1.053 44.087 45.100 0.068 0.000 0.884 141 G HN 0.009 nan 8.290 nan 0.000 0.514 142 P HA 0.250 nan 4.420 nan 0.000 0.258 142 P C -0.216 177.147 177.300 0.105 0.000 1.563 142 P CA 0.068 63.221 63.100 0.088 0.000 1.241 142 P CB 0.227 31.974 31.700 0.078 0.000 1.811 143 A N 4.225 127.113 122.820 0.114 0.000 2.310 143 A HA 0.418 4.739 4.320 0.001 0.000 0.300 143 A C 0.495 178.194 177.584 0.192 0.000 1.269 143 A CA -0.407 51.684 52.037 0.089 0.000 0.909 143 A CB 0.216 19.227 19.000 0.020 0.000 1.144 143 A HN 0.582 nan 8.150 nan 0.000 0.540 144 E N 1.691 121.979 120.200 0.148 0.000 2.290 144 E HA 0.493 4.843 4.350 0.001 0.000 0.274 144 E C -1.192 175.446 176.600 0.064 0.000 0.889 144 E CA -0.652 55.833 56.400 0.141 0.000 0.760 144 E CB 1.509 31.264 29.700 0.091 0.000 1.206 144 E HN 0.286 nan 8.360 nan 0.000 0.419 145 S N 1.903 117.657 115.700 0.090 0.000 2.508 145 S HA 0.462 4.933 4.470 0.001 0.000 0.284 145 S C -0.526 174.121 174.600 0.078 0.000 1.192 145 S CA -0.484 57.775 58.200 0.098 0.000 1.070 145 S CB 0.881 64.165 63.200 0.140 0.000 1.004 145 S HN 0.399 nan 8.310 nan 0.000 0.493 146 V N 4.257 124.239 119.914 0.114 0.000 2.495 146 V HA 0.437 4.557 4.120 0.001 0.000 0.298 146 V C 0.128 176.187 176.094 -0.058 0.000 1.031 146 V CA -1.115 61.202 62.300 0.030 0.000 0.871 146 V CB 1.206 33.008 31.823 -0.035 0.000 0.988 146 V HN 1.009 nan 8.190 nan 0.000 0.432 147 c N 6.480 124.866 118.600 -0.357 0.000 2.303 147 c HA 0.591 5.162 4.570 0.001 0.000 0.341 147 c C 0.179 174.010 174.090 -0.431 0.000 1.244 147 c CA -0.394 55.426 56.329 -0.848 0.000 1.765 147 c CB -1.269 40.372 42.510 -1.449 0.000 2.379 147 c HN 0.993 nan 8.230 nan 0.000 0.530 148 K N 3.766 123.960 120.400 -0.344 0.000 2.346 148 K HA 0.497 4.817 4.320 0.001 0.000 0.238 148 K C -0.507 175.985 176.600 -0.180 0.000 1.039 148 K CA -0.943 55.225 56.287 -0.198 0.000 0.861 148 K CB 1.578 34.007 32.500 -0.119 0.000 1.278 148 K HN 0.561 nan 8.250 nan 0.000 0.460 149 M N 2.233 121.768 119.600 -0.109 0.000 3.346 149 M HA 0.019 4.500 4.480 0.001 0.000 0.240 149 M C 0.614 176.898 176.300 -0.027 0.000 1.190 149 M CA 0.051 55.302 55.300 -0.083 0.000 1.192 149 M CB -0.819 31.745 32.600 -0.060 0.000 1.182 149 M HN 0.846 nan 8.290 nan 0.000 0.570 150 T N -0.869 113.679 114.554 -0.009 0.000 1.790 150 T HA -0.341 4.010 4.350 0.001 0.000 0.127 150 T C 1.171 176.054 174.700 0.306 0.000 1.959 150 T CA 2.517 64.718 62.100 0.167 0.000 0.948 150 T CB -0.768 68.202 68.868 0.170 0.000 0.837 150 T HN 0.635 nan 8.240 nan 0.000 0.385 151 H N 0.767 119.816 119.070 -0.036 0.000 2.292 151 H HA 0.494 5.051 4.556 0.001 0.000 0.325 151 H C 2.477 177.789 175.328 -0.028 0.000 1.119 151 H CA 1.003 57.035 56.048 -0.028 0.000 1.617 151 H CB -0.943 28.807 29.762 -0.021 0.000 1.502 151 H HN 0.720 nan 8.280 nan 0.000 0.615 152 G N -0.789 108.026 108.800 0.025 0.000 3.342 152 G HA2 0.251 4.211 3.960 0.001 0.000 0.252 152 G HA3 0.251 4.211 3.960 0.001 0.000 0.252 152 G C 0.355 175.213 174.900 -0.071 0.000 1.011 152 G CA -0.140 44.950 45.100 -0.017 0.000 0.869 152 G HN 0.276 nan 8.290 nan 0.000 0.514 153 K N 0.094 120.409 120.400 -0.143 0.000 2.399 153 K HA 0.604 4.925 4.320 0.001 0.000 0.260 153 K C -0.543 175.962 176.600 -0.159 0.000 1.049 153 K CA -0.581 55.623 56.287 -0.138 0.000 0.890 153 K CB 1.604 34.018 32.500 -0.144 0.000 1.430 153 K HN 0.047 nan 8.250 nan 0.000 0.459 154 T N -0.711 113.758 114.554 -0.141 0.000 2.875 154 T HA 0.566 4.916 4.350 0.001 0.000 0.284 154 T C -0.262 174.313 174.700 -0.208 0.000 0.995 154 T CA -0.775 61.211 62.100 -0.190 0.000 1.060 154 T CB 1.316 70.078 68.868 -0.178 0.000 0.967 154 T HN 0.514 nan 8.240 nan 0.000 0.476 155 R N 1.334 121.654 120.500 -0.299 0.000 2.734 155 R HA 0.412 4.753 4.340 0.001 0.000 0.271 155 R C -1.277 174.808 176.300 -0.358 0.000 1.021 155 R CA -0.830 55.138 56.100 -0.220 0.000 0.893 155 R CB 1.624 31.866 30.300 -0.097 0.000 1.244 155 R HN 0.757 nan 8.270 nan 0.000 0.464 156 W N -0.036 121.223 121.300 -0.069 0.000 2.055 156 W HA 0.448 5.109 4.660 0.001 0.000 0.644 156 W C 0.736 177.206 176.519 -0.082 0.000 1.508 156 W CA 0.708 57.997 57.345 -0.093 0.000 0.956 156 W CB -0.265 29.117 29.460 -0.129 0.000 3.478 156 W HN 0.694 nan 8.180 nan 0.000 0.744 157 T N -3.096 111.591 114.554 0.222 0.000 2.658 157 T HA 0.235 4.585 4.350 0.001 0.000 0.306 157 T C -0.501 174.208 174.700 0.014 0.000 1.544 157 T CA -0.959 61.189 62.100 0.081 0.000 0.991 157 T CB 0.381 69.288 68.868 0.064 0.000 1.774 157 T HN 0.355 nan 8.240 nan 0.000 0.479 158 Q N 0.000 119.786 119.800 -0.024 0.000 2.315 158 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 158 Q CA 0.000 55.751 55.803 -0.088 0.000 1.022 158 Q CB 0.000 28.692 28.738 -0.078 0.000 1.108 158 Q HN 0.000 nan 8.270 nan 0.000 0.481