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 1ws7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MATVHKVGDS TGWTTLVPYD YAKWASSNKF HVGDSLLFNY NNKFHNVLQV DATA SEQUENCE DQEQFKScNS SSPAASYTSG ADSIPLKRPG TFYFLCGIPG HcQLGQKVEI DATA SEQUENCE KVD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 A N 1.134 123.992 122.820 0.063 0.000 2.508 2 A HA 0.679 5.000 4.320 0.000 0.000 0.297 2 A C -0.803 176.794 177.584 0.021 0.000 1.036 2 A CA -0.198 51.872 52.037 0.055 0.000 0.957 2 A CB 0.789 19.810 19.000 0.035 0.000 1.428 2 A HN 0.034 nan 8.150 nan 0.000 0.393 3 T N 1.361 115.928 114.554 0.022 0.000 2.912 3 T HA 0.559 4.909 4.350 0.000 0.000 0.299 3 T C -0.721 173.904 174.700 -0.125 0.000 1.052 3 T CA -0.495 61.537 62.100 -0.113 0.000 0.996 3 T CB 1.814 70.515 68.868 -0.279 0.000 1.070 3 T HN 0.703 nan 8.240 nan 0.000 0.465 4 V N 3.669 123.482 119.914 -0.167 0.000 2.364 4 V HA 0.293 4.413 4.120 0.000 0.000 0.272 4 V C -0.602 175.402 176.094 -0.150 0.000 1.036 4 V CA -0.641 61.616 62.300 -0.070 0.000 0.880 4 V CB 0.286 32.085 31.823 -0.041 0.000 0.991 4 V HN 0.829 nan 8.190 nan 0.000 0.460 5 H N 3.454 122.586 119.070 0.103 0.000 2.690 5 H HA 0.315 4.872 4.556 0.000 0.000 0.289 5 H C 0.196 175.666 175.328 0.236 0.000 1.089 5 H CA -0.363 55.826 56.048 0.235 0.000 1.299 5 H CB 0.569 30.584 29.762 0.421 0.000 1.405 5 H HN 0.467 nan 8.280 nan 0.000 0.463 6 K N 4.040 124.606 120.400 0.277 0.000 2.278 6 K HA 0.133 4.453 4.320 0.000 0.000 0.289 6 K C -0.537 175.959 176.600 -0.174 0.000 1.080 6 K CA -0.419 55.889 56.287 0.036 0.000 0.934 6 K CB 0.248 32.764 32.500 0.027 0.000 1.093 6 K HN 0.392 nan 8.250 nan 0.000 0.459 7 V N 4.163 123.634 119.914 -0.738 0.000 2.475 7 V HA -0.003 4.117 4.120 0.000 0.000 0.292 7 V C 1.416 176.848 176.094 -1.104 0.000 1.003 7 V CA 1.304 62.649 62.300 -1.592 0.000 1.120 7 V CB 0.227 31.067 31.823 -1.639 0.000 0.937 7 V HN 1.150 nan 8.190 nan 0.000 0.476 8 G N 3.213 111.075 108.800 -1.562 0.000 2.148 8 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 8 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 8 G C 0.185 174.818 174.900 -0.445 0.000 0.981 8 G CA 0.192 44.790 45.100 -0.835 0.000 0.670 8 G HN 0.871 nan 8.290 nan 0.000 0.528 9 D N -0.654 119.615 120.400 -0.218 0.000 3.287 9 D HA -0.311 4.329 4.640 0.000 0.000 0.177 9 D C 2.056 178.321 176.300 -0.058 0.000 1.205 9 D CA 2.849 56.870 54.000 0.035 0.000 1.054 9 D CB -1.396 39.520 40.800 0.193 0.000 0.550 9 D HN 1.258 nan 8.370 nan 0.000 0.595 10 S N -0.858 114.835 115.700 -0.012 0.000 2.442 10 S HA -0.122 4.348 4.470 0.000 0.000 0.236 10 S C 1.746 176.309 174.600 -0.063 0.000 1.007 10 S CA 2.262 60.447 58.200 -0.025 0.000 0.965 10 S CB -0.390 62.814 63.200 0.005 0.000 0.773 10 S HN 0.494 nan 8.310 nan 0.000 0.504 11 T N 1.524 115.999 114.554 -0.131 0.000 2.867 11 T HA 0.355 4.706 4.350 0.000 0.000 0.268 11 T C 1.350 175.936 174.700 -0.189 0.000 1.057 11 T CA 0.952 62.934 62.100 -0.197 0.000 1.136 11 T CB -1.196 67.422 68.868 -0.417 0.000 0.874 11 T HN 1.022 nan 8.240 nan 0.000 0.466 12 G N 0.620 109.293 108.800 -0.210 0.000 2.598 12 G HA2 -0.253 3.708 3.960 0.000 0.000 0.244 12 G HA3 -0.253 3.708 3.960 0.000 0.000 0.244 12 G C -0.544 174.405 174.900 0.081 0.000 1.302 12 G CA -0.139 44.919 45.100 -0.071 0.000 0.903 12 G HN 0.508 nan 8.290 nan 0.000 0.575 13 W N 2.046 123.309 121.300 -0.062 0.000 2.283 13 W HA 0.572 5.232 4.660 0.000 0.000 0.317 13 W C 0.025 176.417 176.519 -0.212 0.000 1.042 13 W CA 0.217 57.502 57.345 -0.099 0.000 1.348 13 W CB 0.934 30.382 29.460 -0.020 0.000 1.216 13 W HN 0.918 nan 8.180 nan 0.000 0.404 14 T N 1.800 116.186 114.554 -0.279 0.000 2.711 14 T HA 0.281 4.631 4.350 0.000 0.000 0.302 14 T C 0.518 175.024 174.700 -0.324 0.000 1.373 14 T CA 0.074 61.909 62.100 -0.442 0.000 1.000 14 T CB 1.566 70.361 68.868 -0.122 0.000 1.483 14 T HN 0.262 nan 8.240 nan 0.000 0.499 15 T N 0.497 114.915 114.554 -0.228 0.000 3.058 15 T HA 0.229 4.579 4.350 0.000 0.000 0.278 15 T C 1.607 176.252 174.700 -0.091 0.000 0.974 15 T CA -0.154 61.834 62.100 -0.187 0.000 0.893 15 T CB -0.032 68.613 68.868 -0.373 0.000 1.138 15 T HN 0.276 nan 8.240 nan 0.000 0.529 16 L N 2.603 123.800 121.223 -0.044 0.000 2.127 16 L HA 0.145 4.485 4.340 0.000 0.000 0.211 16 L C 1.046 177.908 176.870 -0.012 0.000 1.089 16 L CA 1.103 55.933 54.840 -0.018 0.000 0.757 16 L CB -0.568 41.497 42.059 0.009 0.000 0.899 16 L HN 0.600 nan 8.230 nan 0.000 0.434 17 V N -6.450 113.462 119.914 -0.004 0.000 3.147 17 V HA 0.624 4.745 4.120 0.000 0.000 0.306 17 V C -2.717 173.391 176.094 0.023 0.000 1.209 17 V CA -2.146 60.161 62.300 0.011 0.000 1.023 17 V CB 1.203 33.043 31.823 0.028 0.000 1.059 17 V HN -0.199 nan 8.190 nan 0.000 0.435 18 P HA 0.415 nan 4.420 nan 0.000 0.271 18 P C -1.706 175.611 177.300 0.029 0.000 1.216 18 P CA 0.332 63.440 63.100 0.013 0.000 0.776 18 P CB 0.048 31.743 31.700 -0.008 0.000 0.881 19 Y N 1.217 121.428 120.300 -0.149 0.000 2.396 19 Y HA 0.225 4.775 4.550 0.000 0.000 0.332 19 Y C -0.681 175.016 175.900 -0.340 0.000 1.034 19 Y CA -0.891 57.029 58.100 -0.299 0.000 1.057 19 Y CB 1.610 39.754 38.460 -0.527 0.000 1.220 19 Y HN 0.265 nan 8.280 nan 0.000 0.440 20 D N 5.398 125.308 120.400 -0.817 0.000 2.470 20 D HA 0.025 4.665 4.640 0.000 0.000 0.226 20 D C 0.311 176.434 176.300 -0.295 0.000 1.196 20 D CA 0.495 54.248 54.000 -0.411 0.000 0.979 20 D CB 0.107 40.734 40.800 -0.288 0.000 1.059 20 D HN 0.745 nan 8.370 nan 0.000 0.515 21 Y N 1.507 121.950 120.300 0.238 0.000 2.352 21 Y HA -0.166 4.384 4.550 0.000 0.000 0.292 21 Y C 2.432 178.610 175.900 0.464 0.000 1.136 21 Y CA 0.954 59.350 58.100 0.494 0.000 1.227 21 Y CB 0.051 38.829 38.460 0.530 0.000 0.991 21 Y HN 0.488 nan 8.280 nan 0.000 0.545 22 A N 0.424 123.502 122.820 0.429 0.000 1.902 22 A HA -0.200 4.120 4.320 0.000 0.000 0.217 22 A C 2.137 179.867 177.584 0.244 0.000 1.181 22 A CA 1.689 53.928 52.037 0.337 0.000 0.623 22 A CB -0.432 18.719 19.000 0.251 0.000 0.818 22 A HN 0.366 nan 8.150 nan 0.000 0.443 23 K N -1.880 118.613 120.400 0.156 0.000 2.097 23 K HA -0.187 4.133 4.320 0.000 0.000 0.205 23 K C 1.783 178.448 176.600 0.108 0.000 1.050 23 K CA 1.450 57.782 56.287 0.076 0.000 0.938 23 K CB -0.251 32.242 32.500 -0.012 0.000 0.718 23 K HN 0.740 nan 8.250 nan 0.000 0.442 24 W N 1.601 122.947 121.300 0.077 0.000 2.355 24 W HA -0.210 4.450 4.660 0.000 0.000 0.309 24 W C 2.098 178.732 176.519 0.191 0.000 1.206 24 W CA 2.046 59.490 57.345 0.165 0.000 1.284 24 W CB -0.374 29.299 29.460 0.355 0.000 1.145 24 W HN 0.040 nan 8.180 nan 0.000 0.502 25 A N -0.111 122.849 122.820 0.233 0.000 1.940 25 A HA -0.205 4.115 4.320 0.000 0.000 0.219 25 A C 2.005 179.524 177.584 -0.109 0.000 1.176 25 A CA 2.222 54.294 52.037 0.058 0.000 0.631 25 A CB -1.208 18.047 19.000 0.425 0.000 0.814 25 A HN 0.298 nan 8.150 nan 0.000 0.446 26 S N 0.201 115.874 115.700 -0.045 0.000 2.453 26 S HA -0.088 4.383 4.470 0.000 0.000 0.231 26 S C 1.974 176.465 174.600 -0.181 0.000 1.005 26 S CA 1.269 59.424 58.200 -0.075 0.000 0.949 26 S CB -0.267 62.926 63.200 -0.011 0.000 0.774 26 S HN 0.873 nan 8.310 nan 0.000 0.510 27 S N 1.194 116.736 115.700 -0.264 0.000 2.650 27 S HA 0.184 4.655 4.470 0.000 0.000 0.219 27 S C 0.295 174.652 174.600 -0.405 0.000 0.960 27 S CA -0.394 57.640 58.200 -0.276 0.000 0.925 27 S CB -0.102 62.962 63.200 -0.226 0.000 0.775 27 S HN 0.288 nan 8.310 nan 0.000 0.525 28 N N 0.997 119.350 118.700 -0.578 0.000 2.328 28 N HA 0.378 5.118 4.740 0.000 0.000 0.299 28 N C -1.468 173.548 175.510 -0.822 0.000 1.179 28 N CA -0.578 52.011 53.050 -0.767 0.000 0.793 28 N CB 1.733 39.479 38.487 -1.236 0.000 1.366 28 N HN 0.169 nan 8.380 nan 0.000 0.493 29 K N 1.724 121.669 120.400 -0.759 0.000 2.483 29 K HA 0.368 4.688 4.320 0.000 0.000 0.256 29 K C -1.160 174.930 176.600 -0.851 0.000 0.961 29 K CA -0.370 55.517 56.287 -0.666 0.000 0.873 29 K CB 0.977 33.210 32.500 -0.445 0.000 1.107 29 K HN 0.357 nan 8.250 nan 0.000 0.432 30 F N 2.367 122.060 119.950 -0.429 0.000 2.411 30 F HA 0.308 4.836 4.527 0.000 0.000 0.350 30 F C 0.616 176.305 175.800 -0.185 0.000 1.114 30 F CA -0.496 57.262 58.000 -0.404 0.000 1.135 30 F CB 0.806 39.611 39.000 -0.325 0.000 1.120 30 F HN 0.424 nan 8.300 nan 0.000 0.495 31 H N 0.648 119.817 119.070 0.164 0.000 2.690 31 H HA 0.432 4.988 4.556 0.000 0.000 0.368 31 H C -0.773 174.623 175.328 0.113 0.000 1.150 31 H CA -1.529 54.589 56.048 0.117 0.000 1.174 31 H CB 1.910 31.721 29.762 0.082 0.000 1.684 31 H HN 0.301 nan 8.280 nan 0.000 0.538 32 V N 2.039 122.084 119.914 0.218 0.000 2.752 32 V HA -0.008 4.112 4.120 0.000 0.000 0.306 32 V C 1.394 177.561 176.094 0.122 0.000 1.099 32 V CA 2.047 64.428 62.300 0.134 0.000 1.240 32 V CB 0.348 32.228 31.823 0.095 0.000 0.887 32 V HN 1.237 nan 8.190 nan 0.000 0.499 33 G N 3.124 111.977 108.800 0.089 0.000 2.232 33 G HA2 -0.178 3.782 3.960 0.000 0.000 0.226 33 G HA3 -0.178 3.782 3.960 0.000 0.000 0.226 33 G C 0.021 174.976 174.900 0.092 0.000 0.996 33 G CA 0.111 45.258 45.100 0.077 0.000 0.626 33 G HN 0.671 nan 8.290 nan 0.000 0.509 34 D N 0.649 121.132 120.400 0.137 0.000 2.414 34 D HA 0.634 5.274 4.640 0.000 0.000 0.259 34 D C 0.932 177.316 176.300 0.140 0.000 1.269 34 D CA 0.924 55.036 54.000 0.188 0.000 1.028 34 D CB 1.217 42.228 40.800 0.353 0.000 1.093 34 D HN 0.847 nan 8.370 nan 0.000 0.545 35 S N -1.259 114.555 115.700 0.192 0.000 2.607 35 S HA 0.684 5.154 4.470 0.000 0.000 0.273 35 S C -1.182 173.504 174.600 0.143 0.000 1.148 35 S CA -0.980 57.278 58.200 0.097 0.000 0.833 35 S CB 0.884 64.109 63.200 0.040 0.000 1.130 35 S HN 0.286 nan 8.310 nan 0.000 0.470 36 L N 1.451 122.671 121.223 -0.005 0.000 2.334 36 L HA 0.696 5.036 4.340 0.000 0.000 0.276 36 L C -1.271 175.516 176.870 -0.138 0.000 1.014 36 L CA -0.987 53.802 54.840 -0.086 0.000 0.815 36 L CB 1.709 43.599 42.059 -0.282 0.000 1.268 36 L HN 0.676 nan 8.230 nan 0.000 0.428 37 L N 2.986 124.083 121.223 -0.211 0.000 2.342 37 L HA 0.529 4.869 4.340 0.000 0.000 0.276 37 L C -1.341 175.337 176.870 -0.321 0.000 0.997 37 L CA 0.119 54.860 54.840 -0.166 0.000 0.838 37 L CB 0.931 42.934 42.059 -0.093 0.000 1.224 37 L HN 0.212 nan 8.230 nan 0.000 0.416 38 F N 3.897 123.695 119.950 -0.254 0.000 2.361 38 F HA 0.450 4.977 4.527 0.000 0.000 0.364 38 F C 0.445 176.251 175.800 0.010 0.000 1.120 38 F CA -0.225 57.635 58.000 -0.234 0.000 1.102 38 F CB 0.760 39.506 39.000 -0.423 0.000 1.183 38 F HN 0.505 nan 8.300 nan 0.000 0.476 39 N N 4.071 122.860 118.700 0.149 0.000 2.421 39 N HA 0.596 5.337 4.740 0.000 