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 3phn_1_A DATA FIRST_RESID 2 DATA SEQUENCE DWLTFQKKHI TNTRDVDcDN IMSTNLFHcK DKNTFIYSRP EPVKAIcKGI DATA SEQUENCE IASKNVLTTS EFYLSDcNVT SRPcKYKLKK STNKFcVTcE NQAPVHFVGV DATA SEQUENCE GSc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.415 176.300 0.192 0.000 2.045 2 D CA 0.000 54.044 54.000 0.073 0.000 0.868 2 D CB 0.000 40.845 40.800 0.076 0.000 0.688 3 W N 0.379 121.687 121.300 0.014 0.000 2.381 3 W HA -0.110 4.522 4.660 -0.046 0.000 0.301 3 W C 1.286 177.876 176.519 0.117 0.000 1.205 3 W CA 0.579 57.955 57.345 0.050 0.000 1.285 3 W CB -0.016 29.445 29.460 0.002 0.000 1.133 3 W HN 0.384 nan 8.180 nan 0.000 0.521 4 L N 1.539 122.718 121.223 -0.073 0.000 2.012 4 L HA -0.226 3.852 4.340 -0.437 0.000 0.210 4 L C 2.495 179.276 176.870 -0.149 0.000 1.073 4 L CA 2.843 57.560 54.840 -0.204 0.000 0.748 4 L CB -1.085 40.925 42.059 -0.082 0.000 0.891 4 L HN -0.178 nan 8.230 nan 0.000 0.431 5 T N -0.978 113.550 114.554 -0.044 0.000 2.821 5 T HA -0.185 3.903 4.350 -0.437 0.000 0.267 5 T C 1.635 176.326 174.700 -0.014 0.000 1.046 5 T CA 1.499 63.573 62.100 -0.043 0.000 1.139 5 T CB -0.529 68.328 68.868 -0.019 0.000 0.871 5 T HN 0.371 nan 8.240 nan 0.000 0.454 6 F N 1.950 121.871 119.950 -0.048 0.000 2.126 6 F HA -0.168 4.139 4.527 -0.367 0.000 0.299 6 F C 2.505 178.283 175.800 -0.038 0.000 1.096 6 F CA 1.389 59.427 58.000 0.063 0.000 1.255 6 F CB -0.258 38.865 39.000 0.205 0.000 0.997 6 F HN 0.124 nan 8.300 nan 0.000 0.479 7 Q N 0.109 119.860 119.800 -0.082 0.000 2.084 7 Q HA -0.256 3.822 4.340 -0.437 0.000 0.202 7 Q C 2.287 178.190 176.000 -0.162 0.000 0.978 7 Q CA 1.914 57.578 55.803 -0.231 0.000 0.844 7 Q CB -0.308 28.137 28.738 -0.488 0.000 0.898 7 Q HN 0.415 nan 8.270 nan 0.000 0.426 8 K N 0.916 121.222 120.400 -0.157 0.000 2.057 8 K HA -0.145 3.913 4.320 -0.437 0.000 0.207 8 K C 1.908 178.455 176.600 -0.088 0.000 1.049 8 K CA 1.105 57.327 56.287 -0.108 0.000 0.931 8 K CB 0.140 32.562 32.500 -0.129 0.000 0.714 8 K HN -0.031 nan 8.250 nan 0.000 0.440 9 K N -1.105 119.150 120.400 -0.241 0.000 2.243 9 K HA -0.048 4.010 4.320 -0.437 0.000 0.201 9 K C 0.949 177.102 176.600 -0.744 0.000 1.051 9 K CA 0.835 56.864 56.287 -0.431 0.000 0.970 9 K CB 0.275 32.424 32.500 -0.586 0.000 0.755 9 K HN 0.306 nan 8.250 nan 0.000 0.465 10 H N -1.615 117.195 119.070 -0.433 0.000 3.540 10 H HA 0.265 4.558 4.556 -0.438 0.000 0.259 10 H C -0.368 174.765 175.328 -0.325 0.000 1.197 10 H CA -0.086 55.576 56.048 -0.644 0.000 1.136 10 H CB 1.043 30.139 29.762 -1.110 0.000 1.605 10 H HN -0.031 nan 8.280 nan 0.000 0.657 11 I N 1.385 121.945 120.570 -0.017 0.000 2.433 11 I HA 0.201 4.109 4.170 -0.437 0.000 0.292 11 I C 0.098 176.304 176.117 0.149 0.000 1.001 11 I CA -0.435 60.927 61.300 0.104 0.000 1.119 11 I CB 2.499 40.566 38.000 0.113 0.000 1.289 11 I HN -0.120 nan 8.210 nan 0.000 0.438 12 T N 3.799 118.456 114.554 0.172 0.000 2.856 12 T HA 0.307 4.395 4.350 -0.437 0.000 0.283 12 T C 0.630 175.432 174.700 0.170 0.000 1.008 12 T CA -0.606 61.550 62.100 0.093 0.000 0.997 12 T CB 0.974 69.808 68.868 -0.058 0.000 0.992 12 T HN 0.538 nan 8.240 nan 0.000 0.454 13 N N 2.360 121.124 118.700 0.107 0.000 2.398 13 N HA 0.059 4.537 4.740 -0.437 0.000 0.188 13 N C 0.137 175.781 175.510 0.224 0.000 1.122 13 N CA 0.252 53.395 53.050 0.155 0.000 0.866 13 N CB 0.644 39.175 38.487 0.073 0.000 0.970 13 N HN 0.541 nan 8.380 nan 0.000 0.462 14 T N -0.519 114.094 114.554 0.098 0.000 2.916 14 T HA 0.308 4.396 4.350 -0.437 0.000 0.298 14 T C 0.760 