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 1ocz_1_R DATA FIRST_RESID 1 DATA SEQUENCE SHGSHETDEE FDARWVTYFN KPDIDAWELR KGMNTLVGYD LVPEPKIIDA DATA SEQUENCE ALRACRRLND FASAVRILEV VKDKAGPHKE IYPYVIQELR PTLNELGIST DATA SEQUENCE PEELGLDKV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.441 174.600 -0.265 0.000 1.055 1 S CA 0.000 58.014 58.200 -0.310 0.000 1.107 1 S CB 0.000 62.921 63.200 -0.465 0.000 0.593 2 H N 2.765 121.798 119.070 -0.061 0.000 2.848 2 H HA 0.541 5.097 4.556 0.000 0.000 0.317 2 H C 1.554 176.802 175.328 -0.134 0.000 1.046 2 H CA 0.581 56.595 56.048 -0.057 0.000 1.470 2 H CB 0.326 30.074 29.762 -0.023 0.000 1.483 2 H HN 1.060 nan 8.280 nan 0.000 0.548 3 G N 2.687 111.432 108.800 -0.092 0.000 2.205 3 G HA2 -0.403 3.557 3.960 0.000 0.000 0.269 3 G HA3 -0.403 3.557 3.960 0.000 0.000 0.269 3 G C 0.504 175.075 174.900 -0.548 0.000 0.977 3 G CA 0.602 45.560 45.100 -0.236 0.000 0.652 3 G HN 0.805 nan 8.290 nan 0.000 0.539 4 S N 1.459 116.829 115.700 -0.550 0.000 2.700 4 S HA 0.528 4.998 4.470 0.000 0.000 0.321 4 S C -0.064 174.242 174.600 -0.491 0.000 1.161 4 S CA -0.590 57.378 58.200 -0.387 0.000 1.078 4 S CB 0.334 63.397 63.200 -0.227 0.000 1.302 4 S HN 0.418 nan 8.310 nan 0.000 0.540 5 H N 2.629 121.701 119.070 0.004 0.000 2.547 5 H HA 0.389 4.945 4.556 0.000 0.000 0.342 5 H C 0.217 175.548 175.328 0.006 0.000 1.048 5 H CA -0.785 55.265 56.048 0.003 0.000 1.204 5 H CB 1.276 31.036 29.762 -0.003 0.000 1.493 5 H HN 0.806 nan 8.280 nan 0.000 0.511 6 E N 1.384 121.665 120.200 0.135 0.000 2.283 6 E HA 0.298 4.648 4.350 0.000 0.000 0.267 6 E C -0.108 176.542 176.600 0.083 0.000 1.045 6 E CA -0.879 55.577 56.400 0.094 0.000 0.884 6 E CB 1.183 30.946 29.700 0.105 0.000 1.106 6 E HN 0.535 nan 8.360 nan 0.000 0.408 7 T N -0.553 114.043 114.554 0.070 0.000 2.868 7 T HA 0.036 4.386 4.350 0.000 0.000 0.292 7 T C 0.654 175.404 174.700 0.083 0.000 1.028 7 T CA -0.453 61.680 62.100 0.055 0.000 1.059 7 T CB 0.836 69.732 68.868 0.046 0.000 0.991 7 T HN 0.377 nan 8.240 nan 0.000 0.531 8 D N 1.278 121.711 120.400 0.056 0.000 2.133 8 D HA -0.144 4.496 4.640 0.000 0.000 0.192 8 D C 1.944 178.345 176.300 0.168 0.000 1.001 8 D CA 1.872 55.922 54.000 0.084 0.000 0.844 8 D CB -0.228 40.595 40.800 0.038 0.000 0.944 8 D HN 0.799 nan 8.370 nan 0.000 0.447 9 E N 0.857 121.129 120.200 0.119 0.000 2.077 9 E HA -0.146 4.204 4.350 0.000 0.000 0.193 9 E C 2.033 178.711 176.600 0.130 0.000 0.989 9 E CA 0.922 57.392 56.400 0.118 0.000 0.800 9 E CB -0.284 29.462 29.700 0.077 0.000 0.746 9 E HN 0.448 nan 8.360 nan 0.000 0.452 10 E N -0.330 119.940 120.200 0.117 0.000 2.204 10 E HA -0.158 4.192 4.350 0.000 0.000 0.195 10 E C 1.663 178.336 176.600 0.121 0.000 0.990 10 E CA 0.689 57.144 56.400 0.092 0.000 0.821 10 E CB -0.170 29.572 29.700 0.070 0.000 0.750 10 E HN 0.244 nan 8.360 nan 0.000 0.477 11 F N 2.231 122.208 119.950 0.044 0.000 2.074 11 F HA -0.161 4.366 4.527 0.000 0.000 0.293 11 F C 1.750 177.672 175.800 0.202 0.000 1.116 11 F CA 1.479 59.532 58.000 0.089 0.000 1.212 11 F CB -0.044 39.011 39.000 0.092 0.000 0.998 11 F HN -0.137 nan 8.300 nan 0.000 0.471 12 D N 0.909 121.510 120.400 0.336 0.000 2.123 12 D HA -0.216 4.424 4.640 0.000 0.000 0.196 12 D C 2.351 178.740 176.300 0.147 0.000 0.992 12 D CA 1.512 55.662 54.000 0.251 0.000 0.833 12 D CB -0.780 40.174 40.800 0.258 0.000 0.954 12 D HN 0.422 nan 8.370 nan 0.000 0.455 13 A N 1.380 124.257 122.820 0.095 0.000 1.841 13 A HA -0.231 4.089 4.320 0.000 0.000 0.216 13 A C 2.201 179.781 177.584 -0.006 0.000 1.199 13 A CA 1.994 54.063 52.037 0.053 0.000 0.621 13 A CB -0.800 18.221 19.000 0.035 0.000 0.835 13 A HN 0.169 nan 8.150 nan 0.000 0.445 14 R N -1.675 118.755 