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 1pzk_1_D DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.705 174.700 0.008 0.000 1.109 1 T CA 0.000 62.105 62.100 0.009 0.000 1.349 1 T CB 0.000 68.875 68.868 0.012 0.000 0.612 2 P HA 0.256 nan 4.420 nan 0.000 0.268 2 P C 0.045 177.348 177.300 0.006 0.000 1.208 2 P CA -0.105 63.000 63.100 0.008 0.000 0.777 2 P CB 0.811 32.521 31.700 0.018 0.000 0.875 3 Q N 0.445 120.245 119.800 0.000 0.000 2.247 3 Q HA 0.093 4.432 4.340 -0.003 0.000 0.211 3 Q C -0.059 175.938 176.000 -0.005 0.000 0.861 3 Q CA 0.057 55.859 55.803 -0.002 0.000 0.949 3 Q CB 0.240 28.976 28.738 -0.003 0.000 1.115 3 Q HN 0.669 nan 8.270 nan 0.000 0.507 4 N N -1.813 116.883 118.700 -0.007 0.000 2.927 4 N HA 0.118 4.857 4.740 -0.003 0.000 0.248 4 N C -0.073 175.426 175.510 -0.017 0.000 1.443 4 N CA -0.679 52.363 53.050 -0.013 0.000 0.870 4 N CB 0.189 38.666 38.487 -0.016 0.000 1.444 4 N HN -0.084 nan 8.380 nan 0.000 0.519 5 I N -0.423 120.130 120.570 -0.028 0.000 2.286 5 I HA -0.226 3.943 4.170 -0.003 0.000 0.248 5 I C 1.045 177.134 176.117 -0.046 0.000 1.115 5 I CA 1.642 62.917 61.300 -0.042 0.000 1.392 5 I CB -0.096 37.870 38.000 -0.056 0.000 1.065 5 I HN 0.727 nan 8.210 nan 0.000 0.418 6 T N 0.453 114.982 114.554 -0.042 0.000 2.737 6 T HA -0.151 4.197 4.350 -0.003 0.000 0.265 6 T C 1.446 176.127 174.700 -0.031 0.000 1.038 6 T CA 1.606 63.679 62.100 -0.045 0.000 1.144 6 T CB -0.288 68.555 68.868 -0.042 0.000 0.866 6 T HN 0.385 nan 8.240 nan 0.000 0.434 7 D N 0.995 121.383 120.400 -0.020 0.000 2.144 7 D HA -0.007 4.632 4.640 -0.003 0.000 0.200 7 D C 2.046 178.351 176.300 0.008 0.000 0.978 7 D CA 0.470 54.464 54.000 -0.010 0.000 0.833 7 D CB -0.457 40.337 40.800 -0.009 0.000 0.961 7 D HN 0.251 nan 8.370 nan 0.000 0.470 8 L N 0.095 121.330 121.223 0.019 0.000 2.017 8 L HA -0.178 4.161 4.340 -0.003 0.000 0.208 8 L C 2.463 179.407 176.870 0.124 0.000 1.073 8 L CA 1.284 56.166 54.840 0.070 0.000 0.745 8 L CB -0.233 41.855 42.059 0.047 0.000 0.894 8 L HN 0.104 nan 8.230 nan 0.000 0.432 9 c N -0.011 118.606 118.600 0.029 0.000 2.413 9 c HA -0.128 4.440 4.570 -0.003 0.000 0.277 9 c C 3.013 177.140 174.090 0.062 0.000 1.265 9 c CA 0.812 57.139 56.329 -0.004 0.000 1.752 9 c CB -1.085 41.365 42.510 -0.101 0.000 1.998 9 c HN 0.687 nan 8.230 nan 0.000 0.489 10 A N -0.236 122.598 122.820 0.023 0.000 2.125 10 A HA -0.137 4.181 4.320 -0.003 0.000 0.219 10 A C 1.913 179.494 177.584 -0.004 0.000 1.156 10 A CA 1.422 53.458 52.037 -0.002 0.000 0.671 10 A CB -0.559 18.428 19.000 -0.022 0.000 0.794 10 A HN 0.809 nan 8.150 nan 0.000 0.459 11 E N -1.747 118.453 120.200 0.001 0.000 2.482 11 E HA -0.006 4.343 4.350 -0.003 0.000 0.196 11 E C -0.727 175.662 176.600 -0.352 0.000 1.047 11 E CA 0.176 56.466 56.400 -0.183 0.000 0.869 11 E CB 0.005 29.528 29.700 -0.294 0.000 0.836 11 E HN 0.769 nan 8.360 nan 0.000 0.520 12 Y N -0.607 119.709 120.300 0.026 0.000 2.509 12 Y HA 0.242 4.790 4.550 -0.003 0.000 0.341 12 Y C 0.489 176.460 175.900 0.118 0.000 1.038 12 Y CA -1.050 57.115 58.100 0.108 0.000 1.089 12 Y CB 0.939 39.470 38.460 0.119 0.000 1.241 12 Y HN -0.028 nan 8.280 nan 0.000 0.468 13 H N 3.275 122.506 119.070 0.269 0.000 2.629 13 H HA 0.098 4.653 4.556 -0.003 0.000 0.357 13 H C -0.060 175.425 175.328 0.261 0.000 1.121 13 H CA 0.503 56.669 56.048 0.197 0.000 1.406 13 H CB 0.664 30.520 29.762 0.157 0.000 1.456 13 H HN 0.791 nan 8.280 nan 0.000 0.579 14 N N 1.746 120.532 118.700 0.144 0.000 2.754 14 N HA -0.184 4.554 4.740 -0.003 0.000 0.248 