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 2ahz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSFLLTLKR MLRACLRAWK DKEFQVLFVL TILTLISGTI FYSTVEGLRP DATA SEQUENCE IDALYFSVVT LTTVGDGNFS PQTDFGKIFT ILYIFIGIGL VFGFIHKLAV DATA SEQUENCE NVQLP 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 0.000 176.371 176.300 0.118 0.000 1.140 1 M CA 0.000 55.336 55.300 0.059 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 L N 0.919 122.192 121.223 0.084 0.000 2.162 2 L HA 0.280 4.620 4.340 0.000 0.000 0.205 2 L C 2.368 179.285 176.870 0.079 0.000 1.086 2 L CA 2.834 57.717 54.840 0.072 0.000 0.778 2 L CB -0.225 41.858 42.059 0.041 0.000 0.928 2 L HN 0.532 nan 8.230 nan 0.000 0.446 3 S N -0.604 115.145 115.700 0.082 0.000 2.402 3 S HA -0.158 4.312 4.470 0.000 0.000 0.229 3 S C 1.742 176.391 174.600 0.082 0.000 1.021 3 S CA 1.394 59.633 58.200 0.064 0.000 0.974 3 S CB -0.579 62.657 63.200 0.060 0.000 0.800 3 S HN 0.521 nan 8.310 nan 0.000 0.484 4 F N 2.215 122.163 119.950 -0.004 0.000 2.046 4 F HA -0.115 4.412 4.527 -0.000 0.000 0.297 4 F C 1.959 177.755 175.800 -0.006 0.000 1.123 4 F CA 1.196 59.193 58.000 -0.005 0.000 1.199 4 F CB -0.622 38.375 39.000 -0.004 0.000 0.972 4 F HN 0.143 nan 8.300 nan 0.000 0.474 5 L N 0.260 121.555 121.223 0.121 0.000 2.042 5 L HA -0.199 4.141 4.340 0.000 0.000 0.210 5 L C 2.177 179.011 176.870 -0.061 0.000 1.076 5 L CA 1.794 56.645 54.840 0.019 0.000 0.749 5 L CB -0.866 41.242 42.059 0.083 0.000 0.893 5 L HN 0.257 nan 8.230 nan 0.000 0.432 6 L N -1.477 119.726 121.223 -0.032 0.000 2.046 6 L HA -0.207 4.133 4.340 0.000 0.000 0.208 6 L C 2.339 179.163 176.870 -0.077 0.000 1.077 6 L CA 1.747 56.562 54.840 -0.042 0.000 0.747 6 L CB -0.985 41.063 42.059 -0.017 0.000 0.896 6 L HN 0.276 nan 8.230 nan 0.000 0.432 7 T N 0.188 114.679 114.554 -0.106 0.000 2.674 7 T HA -0.211 4.139 4.350 0.000 0.000 0.265 7 T C 1.937 176.529 174.700 -0.180 0.000 1.039 7 T CA 1.164 63.186 62.100 -0.130 0.000 1.150 7 T CB -0.326 68.457 68.868 -0.141 0.000 0.864 7 T HN 0.213 nan 8.240 nan 0.000 0.427 8 L N 0.923 121.969 121.223 -0.294 0.000 1.997 8 L HA -0.270 4.070 4.340 0.000 0.000 0.216 8 L C 2.551 179.324 176.870 -0.162 0.000 1.074 8 L CA 1.869 56.534 54.840 -0.292 0.000 0.763 8 L CB -0.339 41.488 42.059 -0.388 0.000 0.890 8 L HN 0.289 nan 8.230 nan 0.000 0.434 9 K N -0.713 119.612 120.400 -0.125 0.000 2.063 9 K HA -0.265 4.055 4.320 0.000 0.000 0.208 9 K C 2.161 178.717 176.600 -0.073 0.000 1.048 9 K CA 1.733 57.970 56.287 -0.083 0.000 0.928 9 K CB -0.290 32.172 32.500 -0.062 0.000 0.713 9 K HN 0.338 nan 8.250 nan 0.000 0.442 10 R N 1.065 121.521 120.500 -0.073 0.000 2.081 10 R HA -0.079 4.261 4.340 0.000 0.000 0.235 10 R C 2.291 178.556 176.300 -0.059 0.000 1.131 10 R CA 1.431 57.496 56.100 -0.058 0.000 0.960 10 R CB -0.083 30.185 30.300 -0.053 0.000 0.856 10 R HN 0.119 nan 8.270 nan 0.000 0.436 11 M N 0.042 119.599 119.600 -0.073 0.000 2.077 11 M HA -0.155 4.325 4.480 0.000 0.000 0.261 11 M C 2.140 178.404 176.300 -0.060 0.000 1.070 11 M CA 1.088 56.349 55.300 -0.065 0.000 1.125 11 M CB -0.264 32.287 32.600 -0.081 0.000 1.339 11 M HN 0.203 nan 8.290 nan 0.000 0.409 12 L N 0.430 121.610 121.223 -0.072 0.000 2.129 12 L HA -0.222 4.118 4.340 0.000 0.000 0.212 12 L C 2.326 179.159 176.870 -0.062 0.000 1.087 12 L CA 1.941 56.741 54.840 -0.067 0.000 0.757 12 L CB -0.788 41.226 42.059 -0.075 0.000 0.896 12 L HN 0.308 nan 8.230 nan 0.000 0.434 13 R N -0.951 119.514 120.500 -0.058 0.000 2.066 13 R HA -0.082 4.258 4.340 0.000 0.000 0.232 13 R C 