120.500 -0.116 0.000 2.174 14 R HA -0.247 4.093 4.340 0.000 0.000 0.253 14 R C 1.918 177.983 176.300 -0.393 0.000 1.165 14 R CA 2.190 58.116 56.100 -0.289 0.000 0.984 14 R CB -0.344 29.696 30.300 -0.433 0.000 0.873 14 R HN 0.756 nan 8.270 nan 0.000 0.456 15 W N -0.994 120.211 121.300 -0.160 0.000 2.480 15 W HA -0.014 4.646 4.660 0.000 0.000 0.299 15 W C 2.181 178.801 176.519 0.168 0.000 1.187 15 W CA 0.200 57.499 57.345 -0.076 0.000 1.347 15 W CB -0.234 29.130 29.460 -0.160 0.000 1.121 15 W HN -0.162 nan 8.180 nan 0.000 0.533 16 V N 0.407 120.537 119.914 0.360 0.000 2.332 16 V HA -0.342 3.778 4.120 0.000 0.000 0.248 16 V C 2.061 178.296 176.094 0.236 0.000 1.055 16 V CA 2.456 64.939 62.300 0.305 0.000 1.038 16 V CB -1.352 30.583 31.823 0.187 0.000 0.651 16 V HN 0.207 nan 8.190 nan 0.000 0.450 17 T N -0.922 113.714 114.554 0.137 0.000 2.674 17 T HA -0.254 4.096 4.350 0.000 0.000 0.265 17 T C 1.735 176.476 174.700 0.068 0.000 1.039 17 T CA 2.097 64.240 62.100 0.072 0.000 1.150 17 T CB -0.455 68.420 68.868 0.012 0.000 0.864 17 T HN 0.566 nan 8.240 nan 0.000 0.427 18 Y N 1.268 121.509 120.300 -0.097 0.000 2.102 18 Y HA -0.248 4.302 4.550 0.000 0.000 0.280 18 Y C 1.802 177.626 175.900 -0.128 0.000 1.178 18 Y CA 1.363 59.342 58.100 -0.202 0.000 1.146 18 Y CB -0.656 37.553 38.460 -0.418 0.000 0.968 18 Y HN 0.180 nan 8.280 nan 0.000 0.504 19 F N 0.204 120.238 119.950 0.139 0.000 2.407 19 F HA -0.096 4.431 4.527 0.000 0.000 0.299 19 F C 1.870 177.651 175.800 -0.030 0.000 1.097 19 F CA 1.057 59.077 58.000 0.033 0.000 1.422 19 F CB -0.494 38.611 39.000 0.174 0.000 1.067 19 F HN 0.112 nan 8.300 nan 0.000 0.539 20 N N 0.512 119.299 118.700 0.146 0.000 2.461 20 N HA -0.071 4.669 4.740 0.000 0.000 0.188 20 N C 0.491 176.010 175.510 0.015 0.000 1.134 20 N CA 0.206 53.304 53.050 0.080 0.000 0.878 20 N CB -0.195 38.338 38.487 0.076 0.000 0.972 20 N HN 0.177 nan 8.380 nan 0.000 0.456 21 K N 3.150 123.522 120.400 -0.047 0.000 2.437 21 K HA -0.025 4.295 4.320 0.000 0.000 0.277 21 K C -1.317 175.263 176.600 -0.034 0.000 1.073 21 K CA -0.806 55.441 56.287 -0.066 0.000 1.105 21 K CB 1.056 33.472 32.500 -0.139 0.000 0.881 21 K HN 0.008 nan 8.250 nan 0.000 0.475 22 P HA -0.201 nan 4.420 nan 0.000 0.215 22 P C 0.112 177.410 177.300 -0.003 0.000 1.153 22 P CA 1.429 64.528 63.100 -0.002 0.000 0.853 22 P CB 0.044 31.744 31.700 -0.000 0.000 0.788 23 D N -0.542 119.850 120.400 -0.013 0.000 2.324 23 D HA -0.001 4.639 4.640 0.000 0.000 0.235 23 D C 0.986 177.279 176.300 -0.011 0.000 1.095 23 D CA -0.505 53.490 54.000 -0.009 0.000 0.871 23 D CB -0.832 39.962 40.800 -0.011 0.000 0.906 23 D HN 0.245 nan 8.370 nan 0.000 0.522 24 I N 2.503 123.058 120.570 -0.024 0.000 2.683 24 I HA -0.083 4.087 4.170 0.000 0.000 0.286 24 I C 0.231 176.360 176.117 0.021 0.000 1.175 24 I CA 0.121 61.401 61.300 -0.032 0.000 1.429 24 I CB 0.390 38.346 38.000 -0.072 0.000 1.371 24 I HN 0.044 nan 8.210 nan 0.000 0.569 25 D N 6.207 126.639 120.400 0.053 0.000 2.449 25 D HA 0.296 4.936 4.640 0.000 0.000 0.250 25 D C 0.661 177.037 176.300 0.127 0.000 1.050 25 D CA -0.203 53.848 54.000 0.085 0.000 1.024 25 D CB 1.657 42.512 40.800 0.092 0.000 1.218 25 D HN 0.556 nan 8.370 nan 0.000 0.566 26 A N 0.562 123.457 122.820 0.126 0.000 1.896 26 A HA -0.242 4.078 4.320 0.000 0.000 0.220 26 A C 1.955 179.646 177.584 0.178 0.000 1.206 26 A CA 2.083 54.200 52.037 0.132 0.000 0.647 26 A CB -1.599 17.469 19.000 0.115 0.000 0.828 26 A HN 0.825 nan 8.150 nan 0.000 0.455 27 W N 0.723 122.052 121.300 0.048 0.000 2.301 27 W HA -0.259 4.401 4.660 0.000 0.000 0.325 27 W C 2.253 178.824 176.519 0.087 0.000 1.250 27 W CA 2.428 59.808 57.345 0.058 0.000 1.261 27 W CB -0.355 29.132 29.460 0.045 