14 N C -0.338 175.270 175.510 0.163 0.000 1.093 14 N CA 1.235 54.416 53.050 0.218 0.000 0.699 14 N CB -1.471 37.247 38.487 0.384 0.000 1.016 14 N HN 0.758 nan 8.380 nan 0.000 0.552 15 T N -2.349 112.211 114.554 0.010 0.000 2.942 15 T HA 0.704 5.053 4.350 -0.003 0.000 0.289 15 T C -0.098 174.510 174.700 -0.154 0.000 1.044 15 T CA -0.774 61.240 62.100 -0.143 0.000 1.023 15 T CB 3.070 71.782 68.868 -0.259 0.000 1.123 15 T HN 0.305 nan 8.240 nan 0.000 0.512 16 Q N 0.620 120.297 119.800 -0.206 0.000 2.482 16 Q HA 0.540 4.878 4.340 -0.003 0.000 0.286 16 Q C -1.611 174.249 176.000 -0.234 0.000 1.007 16 Q CA -1.224 54.450 55.803 -0.216 0.000 0.801 16 Q CB 1.513 30.095 28.738 -0.259 0.000 1.455 16 Q HN 0.558 nan 8.270 nan 0.000 0.398 17 I N 2.310 122.747 120.570 -0.221 0.000 2.365 17 I HA 0.299 4.467 4.170 -0.003 0.000 0.291 17 I C -0.109 175.851 176.117 -0.262 0.000 1.004 17 I CA -0.266 60.922 61.300 -0.187 0.000 1.311 17 I CB 0.734 38.656 38.000 -0.129 0.000 1.401 17 I HN 0.614 nan 8.210 nan 0.000 0.491 18 H N 4.312 123.333 119.070 -0.080 0.000 2.459 18 H HA 0.344 4.898 4.556 -0.003 0.000 0.332 18 H C -0.433 174.824 175.328 -0.118 0.000 1.094 18 H CA -0.350 55.666 56.048 -0.052 0.000 1.224 18 H CB 1.807 31.571 29.762 0.003 0.000 1.449 18 H HN 0.405 nan 8.280 nan 0.000 0.484 19 T N 5.263 119.827 114.554 0.017 0.000 2.743 19 T HA 0.152 4.501 4.350 -0.003 0.000 0.292 19 T C 1.231 175.881 174.700 -0.084 0.000 0.972 19 T CA -0.585 61.486 62.100 -0.048 0.000 0.967 19 T CB 0.922 69.769 68.868 -0.036 0.000 0.926 19 T HN 0.270 nan 8.240 nan 0.000 0.459 20 L N 2.199 123.318 121.223 -0.173 0.000 2.347 20 L HA 0.283 4.622 4.340 -0.003 0.000 0.196 20 L C 1.094 177.887 176.870 -0.128 0.000 1.072 20 L CA 0.660 55.339 54.840 -0.268 0.000 0.817 20 L CB -1.027 40.645 42.059 -0.645 0.000 1.029 20 L HN 0.661 nan 8.230 nan 0.000 0.478 21 N N 2.063 120.713 118.700 -0.082 0.000 2.714 21 N HA -0.217 4.522 4.740 -0.003 0.000 0.252 21 N C -0.407 175.118 175.510 0.025 0.000 1.014 21 N CA 1.038 54.078 53.050 -0.017 0.000 0.735 21 N CB -0.800 37.679 38.487 -0.013 0.000 0.924 21 N HN 0.465 nan 8.380 nan 0.000 0.540 22 D N -0.543 119.898 120.400 0.068 0.000 2.654 22 D HA 0.235 4.873 4.640 -0.003 0.000 0.231 22 D C -0.656 175.824 176.300 0.300 0.000 1.239 22 D CA -0.694 53.408 54.000 0.171 0.000 0.790 22 D CB 1.103 42.025 40.800 0.203 0.000 1.480 22 D HN 0.198 nan 8.370 nan 0.000 0.442 23 K N 1.335 121.889 120.400 0.256 0.000 2.180 23 K HA 0.379 4.698 4.320 -0.003 0.000 0.251 23 K C 0.105 176.879 176.600 0.290 0.000 1.014 23 K CA -0.459 55.968 56.287 0.233 0.000 0.913 23 K CB 0.698 33.261 32.500 0.106 0.000 1.008 23 K HN 0.384 nan 8.250 nan 0.000 0.490 24 I N 2.522 123.166 120.570 0.124 0.000 2.556 24 I HA -0.046 4.122 4.170 -0.003 0.000 0.284 24 I C 0.913 177.092 176.117 0.102 0.000 1.114 24 I CA -0.219 60.986 61.300 -0.158 0.000 1.418 24 I CB 0.310 38.300 38.000 -0.017 0.000 1.394 24 I HN 0.693 nan 8.210 nan 0.000 0.552 25 F N 5.355 125.230 119.950 -0.126 0.000 2.187 25 F HA -0.033 4.492 4.527 -0.003 0.000 0.295 25 F C 1.256 177.109 175.800 0.087 0.000 1.091 25 F CA 0.649 58.670 58.000 0.035 0.000 1.308 25 F CB 0.303 39.306 39.000 0.004 0.000 1.030 25 F HN 0.526 nan 8.300 nan 0.000 0.487 26 S N -1.510 114.156 115.700 -0.058 0.000 2.541 26 S HA 0.412 4.881 4.470 -0.003 0.000 0.271 26 S C -1.606 172.793 174.600 -0.335 0.000 1.133 26 S CA -0.619 57.406 58.200 -0.291 0.000 0.876 26 S CB 1.597 64.702 63.200 -0.159 0.000 1.105 26 S HN 0.217 nan 8.310 nan 0.000 0.470 27 Y N 