0.000 0.285 39 N C -1.375 174.299 175.510 0.273 0.000 1.027 39 N CA -0.628 52.467 53.050 0.076 0.000 0.918 39 N CB 1.429 39.915 38.487 -0.002 0.000 1.152 39 N HN 0.558 nan 8.380 nan 0.000 0.485 40 Y N -1.033 119.348 120.300 0.135 0.000 2.741 40 Y HA 0.355 4.905 4.550 0.000 0.000 0.339 40 Y C -1.424 174.593 175.900 0.196 0.000 1.226 40 Y CA -1.457 56.761 58.100 0.196 0.000 1.072 40 Y CB 0.657 39.308 38.460 0.318 0.000 1.331 40 Y HN 0.251 nan 8.280 nan 0.000 0.453 41 N N 1.994 120.954 118.700 0.434 0.000 2.415 41 N HA 0.029 4.769 4.740 0.000 0.000 0.250 41 N C 0.045 175.762 175.510 0.345 0.000 1.127 41 N CA 0.427 53.646 53.050 0.281 0.000 0.945 41 N CB 0.138 38.855 38.487 0.382 0.000 1.196 41 N HN 0.941 nan 8.380 nan 0.000 0.499 42 N N 2.292 121.061 118.700 0.115 0.000 2.609 42 N HA -0.116 4.625 4.740 0.000 0.000 0.190 42 N C 1.181 176.716 175.510 0.042 0.000 1.157 42 N CA 0.335 53.517 53.050 0.220 0.000 0.918 42 N CB 0.261 38.779 38.487 0.051 0.000 0.978 42 N HN 0.431 nan 8.380 nan 0.000 0.448 43 K N 0.201 120.463 120.400 -0.231 0.000 2.243 43 K HA 0.029 4.349 4.320 0.000 0.000 0.201 43 K C 0.224 176.505 176.600 -0.533 0.000 1.051 43 K CA 0.698 56.671 56.287 -0.523 0.000 0.970 43 K CB 0.095 31.998 32.500 -0.994 0.000 0.755 43 K HN 0.274 nan 8.250 nan 0.000 0.465 44 F N -0.499 119.466 119.950 0.026 0.000 2.706 44 F HA 0.264 4.791 4.527 0.000 0.000 0.313 44 F C 0.484 176.052 175.800 -0.387 0.000 1.096 44 F CA -0.801 57.092 58.000 -0.177 0.000 1.219 44 F CB 0.560 39.404 39.000 -0.261 0.000 1.051 44 F HN -0.079 nan 8.300 nan 0.000 0.568 45 H N 0.319 119.577 119.070 0.313 0.000 2.990 45 H HA 0.432 4.989 4.556 0.000 0.000 0.343 45 H C -1.017 174.360 175.328 0.083 0.000 1.270 45 H CA -0.957 55.203 56.048 0.186 0.000 1.118 45 H CB 1.868 31.703 29.762 0.123 0.000 1.861 45 H HN 0.051 nan 8.280 nan 0.000 0.544 46 N N -0.844 117.922 118.700 0.111 0.000 2.934 46 N HA 0.457 5.197 4.740 0.000 0.000 0.253 46 N C -1.776 173.738 175.510 0.006 0.000 1.466 46 N CA -0.719 52.346 53.050 0.026 0.000 0.858 46 N CB 2.366 40.912 38.487 0.097 0.000 1.459 46 N HN 0.136 nan 8.380 nan 0.000 0.532 47 V N 1.180 121.068 119.914 -0.043 0.000 2.443 47 V HA 0.449 4.569 4.120 0.000 0.000 0.293 47 V C -0.547 175.597 176.094 0.084 0.000 1.021 47 V CA -0.579 61.624 62.300 -0.162 0.000 0.848 47 V CB 1.209 32.582 31.823 -0.750 0.000 0.998 47 V HN 0.489 nan 8.190 nan 0.000 0.424 48 L N 4.401 125.709 121.223 0.141 0.000 2.341 48 L HA 0.615 4.955 4.340 0.000 0.000 0.278 48 L C -0.207 176.778 176.870 0.190 0.000 1.005 48 L CA -0.481 54.457 54.840 0.163 0.000 0.818 48 L CB 2.060 44.188 42.059 0.116 0.000 1.259 48 L HN 0.641 nan 8.230 nan 0.000 0.418 49 Q N 3.283 123.170 119.800 0.146 0.000 2.257 49 Q HA 0.630 4.970 4.340 0.000 0.000 0.255 49 Q C -1.037 174.942 176.000 -0.034 0.000 0.920 49 Q CA -0.577 55.175 55.803 -0.085 0.000 0.927 49 Q CB 1.915 30.609 28.738 -0.072 0.000 1.229 49 Q HN 0.586 nan 8.270 nan 0.000 0.433 50 V N 0.228 120.122 119.914 -0.034 0.000 3.156 50 V HA 0.608 4.729 4.120 0.000 0.000 0.310 50 V C -0.938 175.185 176.094 0.049 0.000 1.234 50 V CA -0.988 61.332 62.300 0.033 0.000 1.065 50 V CB 1.729 33.600 31.823 0.081 0.000 1.088 50 V HN 0.956 nan 8.190 nan 0.000 0.451 51 D N -0.627 119.777 120.400 0.006 0.000 2.432 51 D HA 0.254 4.894 4.640 0.000 0.000 0.258 51 D C 1.027 177.133 176.300 -0.324 0.000 1.146 51 D CA -0.050 53.923 54.000 -0.045 0.000 1.015 51 D CB 0.995 41.774 40.800 -0.036 0.000 1.107 51 D HN 0.785 nan 8.370 nan 0.000 