0.000 1.157 27 W HN 0.534 nan 8.180 nan 0.000 0.473 28 E N -0.260 120.187 120.200 0.411 0.000 2.110 28 E HA -0.271 4.079 4.350 0.000 0.000 0.193 28 E C 2.189 178.900 176.600 0.185 0.000 0.988 28 E CA 1.272 57.846 56.400 0.289 0.000 0.804 28 E CB -0.725 29.104 29.700 0.215 0.000 0.745 28 E HN 0.274 nan 8.360 nan 0.000 0.458 29 L N 1.169 122.488 121.223 0.160 0.000 2.046 29 L HA -0.171 4.169 4.340 0.000 0.000 0.208 29 L C 2.208 179.199 176.870 0.201 0.000 1.077 29 L CA 1.713 56.695 54.840 0.236 0.000 0.747 29 L CB -0.246 41.915 42.059 0.171 0.000 0.896 29 L HN 0.103 nan 8.230 nan 0.000 0.432 30 R N -0.122 120.407 120.500 0.049 0.000 2.057 30 R HA -0.209 4.131 4.340 0.000 0.000 0.229 30 R C 2.245 178.479 176.300 -0.110 0.000 1.136 30 R CA 1.531 57.607 56.100 -0.041 0.000 0.952 30 R CB -0.261 29.971 30.300 -0.114 0.000 0.848 30 R HN 0.178 nan 8.270 nan 0.000 0.430 31 K N 0.518 120.749 120.400 -0.280 0.000 2.034 31 K HA -0.159 4.161 4.320 0.000 0.000 0.214 31 K C 1.923 178.465 176.600 -0.098 0.000 1.051 31 K CA 2.094 58.165 56.287 -0.361 0.000 0.931 31 K CB -0.987 31.118 32.500 -0.657 0.000 0.715 31 K HN 0.218 nan 8.250 nan 0.000 0.446 32 G N 0.694 109.557 108.800 0.106 0.000 2.586 32 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 32 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 32 G C 1.443 176.391 174.900 0.080 0.000 1.216 32 G CA 1.545 46.731 45.100 0.144 0.000 0.786 32 G HN 0.244 nan 8.290 nan 0.000 0.583 33 M N 0.961 120.695 119.600 0.223 0.000 2.065 33 M HA -0.045 4.435 4.480 0.000 0.000 0.259 33 M C 2.302 178.549 176.300 -0.088 0.000 1.069 33 M CA 0.994 56.325 55.300 0.052 0.000 1.110 33 M CB -1.516 31.105 32.600 0.035 0.000 1.328 33 M HN 0.162 nan 8.290 nan 0.000 0.405 34 N N -0.109 118.537 118.700 -0.090 0.000 2.348 34 N HA -0.107 4.633 4.740 0.000 0.000 0.185 34 N C 1.602 177.010 175.510 -0.168 0.000 1.019 34 N CA 1.419 54.394 53.050 -0.126 0.000 0.880 34 N CB -0.345 38.065 38.487 -0.129 0.000 0.965 34 N HN 0.406 nan 8.380 nan 0.000 0.437 35 T N 0.635 115.076 114.554 -0.188 0.000 2.939 35 T HA 0.060 4.410 4.350 0.000 0.000 0.254 35 T C 1.822 176.253 174.700 -0.448 0.000 1.041 35 T CA -0.035 61.920 62.100 -0.242 0.000 1.142 35 T CB -0.027 68.782 68.868 -0.098 0.000 0.874 35 T HN 0.011 nan 8.240 nan 0.000 0.452 36 L N 1.600 122.554 121.223 -0.448 0.000 2.191 36 L HA 0.054 4.394 4.340 0.000 0.000 0.212 36 L C 2.174 178.865 176.870 -0.298 0.000 1.103 36 L CA 1.216 55.773 54.840 -0.472 0.000 0.769 36 L CB -0.515 41.214 42.059 -0.551 0.000 0.908 36 L HN 0.076 nan 8.230 nan 0.000 0.438 37 V N -0.640 119.123 119.914 -0.252 0.000 2.970 37 V HA -0.083 4.037 4.120 0.000 0.000 0.260 37 V C 2.357 178.344 176.094 -0.178 0.000 1.100 37 V CA 1.310 63.510 62.300 -0.166 0.000 1.122 37 V CB -0.951 30.793 31.823 -0.131 0.000 0.721 37 V HN 0.599 nan 8.190 nan 0.000 0.483 38 G N -1.660 106.954 108.800 -0.310 0.000 2.511 38 G HA2 -0.082 3.878 3.960 0.000 0.000 0.217 38 G HA3 -0.082 3.878 3.960 0.000 0.000 0.217 38 G C 0.487 175.290 174.900 -0.162 0.000 1.133 38 G CA 0.038 44.984 45.100 -0.257 0.000 0.792 38 G HN 0.432 nan 8.290 nan 0.000 0.539 39 Y N 0.133 120.429 120.300 -0.006 0.000 2.281 39 Y HA 0.316 4.866 4.550 0.000 0.000 0.337 39 Y C 0.318 176.193 175.900 -0.041 0.000 1.304 39 Y CA -1.835 56.254 58.100 -0.018 0.000 1.465 39 Y CB 0.443 38.900 38.460 -0.005 0.000 1.350 39 Y HN -0.082 nan 8.280 nan 0.000 0.575 40 D N 1.778 122.257 120.400 0.131 0.000 2.741 40 D HA 0.399 5.039 4.640 0.000 0.000 0.233 40 D C -1.729 174.582 176.300 0.018 0.000 1.160 40 D CA -0.058 53.967 54.000 0.042 0.000 1.003 40 D CB -1.094 39.711 40.800 0.008 0.000 1.064 40 D HN 0.400 nan 8.370 nan 0.000 0.503 41 L N -0.740 120.509 