175.261 174.700 -0.332 0.000 1.031 14 T CA -0.578 61.472 62.100 -0.084 0.000 0.993 14 T CB 2.341 71.139 68.868 -0.116 0.000 1.045 14 T HN -0.152 nan 8.240 nan 0.000 0.454 15 R N 2.197 122.250 120.500 -0.745 0.000 2.092 15 R HA 0.071 4.149 4.340 -0.437 0.000 0.231 15 R C 0.299 176.366 176.300 -0.388 0.000 1.119 15 R CA 1.379 57.032 56.100 -0.745 0.000 0.970 15 R CB -0.022 29.716 30.300 -0.936 0.000 0.864 15 R HN 0.546 nan 8.270 nan 0.000 0.440 16 D N 1.169 121.374 120.400 -0.324 0.000 2.713 16 D HA 0.058 4.436 4.640 -0.437 0.000 0.229 16 D C -0.653 175.499 176.300 -0.247 0.000 1.136 16 D CA -0.033 53.824 54.000 -0.238 0.000 1.010 16 D CB 0.256 40.943 40.800 -0.190 0.000 1.084 16 D HN -0.072 nan 8.370 nan 0.000 0.495 17 V N 1.500 121.228 119.914 -0.309 0.000 2.644 17 V HA -0.137 3.721 4.120 -0.437 0.000 0.305 17 V C 1.126 177.027 176.094 -0.321 0.000 1.053 17 V CA 0.251 62.300 62.300 -0.418 0.000 1.186 17 V CB 0.660 32.084 31.823 -0.666 0.000 0.895 17 V HN 0.277 nan 8.190 nan 0.000 0.490 18 D N 3.885 124.109 120.400 -0.294 0.000 2.551 18 D HA 0.129 4.507 4.640 -0.437 0.000 0.223 18 D C 1.038 177.205 176.300 -0.221 0.000 1.144 18 D CA -0.094 53.784 54.000 -0.204 0.000 1.025 18 D CB 0.198 40.905 40.800 -0.156 0.000 1.085 18 D HN 0.665 nan 8.370 nan 0.000 0.506 19 c N 1.384 119.848 118.600 -0.226 0.000 2.398 19 c HA -0.160 4.148 4.570 -0.437 0.000 0.276 19 c C 1.995 175.955 174.090 -0.216 0.000 1.222 19 c CA 0.450 56.596 56.329 -0.304 0.000 1.746 19 c CB -0.340 42.022 42.510 -0.246 0.000 2.039 19 c HN 0.558 nan 8.230 nan 0.000 0.470 20 D N 0.227 120.618 120.400 -0.015 0.000 2.310 20 D HA -0.066 4.312 4.640 -0.437 0.000 0.212 20 D C 1.987 178.304 176.300 0.029 0.000 0.965 20 D CA 0.731 54.795 54.000 0.108 0.000 0.879 20 D CB -0.469 40.387 40.800 0.094 0.000 0.921 20 D HN 0.487 nan 8.370 nan 0.000 0.510 21 N N 0.539 119.214 118.700 -0.042 0.000 2.244 21 N HA -0.005 4.473 4.740 -0.437 0.000 0.189 21 N C 1.821 177.301 175.510 -0.050 0.000 1.047 21 N CA 0.232 53.259 53.050 -0.039 0.000 0.870 21 N CB -0.236 38.215 38.487 -0.061 0.000 1.041 21 N HN 0.143 nan 8.380 nan 0.000 0.448 22 I N 0.912 121.411 120.570 -0.118 0.000 2.286 22 I HA -0.201 3.707 4.170 -0.437 0.000 0.248 22 I C 1.727 177.816 176.117 -0.048 0.000 1.115 22 I CA 0.989 62.235 61.300 -0.090 0.000 1.392 22 I CB 0.036 37.914 38.000 -0.202 0.000 1.065 22 I HN 0.147 nan 8.210 nan 0.000 0.418 23 M N -0.570 118.891 119.600 -0.232 0.000 2.460 23 M HA -0.124 4.094 4.480 -0.437 0.000 0.263 23 M C 2.313 178.640 176.300 0.046 0.000 1.071 23 M CA 1.031 56.178 55.300 -0.255 0.000 1.096 23 M CB -1.241 30.897 32.600 -0.769 0.000 1.408 23 M HN 0.220 nan 8.290 nan 0.000 0.463 24 S N 0.342 116.088 115.700 0.076 0.000 2.528 24 S HA -0.013 4.195 4.470 -0.437 0.000 0.219 24 S C 1.065 175.733 174.600 0.114 0.000 0.985 24 S CA 0.368 58.635 58.200 0.112 0.000 0.914 24 S CB -0.143 63.110 63.200 0.089 0.000 0.776 24 S HN 0.632 nan 8.310 nan 0.000 0.526 25 T N 0.327 114.960 114.554 0.131 0.000 2.766 25 T HA 0.248 4.336 4.350 -0.437 0.000 0.295 25 T C 1.030 175.792 174.700 0.104 0.000 1.024 25 T CA -0.470 61.694 62.100 0.106 0.000 1.018 25 T CB 0.258 69.191 68.868 0.109 0.000 1.002 25 T HN 0.074 nan 8.240 nan 0.000 0.532 26 N N -0.049 118.684 118.700 0.054 0.000 2.149 26 N HA -0.085 4.393 4.740 -0.437 0.000 0.188 26 N C 1.588 177.115 175.510 0.027 0.000 1.019 26 N CA 0.656 53.736 53.050 0.050 0.000 0.857 26 N CB -0.864 37.624 38.487 0.002 0.000 0.997 26 N HN 0.541 nan 8.380 nan 0.000 0.426 27 L N -0.538 120.606 121.223 -0.132 0.000 2.079 27 L HA -0.075 4.003 4.340 -0.437 0.000 0.210 27 L C 1.107 177.637 176.870 -0.566 0.000 1.081 27 L CA 1.705 56.282 54.840 -0.437 0.000 0.752 27 L CB -0.346 41.243 42.059 -0.784 0.000 0.896 27 L HN 0.069 nan 8.230 nan 0.000 0.433 28 F N -1.648 118.264 119.950 -0.063 0.000 2.712 28 F HA 0.168 4.431 4.527 -0.440 0.000 0.297 28 F C 0.764 176.222 175.800 -0.571 0.000 1.114 28 F CA 0.131 57.963 58.000 -0.280 0.000 1.305 28 F CB -0.627 38.240 39.000 -0.222 0.000 1.086 28 F HN 0.391 nan 8.300 nan 0.000 0.599 29 H N -2.313 116.844 119.070 0.145 0.000 2.557 29 H HA -0.283 4.010 4.556 -0.437 0.000 0.319 29 H C 0.582 175.988 175.328 0.129 0.000 1.102 29 H CA -0.447 55.660 56.048 0.099 0.000 1.126 29 H CB -2.853 26.937 29.762 0.047 0.000 1.498 29 H HN 0.291 nan 8.280 nan 0.000 0.411 30 c N -1.399 117.260 118.600 0.097 0.000 4.397 30 c HA -0.260 4.048 4.570 -0.437 0.000 0.291 30 c C 1.461 175.636 174.090 0.143 0.000 1.408 30 c CA 0.951 57.386 56.329 0.178 0.000 1.971 30 c CB -2.442 40.160 42.510 0.153 0.000 1.258 30 c HN 1.069 nan 8.230 nan 0.000 0.795 31 K N 0.424 120.830 120.400 0.010 0.000 2.187 31 K HA 0.278 4.336 4.320 -0.437 0.000 0.247 31 K C 0.640 177.327 176.600 0.145 0.000 1.019 31 K CA 0.293 56.590 56.287 0.018 0.000 0.893 31 K CB 0.673 33.108 32.500 -0.109 0.000 1.025 31 K HN 0.108 nan 8.250 nan 0.000 0.500 32 D N 0.188 120.651 120.400 0.106 0.000 2.269 32 D HA -0.056 4.322 4.640 -0.437 0.000 0.208 32 D C -0.282 176.120 176.300 0.170 0.000 0.963 32 D CA 1.383 55.457 54.000 0.123 0.000 0.864 32 D CB 0.066 40.905 40.800 0.064 0.000 0.936 32 D HN 0.582 nan 8.370 nan 0.000 0.505 33 K N -1.177 119.281 120.400 0.096 0.000 2.575 33 K HA 0.585 4.643 4.320 -0.437 0.000 0.279 33 K C -1.569 174.975 176.600 -0.093 0.000 0.969 33 K CA -1.010 55.297 56.287 0.032 0.000 0.868 33 K CB 1.488 34.007 32.500 0.032 0.000 1.457 33 K HN -0.175 nan 8.250 nan 0.000 0.426 34 N N -0.357 118.218 118.700 -0.208 0.000 2.452 34 N HA 0.351 4.829 4.740 -0.437 0.000 0.277 34 N C -1.876 173.334 175.510 -0.501 0.000 1.078 34 N CA -0.440 52.355 53.050 -0.425 0.000 0.947 34 N CB 2.302 40.331 38.487 -0.763 0.000 1.655 34 N HN 0.698 nan 8.380 nan 0.000 0.490 35 T N 3.140 117.350 114.554 -0.573 0.000 2.743 35 T HA 0.456 4.545 4.350 -0.437 0.000 0.293 35 T C -0.738 173.491 174.700 -0.784 0.000 0.945 35 T CA 0.078 61.821 62.100 -0.595 0.000 1.030 35 T CB -0.138 68.319 68.868 -0.685 0.000 0.912 35 T HN 0.235 nan 8.240 nan 0.000 0.483 36 F N 2.166 121.910 119.950 -0.342 0.000 2.480 36 F HA 0.591 4.855 4.527 -0.438 0.000 0.329 36 F C 0.309 176.007 175.800 -0.171 0.000 1.091 36 F CA -1.346 56.491 58.000 -0.272 0.000 0.972 36 F CB 1.103 39.974 39.000 -0.214 0.000 1.150 36 F HN 0.357 nan 8.300 nan 0.000 0.467 37 I N 3.038 123.637 120.570 0.047 0.000 2.321 37 I HA 0.131 4.039 4.170 -0.437 0.000 0.291 37 I C -1.060 175.225 176.117 0.279 0.000 0.998 37 I CA -0.865 60.498 61.300 0.105 0.000 1.227 37 I CB 0.870 38.834 38.000 -0.060 0.000 1.368 37 I HN 0.470 nan 8.210 nan 0.000 0.466 38 Y N 7.428 127.868 120.300 0.233 0.000 2.595 38 Y HA 0.577 4.868 4.550 -0.432 0.000 0.347 38 Y C -0.062 176.017 175.900 0.298 0.000 1.025 38 Y CA -0.181 58.042 58.100 0.205 0.000 1.295 38 Y CB 0.396 38.944 38.460 0.146 0.000 1.147 38 Y HN 0.604 nan 8.280 nan 0.000 0.515 39 S N 5.861 121.582 115.700 0.036 0.000 2.578 39 S HA 0.489 4.697 4.470 -0.437 0.000 0.272 39 S C -1.147 173.496 174.600 0.071 0.000 1.145 39 S CA -1.177 57.042 58.200 0.032 0.000 0.835 39 S CB 0.840 64.224 63.200 0.307 0.000 1.104 39 S