0.529 52 Q N -0.527 118.931 119.800 -0.570 0.000 2.077 52 Q HA -0.325 4.015 4.340 0.000 0.000 0.206 52 Q C 1.782 177.564 176.000 -0.363 0.000 0.989 52 Q CA 2.063 57.316 55.803 -0.917 0.000 0.853 52 Q CB -0.065 28.380 28.738 -0.489 0.000 0.907 52 Q HN 0.716 nan 8.270 nan 0.000 0.418 53 E N -0.289 119.799 120.200 -0.186 0.000 2.058 53 E HA -0.262 4.089 4.350 0.000 0.000 0.194 53 E C 2.022 178.586 176.600 -0.061 0.000 0.997 53 E CA 1.613 57.959 56.400 -0.091 0.000 0.801 53 E CB -0.004 29.660 29.700 -0.061 0.000 0.746 53 E HN 0.524 nan 8.360 nan 0.000 0.450 54 Q N -0.530 119.239 119.800 -0.051 0.000 2.119 54 Q HA -0.145 4.195 4.340 0.000 0.000 0.201 54 Q C 2.003 178.011 176.000 0.013 0.000 0.972 54 Q CA 1.295 57.089 55.803 -0.015 0.000 0.847 54 Q CB -0.243 28.497 28.738 0.002 0.000 0.903 54 Q HN 0.320 nan 8.270 nan 0.000 0.433 55 F N 2.056 121.911 119.950 -0.159 0.000 2.075 55 F HA -0.222 4.305 4.527 0.000 0.000 0.297 55 F C 2.260 178.025 175.800 -0.058 0.000 1.113 55 F CA 1.724 59.661 58.000 -0.105 0.000 1.218 55 F CB -0.070 38.774 39.000 -0.260 0.000 0.984 55 F HN -0.160 nan 8.300 nan 0.000 0.472 56 K N 0.028 120.407 120.400 -0.035 0.000 2.063 56 K HA -0.185 4.135 4.320 0.000 0.000 0.208 56 K C 2.010 178.538 176.600 -0.120 0.000 1.048 56 K CA 1.832 58.066 56.287 -0.088 0.000 0.928 56 K CB -0.389 32.108 32.500 -0.004 0.000 0.713 56 K HN 0.425 nan 8.250 nan 0.000 0.442 57 S N -0.703 114.948 115.700 -0.082 0.000 2.593 57 S HA 0.018 4.488 4.470 0.000 0.000 0.217 57 S C 0.784 175.340 174.600 -0.073 0.000 0.966 57 S CA 0.256 58.417 58.200 -0.066 0.000 0.914 57 S CB -0.539 62.636 63.200 -0.041 0.000 0.776 57 S HN 0.424 nan 8.310 nan 0.000 0.523 58 c N 2.064 120.601 118.600 -0.105 0.000 4.454 58 c HA -0.146 4.424 4.570 0.000 0.000 0.298 58 c C 0.356 174.425 174.090 -0.034 0.000 1.384 58 c CA 0.410 56.689 56.329 -0.083 0.000 2.002 58 c CB -3.080 39.382 42.510 -0.079 0.000 1.249 58 c HN 0.862 nan 8.230 nan 0.000 0.783 59 N N 0.604 119.291 118.700 -0.022 0.000 2.408 59 N HA 0.408 5.148 4.740 0.000 0.000 0.257 59 N C 0.667 176.182 175.510 0.008 0.000 1.064 59 N CA 0.509 53.553 53.050 -0.009 0.000 0.952 59 N CB 1.036 39.516 38.487 -0.012 0.000 1.093 59 N HN 0.556 nan 8.380 nan 0.000 0.490 60 S N 0.990 116.695 115.700 0.009 0.000 2.602 60 S HA 0.132 4.602 4.470 0.000 0.000 0.240 60 S C 1.027 175.632 174.600 0.008 0.000 0.992 60 S CA -0.456 57.755 58.200 0.019 0.000 0.971 60 S CB 0.008 63.222 63.200 0.023 0.000 0.855 60 S HN 0.344 nan 8.310 nan 0.000 0.481 61 S N 2.400 118.101 115.700 0.001 0.000 2.423 61 S HA 0.045 4.515 4.470 0.000 0.000 0.231 61 S C 0.883 175.481 174.600 -0.003 0.000 1.014 61 S CA 0.929 59.127 58.200 -0.003 0.000 0.965 61 S CB -0.109 63.088 63.200 -0.006 0.000 0.785 61 S HN 0.809 nan 8.310 nan 0.000 0.495 62 S N 1.283 116.982 115.700 -0.001 0.000 2.317 62 S HA 0.341 4.811 4.470 0.000 0.000 0.144 62 S C -2.868 171.732 174.600 -0.000 0.000 1.660 62 S CA -1.272 56.926 58.200 -0.003 0.000 1.273 62 S CB 0.828 64.026 63.200 -0.005 0.000 1.330 62 S HN 0.125 nan 8.310 nan 0.000 0.395 63 P HA 0.341 nan 4.420 nan 0.000 0.271 63 P C 0.849 178.144 177.300 -0.009 0.000 1.218 63 P CA -0.355 62.747 63.100 0.003 0.000 0.780 63 P CB 1.191 32.894 31.700 0.005 0.000 0.901 64 A N 2.279 125.097 122.820 -0.003 0.000 2.016 64 A HA 0.375 4.695 4.320 0.000 0.000 0.217 64 A C 1.058 178.623 177.584 -0.031 0.000 1.162 64 A CA 1.412 53.446 52.037 -0.006 0.000 0.662 64 A CB -0.477 18.530 19.000 0.013 0.000 0.812 64 A HN 0.821 nan 