121.223 0.044 0.000 2.845 41 L HA 0.401 4.741 4.340 0.000 0.000 0.256 41 L C -1.159 175.747 176.870 0.061 0.000 0.968 41 L CA -1.235 53.628 54.840 0.039 0.000 0.944 41 L CB 0.635 42.699 42.059 0.008 0.000 1.494 41 L HN -0.256 nan 8.230 nan 0.000 0.419 42 V N 1.795 121.748 119.914 0.065 0.000 2.498 42 V HA 0.517 4.637 4.120 0.000 0.000 0.279 42 V C -1.817 174.330 176.094 0.087 0.000 1.048 42 V CA -1.104 61.238 62.300 0.069 0.000 0.967 42 V CB 1.074 32.949 31.823 0.087 0.000 0.988 42 V HN 0.794 nan 8.190 nan 0.000 0.473 43 P HA 0.070 nan 4.420 nan 0.000 0.266 43 P C -0.003 177.364 177.300 0.111 0.000 1.195 43 P CA -0.156 63.001 63.100 0.095 0.000 0.768 43 P CB 0.394 32.110 31.700 0.028 0.000 0.838 44 E N 4.006 124.292 120.200 0.143 0.000 2.442 44 E HA -0.058 4.292 4.350 0.000 0.000 0.262 44 E C -1.456 175.210 176.600 0.110 0.000 1.004 44 E CA -1.024 55.464 56.400 0.146 0.000 0.928 44 E CB 0.028 29.826 29.700 0.164 0.000 0.937 44 E HN 0.302 nan 8.360 nan 0.000 0.446 45 P HA -0.228 nan 4.420 nan 0.000 0.217 45 P C 1.082 178.400 177.300 0.030 0.000 1.148 45 P CA 2.016 65.141 63.100 0.041 0.000 0.828 45 P CB 0.153 31.853 31.700 -0.000 0.000 0.783 46 K N -0.514 119.924 120.400 0.062 0.000 2.147 46 K HA -0.081 4.239 4.320 0.000 0.000 0.205 46 K C 1.909 178.554 176.600 0.075 0.000 1.049 46 K CA 1.432 57.758 56.287 0.064 0.000 0.936 46 K CB -0.946 31.604 32.500 0.082 0.000 0.722 46 K HN 0.160 nan 8.250 nan 0.000 0.446 47 I N 1.057 121.684 120.570 0.095 0.000 2.333 47 I HA -0.179 3.991 4.170 0.000 0.000 0.246 47 I C 2.172 178.266 176.117 -0.039 0.000 1.106 47 I CA 0.592 61.961 61.300 0.115 0.000 1.411 47 I CB -0.273 37.823 38.000 0.160 0.000 1.082 47 I HN 0.073 nan 8.210 nan 0.000 0.420 48 I N 0.893 121.430 120.570 -0.056 0.000 2.361 48 I HA -0.291 3.879 4.170 0.000 0.000 0.251 48 I C 2.346 178.385 176.117 -0.130 0.000 1.133 48 I CA 1.523 62.747 61.300 -0.125 0.000 1.413 48 I CB -1.280 36.682 38.000 -0.062 0.000 1.073 48 I HN 0.379 nan 8.210 nan 0.000 0.424 49 D N 1.262 121.621 120.400 -0.069 0.000 2.078 49 D HA -0.170 4.470 4.640 0.000 0.000 0.193 49 D C 2.151 178.414 176.300 -0.062 0.000 0.990 49 D CA 1.778 55.747 54.000 -0.053 0.000 0.827 49 D CB 0.306 41.094 40.800 -0.019 0.000 0.975 49 D HN 0.240 nan 8.370 nan 0.000 0.451 50 A N 1.017 123.817 122.820 -0.033 0.000 1.948 50 A HA -0.135 4.185 4.320 0.000 0.000 0.220 50 A C 2.412 179.943 177.584 -0.090 0.000 1.177 50 A CA 2.823 54.864 52.037 0.007 0.000 0.636 50 A CB -0.857 18.224 19.000 0.136 0.000 0.815 50 A HN 0.391 nan 8.150 nan 0.000 0.449 51 A N -0.726 121.874 122.820 -0.368 0.000 1.968 51 A HA 0.111 4.431 4.320 0.000 0.000 0.217 51 A C 2.128 179.564 177.584 -0.246 0.000 1.169 51 A CA 1.186 52.880 52.037 -0.572 0.000 0.638 51 A CB -0.443 17.910 19.000 -1.080 0.000 0.812 51 A HN 0.470 nan 8.150 nan 0.000 0.446 52 L N -0.974 120.143 121.223 -0.177 0.000 2.056 52 L HA -0.184 4.156 4.340 0.000 0.000 0.207 52 L C 2.906 179.746 176.870 -0.051 0.000 1.078 52 L CA 1.335 56.114 54.840 -0.102 0.000 0.749 52 L CB -0.458 41.554 42.059 -0.078 0.000 0.901 52 L HN 0.396 nan 8.230 nan 0.000 0.433 53 R N -0.051 120.427 120.500 -0.036 0.000 2.061 53 R HA -0.108 4.232 4.340 0.000 0.000 0.230 53 R C 2.407 178.715 176.300 0.013 0.000 1.140 53 R CA 1.317 57.416 56.100 -0.001 0.000 0.940 53 R CB -0.622 29.683 30.300 0.009 0.000 0.839 53 R HN 0.297 nan 8.270 nan 0.000 0.429 54 A N 0.836 123.670 122.820 0.023 0.000 2.032 54 A HA -0.226 4.094 4.320 0.000 0.000 0.221 54 A C 2.387 179.995 177.584 0.040 0.000 1.165 54 A CA 1.590 53.659 52.037 0.053 0.000 0.645 54 A CB -0.932 18.140 19.000 0.120 0.000 0.807 54 A HN 0.482 nan 8.150 nan 0.000 0.453 55 C N -1.443 117.865 119.300 0.013 0.000 