HN 0.913 nan 8.310 nan 0.000 0.458 40 R N 2.004 122.541 120.500 0.062 0.000 2.679 40 R HA 0.398 4.476 4.340 -0.437 0.000 0.269 40 R C -2.115 174.304 176.300 0.198 0.000 1.076 40 R CA -0.899 55.267 56.100 0.109 0.000 1.160 40 R CB -0.516 29.835 30.300 0.084 0.000 1.054 40 R HN 0.299 nan 8.270 nan 0.000 0.507 41 P HA -0.196 nan 4.420 nan 0.000 0.217 41 P C 0.944 178.504 177.300 0.434 0.000 1.150 41 P CA 1.053 64.380 63.100 0.379 0.000 0.832 41 P CB 0.033 31.928 31.700 0.326 0.000 0.787 42 E N -0.196 120.173 120.200 0.282 0.000 2.072 42 E HA -0.130 3.958 4.350 -0.437 0.000 0.191 42 E C -0.768 175.931 176.600 0.166 0.000 0.985 42 E CA 1.712 58.234 56.400 0.204 0.000 0.801 42 E CB -1.724 28.057 29.700 0.135 0.000 0.750 42 E HN 0.192 nan 8.360 nan 0.000 0.452 43 P HA -0.068 nan 4.420 nan 0.000 0.222 43 P C 1.597 179.084 177.300 0.312 0.000 1.147 43 P CA 0.748 63.984 63.100 0.226 0.000 0.790 43 P CB 0.085 31.922 31.700 0.229 0.000 0.780 44 V N 0.148 120.266 119.914 0.340 0.000 2.407 44 V HA -0.174 3.684 4.120 -0.437 0.000 0.245 44 V C 2.451 178.580 176.094 0.058 0.000 1.041 44 V CA 1.526 63.996 62.300 0.285 0.000 1.040 44 V CB -0.962 31.131 31.823 0.449 0.000 0.671 44 V HN 0.101 nan 8.190 nan 0.000 0.455 45 K N 0.490 120.843 120.400 -0.080 0.000 2.103 45 K HA -0.193 3.865 4.320 -0.437 0.000 0.207 45 K C 2.133 178.542 176.600 -0.319 0.000 1.048 45 K CA 1.533 57.479 56.287 -0.567 0.000 0.930 45 K CB -0.312 31.776 32.500 -0.687 0.000 0.716 45 K HN 0.453 nan 8.250 nan 0.000 0.444 46 A N 1.075 123.820 122.820 -0.124 0.000 2.070 46 A HA -0.121 3.937 4.320 -0.437 0.000 0.220 46 A C 1.897 179.436 177.584 -0.076 0.000 1.159 46 A CA 1.089 53.080 52.037 -0.078 0.000 0.656 46 A CB -0.546 18.452 19.000 -0.004 0.000 0.800 46 A HN 0.337 nan 8.150 nan 0.000 0.453 47 I N -0.859 119.669 120.570 -0.069 0.000 2.315 47 I HA -0.343 3.565 4.170 -0.437 0.000 0.251 47 I C 1.656 177.696 176.117 -0.129 0.000 1.125 47 I CA 1.121 62.367 61.300 -0.090 0.000 1.392 47 I CB -0.277 37.642 38.000 -0.134 0.000 1.065 47 I HN 0.370 nan 8.210 nan 0.000 0.424 48 c N 0.070 118.563 118.600 -0.177 0.000 2.906 48 c HA 0.141 4.449 4.570 -0.437 0.000 0.274 48 c C 1.214 175.214 174.090 -0.151 0.000 1.257 48 c CA -0.752 55.470 56.329 -0.178 0.000 1.695 48 c CB -1.269 41.098 42.510 -0.238 0.000 1.958 48 c HN 0.205 nan 8.230 nan 0.000 0.619 49 K N 1.272 121.592 120.400 -0.134 0.000 2.511 49 K HA 0.333 4.392 4.320 -0.437 0.000 0.280 49 K C 1.256 177.804 176.600 -0.086 0.000 1.008 49 K CA 1.396 57.618 56.287 -0.109 0.000 1.050 49 K CB -0.316 32.133 32.500 -0.085 0.000 0.889 49 K HN 0.528 nan 8.250 nan 0.000 0.484 50 G N 3.530 112.282 108.800 -0.079 0.000 2.199 50 G HA2 -0.266 3.433 3.960 -0.437 0.000 0.254 50 G HA3 -0.266 3.433 3.960 -0.437 0.000 0.254 50 G C 0.140 175.004 174.900 -0.060 0.000 0.982 50 G CA 0.211 45.274 45.100 -0.061 0.000 0.632 50 G HN 0.569 nan 8.290 nan 0.000 0.529 51 I N 2.277 122.804 120.570 -0.072 0.000 2.301 51 I HA 0.278 4.186 4.170 -0.437 0.000 0.292 51 I C 1.379 177.460 176.117 -0.060 0.000 1.046 51 I CA -1.034 60.227 61.300 -0.065 0.000 1.282 51 I CB 0.735 38.690 38.000 -0.074 0.000 1.409 51 I HN -0.079 nan 8.210 nan 0.000 0.484 52 I N 4.558 125.101 120.570 -0.045 0.000 2.594 52 I HA 0.133 4.041 4.170 -0.437 0.000 0.237 52 I C 1.583 177.683 176.117 -0.029 0.000 1.071 52 I CA 0.626 61.903 61.300 -0.037 0.000 1.427 52 I CB -1.000 36.982 38.000 -0.029 0.000 1.218 52 I HN 0.481 nan 8.210 nan 0.000 0.444 53 A N 1.174 123.981 122.820 -0.022 0.000 2.445 53 A HA 0.235 4.293 4.320 -0.437 0.000 0.242 53 A C 0.616 178.192 177.584 -0.014 0.000 1.075 53 A CA -0.032 51.996 52.037 -0.014 0.000 0.777 53 A CB -0.165 18.828 19.000 -0.012 0.000 1.013 53 A HN 0.361 nan 8.150 nan 0.000 0.493 54 S N 1.175 116.873 115.700 -0.003 0.000 2.626 54 S HA 0.216 4.424 4.470 -0.437 0.000 0.303 54 S C 0.142 174.739 174.600 -0.005 0.000 1.256 54 S CA 0.588 58.791 58.200 0.005 0.000 1.069 54 S CB -0.051 63.166 63.200 0.029 0.000 0.807 54 S HN 0.655 nan 8.310 nan 0.000 0.500 55 K N 2.884 123.276 120.400 -0.014 0.000 2.561 55 K HA 0.192 4.250 4.320 -0.437 0.000 0.254 55 K C -1.276 175.305 176.600 -0.031 0.000 0.942 55 K CA -0.454 55.819 56.287 -0.023 0.000 0.818 55 K CB 1.153 33.633 32.500 -0.033 0.000 1.306 55 K HN 0.651 nan 8.250 nan 0.000 0.435 56 N N 2.011 120.693 118.700 -0.031 0.000 2.488 56 N HA 0.253 4.731 4.740 -0.437 0.000 0.274 56 N C -1.194 174.280 175.510 -0.061 0.000 1.111 56 N CA -0.455 52.570 53.050 -0.043 0.000 0.974 56 N CB 1.446 39.911 38.487 -0.038 0.000 1.089 56 N HN 0.072 nan 8.380 nan 0.000 0.465 57 V N 3.194 123.057 119.914 -0.084 0.000 2.531 57 V HA 0.262 4.120 4.120 -0.437 0.000 0.301 57 V C -0.419 175.591 176.094 -0.141 0.000 1.034 57 V CA -0.788 61.449 62.300 -0.104 0.000 0.865 57 V CB 1.788 33.541 31.823 -0.115 0.000 0.995 57 V HN 0.459 nan 8.190 nan 0.000 0.424 58 L N 5.556 126.701 121.223 -0.130 0.000 2.290 58 L HA 0.559 4.637 4.340 -0.437 0.000 0.284 58 L C 0.941 177.693 176.870 -0.196 0.000 1.078 58 L CA 0.536 55.280 54.840 -0.159 0.000 0.815 58 L CB 1.529 43.528 42.059 -0.100 0.000 1.162 58 L HN 0.927 nan 8.230 nan 0.000 0.435 59 T N 0.349 114.710 114.554 -0.322 0.000 2.932 59 T HA 0.087 4.175 4.350 -0.437 0.000 0.312 59 T C 1.268 175.899 174.700 -0.114 0.000 1.071 59 T CA 0.115 62.049 62.100 -0.277 0.000 1.128 59 T CB 0.292 68.902 68.868 -0.430 0.000 0.984 59 T HN 0.813 nan 8.240 nan 0.000 0.549 60 T N -1.245 113.275 114.554 -0.057 0.000 3.043 60 T HA 0.171 4.259 4.350 -0.437 0.000 0.263 60 T C 0.989 175.669 174.700 -0.032 0.000 1.094 60 T CA 0.188 62.263 62.100 -0.042 0.000 1.127 60 T CB -0.258 68.586 68.868 -0.039 0.000 0.905 60 T HN 0.855 nan 8.240 nan 0.000 0.490 61 S N 0.201 115.893 115.700 -0.013 0.000 2.648 61 S HA 0.572 4.780 4.470 -0.437 0.000 0.305 61 S C -0.782 173.816 174.600 -0.004 0.000 1.094 61 S CA -1.129 57.030 58.200 -0.068 0.000 0.983 61 S CB 1.975 65.061 63.200 -0.190 0.000 1.101 61 S HN 0.371 nan 8.310 nan 0.000 0.514 62 E N -0.003 120.164 120.200 -0.055 0.000 2.349 62 E HA 0.472 4.560 4.350 -0.437 0.000 0.265 62 E C -1.297 175.274 176.600 -0.049 0.000 1.064 62 E CA -0.153 56.276 56.400 0.047 0.000 0.886 62 E CB 0.591 30.295 29.700 0.006 0.000 1.036 62 E HN 0.495 nan 8.360 nan 0.000 0.413 63 F N 0.252 120.263 119.950 0.101 0.000 2.631 63 F HA 0.310 4.573 4.527 -0.439 0.000 0.328 63 F C -0.539 175.337 175.800 0.126 0.000 1.067 63 F CA -0.877 57.214 58.000 0.151 0.000 0.969 63 F CB 0.803 40.076 39.000 0.455 0.000 1.332 63 F HN 0.332 nan 8.300 nan 0.000 0.490 64 Y N 2.604 123.157 120.300 0.421 0.000 2.359 64 Y HA 0.464 4.751 4.550 -0.438 0.000 0.334 64 Y C -0.089 176.016 175.900 0.341 0.000 1.058 64 Y CA -0.238 58.071 58.100 0.347 0.000 1.244 64 Y CB 0.263 38.976 38.460 0.422 0.000 1.187 64 Y HN 0.148 nan 8.280 nan 0.000 0.510 65 L N 2.560 124.030 121.223 0.411 0.000 2.334 65 L HA 0.632 4.710 4.340 -0.437 0.000 0.273 65 L C -0.311 176.669 176.870 0.183 0.000 1.013 65 L CA -0.692 54.305 54.840 0.262 0.000 0.816 65 L CB 1.906 44.097 42.059 0.220 0.000 1.278 65 L HN 0.456 nan 8.230 nan 0.000 0.431 66 