8.150 nan 0.000 0.450 65 A N -1.537 121.254 122.820 -0.048 0.000 2.594 65 A HA 0.603 4.923 4.320 0.000 0.000 0.296 65 A C -0.570 176.885 177.584 -0.216 0.000 1.061 65 A CA 0.281 52.214 52.037 -0.173 0.000 0.689 65 A CB 0.694 19.574 19.000 -0.200 0.000 1.280 65 A HN 0.747 nan 8.150 nan 0.000 0.406 66 S N 0.814 116.296 115.700 -0.363 0.000 2.605 66 S HA 0.742 5.212 4.470 0.000 0.000 0.308 66 S C -1.616 172.763 174.600 -0.369 0.000 1.113 66 S CA -0.271 57.789 58.200 -0.234 0.000 1.049 66 S CB 0.220 63.356 63.200 -0.106 0.000 1.001 66 S HN 0.531 nan 8.310 nan 0.000 0.480 67 Y N 2.144 122.440 120.300 -0.007 0.000 2.377 67 Y HA 0.498 5.048 4.550 0.000 0.000 0.339 67 Y C 1.393 177.346 175.900 0.088 0.000 1.011 67 Y CA -0.715 57.394 58.100 0.015 0.000 1.093 67 Y CB 2.195 40.635 38.460 -0.035 0.000 1.201 67 Y HN 0.717 nan 8.280 nan 0.000 0.455 68 T N -3.895 110.812 114.554 0.255 0.000 3.475 68 T HA 0.053 4.403 4.350 0.000 0.000 0.310 68 T C 0.970 175.792 174.700 0.203 0.000 0.963 68 T CA 0.185 62.447 62.100 0.269 0.000 0.985 68 T CB -0.432 68.523 68.868 0.145 0.000 1.198 68 T HN 0.573 nan 8.240 nan 0.000 0.508 69 S N 0.924 116.721 115.700 0.161 0.000 2.461 69 S HA 0.385 4.855 4.470 0.000 0.000 0.228 69 S C 2.222 176.720 174.600 -0.171 0.000 1.005 69 S CA 0.968 59.176 58.200 0.014 0.000 0.942 69 S CB -0.695 62.519 63.200 0.024 0.000 0.776 69 S HN 1.575 nan 8.310 nan 0.000 0.514 70 G N 0.536 109.038 108.800 -0.497 0.000 2.199 70 G HA2 -0.035 3.926 3.960 0.000 0.000 0.254 70 G HA3 -0.035 3.926 3.960 0.000 0.000 0.254 70 G C 0.318 174.790 174.900 -0.713 0.000 0.982 70 G CA -0.207 44.208 45.100 -1.141 0.000 0.632 70 G HN 1.752 nan 8.290 nan 0.000 0.529 71 A N 0.642 123.267 122.820 -0.324 0.000 3.455 71 A HA 0.528 4.848 4.320 0.000 0.000 0.225 71 A C -0.457 177.100 177.584 -0.044 0.000 1.052 71 A CA -0.051 51.902 52.037 -0.139 0.000 1.005 71 A CB 0.415 19.349 19.000 -0.110 0.000 1.318 71 A HN 0.174 nan 8.150 nan 0.000 0.639 72 D N 1.418 121.832 120.400 0.023 0.000 2.383 72 D HA 0.192 4.832 4.640 0.000 0.000 0.252 72 D C 0.038 176.311 176.300 -0.045 0.000 1.166 72 D CA 0.712 54.713 54.000 0.002 0.000 0.879 72 D CB 1.610 42.378 40.800 -0.054 0.000 1.164 72 D HN 0.245 nan 8.370 nan 0.000 0.462 73 S N 2.996 118.659 115.700 -0.062 0.000 2.434 73 S HA 0.392 4.862 4.470 0.000 0.000 0.318 73 S C -0.231 174.300 174.600 -0.115 0.000 1.062 73 S CA -0.784 57.376 58.200 -0.065 0.000 1.116 73 S CB -0.258 62.924 63.200 -0.029 0.000 0.977 73 S HN 0.273 nan 8.310 nan 0.000 0.480 74 I N 7.805 128.269 120.570 -0.177 0.000 2.330 74 I HA 0.383 4.554 4.170 0.000 0.000 0.289 74 I C -1.983 174.062 176.117 -0.121 0.000 1.001 74 I CA -2.479 58.685 61.300 -0.227 0.000 1.193 74 I CB 1.849 39.590 38.000 -0.433 0.000 1.345 74 I HN 0.441 nan 8.210 nan 0.000 0.461 75 P HA 0.178 nan 4.420 nan 0.000 0.275 75 P C -0.909 176.337 177.300 -0.089 0.000 1.228 75 P CA -0.218 62.854 63.100 -0.046 0.000 0.786 75 P CB 1.241 32.929 31.700 -0.020 0.000 0.927 76 L N 3.367 124.548 121.223 -0.070 0.000 2.435 76 L HA 0.327 4.668 4.340 0.000 0.000 0.253 76 L C 1.278 178.114 176.870 -0.056 0.000 1.087 76 L CA -0.206 54.561 54.840 -0.122 0.000 0.950 76 L CB 0.633 42.655 42.059 -0.062 0.000 1.304 76 L HN 0.266 nan 8.230 nan 0.000 0.453 77 K N 1.280 121.634 120.400 -0.077 0.000 2.374 77 K HA 0.246 4.567 4.320 0.000 0.000 0.196 77 K C 0.163 176.772 176.600 0.014 0.000 1.023 77 K CA 0.137 56.415 56.287 -0.015 0.000 1.103 77 K CB 0.563 33.056 32.500 -0.012 0.000 0.848 77 K HN 