2.429 55 C HA -0.051 4.409 4.460 0.000 0.000 0.277 55 C C 2.805 177.815 174.990 0.033 0.000 1.262 55 C CA 1.359 60.385 59.018 0.012 0.000 1.733 55 C CB -1.115 26.609 27.740 -0.026 0.000 2.010 55 C HN 0.796 nan 8.230 nan 0.000 0.483 56 R N 1.288 121.808 120.500 0.035 0.000 2.080 56 R HA -0.100 4.240 4.340 0.000 0.000 0.236 56 R C 2.283 178.608 176.300 0.042 0.000 1.137 56 R CA 1.709 57.838 56.100 0.047 0.000 0.943 56 R CB -0.650 29.674 30.300 0.041 0.000 0.846 56 R HN 0.440 nan 8.270 nan 0.000 0.431 57 R N -0.233 120.289 120.500 0.036 0.000 2.103 57 R HA -0.105 4.236 4.340 0.000 0.000 0.242 57 R C 1.793 178.115 176.300 0.037 0.000 1.142 57 R CA 1.933 58.053 56.100 0.034 0.000 0.960 57 R CB -0.417 29.903 30.300 0.034 0.000 0.858 57 R HN 0.284 nan 8.270 nan 0.000 0.439 58 L N 0.962 122.210 121.223 0.042 0.000 2.627 58 L HA 0.084 4.424 4.340 0.000 0.000 0.232 58 L C -0.121 176.777 176.870 0.047 0.000 1.150 58 L CA -0.161 54.706 54.840 0.045 0.000 0.917 58 L CB -0.226 41.864 42.059 0.051 0.000 1.104 58 L HN 0.222 nan 8.230 nan 0.000 0.445 59 N N 1.539 120.268 118.700 0.049 0.000 2.705 59 N HA -0.218 4.522 4.740 0.000 0.000 0.255 59 N C -0.310 175.245 175.510 0.074 0.000 1.008 59 N CA 0.877 53.962 53.050 0.059 0.000 0.742 59 N CB -0.841 37.675 38.487 0.048 0.000 0.906 59 N HN 0.356 nan 8.380 nan 0.000 0.541 60 D N -0.119 120.326 120.400 0.075 0.000 2.461 60 D HA 0.193 4.833 4.640 0.000 0.000 0.240 60 D C 0.541 176.892 176.300 0.085 0.000 1.094 60 D CA -0.608 53.435 54.000 0.071 0.000 0.868 60 D CB 0.135 40.955 40.800 0.034 0.000 1.062 60 D HN 0.086 nan 8.370 nan 0.000 0.530 61 F N 3.989 123.941 119.950 0.004 0.000 2.149 61 F HA 0.076 4.603 4.527 0.000 0.000 0.294 61 F C 1.961 177.760 175.800 -0.001 0.000 1.095 61 F CA 1.428 59.428 58.000 0.000 0.000 1.276 61 F CB -0.198 38.802 39.000 0.000 0.000 1.023 61 F HN 0.394 nan 8.300 nan 0.000 0.480 62 A N 0.079 122.823 122.820 -0.126 0.000 1.869 62 A HA -0.254 4.066 4.320 0.000 0.000 0.218 62 A C 2.389 179.832 177.584 -0.236 0.000 1.203 62 A CA 2.551 54.467 52.037 -0.202 0.000 0.638 62 A CB -1.507 17.478 19.000 -0.024 0.000 0.831 62 A HN 0.466 nan 8.150 nan 0.000 0.450 63 S N -0.295 115.322 115.700 -0.138 0.000 2.374 63 S HA -0.132 4.338 4.470 0.000 0.000 0.227 63 S C 2.275 176.776 174.600 -0.166 0.000 1.037 63 S CA 1.392 59.522 58.200 -0.116 0.000 1.024 63 S CB -0.584 62.581 63.200 -0.058 0.000 0.861 63 S HN 0.871 nan 8.310 nan 0.000 0.456 64 A N 0.920 123.609 122.820 -0.218 0.000 1.940 64 A HA -0.079 4.241 4.320 0.000 0.000 0.219 64 A C 2.341 179.763 177.584 -0.270 0.000 1.176 64 A CA 1.665 53.566 52.037 -0.228 0.000 0.631 64 A CB -0.838 18.030 19.000 -0.220 0.000 0.814 64 A HN 0.365 nan 8.150 nan 0.000 0.446 65 V N -0.117 119.550 119.914 -0.411 0.000 2.270 65 V HA -0.228 3.892 4.120 0.000 0.000 0.245 65 V C 2.636 178.625 176.094 -0.174 0.000 1.043 65 V CA 2.244 64.354 62.300 -0.317 0.000 1.014 65 V CB -0.786 30.784 31.823 -0.420 0.000 0.645 65 V HN 0.722 nan 8.190 nan 0.000 0.447 66 R N 0.152 120.554 120.500 -0.163 0.000 2.127 66 R HA -0.145 4.195 4.340 0.000 0.000 0.238 66 R C 2.149 178.389 176.300 -0.101 0.000 1.134 66 R CA 1.713 57.746 56.100 -0.112 0.000 0.975 66 R CB -0.407 29.835 30.300 -0.096 0.000 0.865 66 R HN 0.486 nan 8.270 nan 0.000 0.447 67 I N 0.538 121.041 120.570 -0.112 0.000 2.226 67 I HA -0.301 3.869 4.170 0.000 0.000 0.245 67 I C 1.994 178.067 176.117 -0.073 0.000 1.100 67 I CA 1.271 62.509 61.300 -0.102 0.000 1.374 67 I CB -0.187 37.736 38.000 -0.128 0.000 1.057 67 I HN 0.282 nan 8.210 nan 0.000 0.413 68 L N 0.151 121.341 121.223 -0.055 0.000 2.201 68 L HA -0.175 4.165 4.340 0.000 0.000 0.212 68 L C 2.422 179.292 176.870 -0.001 0.000 1.105 68 L CA 