1.244 121.122 120.300 -0.705 0.000 2.361 27 Y HA 0.649 5.198 4.550 -0.001 0.000 0.337 27 Y C -0.906 174.798 175.900 -0.327 0.000 0.965 27 Y CA -0.109 57.685 58.100 -0.510 0.000 1.091 27 Y CB 2.105 40.153 38.460 -0.687 0.000 1.182 27 Y HN 0.883 nan 8.280 nan 0.000 0.450 28 T N 6.575 120.622 114.554 -0.845 0.000 2.861 28 T HA 0.448 4.797 4.350 -0.003 0.000 0.287 28 T C -1.346 172.951 174.700 -0.670 0.000 1.003 28 T CA -0.860 60.910 62.100 -0.550 0.000 0.977 28 T CB 1.417 70.099 68.868 -0.310 0.000 0.996 28 T HN 0.729 nan 8.240 nan 0.000 0.448 29 E N 0.562 120.554 120.200 -0.348 0.000 2.383 29 E HA 0.716 5.065 4.350 -0.003 0.000 0.275 29 E C -1.330 175.221 176.600 -0.083 0.000 0.918 29 E CA -0.965 55.316 56.400 -0.198 0.000 0.764 29 E CB 2.053 31.720 29.700 -0.054 0.000 1.252 29 E HN 0.416 nan 8.360 nan 0.000 0.449 30 S N 1.570 117.237 115.700 -0.055 0.000 2.538 30 S HA 0.383 4.851 4.470 -0.003 0.000 0.288 30 S C -0.164 174.430 174.600 -0.010 0.000 1.108 30 S CA -0.821 57.361 58.200 -0.031 0.000 0.971 30 S CB 0.985 64.163 63.200 -0.037 0.000 1.041 30 S HN 0.640 nan 8.310 nan 0.000 0.483 31 L N 2.917 124.138 121.223 -0.004 0.000 2.728 31 L HA 0.727 5.065 4.340 -0.003 0.000 0.238 31 L C 0.728 177.599 176.870 0.000 0.000 1.143 31 L CA -0.228 54.614 54.840 0.003 0.000 0.937 31 L CB -0.506 41.557 42.059 0.007 0.000 1.225 31 L HN 0.569 nan 8.230 nan 0.000 0.507 32 A N 0.807 123.624 122.820 -0.005 0.000 2.462 32 A HA 0.562 4.880 4.320 -0.003 0.000 0.243 32 A C 0.961 178.543 177.584 -0.003 0.000 1.076 32 A CA 0.206 52.240 52.037 -0.005 0.000 0.773 32 A CB -0.319 18.676 19.000 -0.009 0.000 1.010 32 A HN 0.448 nan 8.150 nan 0.000 0.493 33 G N 1.058 109.856 108.800 -0.002 0.000 2.313 33 G HA2 0.405 4.363 3.960 -0.003 0.000 0.250 33 G HA3 0.405 4.363 3.960 -0.003 0.000 0.250 33 G C 0.498 175.397 174.900 -0.002 0.000 1.281 33 G CA 0.089 45.189 45.100 -0.000 0.000 0.917 33 G HN 0.919 nan 8.290 nan 0.000 0.501 34 K N 0.670 121.070 120.400 0.001 0.000 3.553 34 K HA -0.139 4.179 4.320 -0.003 0.000 0.303 34 K C 0.693 177.293 176.600 -0.000 0.000 1.327 34 K CA 1.019 57.306 56.287 -0.000 0.000 0.983 34 K CB -0.940 31.558 32.500 -0.004 0.000 1.275 34 K HN 0.589 nan 8.250 nan 0.000 0.453 35 R N 1.066 121.565 120.500 -0.001 0.000 2.734 35 R HA 0.142 4.480 4.340 -0.003 0.000 0.395 35 R C -0.704 175.595 176.300 -0.002 0.000 1.096 35 R CA -0.235 55.864 56.100 -0.003 0.000 1.071 35 R CB 0.421 30.715 30.300 -0.010 0.000 1.348 35 R HN 0.159 nan 8.270 nan 0.000 0.600 36 E N 2.348 122.552 120.200 0.007 0.000 1.814 36 E HA 0.180 4.529 4.350 -0.003 0.000 0.264 36 E C 0.520 177.130 176.600 0.017 0.000 1.179 36 E CA 0.120 56.526 56.400 0.011 0.000 0.972 36 E CB 0.321 30.032 29.700 0.017 0.000 1.077 36 E HN 0.290 nan 8.360 nan 0.000 0.417 37 M N -0.574 119.027 119.600 0.003 0.000 2.683 37 M HA 0.866 5.344 4.480 -0.003 0.000 0.274 37 M C -1.526 174.752 176.300 -0.036 0.000 1.272 37 M CA -1.230 54.071 55.300 0.002 0.000 0.833 37 M CB 1.904 34.506 32.600 0.004 0.000 1.708 37 M HN 0.149 nan 8.290 nan 0.000 0.463 38 A N 1.429 124.223 122.820 -0.043 0.000 2.413 38 A HA 0.950 5.269 4.320 -0.003 0.000 0.307 38 A C -1.281 176.224 177.584 -0.131 0.000 1.087 38 A CA -0.843 51.100 52.037 -0.156 0.000 0.750 38 A CB 1.451 20.379 19.000 -0.120 0.000 1.296 38 A HN 0.841 nan 8.150 nan 0.000 0.423 39 I N 2.006 122.434 120.570 -0.237 0.000 2.533 39 I HA 0.473 4.641 4.170 -0.003 0.000 0.290 39 I C -0.639 175.370 176.117 -0.181 0.000 1.056 39 I CA -0.456 60.762 61.300 -0.136 0.000 1.057 39 I CB 