0.426 nan 8.250 nan 0.000 0.528 78 R N 1.302 121.810 120.500 0.014 0.000 2.628 78 R HA 0.289 4.630 4.340 0.000 0.000 0.288 78 R C -2.783 173.677 176.300 0.266 0.000 0.980 78 R CA -2.010 54.167 56.100 0.129 0.000 0.891 78 R CB 1.756 32.160 30.300 0.173 0.000 1.188 78 R HN -0.081 nan 8.270 nan 0.000 0.450 79 P HA 0.299 nan 4.420 nan 0.000 0.274 79 P C 0.001 177.415 177.300 0.189 0.000 1.237 79 P CA 0.183 63.406 63.100 0.205 0.000 0.793 79 P CB 1.242 33.009 31.700 0.111 0.000 0.977 80 G N 0.107 108.937 108.800 0.050 0.000 2.331 80 G HA2 0.081 4.041 3.960 0.000 0.000 0.402 80 G HA3 0.081 4.041 3.960 0.000 0.000 0.402 80 G C -1.401 173.161 174.900 -0.563 0.000 1.275 80 G CA -0.739 44.198 45.100 -0.271 0.000 1.003 80 G HN 0.570 nan 8.290 nan 0.000 0.500 81 T N 0.867 114.926 114.554 -0.824 0.000 2.771 81 T HA 0.704 5.054 4.350 0.000 0.000 0.281 81 T C -0.824 173.069 174.700 -1.344 0.000 0.982 81 T CA 0.053 61.647 62.100 -0.842 0.000 0.978 81 T CB 0.755 69.299 68.868 -0.541 0.000 0.930 81 T HN 0.478 nan 8.240 nan 0.000 0.447 82 F N 1.591 121.151 119.950 -0.650 0.000 2.561 82 F HA 0.657 5.184 4.527 0.000 0.000 0.321 82 F C -0.691 174.485 175.800 -1.041 0.000 1.065 82 F CA -1.263 56.324 58.000 -0.689 0.000 0.934 82 F CB 1.494 40.290 39.000 -0.340 0.000 1.215 82 F HN 0.455 nan 8.300 nan 0.000 0.471 83 Y N 0.958 120.977 120.300 -0.468 0.000 2.409 83 Y HA 0.695 5.245 4.550 0.000 0.000 0.343 83 Y C -1.100 174.436 175.900 -0.608 0.000 0.973 83 Y CA -1.421 56.366 58.100 -0.522 0.000 1.064 83 Y CB 1.598 39.751 38.460 -0.512 0.000 1.207 83 Y HN 0.337 nan 8.280 nan 0.000 0.452 84 F N 3.364 123.492 119.950 0.296 0.000 2.588 84 F HA 0.792 5.319 4.527 0.000 0.000 0.310 84 F C -0.910 175.169 175.800 0.465 0.000 1.082 84 F CA -1.109 57.040 58.000 0.249 0.000 0.929 84 F CB 2.036 41.039 39.000 0.005 0.000 1.254 84 F HN 0.297 nan 8.300 nan 0.000 0.455 85 L N 0.047 121.604 121.223 0.556 0.000 2.671 85 L HA 0.740 5.080 4.340 0.000 0.000 0.259 85 L C -1.320 175.824 176.870 0.457 0.000 1.021 85 L CA -0.977 54.185 54.840 0.537 0.000 0.871 85 L CB 1.206 43.453 42.059 0.312 0.000 1.472 85 L HN 0.732 nan 8.230 nan 0.000 0.410 86 C N 0.948 120.431 119.300 0.305 0.000 2.347 86 C HA 0.718 5.179 4.460 0.000 0.000 0.353 86 C C 1.665 176.723 174.990 0.113 0.000 1.273 86 C CA 0.513 59.655 59.018 0.207 0.000 1.861 86 C CB 0.092 27.857 27.740 0.043 0.000 2.420 86 C HN 1.089 nan 8.230 nan 0.000 0.542 87 G N 6.010 114.861 108.800 0.086 0.000 2.920 87 G HA2 0.108 4.068 3.960 0.000 0.000 0.208 87 G HA3 0.108 4.068 3.960 0.000 0.000 0.208 87 G C 0.685 175.562 174.900 -0.039 0.000 1.159 87 G CA 0.051 45.169 45.100 0.029 0.000 0.784 87 G HN 0.735 nan 8.290 nan 0.000 0.535 88 I N 1.598 122.108 120.570 -0.100 0.000 2.752 88 I HA 0.087 4.257 4.170 0.000 0.000 0.289 88 I C -1.977 173.954 176.117 -0.310 0.000 1.197 88 I CA -2.859 58.265 61.300 -0.293 0.000 1.432 88 I CB 0.306 37.924 38.000 -0.637 0.000 1.359 88 I HN -0.086 nan 8.210 nan 0.000 0.571 89 P HA -0.022 nan 4.420 nan 0.000 0.255 89 P C 0.941 178.190 177.300 -0.085 0.000 1.151 89 P CA 1.206 64.233 63.100 -0.123 0.000 0.767 89 P CB 0.146 31.790 31.700 -0.093 0.000 0.736 90 G N 2.357 111.148 108.800 -0.015 0.000 2.245 90 G HA2 -0.366 3.594 3.960 0.000 0.000 0.264 90 G HA3 -0.366 3.594 3.960 0.000 0.000 0.264 90 G C 1.131 176.113 174.900 0.137 0.000 0.985 90 G CA 0.465 45.594 45.100 0.049 0.000 0.625 90 G HN 0.650 nan 8.290 nan 0.000 0.536 91 H N -0.805 118.249 119.070 -0.025 0.000 2.353 91 H HA -0.093 4.463 