2.331 178.605 176.300 -0.044 0.000 1.131 13 R CA 1.359 57.428 56.100 -0.052 0.000 0.955 13 R CB -0.390 29.882 30.300 -0.045 0.000 0.851 13 R HN 0.409 nan 8.270 nan 0.000 0.432 14 A N 0.509 123.305 122.820 -0.040 0.000 1.883 14 A HA -0.274 4.046 4.320 0.000 0.000 0.217 14 A C 2.379 179.941 177.584 -0.038 0.000 1.186 14 A CA 1.787 53.802 52.037 -0.036 0.000 0.624 14 A CB -1.290 17.691 19.000 -0.033 0.000 0.822 14 A HN 0.596 nan 8.150 nan 0.000 0.444 15 C N -0.444 118.837 119.300 -0.031 0.000 2.401 15 C HA -0.096 4.364 4.460 0.000 0.000 0.276 15 C C 2.647 177.649 174.990 0.021 0.000 1.233 15 C CA 1.316 60.327 59.018 -0.011 0.000 1.753 15 C CB -1.586 26.163 27.740 0.014 0.000 2.029 15 C HN 0.579 nan 8.230 nan 0.000 0.478 16 L N 0.488 121.706 121.223 -0.009 0.000 2.109 16 L HA -0.030 4.310 4.340 0.000 0.000 0.207 16 L C 2.821 179.702 176.870 0.019 0.000 1.086 16 L CA 1.451 56.286 54.840 -0.008 0.000 0.760 16 L CB -0.884 41.125 42.059 -0.083 0.000 0.910 16 L HN 0.251 nan 8.230 nan 0.000 0.437 17 R N 1.514 122.004 120.500 -0.016 0.000 2.127 17 R HA -0.135 4.205 4.340 0.000 0.000 0.238 17 R C 1.993 178.274 176.300 -0.033 0.000 1.134 17 R CA 1.792 57.881 56.100 -0.019 0.000 0.975 17 R CB -0.605 29.680 30.300 -0.025 0.000 0.865 17 R HN 0.300 nan 8.270 nan 0.000 0.447 18 A N -0.879 121.891 122.820 -0.083 0.000 2.123 18 A HA -0.038 4.282 4.320 0.000 0.000 0.214 18 A C 1.728 179.107 177.584 -0.341 0.000 1.152 18 A CA 0.576 52.497 52.037 -0.194 0.000 0.728 18 A CB -0.904 17.934 19.000 -0.270 0.000 0.814 18 A HN 0.584 nan 8.150 nan 0.000 0.464 19 W N 0.972 122.028 121.300 -0.406 0.000 2.961 19 W HA 0.079 4.739 4.660 0.000 0.000 0.240 19 W C 0.701 177.124 176.519 -0.159 0.000 1.305 19 W CA 0.788 57.911 57.345 -0.371 0.000 1.465 19 W CB 0.081 29.362 29.460 -0.300 0.000 1.135 19 W HN 0.361 nan 8.180 nan 0.000 0.688 20 K N -0.553 119.872 120.400 0.042 0.000 2.355 20 K HA -0.003 4.317 4.320 0.000 0.000 0.198 20 K C 0.434 177.055 176.600 0.035 0.000 1.039 20 K CA -0.143 56.177 56.287 0.055 0.000 1.075 20 K CB 0.244 32.767 32.500 0.039 0.000 0.870 20 K HN -0.173 nan 8.250 nan 0.000 0.540 21 D N 1.819 122.228 120.400 0.016 0.000 2.383 21 D HA -0.022 4.618 4.640 0.000 0.000 0.252 21 D C 0.711 177.056 176.300 0.075 0.000 1.166 21 D CA 0.244 54.273 54.000 0.048 0.000 0.879 21 D CB 1.035 41.876 40.800 0.067 0.000 1.164 21 D HN -0.165 nan 8.370 nan 0.000 0.462 22 K N 3.271 123.703 120.400 0.054 0.000 2.074 22 K HA -0.181 4.139 4.320 0.000 0.000 0.209 22 K C 1.598 178.222 176.600 0.041 0.000 1.048 22 K CA 1.297 57.613 56.287 0.048 0.000 0.926 22 K CB 0.084 32.604 32.500 0.033 0.000 0.713 22 K HN 0.629 nan 8.250 nan 0.000 0.444 23 E N -0.692 119.529 120.200 0.035 0.000 2.107 23 E HA -0.128 4.222 4.350 0.000 0.000 0.191 23 E C 1.897 178.474 176.600 -0.039 0.000 0.982 23 E CA 0.506 56.901 56.400 -0.009 0.000 0.809 23 E CB -0.193 29.503 29.700 -0.007 0.000 0.756 23 E HN 0.172 nan 8.360 nan 0.000 0.459 24 F N 2.479 122.367 119.950 -0.103 0.000 2.134 24 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 24 F C 2.245 177.973 175.800 -0.119 0.000 1.097 24 F CA 1.614 59.539 58.000 -0.125 0.000 1.264 24 F CB -0.070 38.861 39.000 -0.115 0.000 1.001 24 F HN -0.073 nan 8.300 nan 0.000 0.479 25 Q N -0.497 119.406 119.800 0.172 0.000 2.077 25 Q HA -0.246 4.094 4.340 0.000 0.000 0.206 25 Q C 2.415 178.480 176.000 0.108 0.000 0.989 25 Q CA 2.133 58.020 55.803 0.141 0.000 0.853 25 Q CB -0.995 27.814 28.738 0.117 0.000 0.907 25 Q HN 0.458 nan 8.270 nan 0.000 0.418 26 V N 1.137 121.059 119.914 