1.143 55.999 54.840 0.027 0.000 0.775 68 L CB -0.520 41.576 42.059 0.063 0.000 0.913 68 L HN 0.278 nan 8.230 nan 0.000 0.440 69 E N -0.301 119.860 120.200 -0.065 0.000 2.051 69 E HA -0.203 4.147 4.350 0.000 0.000 0.192 69 E C 2.326 178.842 176.600 -0.139 0.000 0.991 69 E CA 1.206 57.535 56.400 -0.118 0.000 0.799 69 E CB -0.166 29.476 29.700 -0.096 0.000 0.748 69 E HN 0.204 nan 8.360 nan 0.000 0.449 70 V N 1.139 120.993 119.914 -0.101 0.000 2.252 70 V HA -0.279 3.841 4.120 0.000 0.000 0.249 70 V C 2.417 178.458 176.094 -0.087 0.000 1.056 70 V CA 1.579 63.823 62.300 -0.092 0.000 1.022 70 V CB -0.327 31.447 31.823 -0.081 0.000 0.641 70 V HN 0.138 nan 8.190 nan 0.000 0.445 71 V N -0.096 119.784 119.914 -0.056 0.000 2.278 71 V HA -0.402 3.718 4.120 0.000 0.000 0.251 71 V C 2.411 178.474 176.094 -0.052 0.000 1.062 71 V CA 2.744 65.041 62.300 -0.004 0.000 1.038 71 V CB -0.759 31.120 31.823 0.094 0.000 0.646 71 V HN 0.617 nan 8.190 nan 0.000 0.447 72 K N -0.131 120.124 120.400 -0.241 0.000 2.057 72 K HA -0.266 4.054 4.320 0.000 0.000 0.207 72 K C 1.940 178.403 176.600 -0.228 0.000 1.049 72 K CA 2.145 58.168 56.287 -0.440 0.000 0.931 72 K CB -0.324 31.583 32.500 -0.988 0.000 0.714 72 K HN 0.549 nan 8.250 nan 0.000 0.440 73 D N 0.412 120.700 120.400 -0.187 0.000 2.104 73 D HA -0.161 4.479 4.640 0.000 0.000 0.194 73 D C 1.667 177.911 176.300 -0.093 0.000 0.994 73 D CA 1.291 55.214 54.000 -0.128 0.000 0.830 73 D CB 0.206 40.941 40.800 -0.109 0.000 0.959 73 D HN 0.040 nan 8.370 nan 0.000 0.452 74 K N 0.092 120.449 120.400 -0.072 0.000 2.280 74 K HA -0.018 4.302 4.320 0.000 0.000 0.202 74 K C 1.886 178.473 176.600 -0.022 0.000 1.047 74 K CA 0.858 57.120 56.287 -0.040 0.000 0.942 74 K CB -0.389 32.099 32.500 -0.019 0.000 0.739 74 K HN 0.220 nan 8.250 nan 0.000 0.457 75 A N 0.822 123.633 122.820 -0.015 0.000 2.172 75 A HA 0.108 4.428 4.320 0.000 0.000 0.216 75 A C 1.445 178.987 177.584 -0.070 0.000 1.154 75 A CA 1.407 53.460 52.037 0.027 0.000 0.701 75 A CB -0.598 18.444 19.000 0.071 0.000 0.789 75 A HN 0.391 nan 8.150 nan 0.000 0.465 76 G N 0.307 109.043 108.800 -0.107 0.000 2.622 76 G HA2 -0.346 3.614 3.960 0.000 0.000 0.307 76 G HA3 -0.346 3.614 3.960 0.000 0.000 0.307 76 G C -0.677 174.119 174.900 -0.173 0.000 1.226 76 G CA 0.527 45.529 45.100 -0.163 0.000 0.997 76 G HN 0.560 nan 8.290 nan 0.000 0.551 77 P HA 0.117 nan 4.420 nan 0.000 0.253 77 P C -0.043 177.210 177.300 -0.079 0.000 1.260 77 P CA 0.690 63.681 63.100 -0.183 0.000 0.800 77 P CB -0.302 31.274 31.700 -0.207 0.000 1.162 78 H N 0.586 119.658 119.070 0.003 0.000 2.652 78 H HA 0.200 4.756 4.556 0.000 0.000 0.233 78 H C 1.027 176.374 175.328 0.031 0.000 1.762 78 H CA -0.689 55.366 56.048 0.012 0.000 1.285 78 H CB 0.621 30.389 29.762 0.008 0.000 1.668 78 H HN -0.119 nan 8.280 nan 0.000 0.550 79 K N 0.906 121.391 120.400 0.141 0.000 2.173 79 K HA -0.246 4.074 4.320 0.000 0.000 0.207 79 K C 1.504 178.181 176.600 0.128 0.000 1.046 79 K CA 1.516 57.872 56.287 0.115 0.000 0.929 79 K CB 0.008 32.558 32.500 0.084 0.000 0.720 79 K HN 0.543 nan 8.250 nan 0.000 0.453 80 E N 0.708 120.972 120.200 0.106 0.000 2.153 80 E HA -0.132 4.218 4.350 0.000 0.000 0.194 80 E C 1.840 178.511 176.600 0.118 0.000 0.988 80 E CA 1.054 57.505 56.400 0.085 0.000 0.811 80 E CB -0.471 29.248 29.700 0.032 0.000 0.746 80 E HN 0.313 nan 8.360 nan 0.000 0.466 81 I N 0.063 120.715 120.570 0.138 0.000 2.113 81 I HA -0.308 3.862 4.170 0.000 0.000 0.238 81 I C 2.243 178.514 176.117 0.256 0.000 1.070 81 I CA 1.393 62.797 61.300 0.173 0.000 1.332 81 I CB -0.388 37.708 38.000 0.160 0.000 1.044 81 I HN 0.074 nan 8.210 nan 0.000 0.402 82 Y N 2.252 122.606 120.300 0.090 0.000 2.040 82 Y HA -0.224 4.326 