1.928 39.854 38.000 -0.122 0.000 1.240 39 I HN 0.721 nan 8.210 nan 0.000 0.423 40 I N 2.168 122.719 120.570 -0.032 0.000 2.740 40 I HA 0.861 5.029 4.170 -0.003 0.000 0.303 40 I C -0.253 175.867 176.117 0.005 0.000 1.044 40 I CA -0.395 60.883 61.300 -0.037 0.000 1.064 40 I CB 2.371 40.389 38.000 0.031 0.000 1.249 40 I HN 0.600 nan 8.210 nan 0.000 0.433 41 T N 0.249 114.756 114.554 -0.079 0.000 2.901 41 T HA 0.712 5.061 4.350 -0.003 0.000 0.293 41 T C -0.925 173.645 174.700 -0.218 0.000 1.084 41 T CA -0.569 61.523 62.100 -0.013 0.000 1.008 41 T CB 1.747 70.655 68.868 0.067 0.000 1.170 41 T HN 0.471 nan 8.240 nan 0.000 0.509 42 F N 0.475 120.531 119.950 0.176 0.000 2.575 42 F HA 0.515 5.040 4.527 -0.004 0.000 0.330 42 F C 1.710 177.498 175.800 -0.019 0.000 1.056 42 F CA -1.341 56.759 58.000 0.166 0.000 0.964 42 F CB 2.181 41.276 39.000 0.159 0.000 1.258 42 F HN 0.819 nan 8.300 nan 0.000 0.484 43 K N -0.288 120.176 120.400 0.108 0.000 2.362 43 K HA -0.149 4.170 4.320 -0.003 0.000 0.200 43 K C 0.754 177.262 176.600 -0.153 0.000 1.046 43 K CA 1.658 57.787 56.287 -0.265 0.000 0.952 43 K CB -0.427 31.994 32.500 -0.131 0.000 0.753 43 K HN 0.624 nan 8.250 nan 0.000 0.466 44 N N 0.594 119.296 118.700 0.003 0.000 2.521 44 N HA -0.007 4.732 4.740 -0.003 0.000 0.188 44 N C 1.158 176.646 175.510 -0.037 0.000 1.146 44 N CA 0.990 54.034 53.050 -0.010 0.000 0.893 44 N CB 0.305 38.809 38.487 0.029 0.000 0.975 44 N HN 0.491 nan 8.380 nan 0.000 0.451 45 G N -1.557 107.208 108.800 -0.058 0.000 2.213 45 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.236 45 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.236 45 G C 0.228 175.079 174.900 -0.080 0.000 0.991 45 G CA 0.067 45.118 45.100 -0.081 0.000 0.629 45 G HN 0.804 nan 8.290 nan 0.000 0.517 46 A N 0.481 123.281 122.820 -0.034 0.000 2.477 46 A HA 0.613 4.932 4.320 -0.003 0.000 0.246 46 A C 0.550 177.981 177.584 -0.256 0.000 1.078 46 A CA 1.513 53.434 52.037 -0.193 0.000 0.770 46 A CB 0.302 19.258 19.000 -0.074 0.000 1.011 46 A HN 0.829 nan 8.150 nan 0.000 0.494 47 T N 2.458 116.650 114.554 -0.602 0.000 2.841 47 T HA 0.669 5.018 4.350 -0.003 0.000 0.283 47 T C -0.980 173.247 174.700 -0.788 0.000 1.000 47 T CA 0.066 61.890 62.100 -0.459 0.000 0.977 47 T CB 0.508 69.217 68.868 -0.265 0.000 0.979 47 T HN 0.390 nan 8.240 nan 0.000 0.446 48 F N 1.471 121.448 119.950 0.044 0.000 2.599 48 F HA 0.557 5.083 4.527 -0.002 0.000 0.311 48 F C 0.054 175.887 175.800 0.055 0.000 1.076 48 F CA -1.157 56.886 58.000 0.071 0.000 0.937 48 F CB 2.039 41.116 39.000 0.129 0.000 1.282 48 F HN 0.482 nan 8.300 nan 0.000 0.460 49 Q N 0.235 120.192 119.800 0.263 0.000 2.348 49 Q HA 0.825 5.164 4.340 -0.003 0.000 0.271 49 Q C -1.873 174.238 176.000 0.184 0.000 1.067 49 Q CA -1.135 54.764 55.803 0.161 0.000 0.839 49 Q CB 2.473 31.279 28.738 0.114 0.000 1.354 49 Q HN 0.435 nan 8.270 nan 0.000 0.447 50 V N 2.162 122.153 119.914 0.128 0.000 2.364 50 V HA 0.179 4.298 4.120 -0.003 0.000 0.272 50 V C 0.012 176.175 176.094 0.116 0.000 1.036 50 V CA -0.532 61.846 62.300 0.129 0.000 0.880 50 V CB 0.799 32.682 31.823 0.101 0.000 0.991 50 V HN 0.779 nan 8.190 nan 0.000 0.460 51 E N 2.602 122.895 120.200 0.154 0.000 2.418 51 E HA 0.171 4.520 4.350 -0.003 0.000 0.261 51 E C -0.334 176.350 176.600 0.141 0.000 1.070 51 E CA -0.405 56.084 56.400 0.150 0.000 0.931 51 E CB 1.093 30.914 29.700 0.202 0.000 0.954 51 E HN 0.475 nan 8.360 nan 0.000 0.439 52 V N 4.317 124.290 119.914 0.100 0.000 2.694 52 V HA -0.012 4.106 4.120 -0.003 0.000 0.306 52 V