0.013 0.000 2.287 26 V HA -0.257 3.863 4.120 0.000 0.000 0.248 26 V C 2.082 178.109 176.094 -0.111 0.000 1.053 26 V CA 1.572 63.854 62.300 -0.030 0.000 1.027 26 V CB -0.414 31.376 31.823 -0.056 0.000 0.646 26 V HN 0.361 nan 8.190 nan 0.000 0.447 27 L N -0.989 120.069 121.223 -0.276 0.000 2.043 27 L HA -0.208 4.132 4.340 0.000 0.000 0.212 27 L C 2.410 179.151 176.870 -0.216 0.000 1.075 27 L CA 2.430 56.970 54.840 -0.500 0.000 0.752 27 L CB -0.748 40.535 42.059 -1.294 0.000 0.891 27 L HN 0.521 nan 8.230 nan 0.000 0.432 28 F N 0.087 119.910 119.950 -0.211 0.000 2.134 28 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 28 F C 2.240 178.049 175.800 0.014 0.000 1.097 28 F CA 1.491 59.477 58.000 -0.023 0.000 1.264 28 F CB -0.281 38.701 39.000 -0.031 0.000 1.001 28 F HN -0.265 nan 8.300 nan 0.000 0.479 29 V N 0.117 120.018 119.914 -0.022 0.000 2.358 29 V HA -0.267 3.853 4.120 0.000 0.000 0.246 29 V C 2.385 178.397 176.094 -0.137 0.000 1.047 29 V CA 1.469 63.716 62.300 -0.089 0.000 1.035 29 V CB -0.723 31.131 31.823 0.052 0.000 0.658 29 V HN 0.307 nan 8.190 nan 0.000 0.452 30 L N -0.026 121.130 121.223 -0.112 0.000 2.046 30 L HA -0.156 4.184 4.340 0.000 0.000 0.208 30 L C 2.563 179.360 176.870 -0.122 0.000 1.077 30 L CA 2.306 57.083 54.840 -0.105 0.000 0.747 30 L CB -1.160 40.828 42.059 -0.119 0.000 0.896 30 L HN 0.356 nan 8.230 nan 0.000 0.432 31 T N -0.569 113.893 114.554 -0.153 0.000 2.737 31 T HA -0.112 4.238 4.350 0.000 0.000 0.265 31 T C 1.946 176.542 174.700 -0.173 0.000 1.038 31 T CA 1.166 63.180 62.100 -0.144 0.000 1.144 31 T CB -0.102 68.706 68.868 -0.100 0.000 0.866 31 T HN 0.076 nan 8.240 nan 0.000 0.434 32 I N 1.204 121.596 120.570 -0.296 0.000 2.226 32 I HA -0.079 4.091 4.170 0.000 0.000 0.245 32 I C 2.357 178.421 176.117 -0.089 0.000 1.100 32 I CA 1.164 62.322 61.300 -0.237 0.000 1.374 32 I CB -1.296 36.491 38.000 -0.355 0.000 1.057 32 I HN 0.274 nan 8.210 nan 0.000 0.413 33 L N 0.148 121.325 121.223 -0.077 0.000 2.017 33 L HA -0.227 4.113 4.340 0.000 0.000 0.208 33 L C 2.586 179.478 176.870 0.038 0.000 1.073 33 L CA 1.699 56.534 54.840 -0.009 0.000 0.745 33 L CB -0.977 41.074 42.059 -0.012 0.000 0.894 33 L HN 0.235 nan 8.230 nan 0.000 0.432 34 T N 0.152 114.714 114.554 0.012 0.000 2.720 34 T HA -0.191 4.159 4.350 0.000 0.000 0.268 34 T C 1.864 176.691 174.700 0.211 0.000 1.037 34 T CA 1.122 63.260 62.100 0.063 0.000 1.144 34 T CB -0.202 68.605 68.868 -0.101 0.000 0.864 34 T HN 0.028 nan 8.240 nan 0.000 0.444 35 L N 0.556 121.856 121.223 0.128 0.000 2.083 35 L HA 0.079 4.419 4.340 0.000 0.000 0.209 35 L C 2.215 179.197 176.870 0.187 0.000 1.083 35 L CA 1.286 56.236 54.840 0.184 0.000 0.752 35 L CB -0.866 41.237 42.059 0.074 0.000 0.899 35 L HN 0.332 nan 8.230 nan 0.000 0.433 36 I N -1.608 119.040 120.570 0.129 0.000 2.252 36 I HA -0.262 3.908 4.170 0.000 0.000 0.245 36 I C 2.328 178.531 176.117 0.144 0.000 1.102 36 I CA 1.008 62.377 61.300 0.114 0.000 1.385 36 I CB -0.336 37.709 38.000 0.075 0.000 1.064 36 I HN 0.153 nan 8.210 nan 0.000 0.414 37 S N 1.030 116.839 115.700 0.182 0.000 2.359 37 S HA -0.149 4.321 4.470 0.000 0.000 0.224 37 S C 2.199 176.939 174.600 0.233 0.000 1.035 37 S CA 1.416 59.744 58.200 0.212 0.000 1.018 37 S CB -1.077 62.287 63.200 0.273 0.000 0.876 37 S HN 0.617 nan 8.310 nan 0.000 0.448 38 G N 1.702 110.704 108.800 0.337 0.000 2.446 38 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 38 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 38 G C 1.471 176.519 174.900 0.246 0.000 1.168 38 G CA 1.616 46.853 