S N 0.629 116.407 115.700 0.130 0.000 2.707 66 S HA 0.374 4.582 4.470 -0.437 0.000 0.303 66 S C -1.296 173.364 174.600 0.101 0.000 1.132 66 S CA -0.739 57.503 58.200 0.070 0.000 1.046 66 S CB 1.577 64.772 63.200 -0.007 0.000 1.004 66 S HN 0.522 nan 8.310 nan 0.000 0.483 67 D N 1.300 121.734 120.400 0.056 0.000 2.192 67 D HA 0.429 4.807 4.640 -0.437 0.000 0.246 67 D C -0.837 175.478 176.300 0.025 0.000 1.042 67 D CA -0.221 53.800 54.000 0.036 0.000 0.847 67 D CB 0.983 41.798 40.800 0.026 0.000 1.186 67 D HN 0.430 nan 8.370 nan 0.000 0.461 68 c N 3.268 121.867 118.600 -0.002 0.000 2.203 68 c HA 0.419 4.727 4.570 -0.437 0.000 0.325 68 c C -0.373 173.786 174.090 0.116 0.000 1.156 68 c CA -0.995 55.308 56.329 -0.042 0.000 1.597 68 c CB -1.266 41.047 42.510 -0.328 0.000 2.148 68 c HN 0.465 nan 8.230 nan 0.000 0.472 69 N N 1.803 120.628 118.700 0.209 0.000 2.425 69 N HA 0.309 4.787 4.740 -0.437 0.000 0.268 69 N C -0.159 175.480 175.510 0.215 0.000 0.991 69 N CA -0.280 52.886 53.050 0.193 0.000 0.931 69 N CB 1.695 40.237 38.487 0.092 0.000 1.130 69 N HN 0.460 nan 8.380 nan 0.000 0.493 70 V N 2.071 122.050 119.914 0.109 0.000 2.872 70 V HA 0.099 3.957 4.120 -0.437 0.000 0.307 70 V C 1.081 177.075 176.094 -0.167 0.000 1.072 70 V CA 0.261 62.393 62.300 -0.279 0.000 1.148 70 V CB 0.592 32.242 31.823 -0.289 0.000 0.954 70 V HN 0.920 nan 8.190 nan 0.000 0.490 71 T N 2.104 116.519 114.554 -0.231 0.000 2.891 71 T HA 0.231 4.319 4.350 -0.437 0.000 0.294 71 T C 1.255 175.884 174.700 -0.118 0.000 1.065 71 T CA 0.179 62.201 62.100 -0.130 0.000 0.936 71 T CB 0.692 69.492 68.868 -0.113 0.000 1.415 71 T HN 0.984 nan 8.240 nan 0.000 0.572 72 S N -1.099 114.552 115.700 -0.082 0.000 2.607 72 S HA 0.131 4.339 4.470 -0.437 0.000 0.224 72 S C 0.607 175.162 174.600 -0.075 0.000 0.969 72 S CA -0.469 57.692 58.200 -0.066 0.000 0.927 72 S CB -0.540 62.634 63.200 -0.043 0.000 0.772 72 S HN 0.614 nan 8.310 nan 0.000 0.533 73 R N 2.060 122.500 120.500 -0.100 0.000 2.265 73 R HA 0.455 4.533 4.340 -0.437 0.000 0.328 73 R C -3.064 173.151 176.300 -0.142 0.000 0.969 73 R CA -2.275 53.767 56.100 -0.097 0.000 0.832 73 R CB 0.719 30.969 30.300 -0.083 0.000 1.139 73 R HN 0.143 nan 8.270 nan 0.000 0.457 74 P HA -0.159 nan 4.420 nan 0.000 0.262 74 P C 0.012 177.230 177.300 -0.137 0.000 1.182 74 P CA 0.268 63.299 63.100 -0.116 0.000 0.761 74 P CB 0.439 32.108 31.700 -0.052 0.000 0.795 75 c N 2.063 120.536 118.600 -0.210 0.000 4.326 75 c HA -0.167 4.141 4.570 -0.437 0.000 0.284 75 c C 0.289 174.272 174.090 -0.177 0.000 1.419 75 c CA 1.092 57.351 56.329 -0.116 0.000 1.920 75 c CB -2.314 40.240 42.510 0.073 0.000 1.306 75 c HN 0.596 nan 8.230 nan 0.000 0.786 76 K N -0.381 119.767 120.400 -0.419 0.000 2.292 76 K HA 0.693 4.751 4.320 -0.437 0.000 0.257 76 K C -0.926 175.379 176.600 -0.493 0.000 0.940 76 K CA -0.319 55.811 56.287 -0.262 0.000 0.811 76 K CB 1.671 34.097 32.500 -0.123 0.000 1.120 76 K HN 0.334 nan 8.250 nan 0.000 0.428 77 Y N 0.488 120.767 120.300 -0.036 0.000 2.570 77 Y HA 0.340 4.629 4.550 -0.434 0.000 0.345 77 Y C -0.215 175.662 175.900 -0.038 0.000 1.014 77 Y CA -1.039 57.038 58.100 -0.039 0.000 1.063 77 Y CB 1.981 40.409 38.460 -0.053 0.000 1.272 77 Y HN 0.373 nan 8.280 nan 0.000 0.477 78 K N 2.397 122.871 120.400 0.125 0.000 2.293 78 K HA 0.487 4.545 4.320 -0.437 0.000 0.267 78 K C -1.455 175.183 176.600 0.063 0.000 1.010 78 K CA -0.795 55.530 56.287 0.064 0.000 0.875 78 K CB 0.808 33.328 32.500 0.034 0.000 1.106 78 K HN 0.643 nan 8.250 nan 0.000 0.450 79 L N 4.261 125.499 