C -1.988 174.196 176.094 0.149 0.000 1.054 52 V CA -1.021 61.330 62.300 0.085 0.000 1.161 52 V CB 0.026 31.873 31.823 0.040 0.000 0.916 52 V HN 0.606 nan 8.190 nan 0.000 0.490 53 P HA 0.342 nan 4.420 nan 0.000 0.265 53 P C 0.199 177.587 177.300 0.148 0.000 1.193 53 P CA 0.544 63.800 63.100 0.260 0.000 0.765 53 P CB 0.641 32.422 31.700 0.136 0.000 0.823 54 G N 0.317 109.174 108.800 0.096 0.000 2.749 54 G HA2 0.363 4.322 3.960 -0.003 0.000 0.300 54 G HA3 0.363 4.322 3.960 -0.003 0.000 0.300 54 G C 0.574 175.387 174.900 -0.144 0.000 1.352 54 G CA -0.237 44.805 45.100 -0.098 0.000 0.789 54 G HN 0.325 nan 8.290 nan 0.000 0.509 55 S N -0.521 115.099 115.700 -0.133 0.000 2.555 55 S HA -0.127 4.342 4.470 -0.003 0.000 0.230 55 S C 1.756 176.275 174.600 -0.136 0.000 0.978 55 S CA 1.515 59.657 58.200 -0.096 0.000 0.934 55 S CB -0.071 63.087 63.200 -0.070 0.000 0.766 55 S HN 0.714 nan 8.310 nan 0.000 0.533 56 Q N 1.005 120.642 119.800 -0.272 0.000 2.482 56 Q HA 0.031 4.369 4.340 -0.003 0.000 0.209 56 Q C -0.433 175.446 176.000 -0.202 0.000 0.961 56 Q CA 0.634 56.258 55.803 -0.298 0.000 0.945 56 Q CB -0.585 27.888 28.738 -0.442 0.000 1.012 56 Q HN 0.790 nan 8.270 nan 0.000 0.515 57 H N 0.921 119.945 119.070 -0.077 0.000 2.469 57 H HA 0.491 5.047 4.556 -0.000 0.000 0.342 57 H C 0.023 175.340 175.328 -0.019 0.000 1.115 57 H CA -1.064 54.953 56.048 -0.052 0.000 1.204 57 H CB 1.635 31.372 29.762 -0.042 0.000 1.492 57 H HN 0.220 nan 8.280 nan 0.000 0.499 58 I N -1.001 119.644 120.570 0.125 0.000 2.797 58 I HA 0.228 4.397 4.170 -0.003 0.000 0.310 58 I C 0.294 176.449 176.117 0.063 0.000 0.990 58 I CA -0.785 60.561 61.300 0.076 0.000 1.228 58 I CB 1.125 39.166 38.000 0.068 0.000 1.406 58 I HN 0.482 nan 8.210 nan 0.000 0.534 59 D N 1.748 122.176 120.400 0.046 0.000 2.116 59 D HA -0.220 4.419 4.640 -0.003 0.000 0.193 59 D C 2.297 178.615 176.300 0.031 0.000 0.998 59 D CA 2.266 56.287 54.000 0.036 0.000 0.836 59 D CB -0.322 40.495 40.800 0.029 0.000 0.951 59 D HN 0.797 nan 8.370 nan 0.000 0.449 60 S N -0.014 115.707 115.700 0.034 0.000 2.442 60 S HA -0.191 4.278 4.470 -0.003 0.000 0.236 60 S C 1.762 176.376 174.600 0.023 0.000 1.007 60 S CA 0.783 59.001 58.200 0.031 0.000 0.965 60 S CB -0.394 62.830 63.200 0.040 0.000 0.773 60 S HN 0.332 nan 8.310 nan 0.000 0.504 61 Q N 0.511 120.322 119.800 0.019 0.000 2.311 61 Q HA 0.076 4.414 4.340 -0.003 0.000 0.203 61 Q C 1.808 177.776 176.000 -0.054 0.000 0.954 61 Q CA 0.546 56.336 55.803 -0.020 0.000 0.885 61 Q CB -0.028 28.678 28.738 -0.053 0.000 0.963 61 Q HN 0.396 nan 8.270 nan 0.000 0.471 62 K N 1.598 121.984 120.400 -0.024 0.000 2.026 62 K HA -0.179 4.139 4.320 -0.003 0.000 0.208 62 K C 1.940 178.531 176.600 -0.015 0.000 1.048 62 K CA 1.638 57.912 56.287 -0.022 0.000 0.929 62 K CB -0.300 32.206 32.500 0.009 0.000 0.713 62 K HN 0.356 nan 8.250 nan 0.000 0.439 63 K N 0.436 120.834 120.400 -0.003 0.000 2.147 63 K HA 0.029 4.348 4.320 -0.003 0.000 0.205 63 K C 2.161 178.760 176.600 -0.001 0.000 1.049 63 K CA 1.343 57.631 56.287 0.002 0.000 0.936 63 K CB -0.285 32.219 32.500 0.007 0.000 0.722 63 K HN 0.012 nan 8.250 nan 0.000 0.446 64 A N 1.707 124.523 122.820 -0.007 0.000 1.969 64 A HA 0.003 4.321 4.320 -0.003 0.000 0.218 64 A C 2.145 179.723 177.584 -0.011 0.000 1.169 64 A CA 0.933 52.967 52.037 -0.005 0.000 0.635 64 A CB -0.527 18.472 19.000 -0.002 0.000 0.810 64 A HN 0.297 nan 8.150 nan 0.000 0.445 65 I N -0.237 120.312 120.570 -0.035 0.000 2.226 65 I HA -0.209 3.959 4.170 -0.003 0.000 0.245 65 I C 2.366 178.485 