45.100 0.229 0.000 0.771 38 G HN 0.508 nan 8.290 nan 0.000 0.551 39 T N 1.344 116.036 114.554 0.231 0.000 2.684 39 T HA -0.104 4.246 4.350 0.000 0.000 0.267 39 T C 2.352 177.112 174.700 0.099 0.000 1.036 39 T CA 1.192 63.400 62.100 0.180 0.000 1.148 39 T CB -0.166 68.781 68.868 0.133 0.000 0.863 39 T HN 0.257 nan 8.240 nan 0.000 0.436 40 I N 0.048 120.655 120.570 0.061 0.000 2.113 40 I HA -0.124 4.046 4.170 0.000 0.000 0.238 40 I C 2.127 178.178 176.117 -0.110 0.000 1.070 40 I CA 1.401 62.695 61.300 -0.009 0.000 1.332 40 I CB -0.440 37.565 38.000 0.008 0.000 1.044 40 I HN 0.129 nan 8.210 nan 0.000 0.402 41 F N 1.278 121.029 119.950 -0.333 0.000 2.045 41 F HA -0.374 4.153 4.527 0.000 0.000 0.297 41 F C 2.399 177.826 175.800 -0.622 0.000 1.114 41 F CA 2.021 59.621 58.000 -0.668 0.000 1.207 41 F CB -0.667 37.508 39.000 -1.375 0.000 0.964 41 F HN 0.007 nan 8.300 nan 0.000 0.486 42 Y N 0.077 120.314 120.300 -0.106 0.000 2.352 42 Y HA -0.196 4.354 4.550 -0.000 0.000 0.292 42 Y C 2.794 178.554 175.900 -0.234 0.000 1.136 42 Y CA 1.020 59.031 58.100 -0.147 0.000 1.227 42 Y CB -0.587 37.848 38.460 -0.042 0.000 0.991 42 Y HN 0.206 nan 8.280 nan 0.000 0.545 43 S N -1.794 113.866 115.700 -0.067 0.000 2.395 43 S HA -0.105 4.365 4.470 0.000 0.000 0.225 43 S C 1.806 176.314 174.600 -0.153 0.000 1.027 43 S CA 1.215 59.358 58.200 -0.095 0.000 0.965 43 S CB -0.694 62.471 63.200 -0.058 0.000 0.812 43 S HN 0.280 nan 8.310 nan 0.000 0.482 44 T N 2.643 117.059 114.554 -0.230 0.000 2.671 44 T HA 0.063 4.413 4.350 0.000 0.000 0.250 44 T C 1.998 176.507 174.700 -0.318 0.000 1.068 44 T CA 1.419 63.364 62.100 -0.258 0.000 1.177 44 T CB -0.622 68.071 68.868 -0.292 0.000 0.876 44 T HN 0.225 nan 8.240 nan 0.000 0.405 45 V N 1.699 121.266 119.914 -0.578 0.000 2.343 45 V HA -0.066 4.054 4.120 0.000 0.000 0.247 45 V C 2.329 178.250 176.094 -0.287 0.000 1.051 45 V CA 1.498 63.466 62.300 -0.554 0.000 1.036 45 V CB -0.453 30.634 31.823 -1.228 0.000 0.654 45 V HN 0.416 nan 8.190 nan 0.000 0.451 46 E N -0.309 119.752 120.200 -0.232 0.000 2.474 46 E HA 0.178 4.528 4.350 0.000 0.000 0.195 46 E C 1.708 178.264 176.600 -0.072 0.000 1.039 46 E CA 0.694 57.070 56.400 -0.039 0.000 0.881 46 E CB 0.320 30.095 29.700 0.126 0.000 0.970 46 E HN 0.621 nan 8.360 nan 0.000 0.486 47 G N 1.967 110.696 108.800 -0.117 0.000 2.225 47 G HA2 -0.297 3.663 3.960 0.000 0.000 0.267 47 G HA3 -0.297 3.663 3.960 0.000 0.000 0.267 47 G C 0.233 175.058 174.900 -0.125 0.000 1.024 47 G CA 0.332 45.370 45.100 -0.103 0.000 0.784 47 G HN 0.215 nan 8.290 nan 0.000 0.507 48 L N -0.570 120.552 121.223 -0.168 0.000 2.350 48 L HA 0.412 4.752 4.340 0.000 0.000 0.275 48 L C 1.486 178.275 176.870 -0.135 0.000 1.099 48 L CA -0.987 53.721 54.840 -0.219 0.000 0.808 48 L CB 0.835 42.685 42.059 -0.348 0.000 1.149 48 L HN 0.217 nan 8.230 nan 0.000 0.442 49 R N 3.064 123.490 120.500 -0.123 0.000 2.640 49 R HA -0.044 4.296 4.340 0.000 0.000 0.270 49 R C -1.511 174.757 176.300 -0.054 0.000 1.024 49 R CA -0.856 55.198 56.100 -0.077 0.000 1.085 49 R CB 0.575 30.831 30.300 -0.073 0.000 0.963 49 R HN 0.326 nan 8.270 nan 0.000 0.426 50 P HA -0.273 nan 4.420 nan 0.000 0.217 50 P C 1.048 178.362 177.300 0.023 0.000 1.158 50 P CA 1.391 64.491 63.100 -0.001 0.000 0.887 50 P CB -0.021 31.680 31.700 0.003 0.000 0.792 51 I N -1.073 119.507 120.570 0.016 0.000 2.614 51 I HA -0.208 3.962 4.170 0.000 0.000 0.258 51 I C 1.017 177.169 176.117 0.058 0.000 1.189 51 I CA 1.607 62.931 61.300 0.041 0.000 1.462 51 I CB -0.110 37.903 38.000 0.021 0.000 1.092 51 I