4.550 0.000 0.000 0.275 82 Y C -0.456 175.484 175.900 0.067 0.000 1.171 82 Y CA 1.862 60.001 58.100 0.066 0.000 1.123 82 Y CB -1.974 36.509 38.460 0.038 0.000 0.963 82 Y HN 0.104 nan 8.280 nan 0.000 0.493 83 P HA -0.205 nan 4.420 nan 0.000 0.216 83 P C 1.348 178.614 177.300 -0.056 0.000 1.150 83 P CA 1.993 65.019 63.100 -0.124 0.000 0.837 83 P CB -0.453 31.247 31.700 -0.001 0.000 0.786 84 Y N 0.389 120.656 120.300 -0.055 0.000 2.145 84 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 84 Y C 1.940 177.806 175.900 -0.057 0.000 1.145 84 Y CA 1.389 59.465 58.100 -0.040 0.000 1.148 84 Y CB -1.050 37.405 38.460 -0.008 0.000 0.981 84 Y HN -0.280 nan 8.280 nan 0.000 0.507 85 V N 0.782 120.682 119.914 -0.022 0.000 2.233 85 V HA -0.349 3.771 4.120 0.000 0.000 0.247 85 V C 2.423 178.370 176.094 -0.244 0.000 1.050 85 V CA 1.983 64.210 62.300 -0.122 0.000 1.010 85 V CB -0.820 31.038 31.823 0.058 0.000 0.637 85 V HN 0.449 nan 8.190 nan 0.000 0.444 86 I N 0.221 120.600 120.570 -0.318 0.000 2.315 86 I HA -0.306 3.864 4.170 0.000 0.000 0.251 86 I C 2.546 178.519 176.117 -0.240 0.000 1.125 86 I CA 1.931 63.041 61.300 -0.318 0.000 1.392 86 I CB -1.209 36.510 38.000 -0.467 0.000 1.065 86 I HN 0.576 nan 8.210 nan 0.000 0.424 87 Q N 1.140 120.784 119.800 -0.261 0.000 1.993 87 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 87 Q C 1.758 177.611 176.000 -0.246 0.000 0.984 87 Q CA 1.605 57.271 55.803 -0.229 0.000 0.837 87 Q CB 0.010 28.614 28.738 -0.225 0.000 0.902 87 Q HN 0.380 nan 8.270 nan 0.000 0.423 88 E N 0.336 120.313 120.200 -0.372 0.000 2.463 88 E HA -0.104 4.246 4.350 0.000 0.000 0.201 88 E C 1.746 178.240 176.600 -0.177 0.000 1.045 88 E CA 0.628 56.852 56.400 -0.293 0.000 0.872 88 E CB 0.099 29.565 29.700 -0.390 0.000 0.797 88 E HN 0.501 nan 8.360 nan 0.000 0.538 89 L N -0.245 120.878 121.223 -0.166 0.000 2.590 89 L HA 0.124 4.464 4.340 0.000 0.000 0.227 89 L C 2.160 178.978 176.870 -0.086 0.000 1.099 89 L CA -0.283 54.491 54.840 -0.109 0.000 0.872 89 L CB 0.044 42.042 42.059 -0.102 0.000 1.088 89 L HN -0.100 nan 8.230 nan 0.000 0.479 90 R N 1.174 121.616 120.500 -0.095 0.000 2.133 90 R HA -0.195 4.145 4.340 0.000 0.000 0.245 90 R C -0.356 175.916 176.300 -0.046 0.000 1.137 90 R CA 2.044 58.102 56.100 -0.069 0.000 0.947 90 R CB -1.917 28.342 30.300 -0.069 0.000 0.865 90 R HN 0.233 nan 8.270 nan 0.000 0.437 91 P HA -0.110 nan 4.420 nan 0.000 0.213 91 P C 1.288 178.575 177.300 -0.021 0.000 1.176 91 P CA 2.017 65.100 63.100 -0.029 0.000 0.919 91 P CB -0.281 31.401 31.700 -0.030 0.000 0.791 92 T N -0.423 114.116 114.554 -0.024 0.000 2.759 92 T HA -0.129 4.221 4.350 0.000 0.000 0.269 92 T C 1.791 176.485 174.700 -0.009 0.000 1.042 92 T CA 0.989 63.080 62.100 -0.015 0.000 1.140 92 T CB -0.923 67.933 68.868 -0.021 0.000 0.864 92 T HN 0.022 nan 8.240 nan 0.000 0.455 93 L N 1.047 122.260 121.223 -0.016 0.000 1.989 93 L HA -0.166 4.174 4.340 0.000 0.000 0.211 93 L C 2.649 179.525 176.870 0.010 0.000 1.071 93 L CA 1.246 56.084 54.840 -0.003 0.000 0.749 93 L CB -0.580 41.468 42.059 -0.017 0.000 0.890 93 L HN 0.262 nan 8.230 nan 0.000 0.431 94 N N -0.157 118.542 118.700 -0.002 0.000 2.058 94 N HA -0.248 4.492 4.740 0.000 0.000 0.191 94 N C 1.667 177.179 175.510 0.004 0.000 1.037 94 N CA 1.528 54.578 53.050 0.000 0.000 0.848 94 N CB -0.383 38.099 38.487 -0.008 0.000 1.021 94 N HN 0.387 nan 8.380 nan 0.000 0.422 95 E N 1.174 121.375 120.200 0.002 0.000 2.035 95 E HA -0.167 4.183 4.350 0.000 0.000 0.204 95 E C 1.802 178.409 176.600 0.012 0.000 1.025 95 E CA 1.280 57.682 56.400 0.004 0.000 0.835 95 E CB -0.141 29.560 29.700 0.002 0.000 0.764 95 E HN 0.282 nan 8.360 nan 0.000 0.457 96 L N -0.622 120.613 121.223 0.020 0.000 