176.117 0.003 0.000 1.100 65 I CA 1.174 62.453 61.300 -0.034 0.000 1.374 65 I CB -0.269 37.675 38.000 -0.093 0.000 1.057 65 I HN 0.265 nan 8.210 nan 0.000 0.413 66 E N 0.566 120.770 120.200 0.005 0.000 2.077 66 E HA -0.239 4.109 4.350 -0.003 0.000 0.193 66 E C 2.142 178.756 176.600 0.025 0.000 0.989 66 E CA 0.962 57.374 56.400 0.020 0.000 0.800 66 E CB -0.435 29.275 29.700 0.017 0.000 0.746 66 E HN 0.441 nan 8.360 nan 0.000 0.452 67 R N 0.261 120.771 120.500 0.017 0.000 2.081 67 R HA -0.140 4.199 4.340 -0.003 0.000 0.235 67 R C 2.302 178.618 176.300 0.026 0.000 1.131 67 R CA 1.637 57.748 56.100 0.018 0.000 0.960 67 R CB -0.187 30.121 30.300 0.012 0.000 0.856 67 R HN 0.069 nan 8.270 nan 0.000 0.436 68 M N 1.234 120.852 119.600 0.031 0.000 2.117 68 M HA -0.123 4.356 4.480 -0.003 0.000 0.262 68 M C 1.603 177.947 176.300 0.074 0.000 1.065 68 M CA 1.835 57.162 55.300 0.045 0.000 1.114 68 M CB 0.008 32.635 32.600 0.046 0.000 1.361 68 M HN 0.016 nan 8.290 nan 0.000 0.408 69 K N -0.192 120.259 120.400 0.084 0.000 2.097 69 K HA -0.145 4.173 4.320 -0.003 0.000 0.206 69 K C 1.585 178.244 176.600 0.100 0.000 1.049 69 K CA 1.451 57.819 56.287 0.135 0.000 0.933 69 K CB -0.362 32.218 32.500 0.135 0.000 0.717 69 K HN 0.371 nan 8.250 nan 0.000 0.442 70 D N 0.276 120.705 120.400 0.049 0.000 2.123 70 D HA -0.127 4.511 4.640 -0.003 0.000 0.196 70 D C 1.866 178.162 176.300 -0.008 0.000 0.992 70 D CA 1.379 55.385 54.000 0.009 0.000 0.833 70 D CB -0.453 40.352 40.800 0.007 0.000 0.954 70 D HN 0.119 nan 8.370 nan 0.000 0.455 71 T N 1.116 115.679 114.554 0.015 0.000 2.746 71 T HA -0.047 4.302 4.350 -0.003 0.000 0.267 71 T C 2.214 176.925 174.700 0.019 0.000 1.039 71 T CA 0.546 62.655 62.100 0.014 0.000 1.142 71 T CB -0.241 68.642 68.868 0.025 0.000 0.866 71 T HN 0.115 nan 8.240 nan 0.000 0.444 72 L N 0.526 121.784 121.223 0.058 0.000 2.056 72 L HA -0.050 4.288 4.340 -0.003 0.000 0.207 72 L C 2.849 179.686 176.870 -0.056 0.000 1.078 72 L CA 1.307 56.208 54.840 0.102 0.000 0.749 72 L CB -0.534 41.680 42.059 0.258 0.000 0.901 72 L HN 0.174 nan 8.230 nan 0.000 0.433 73 R N 0.789 121.115 120.500 -0.290 0.000 2.073 73 R HA -0.187 4.152 4.340 -0.003 0.000 0.234 73 R C 2.346 178.494 176.300 -0.253 0.000 1.134 73 R CA 1.663 57.367 56.100 -0.661 0.000 0.952 73 R CB -0.252 29.687 30.300 -0.601 0.000 0.850 73 R HN 0.331 nan 8.270 nan 0.000 0.433 74 I N 0.450 120.939 120.570 -0.134 0.000 2.439 74 I HA -0.114 4.054 4.170 -0.003 0.000 0.251 74 I C 2.098 178.182 176.117 -0.054 0.000 1.139 74 I CA 1.114 62.366 61.300 -0.080 0.000 1.438 74 I CB -0.112 37.855 38.000 -0.055 0.000 1.085 74 I HN 0.332 nan 8.210 nan 0.000 0.427 75 A N 0.402 123.208 122.820 -0.024 0.000 1.902 75 A HA -0.317 4.001 4.320 -0.003 0.000 0.217 75 A C 2.224 179.805 177.584 -0.006 0.000 1.181 75 A CA 1.892 53.931 52.037 0.003 0.000 0.623 75 A CB -1.194 17.835 19.000 0.049 0.000 0.818 75 A HN 0.643 nan 8.150 nan 0.000 0.443 76 Y N 0.527 120.776 120.300 -0.085 0.000 2.145 76 Y HA -0.165 4.384 4.550 -0.002 0.000 0.286 76 Y C 1.905 177.753 175.900 -0.088 0.000 1.145 76 Y CA 2.003 60.052 58.100 -0.084 0.000 1.148 76 Y CB -0.346 38.050 38.460 -0.107 0.000 0.981 76 Y HN 0.202 nan 8.280 nan 0.000 0.507 77 L N -0.369 120.711 121.223 -0.238 0.000 2.217 77 L HA -0.133 4.206 4.340 -0.003 0.000 0.211 77 L C 2.214 178.942 176.870 -0.238 0.000 1.107 77 L CA 1.689 56.366 54.840 -0.272 0.000 0.783 77 L CB -0.734 41.267 42.059 -0.098 0.000 0.919 77 L HN 0.394 nan 8.230 nan 0.000 0.442 78 T N -4.512 109.940 114.554 -0.170 0.000 