HN -0.106 nan 8.210 nan 0.000 0.442 52 D N 0.821 121.222 120.400 0.002 0.000 2.213 52 D HA 0.000 4.640 4.640 0.000 0.000 0.205 52 D C 2.175 178.495 176.300 0.034 0.000 0.961 52 D CA 1.121 55.110 54.000 -0.019 0.000 0.853 52 D CB 0.075 40.788 40.800 -0.144 0.000 0.967 52 D HN 0.415 nan 8.370 nan 0.000 0.496 53 A N 0.702 123.539 122.820 0.027 0.000 1.929 53 A HA -0.069 4.251 4.320 0.000 0.000 0.216 53 A C 2.080 179.777 177.584 0.190 0.000 1.176 53 A CA 0.708 52.806 52.037 0.103 0.000 0.628 53 A CB -0.492 18.580 19.000 0.120 0.000 0.816 53 A HN 0.225 nan 8.150 nan 0.000 0.444 54 L N -1.648 119.670 121.223 0.159 0.000 2.056 54 L HA -0.080 4.260 4.340 0.000 0.000 0.207 54 L C 2.252 179.214 176.870 0.153 0.000 1.078 54 L CA 2.220 57.154 54.840 0.157 0.000 0.749 54 L CB -0.941 41.193 42.059 0.124 0.000 0.901 54 L HN 0.499 nan 8.230 nan 0.000 0.433 55 Y N -0.664 119.670 120.300 0.057 0.000 2.097 55 Y HA -0.333 4.218 4.550 0.000 0.000 0.282 55 Y C 2.401 178.328 175.900 0.045 0.000 1.152 55 Y CA 2.263 60.389 58.100 0.043 0.000 1.136 55 Y CB -0.704 37.775 38.460 0.032 0.000 0.975 55 Y HN 0.294 nan 8.280 nan 0.000 0.498 56 F N 0.322 120.331 119.950 0.099 0.000 2.161 56 F HA -0.223 4.304 4.527 -0.000 0.000 0.300 56 F C 2.398 178.113 175.800 -0.141 0.000 1.089 56 F CA 1.983 59.950 58.000 -0.055 0.000 1.282 56 F CB -0.676 38.187 39.000 -0.229 0.000 1.010 56 F HN 0.012 nan 8.300 nan 0.000 0.485 57 S N -0.228 115.471 115.700 -0.002 0.000 2.368 57 S HA -0.164 4.306 4.470 0.000 0.000 0.225 57 S C 2.187 176.823 174.600 0.061 0.000 1.030 57 S CA 1.349 59.597 58.200 0.080 0.000 0.999 57 S CB -0.616 62.741 63.200 0.263 0.000 0.844 57 S HN 0.256 nan 8.310 nan 0.000 0.459 58 V N 2.172 122.052 119.914 -0.056 0.000 2.270 58 V HA -0.155 3.965 4.120 0.000 0.000 0.245 58 V C 2.553 178.514 176.094 -0.223 0.000 1.043 58 V CA 1.824 64.052 62.300 -0.119 0.000 1.014 58 V CB -0.949 30.779 31.823 -0.157 0.000 0.645 58 V HN 0.564 nan 8.190 nan 0.000 0.447 59 V N -2.108 117.576 119.914 -0.383 0.000 2.490 59 V HA -0.222 3.898 4.120 0.000 0.000 0.250 59 V C 2.131 178.032 176.094 -0.322 0.000 1.061 59 V CA 2.562 64.640 62.300 -0.369 0.000 1.064 59 V CB -1.429 30.133 31.823 -0.435 0.000 0.670 59 V HN 0.549 nan 8.190 nan 0.000 0.461 60 T N 0.871 115.178 114.554 -0.413 0.000 2.812 60 T HA 0.048 4.398 4.350 0.000 0.000 0.264 60 T C 1.680 176.285 174.700 -0.158 0.000 1.042 60 T CA 1.748 63.623 62.100 -0.374 0.000 1.140 60 T CB -0.308 68.195 68.868 -0.608 0.000 0.870 60 T HN 0.405 nan 8.240 nan 0.000 0.445 61 L N 2.042 123.227 121.223 -0.064 0.000 2.551 61 L HA 0.090 4.430 4.340 0.000 0.000 0.228 61 L C 1.918 178.684 176.870 -0.173 0.000 1.153 61 L CA 1.118 55.879 54.840 -0.131 0.000 0.851 61 L CB -0.404 41.573 42.059 -0.136 0.000 0.959 61 L HN 0.356 nan 8.230 nan 0.000 0.451 62 T N -6.325 108.130 114.554 -0.165 0.000 3.084 62 T HA 0.125 4.475 4.350 0.000 0.000 0.270 62 T C 0.942 175.548 174.700 -0.157 0.000 1.008 62 T CA 0.510 62.514 62.100 -0.161 0.000 0.900 62 T CB -0.317 68.463 68.868 -0.146 0.000 1.084 62 T HN 0.333 nan 8.240 nan 0.000 0.538 63 T N -0.998 113.457 114.554 -0.165 0.000 6.885 63 T HA -0.279 4.071 4.350 0.000 0.000 0.286 63 T C 1.178 175.803 174.700 -0.125 0.000 2.119 63 T CA 0.890 62.901 62.100 -0.149 0.000 3.358 63 T CB -2.756 66.027 68.868 -0.141 0.000 1.764 63 T HN 0.377 nan 8.240 nan 0.000 1.202 64 V N 1.342 121.176 119.914 -0.133 0.000 2.307 64 V HA 0.390 4.510 4.120 0.000 0.000 0.245 64 V C 2.179 178.215 176.094 -0.096 0.000 1.045 64 V CA 1.812 64.047 62.300 -0.108 0.000 