2.465 96 L HA 0.133 4.473 4.340 0.000 0.000 0.224 96 L C 1.470 178.369 176.870 0.047 0.000 1.145 96 L CA 0.424 55.284 54.840 0.034 0.000 0.834 96 L CB -0.493 41.592 42.059 0.043 0.000 0.944 96 L HN 0.517 nan 8.230 nan 0.000 0.451 97 G N 1.636 110.460 108.800 0.041 0.000 2.256 97 G HA2 -0.269 3.691 3.960 0.000 0.000 0.272 97 G HA3 -0.269 3.691 3.960 0.000 0.000 0.272 97 G C 0.016 174.977 174.900 0.102 0.000 1.076 97 G CA -0.228 44.896 45.100 0.040 0.000 0.882 97 G HN 0.322 nan 8.290 nan 0.000 0.497 98 I N 1.347 122.004 120.570 0.145 0.000 2.337 98 I HA 0.232 4.402 4.170 0.000 0.000 0.291 98 I C 0.862 177.106 176.117 0.213 0.000 1.046 98 I CA -0.201 61.257 61.300 0.263 0.000 1.324 98 I CB 1.306 39.383 38.000 0.128 0.000 1.409 98 I HN 0.122 nan 8.210 nan 0.000 0.494 99 S N 4.295 120.200 115.700 0.340 0.000 2.548 99 S HA 0.166 4.636 4.470 0.000 0.000 0.277 99 S C 0.459 175.142 174.600 0.138 0.000 1.315 99 S CA -0.659 57.667 58.200 0.210 0.000 1.050 99 S CB 0.827 64.172 63.200 0.242 0.000 0.918 99 S HN 0.759 nan 8.310 nan 0.000 0.497 100 T N 2.140 116.744 114.554 0.084 0.000 2.898 100 T HA 0.224 4.574 4.350 0.000 0.000 0.301 100 T C -2.065 172.683 174.700 0.080 0.000 1.049 100 T CA -1.450 60.693 62.100 0.071 0.000 1.095 100 T CB 0.511 69.413 68.868 0.056 0.000 0.976 100 T HN 0.199 nan 8.240 nan 0.000 0.539 101 P HA -0.074 nan 4.420 nan 0.000 0.218 101 P C 1.192 178.528 177.300 0.060 0.000 1.148 101 P CA 1.026 64.157 63.100 0.052 0.000 0.822 101 P CB 0.085 31.805 31.700 0.034 0.000 0.784 102 E N -0.330 119.921 120.200 0.085 0.000 2.072 102 E HA -0.157 4.193 4.350 0.000 0.000 0.191 102 E C 1.949 178.583 176.600 0.056 0.000 0.985 102 E CA 1.100 57.544 56.400 0.073 0.000 0.801 102 E CB -0.732 29.028 29.700 0.101 0.000 0.750 102 E HN 0.383 nan 8.360 nan 0.000 0.452 103 E N 0.317 120.552 120.200 0.058 0.000 2.077 103 E HA -0.135 4.215 4.350 0.000 0.000 0.193 103 E C 1.809 178.440 176.600 0.052 0.000 0.989 103 E CA 0.751 57.181 56.400 0.049 0.000 0.800 103 E CB -0.129 29.602 29.700 0.051 0.000 0.746 103 E HN 0.217 nan 8.360 nan 0.000 0.452 104 L N -0.174 121.090 121.223 0.068 0.000 2.551 104 L HA 0.001 4.341 4.340 0.000 0.000 0.228 104 L C 1.366 178.265 176.870 0.050 0.000 1.153 104 L CA 0.478 55.361 54.840 0.071 0.000 0.851 104 L CB -0.360 41.760 42.059 0.102 0.000 0.959 104 L HN 0.361 nan 8.230 nan 0.000 0.451 105 G N 0.006 108.831 108.800 0.041 0.000 2.153 105 G HA2 -0.301 3.659 3.960 0.000 0.000 0.252 105 G HA3 -0.301 3.659 3.960 0.000 0.000 0.252 105 G C 0.743 175.657 174.900 0.024 0.000 0.994 105 G CA 0.240 45.358 45.100 0.030 0.000 0.698 105 G HN 0.363 nan 8.290 nan 0.000 0.521 106 L N 0.815 122.053 121.223 0.025 0.000 2.599 106 L HA 0.117 4.457 4.340 0.000 0.000 0.230 106 L C 2.070 178.941 176.870 0.002 0.000 1.141 106 L CA 1.004 55.852 54.840 0.013 0.000 0.877 106 L CB -0.091 41.975 42.059 0.012 0.000 1.009 106 L HN 0.492 nan 8.230 nan 0.000 0.447 107 D N 0.884 121.289 120.400 0.007 0.000 2.328 107 D HA -0.051 4.589 4.640 0.000 0.000 0.226 107 D C 0.466 176.763 176.300 -0.004 0.000 1.066 107 D CA -0.034 53.965 54.000 -0.003 0.000 0.861 107 D CB 0.168 40.974 40.800 0.011 0.000 0.912 107 D HN 0.381 nan 8.370 nan 0.000 0.521 108 K N -0.092 120.307 120.400 -0.001 0.000 2.385 108 K HA 0.548 4.868 4.320 0.000 0.000 0.248 108 K C -0.370 176.228 176.600 -0.004 0.000 0.955 108 K CA -0.995 55.291 56.287 -0.001 0.000 0.816 108 K CB 2.720 35.222 32.500 0.004 0.000 1.250 108 K HN -0.100 nan 8.250 nan 0.000 0.434 109 V N 0.000 119.911 119.914 -0.005 0.000 2.409 109 V HA 0.000 4.120 4.120 0.000 0.000 0.244 109 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 109 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556