4.556 0.000 0.000 0.300 91 H C 2.898 178.180 175.328 -0.076 0.000 1.090 91 H CA 1.325 57.349 56.048 -0.041 0.000 1.327 91 H CB -0.075 29.672 29.762 -0.025 0.000 1.383 91 H HN 0.563 nan 8.280 nan 0.000 0.508 92 c N 1.412 120.051 118.600 0.065 0.000 2.429 92 c HA -0.153 4.418 4.570 0.000 0.000 0.277 92 c C 2.524 176.598 174.090 -0.027 0.000 1.262 92 c CA 1.270 57.593 56.329 -0.010 0.000 1.733 92 c CB -0.660 41.842 42.510 -0.013 0.000 2.010 92 c HN 0.524 nan 8.230 nan 0.000 0.483 93 Q N 0.447 120.242 119.800 -0.009 0.000 2.291 93 Q HA 0.077 4.417 4.340 0.000 0.000 0.205 93 Q C 1.844 177.841 176.000 -0.005 0.000 0.970 93 Q CA 1.072 56.866 55.803 -0.015 0.000 0.876 93 Q CB -0.250 28.484 28.738 -0.007 0.000 0.935 93 Q HN 0.669 nan 8.270 nan 0.000 0.455 94 L N -1.311 119.914 121.223 0.004 0.000 2.599 94 L HA 0.165 4.505 4.340 0.000 0.000 0.230 94 L C 0.894 177.767 176.870 0.004 0.000 1.141 94 L CA 0.532 55.370 54.840 -0.003 0.000 0.877 94 L CB -0.063 41.982 42.059 -0.022 0.000 1.009 94 L HN 0.483 nan 8.230 nan 0.000 0.447 95 G N -0.224 108.582 108.800 0.010 0.000 2.184 95 G HA2 -0.280 3.680 3.960 0.000 0.000 0.206 95 G HA3 -0.280 3.680 3.960 0.000 0.000 0.206 95 G C 0.337 175.295 174.900 0.097 0.000 0.995 95 G CA -0.293 44.848 45.100 0.067 0.000 0.651 95 G HN 0.368 nan 8.290 nan 0.000 0.511 96 Q N 1.004 120.755 119.800 -0.081 0.000 2.837 96 Q HA 0.454 4.794 4.340 0.000 0.000 0.235 96 Q C 0.232 176.041 176.000 -0.318 0.000 1.348 96 Q CA 0.275 55.819 55.803 -0.432 0.000 0.990 96 Q CB -0.360 27.978 28.738 -0.667 0.000 1.570 96 Q HN 0.683 nan 8.270 nan 0.000 0.575 97 K N -0.801 119.618 120.400 0.032 0.000 2.568 97 K HA 0.659 4.980 4.320 0.000 0.000 0.273 97 K C -1.807 175.199 176.600 0.678 0.000 0.951 97 K CA -1.020 55.532 56.287 0.442 0.000 0.854 97 K CB 1.860 34.452 32.500 0.153 0.000 1.424 97 K HN 0.058 nan 8.250 nan 0.000 0.427 98 V N 0.824 121.271 119.914 0.888 0.000 2.777 98 V HA 0.343 4.464 4.120 0.000 0.000 0.306 98 V C -1.538 174.848 176.094 0.488 0.000 1.112 98 V CA -0.375 62.351 62.300 0.711 0.000 0.917 98 V CB 1.854 34.022 31.823 0.576 0.000 1.018 98 V HN 0.932 nan 8.190 nan 0.000 0.426 99 E N 6.544 126.905 120.200 0.268 0.000 2.174 99 E HA 0.493 4.843 4.350 0.000 0.000 0.282 99 E C -1.271 175.291 176.600 -0.063 0.000 0.992 99 E CA -0.666 55.636 56.400 -0.162 0.000 0.803 99 E CB 1.221 30.819 29.700 -0.170 0.000 1.090 99 E HN 0.592 nan 8.360 nan 0.000 0.396 100 I N 4.664 125.118 120.570 -0.193 0.000 2.410 100 I HA 0.253 4.423 4.170 0.000 0.000 0.286 100 I C -0.487 175.497 176.117 -0.220 0.000 1.009 100 I CA -0.759 60.378 61.300 -0.272 0.000 1.111 100 I CB 1.387 39.194 38.000 -0.321 0.000 1.262 100 I HN 0.501 nan 8.210 nan 0.000 0.443 101 K N 5.503 125.831 120.400 -0.120 0.000 2.281 101 K HA 0.559 4.879 4.320 0.000 0.000 0.272 101 K C -0.582 176.081 176.600 0.105 0.000 1.048 101 K CA -0.531 55.739 56.287 -0.028 0.000 0.898 101 K CB 2.011 34.520 32.500 0.014 0.000 1.128 101 K HN 0.279 nan 8.250 nan 0.000 0.460 102 V N 2.943 122.940 119.914 0.139 0.000 2.481 102 V HA 0.141 4.261 4.120 0.000 0.000 0.286 102 V C 0.204 176.420 176.094 0.204 0.000 1.042 102 V CA -0.249 62.184 62.300 0.222 0.000 0.928 102 V CB 1.000 33.001 31.823 0.296 0.000 0.986 102 V HN 1.011 nan 8.190 nan 0.000 0.462 103 D N 0.000 120.555 120.400 0.258 0.000 6.856 103 D HA 0.000 4.640 4.640 0.000 0.000 0.175 103 D CA 0.000 54.143 54.000 0.238 0.000 0.868 103 D CB 0.000 40.884 40.800 0.139 0.000 0.688 103 D HN 0.000 nan 8.370 nan 0.000 0.683