121.223 0.024 0.000 2.360 79 L HA 0.309 4.387 4.340 -0.437 0.000 0.276 79 L C -0.823 176.047 176.870 -0.000 0.000 1.121 79 L CA 0.646 55.481 54.840 -0.008 0.000 0.845 79 L CB 0.557 42.584 42.059 -0.053 0.000 1.143 79 L HN 0.501 nan 8.230 nan 0.000 0.452 80 K N 5.191 125.597 120.400 0.011 0.000 2.426 80 K HA 0.402 4.460 4.320 -0.437 0.000 0.254 80 K C -1.232 175.386 176.600 0.031 0.000 0.936 80 K CA -0.541 55.759 56.287 0.022 0.000 0.801 80 K CB 1.352 33.873 32.500 0.035 0.000 1.139 80 K HN 0.685 nan 8.250 nan 0.000 0.424 81 K N 1.627 122.045 120.400 0.031 0.000 2.159 81 K HA 0.393 4.451 4.320 -0.437 0.000 0.266 81 K C -0.298 176.358 176.600 0.093 0.000 0.975 81 K CA -0.483 55.836 56.287 0.053 0.000 0.865 81 K CB 1.489 34.003 32.500 0.024 0.000 1.087 81 K HN 0.798 nan 8.250 nan 0.000 0.446 82 S N 0.255 116.039 115.700 0.141 0.000 2.656 82 S HA 0.411 4.619 4.470 -0.437 0.000 0.273 82 S C -0.920 173.808 174.600 0.213 0.000 1.168 82 S CA -0.836 57.456 58.200 0.153 0.000 0.817 82 S CB 1.969 65.246 63.200 0.129 0.000 1.146 82 S HN 0.438 nan 8.310 nan 0.000 0.475 83 T N 1.194 115.854 114.554 0.177 0.000 2.856 83 T HA 0.755 4.843 4.350 -0.437 0.000 0.283 83 T C -1.148 173.646 174.700 0.157 0.000 1.008 83 T CA -0.322 61.877 62.100 0.164 0.000 0.997 83 T CB 0.661 69.568 68.868 0.066 0.000 0.992 83 T HN 0.734 nan 8.240 nan 0.000 0.454 84 N N 1.929 120.754 118.700 0.209 0.000 3.348 84 N HA 0.247 4.725 4.740 -0.437 0.000 0.233 84 N C -1.521 174.156 175.510 0.279 0.000 1.440 84 N CA -0.609 52.562 53.050 0.202 0.000 0.887 84 N CB 1.628 40.236 38.487 0.203 0.000 1.410 84 N HN 0.615 nan 8.380 nan 0.000 0.502 85 K N 0.375 120.890 120.400 0.190 0.000 2.138 85 K HA 0.474 4.532 4.320 -0.437 0.000 0.251 85 K C -0.374 176.354 176.600 0.214 0.000 1.015 85 K CA -0.087 56.280 56.287 0.133 0.000 0.917 85 K CB 0.506 33.019 32.500 0.021 0.000 1.021 85 K HN 0.441 nan 8.250 nan 0.000 0.485 86 F N -2.247 117.725 119.950 0.037 0.000 2.662 86 F HA 0.498 4.753 4.527 -0.454 0.000 0.312 86 F C -1.047 174.630 175.800 -0.206 0.000 1.113 86 F CA -1.471 56.476 58.000 -0.088 0.000 0.951 86 F CB 0.634 39.606 39.000 -0.047 0.000 1.344 86 F HN 0.435 nan 8.300 nan 0.000 0.462 87 c N 3.450 121.977 118.600 -0.123 0.000 2.329 87 c HA 0.920 5.228 4.570 -0.437 0.000 0.329 87 c C -0.260 173.702 174.090 -0.213 0.000 1.275 87 c CA -0.193 56.028 56.329 -0.180 0.000 1.726 87 c CB -0.018 42.407 42.510 -0.143 0.000 2.291 87 c HN 0.971 nan 8.230 nan 0.000 0.514 88 V N 3.726 123.571 119.914 -0.116 0.000 3.001 88 V HA 0.686 4.544 4.120 -0.437 0.000 0.314 88 V C -0.044 176.025 176.094 -0.043 0.000 1.099 88 V CA -0.311 61.959 62.300 -0.051 0.000 0.989 88 V CB 1.544 33.358 31.823 -0.015 0.000 1.040 88 V HN 0.762 nan 8.190 nan 0.000 0.434 89 T N 2.335 116.905 114.554 0.027 0.000 2.729 89 T HA 0.341 4.430 4.350 -0.437 0.000 0.296 89 T C -0.035 174.647 174.700 -0.031 0.000 0.928 89 T CA 0.040 62.160 62.100 0.034 0.000 1.045 89 T CB 0.071 69.039 68.868 0.167 0.000 0.902 89 T HN 0.922 nan 8.240 nan 0.000 0.500 90 c N 4.016 122.578 118.600 -0.063 0.000 2.452 90 c HA 0.575 4.883 4.570 -0.437 0.000 0.379 90 c C 0.729 174.780 174.090 -0.064 0.000 1.275 90 c CA -0.604 55.665 56.329 -0.100 0.000 2.056 90 c CB -0.490 41.953 42.510 -0.113 0.000 2.506 90 c HN 0.894 nan 8.230 nan 0.000 0.560 91 E N 2.289 122.443 120.200 -0.076 0.000 2.291 91 E HA 0.201 4.289 4.350 -0.437 0.000 0.276 91 E C -0.401 176.161 176.600 -0.062 0.000 0.896 91 E CA -0.425 55.947 56.400 -0.045 0.000 0.774 91 E CB 0.656 30.352 29.700 -0.007 0.000 1.227 