3.107 78 T HA 0.077 4.425 4.350 -0.003 0.000 0.249 78 T C 0.623 175.249 174.700 -0.123 0.000 1.096 78 T CA -0.159 61.868 62.100 -0.121 0.000 1.012 78 T CB -0.039 68.785 68.868 -0.072 0.000 0.977 78 T HN 0.370 nan 8.240 nan 0.000 0.527 79 E N 0.257 120.351 120.200 -0.178 0.000 2.637 79 E HA -0.170 4.178 4.350 -0.003 0.000 0.265 79 E C 0.226 176.800 176.600 -0.044 0.000 1.073 79 E CA 0.056 56.378 56.400 -0.129 0.000 0.778 79 E CB -2.105 27.525 29.700 -0.118 0.000 1.362 79 E HN 0.839 nan 8.360 nan 0.000 0.413 80 A N 1.505 124.309 122.820 -0.026 0.000 2.488 80 A HA 0.171 4.489 4.320 -0.003 0.000 0.249 80 A C 0.514 178.130 177.584 0.053 0.000 1.083 80 A CA 0.085 52.128 52.037 0.010 0.000 0.768 80 A CB 0.509 19.515 19.000 0.011 0.000 1.017 80 A HN 0.224 nan 8.150 nan 0.000 0.496 81 K N 2.669 123.101 120.400 0.053 0.000 2.416 81 K HA 0.285 4.604 4.320 -0.003 0.000 0.283 81 K C -0.760 175.893 176.600 0.087 0.000 1.037 81 K CA -0.148 56.187 56.287 0.080 0.000 0.995 81 K CB 0.270 32.801 32.500 0.053 0.000 0.938 81 K HN 0.430 nan 8.250 nan 0.000 0.475 82 V N 5.282 125.281 119.914 0.142 0.000 2.432 82 V HA 0.013 4.131 4.120 -0.003 0.000 0.271 82 V C 1.388 177.492 176.094 0.017 0.000 1.046 82 V CA -0.117 62.247 62.300 0.107 0.000 0.945 82 V CB 1.123 33.085 31.823 0.231 0.000 0.992 82 V HN 0.958 nan 8.190 nan 0.000 0.471 83 E N 4.728 124.923 120.200 -0.008 0.000 2.011 83 E HA 0.013 4.362 4.350 -0.003 0.000 0.191 83 E C 0.343 176.899 176.600 -0.073 0.000 0.980 83 E CA 0.878 57.258 56.400 -0.034 0.000 0.814 83 E CB 0.370 30.056 29.700 -0.024 0.000 0.775 83 E HN 0.639 nan 8.360 nan 0.000 0.454 84 K N -0.039 120.315 120.400 -0.076 0.000 2.435 84 K HA 0.503 4.821 4.320 -0.003 0.000 0.251 84 K C -1.171 175.352 176.600 -0.128 0.000 0.954 84 K CA -0.586 55.639 56.287 -0.103 0.000 0.820 84 K CB 2.269 34.721 32.500 -0.080 0.000 1.292 84 K HN 0.043 nan 8.250 nan 0.000 0.436 85 L N 1.229 122.349 121.223 -0.173 0.000 2.346 85 L HA 0.467 4.806 4.340 -0.003 0.000 0.276 85 L C -0.700 176.074 176.870 -0.161 0.000 1.006 85 L CA -1.048 53.666 54.840 -0.210 0.000 0.817 85 L CB 1.894 43.697 42.059 -0.426 0.000 1.272 85 L HN 0.673 nan 8.230 nan 0.000 0.421 86 c N 5.019 123.510 118.600 -0.182 0.000 2.307 86 c HA 0.751 5.319 4.570 -0.003 0.000 0.340 86 c C 0.142 174.065 174.090 -0.279 0.000 1.275 86 c CA -0.419 55.773 56.329 -0.229 0.000 1.811 86 c CB -0.005 42.342 42.510 -0.272 0.000 2.372 86 c HN 0.615 nan 8.230 nan 0.000 0.531 87 V N 4.698 124.471 119.914 -0.234 0.000 2.962 87 V HA 0.683 4.801 4.120 -0.003 0.000 0.313 87 V C -0.797 175.147 176.094 -0.251 0.000 1.099 87 V CA -0.910 61.302 62.300 -0.148 0.000 0.971 87 V CB 1.646 33.581 31.823 0.187 0.000 1.028 87 V HN 0.923 nan 8.190 nan 0.000 0.430 88 W N 3.555 124.871 121.300 0.027 0.000 2.311 88 W HA 0.316 4.976 4.660 -0.000 0.000 0.310 88 W C 0.564 177.066 176.519 -0.029 0.000 1.274 88 W CA -0.022 57.330 57.345 0.012 0.000 1.215 88 W CB 1.188 30.680 29.460 0.053 0.000 1.227 88 W HN 1.024 nan 8.180 nan 0.000 0.523 89 N N 1.191 119.927 118.700 0.060 0.000 2.270 89 N HA -0.144 4.595 4.740 -0.003 0.000 0.198 89 N C 0.358 175.951 175.510 0.138 0.000 1.117 89 N CA 0.066 53.024 53.050 -0.153 0.000 0.845 89 N CB -0.465 37.816 38.487 -0.343 0.000 0.980 89 N HN 0.261 nan 8.380 nan 0.000 0.486 90 N N 0.234 119.056 118.700 0.202 0.000 2.276 90 N HA 0.046 4.784 4.740 -0.003 0.000 0.212 90 N C -0.594 175.010 175.510 0.158 0.000 1.127 90 N CA 0.006 53.157 53.050 0.169 0.000 0.834 90 N CB 0.290 38.863 38.487 0.143 0.000 1.014 90 