1.024 64 V CB -1.424 30.325 31.823 -0.124 0.000 0.651 64 V HN 2.022 nan 8.190 nan 0.000 0.449 65 G N 0.742 109.460 108.800 -0.137 0.000 2.722 65 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 65 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 65 G C -0.753 174.125 174.900 -0.036 0.000 1.282 65 G CA -0.107 44.927 45.100 -0.111 0.000 0.817 65 G HN 0.364 nan 8.290 nan 0.000 0.605 66 D N 0.888 121.304 120.400 0.026 0.000 2.249 66 D HA 0.483 5.123 4.640 0.000 0.000 0.246 66 D C 1.498 177.898 176.300 0.167 0.000 1.114 66 D CA 0.596 54.716 54.000 0.201 0.000 0.854 66 D CB 1.039 42.098 40.800 0.432 0.000 1.132 66 D HN 0.725 nan 8.370 nan 0.000 0.461 67 G N 3.437 112.325 108.800 0.147 0.000 2.744 67 G HA2 -0.141 3.819 3.960 0.000 0.000 0.211 67 G HA3 -0.141 3.819 3.960 0.000 0.000 0.211 67 G C 1.078 176.037 174.900 0.098 0.000 1.143 67 G CA 0.069 45.229 45.100 0.099 0.000 0.788 67 G HN 0.450 nan 8.290 nan 0.000 0.534 68 N N -0.969 117.815 118.700 0.141 0.000 2.529 68 N HA 0.126 4.866 4.740 0.000 0.000 0.231 68 N C -0.249 175.355 175.510 0.157 0.000 1.072 68 N CA -0.345 52.779 53.050 0.124 0.000 0.854 68 N CB 0.484 39.037 38.487 0.109 0.000 1.465 68 N HN 0.248 nan 8.380 nan 0.000 0.452 69 F N 1.893 121.893 119.950 0.084 0.000 2.379 69 F HA 0.516 5.043 4.527 0.000 0.000 0.332 69 F C -0.308 175.542 175.800 0.082 0.000 1.096 69 F CA -0.244 57.779 58.000 0.037 0.000 1.105 69 F CB 1.125 40.107 39.000 -0.030 0.000 1.189 69 F HN -0.255 nan 8.300 nan 0.000 0.515 70 S N 5.297 120.172 115.700 -1.376 0.000 2.536 70 S HA 0.393 4.863 4.470 0.000 0.000 0.271 70 S C -2.911 170.819 174.600 -1.450 0.000 1.134 70 S CA -1.161 56.483 58.200 -0.927 0.000 0.897 70 S CB 2.263 65.245 63.200 -0.363 0.000 1.094 70 S HN 0.456 nan 8.310 nan 0.000 0.473 71 P HA 0.059 nan 4.420 nan 0.000 0.265 71 P C -0.168 177.020 177.300 -0.186 0.000 1.193 71 P CA 0.137 63.075 63.100 -0.270 0.000 0.765 71 P CB 0.620 32.390 31.700 0.118 0.000 0.823 72 Q N 0.729 120.494 119.800 -0.058 0.000 2.297 72 Q HA 0.029 4.369 4.340 0.000 0.000 0.203 72 Q C 1.132 177.158 176.000 0.043 0.000 0.931 72 Q CA 1.047 56.838 55.803 -0.019 0.000 0.885 72 Q CB -0.568 28.182 28.738 0.021 0.000 0.991 72 Q HN 0.624 nan 8.270 nan 0.000 0.498 73 T N -1.354 113.255 114.554 0.093 0.000 2.922 73 T HA 0.207 4.557 4.350 0.000 0.000 0.285 73 T C 0.425 175.225 174.700 0.168 0.000 1.005 73 T CA -0.561 61.616 62.100 0.129 0.000 1.061 73 T CB 1.210 70.177 68.868 0.164 0.000 1.007 73 T HN -0.199 nan 8.240 nan 0.000 0.502 74 D N 0.128 120.630 120.400 0.169 0.000 2.218 74 D HA 0.005 4.645 4.640 0.000 0.000 0.204 74 D C 1.246 177.726 176.300 0.300 0.000 0.976 74 D CA 0.895 55.005 54.000 0.183 0.000 0.853 74 D CB -0.266 40.616 40.800 0.136 0.000 0.939 74 D HN 0.674 nan 8.370 nan 0.000 0.481 75 F N 0.637 120.669 119.950 0.138 0.000 2.098 75 F HA -0.070 4.457 4.527 0.000 0.000 0.294 75 F C 2.356 178.355 175.800 0.332 0.000 1.107 75 F CA 0.980 59.103 58.000 0.204 0.000 1.234 75 F CB -0.013 39.082 39.000 0.158 0.000 1.002 75 F HN 0.024 nan 8.300 nan 0.000 0.472 76 G N 0.504 109.488 108.800 0.307 0.000 2.442 76 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 76 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 76 G C 1.563 176.646 174.900 0.304 0.000 1.141 76 G CA 0.863 46.155 45.100 0.321 0.000 0.763 76 G HN 0.300 nan 8.290 nan 0.000 0.554 77 K N -0.174 120.377 120.400 0.252 0.000 2.026 77 K HA -0.014 4.306 4.320 0.000 0.000 0.208 77 K C 2.414 179.139 176.600 0.208 0.000 1.048 77 K CA 0.983 57.397 56.287 0.211 0.000 0.929 77 