91 E HN 0.646 nan 8.360 nan 0.000 0.413 92 N N 3.989 122.657 118.700 -0.053 0.000 2.707 92 N HA -0.273 4.205 4.740 -0.437 0.000 0.253 92 N C -0.679 174.772 175.510 -0.098 0.000 0.998 92 N CA 1.910 54.926 53.050 -0.058 0.000 0.751 92 N CB -0.905 37.561 38.487 -0.034 0.000 0.920 92 N HN 0.807 nan 8.380 nan 0.000 0.539 93 Q N -4.684 115.042 119.800 -0.122 0.000 2.460 93 Q HA -0.240 3.838 4.340 -0.437 0.000 0.248 93 Q C -0.313 175.520 176.000 -0.279 0.000 0.847 93 Q CA 1.385 57.086 55.803 -0.170 0.000 1.214 93 Q CB -1.952 26.700 28.738 -0.145 0.000 1.523 93 Q HN 0.725 nan 8.270 nan 0.000 0.602 94 A N 0.063 122.703 122.820 -0.300 0.000 2.498 94 A HA 0.759 4.817 4.320 -0.437 0.000 0.298 94 A C -2.767 174.591 177.584 -0.377 0.000 1.075 94 A CA -1.708 50.028 52.037 -0.502 0.000 0.714 94 A CB 1.451 20.110 19.000 -0.569 0.000 1.299 94 A HN -0.133 nan 8.150 nan 0.000 0.407 95 P HA 0.208 nan 4.420 nan 0.000 0.267 95 P C 0.752 177.860 177.300 -0.319 0.000 1.209 95 P CA 0.181 62.969 63.100 -0.519 0.000 0.763 95 P CB 0.793 31.878 31.700 -1.025 0.000 0.816 96 V N 0.112 119.920 119.914 -0.177 0.000 3.562 96 V HA 0.338 4.196 4.120 -0.437 0.000 0.270 96 V C 0.210 176.200 176.094 -0.173 0.000 1.418 96 V CA 0.663 62.916 62.300 -0.078 0.000 1.033 96 V CB -0.419 31.346 31.823 -0.097 0.000 0.820 96 V HN 0.443 nan 8.190 nan 0.000 0.441 97 H N -0.337 118.894 119.070 0.269 0.000 2.930 97 H HA 0.483 4.780 4.556 -0.432 0.000 0.371 97 H C -1.868 173.717 175.328 0.429 0.000 1.169 97 H CA -0.726 55.541 56.048 0.364 0.000 1.157 97 H CB 2.478 32.351 29.762 0.184 0.000 1.789 97 H HN 0.271 nan 8.280 nan 0.000 0.547 98 F N 2.590 122.722 119.950 0.303 0.000 2.411 98 F HA 0.197 4.459 4.527 -0.442 0.000 0.350 98 F C 0.426 176.237 175.800 0.019 0.000 1.114 98 F CA -0.214 57.790 58.000 0.006 0.000 1.135 98 F CB 0.664 39.076 39.000 -0.980 0.000 1.120 98 F HN 0.247 nan 8.300 nan 0.000 0.495 99 V N 4.401 124.154 119.914 -0.268 0.000 2.436 99 V HA 0.435 4.293 4.120 -0.437 0.000 0.240 99 V C 1.083 177.121 176.094 -0.092 0.000 1.040 99 V CA 0.893 63.126 62.300 -0.112 0.000 1.052 99 V CB -0.460 31.300 31.823 -0.104 0.000 0.707 99 V HN 0.962 nan 8.190 nan 0.000 0.469 100 G N -1.129 107.488 108.800 -0.304 0.000 2.356 100 G HA2 0.454 4.152 3.960 -0.437 0.000 0.294 100 G HA3 0.454 4.152 3.960 -0.437 0.000 0.294 100 G C -1.859 173.032 174.900 -0.015 0.000 1.423 100 G CA -0.435 44.659 45.100 -0.009 0.000 0.806 100 G HN -0.053 nan 8.290 nan 0.000 0.527 101 V N 0.852 120.882 119.914 0.192 0.000 2.607 101 V HA 0.608 4.466 4.120 -0.437 0.000 0.289 101 V C 1.629 177.801 176.094 0.130 0.000 1.053 101 V CA 1.617 64.053 62.300 0.226 0.000 0.996 101 V CB 0.698 32.676 31.823 0.257 0.000 0.995 101 V HN 2.491 nan 8.190 nan 0.000 0.476 102 G N 3.857 112.733 108.800 0.127 0.000 2.396 102 G HA2 -0.249 3.449 3.960 -0.437 0.000 0.242 102 G HA3 -0.249 3.449 3.960 -0.437 0.000 0.242 102 G C 0.356 175.278 174.900 0.036 0.000 1.069 102 G CA 0.550 45.697 45.100 0.079 0.000 0.633 102 G HN 1.289 nan 8.290 nan 0.000 0.517 103 S N -1.600 114.112 115.700 0.020 0.000 2.543 103 S HA 0.574 4.782 4.470 -0.437 0.000 0.274 103 S C 0.134 174.721 174.600 -0.022 0.000 1.149 103 S CA 0.142 58.340 58.200 -0.003 0.000 0.866 103 S CB 0.829 64.033 63.200 0.006 0.000 1.111 103 S HN 0.950 nan 8.310 nan 0.000 0.457 104 c N 0.000 118.579 118.600 -0.035 0.000 2.653 104 c HA 0.000 4.308 4.570 -0.437 0.000 0.325 104 c CA 0.000 56.305 56.329 -0.040 0.000 1.963 104 c CB 0.000 42.482 42.510 -0.047 0.000 2.134 104 c HN 0.000 nan 8.230 nan 0.000 0.568