N HN -0.013 nan 8.380 nan 0.000 0.491 91 K N 0.177 120.711 120.400 0.223 0.000 2.435 91 K HA 0.426 4.745 4.320 -0.003 0.000 0.251 91 K C -0.688 176.047 176.600 0.224 0.000 0.954 91 K CA -0.382 56.017 56.287 0.187 0.000 0.820 91 K CB 2.009 34.620 32.500 0.184 0.000 1.292 91 K HN 0.250 nan 8.250 nan 0.000 0.436 92 T N -0.841 113.786 114.554 0.122 0.000 2.841 92 T HA 0.550 4.899 4.350 -0.003 0.000 0.285 92 T C -2.440 172.277 174.700 0.028 0.000 0.991 92 T CA -1.830 60.304 62.100 0.056 0.000 0.966 92 T CB 1.305 70.181 68.868 0.015 0.000 0.962 92 T HN 0.152 nan 8.240 nan 0.000 0.438 93 P HA 0.149 nan 4.420 nan 0.000 0.269 93 P C 0.003 177.376 177.300 0.121 0.000 1.217 93 P CA -0.283 62.794 63.100 -0.040 0.000 0.783 93 P CB 0.111 31.777 31.700 -0.056 0.000 0.898 94 H N -0.425 118.710 119.070 0.109 0.000 3.038 94 H HA 0.232 4.786 4.556 -0.004 0.000 0.338 94 H C 0.288 175.815 175.328 0.332 0.000 1.041 94 H CA -0.516 55.688 56.048 0.260 0.000 1.394 94 H CB 0.383 30.371 29.762 0.377 0.000 1.357 94 H HN 0.440 nan 8.280 nan 0.000 0.600 95 A N 4.479 127.588 122.820 0.481 0.000 2.292 95 A HA 0.340 4.659 4.320 -0.003 0.000 0.319 95 A C 0.071 177.904 177.584 0.415 0.000 1.206 95 A CA -0.693 51.605 52.037 0.435 0.000 0.835 95 A CB 0.303 19.573 19.000 0.449 0.000 1.164 95 A HN 0.658 nan 8.150 nan 0.000 0.505 96 I N 2.408 123.156 120.570 0.297 0.000 2.533 96 I HA 0.167 4.335 4.170 -0.003 0.000 0.284 96 I C 1.293 177.471 176.117 0.100 0.000 1.109 96 I CA 0.195 61.572 61.300 0.128 0.000 1.412 96 I CB 1.460 39.517 38.000 0.095 0.000 1.396 96 I HN 0.800 nan 8.210 nan 0.000 0.543 97 A N 5.396 128.079 122.820 -0.227 0.000 2.055 97 A HA 0.714 5.032 4.320 -0.003 0.000 0.205 97 A C 0.779 178.205 177.584 -0.264 0.000 1.235 97 A CA 0.680 52.441 52.037 -0.461 0.000 0.822 97 A CB 0.314 18.522 19.000 -1.321 0.000 0.903 97 A HN 0.755 nan 8.150 nan 0.000 0.473 98 A N -1.039 121.649 122.820 -0.220 0.000 2.612 98 A HA 0.686 5.005 4.320 -0.003 0.000 0.293 98 A C -1.364 176.154 177.584 -0.109 0.000 1.075 98 A CA -0.247 51.706 52.037 -0.141 0.000 0.680 98 A CB 0.684 19.594 19.000 -0.151 0.000 1.279 98 A HN 0.674 nan 8.150 nan 0.000 0.411 99 I N 0.902 121.432 120.570 -0.067 0.000 2.686 99 I HA 0.688 4.856 4.170 -0.003 0.000 0.295 99 I C -0.386 175.709 176.117 -0.037 0.000 1.114 99 I CA -0.357 60.913 61.300 -0.050 0.000 1.038 99 I CB 2.309 40.301 38.000 -0.012 0.000 1.238 99 I HN 0.899 nan 8.210 nan 0.000 0.420 100 S N 7.129 122.808 115.700 -0.036 0.000 2.513 100 S HA 0.727 5.195 4.470 -0.003 0.000 0.299 100 S C -0.839 173.756 174.600 -0.008 0.000 1.087 100 S CA -0.884 57.302 58.200 -0.023 0.000 1.012 100 S CB 1.900 65.081 63.200 -0.031 0.000 1.044 100 S HN 0.613 nan 8.310 nan 0.000 0.485 101 M N 2.381 121.981 119.600 0.001 0.000 2.321 101 M HA 0.779 5.257 4.480 -0.003 0.000 0.315 101 M C -0.482 175.821 176.300 0.005 0.000 1.052 101 M CA -0.432 54.874 55.300 0.011 0.000 0.936 101 M CB 2.119 34.730 32.600 0.018 0.000 1.639 101 M HN 1.065 nan 8.290 nan 0.000 0.433 102 A N 3.200 126.025 122.820 0.007 0.000 2.586 102 A HA 0.631 4.949 4.320 -0.003 0.000 0.291 102 A C -1.670 175.918 177.584 0.007 0.000 1.062 102 A CA -0.929 51.110 52.037 0.003 0.000 0.666 102 A CB 1.424 20.422 19.000 -0.003 0.000 1.281 102 A HN 0.894 nan 8.150 nan 0.000 0.421 103 N N 0.000 118.703 118.700 0.006 0.000 1.763 103 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 103 N CA 0.000 53.055 53.050 0.008 0.000 0.885 103 N CB 0.000 38.491 38.487 0.006 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667