K CB -0.194 32.401 32.500 0.158 0.000 0.713 77 K HN 0.178 nan 8.250 nan 0.000 0.439 78 I N 0.740 121.447 120.570 0.229 0.000 2.142 78 I HA -0.261 3.909 4.170 0.000 0.000 0.240 78 I C 2.287 178.498 176.117 0.156 0.000 1.078 78 I CA 1.376 62.799 61.300 0.205 0.000 1.343 78 I CB -1.047 37.110 38.000 0.263 0.000 1.046 78 I HN 0.079 nan 8.210 nan 0.000 0.405 79 F N 2.219 122.130 119.950 -0.066 0.000 2.091 79 F HA -0.302 4.225 4.527 0.000 0.000 0.299 79 F C 2.633 178.348 175.800 -0.142 0.000 1.103 79 F CA 2.412 60.217 58.000 -0.324 0.000 1.228 79 F CB -0.570 37.734 39.000 -1.161 0.000 0.984 79 F HN 0.036 nan 8.300 nan 0.000 0.477 80 T N 1.610 116.269 114.554 0.176 0.000 2.720 80 T HA -0.230 4.120 4.350 0.000 0.000 0.268 80 T C 2.082 176.854 174.700 0.120 0.000 1.037 80 T CA 1.978 64.234 62.100 0.259 0.000 1.144 80 T CB -0.562 68.547 68.868 0.401 0.000 0.864 80 T HN 0.317 nan 8.240 nan 0.000 0.444 81 I N 0.747 121.383 120.570 0.109 0.000 2.099 81 I HA -0.174 3.996 4.170 0.000 0.000 0.239 81 I C 2.341 178.566 176.117 0.181 0.000 1.066 81 I CA 1.423 62.804 61.300 0.135 0.000 1.324 81 I CB -0.479 37.640 38.000 0.199 0.000 1.037 81 I HN 0.198 nan 8.210 nan 0.000 0.401 82 L N -0.688 120.601 121.223 0.109 0.000 2.046 82 L HA -0.270 4.070 4.340 0.000 0.000 0.208 82 L C 2.693 179.548 176.870 -0.025 0.000 1.077 82 L CA 1.605 56.497 54.840 0.087 0.000 0.747 82 L CB -0.966 41.050 42.059 -0.072 0.000 0.896 82 L HN 0.223 nan 8.230 nan 0.000 0.432 83 Y N 0.893 120.966 120.300 -0.378 0.000 2.114 83 Y HA -0.311 4.239 4.550 0.000 0.000 0.282 83 Y C 2.514 178.290 175.900 -0.207 0.000 1.165 83 Y CA 1.758 59.625 58.100 -0.388 0.000 1.148 83 Y CB -0.090 38.094 38.460 -0.460 0.000 0.972 83 Y HN 0.020 nan 8.280 nan 0.000 0.504 84 I N -1.100 119.411 120.570 -0.099 0.000 2.286 84 I HA -0.333 3.837 4.170 0.000 0.000 0.248 84 I C 1.752 177.639 176.117 -0.384 0.000 1.115 84 I CA 1.295 62.428 61.300 -0.279 0.000 1.392 84 I CB -0.460 37.328 38.000 -0.354 0.000 1.065 84 I HN 0.169 nan 8.210 nan 0.000 0.418 85 F N 0.240 120.126 119.950 -0.106 0.000 2.259 85 F HA -0.149 4.378 4.527 0.000 0.000 0.298 85 F C 2.301 178.029 175.800 -0.120 0.000 1.088 85 F CA 0.805 58.754 58.000 -0.085 0.000 1.358 85 F CB -0.412 38.555 39.000 -0.055 0.000 1.040 85 F HN -0.054 nan 8.300 nan 0.000 0.505 86 I N 0.261 120.801 120.570 -0.050 0.000 2.099 86 I HA -0.222 3.948 4.170 0.000 0.000 0.239 86 I C 2.828 178.839 176.117 -0.176 0.000 1.066 86 I CA 1.735 62.955 61.300 -0.134 0.000 1.324 86 I CB -2.000 35.843 38.000 -0.262 0.000 1.037 86 I HN 0.180 nan 8.210 nan 0.000 0.401 87 G N 1.792 110.416 108.800 -0.292 0.000 2.513 87 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 87 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 87 G C 1.636 176.417 174.900 -0.198 0.000 1.160 87 G CA 0.646 45.584 45.100 -0.269 0.000 0.767 87 G HN 0.246 nan 8.290 nan 0.000 0.571 88 I N 1.851 122.309 120.570 -0.187 0.000 2.286 88 I HA -0.109 4.061 4.170 0.000 0.000 0.248 88 I C 3.000 179.072 176.117 -0.076 0.000 1.115 88 I CA 1.364 62.549 61.300 -0.192 0.000 1.392 88 I CB -1.554 36.402 38.000 -0.074 0.000 1.065 88 I HN 0.247 nan 8.210 nan 0.000 0.418 89 G N 1.115 109.938 108.800 0.038 0.000 2.433 89 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 89 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 89 G C 1.833 176.755 174.900 0.038 0.000 1.186 89 G CA 0.366 45.527 45.100 0.101 0.000 0.779 89 G HN 0.297 nan 8.290 nan 0.000 0.543 90 L N 0.137 121.339 121.223 -0.035 0.000 2.021 90 L HA -0.159 4.181 4.340 0.000 0.000 0.215 90 L C 2.929 179.858 176.870 0.099 0.000 1.074 90 L CA 1.330 56.153 54.840 -0.028 0.000 0.760 90 L CB -0.642 41.406 42.059 -0.019 0.000 0.889 90 L HN 0.211 nan 8.230 nan 0.000 0.433 91 V N -0.738 119.195 119.914 0.031 0.000 2.358 91 V HA -0.282 3.838 4.120 0.000 0.000 0.246 91 V C 2.376 178.491 176.094 0.035 0.000 1.047 91 V CA 1.667 63.979 62.300 0.020 0.000 1.035 91 V CB -0.342 31.349 31.823 -0.220 0.000 0.658 91 V HN 0.222 nan 8.190 nan 0.000 0.452 92 F N 1.866 121.850 119.950 0.057 0.000 2.171 92 F HA 0.063 4.590 4.527 0.000 0.000 0.300 92 F C 2.514 178.348 175.800 0.057 0.000 1.090 92 F CA 1.371 59.400 58.000 0.049 0.000 1.293 92 F CB -1.475 37.534 39.000 0.014 0.000 1.013 92 F HN 0.281 nan 8.300 nan 0.000 0.486 93 G N -0.645 108.258 108.800 0.172 0.000 2.446 93 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 93 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 93 G C 1.682 176.578 174.900 -0.007 0.000 1.168 93 G CA 0.833 45.941 45.100 0.013 0.000 0.771 93 G HN 0.258 nan 8.290 nan 0.000 0.551 94 F N 0.760 120.698 119.950 -0.020 0.000 2.102 94 F HA 0.046 4.573 4.527 0.000 0.000 0.298 94 F C 2.688 178.508 175.800 0.033 0.000 1.105 94 F CA 0.879 58.844 58.000 -0.058 0.000 1.239 94 F CB -0.331 38.594 39.000 -0.125 0.000 0.991 94 F HN 0.049 nan 8.300 nan 0.000 0.474 95 I N -0.829 119.905 120.570 0.273 0.000 2.163 95 I HA -0.371 3.799 4.170 0.000 0.000 0.243 95 I C 2.514 178.743 176.117 0.186 0.000 1.085 95 I CA 1.862 63.289 61.300 0.211 0.000 1.347 95 I CB -0.585 37.556 38.000 0.236 0.000 1.044 95 I HN 0.190 nan 8.210 nan 0.000 0.408 96 H N 1.442 120.583 119.070 0.119 0.000 2.319 96 H HA -0.203 4.353 4.556 0.000 0.000 0.299 96 H C 2.253 177.612 175.328 0.053 0.000 1.092 96 H CA 1.819 57.906 56.048 0.065 0.000 1.302 96 H CB 0.034 29.816 29.762 0.033 0.000 1.373 96 H HN -0.057 nan 8.280 nan 0.000 0.497 97 K N 0.579 120.985 120.400 0.010 0.000 2.001 97 K HA -0.137 4.183 4.320 0.000 0.000 0.214 97 K C 2.493 179.085 176.600 -0.012 0.000 1.050 97 K CA 1.687 57.959 56.287 -0.024 0.000 0.934 97 K CB -0.766 31.775 32.500 0.068 0.000 0.718 97 K HN 0.403 nan 8.250 nan 0.000 0.443 98 L N 0.277 121.541 121.223 0.069 0.000 2.079 98 L HA -0.221 4.119 4.340 0.000 0.000 0.210 98 L C 2.565 179.436 176.870 0.002 0.000 1.081 98 L CA 1.379 56.256 54.840 0.062 0.000 0.752 98 L CB -0.673 41.443 42.059 0.095 0.000 0.896 98 L HN 0.164 nan 8.230 nan 0.000 0.433 99 A N -0.186 122.616 122.820 -0.030 0.000 1.883 99 A HA -0.159 4.161 4.320 0.000 0.000 0.217 99 A C 2.351 179.875 177.584 -0.099 0.000 1.186 99 A CA 1.969 53.972 52.037 -0.056 0.000 0.624 99 A CB -0.804 18.161 19.000 -0.059 0.000 0.822 99 A HN 0.205 nan 8.150 nan 0.000 0.444 100 V N 0.615 120.418 119.914 -0.185 0.000 2.307 100 V HA -0.225 3.895 4.120 0.000 0.000 0.245 100 V C 2.036 178.087 176.094 -0.072 0.000 1.045 100 V CA 2.190 64.396 62.300 -0.157 0.000 1.024 100 V CB -1.087 30.601 31.823 -0.225 0.000 0.651 100 V HN 0.573 nan 8.190 nan 0.000 0.449 101 N N -0.300 118.371 118.700 -0.048 0.000 2.519 101 N HA -0.100 4.640 4.740 0.000 0.000 0.186 101 N C 1.326 176.828 175.510 -0.013 0.000 1.062 101 N CA 0.808 53.847 53.050 -0.018 0.000 0.910 101 N CB -0.078 38.412 38.487 0.004 0.000 0.958 101 N HN 0.354 nan 8.380 nan 0.000 0.445 102 V N -0.243 119.661 119.914 -0.017 0.000 2.436 102 V HA 0.009 4.129 4.120 0.000 0.000 0.240 102 V C 1.108 177.195 176.094 -0.012 0.000 1.040 102 V CA 0.861 63.156 62.300 -0.009 0.000 1.052 102 V CB -0.112 31.708 31.823 -0.004 0.000 0.707 102 V HN 0.234 nan 8.190 nan 0.000 0.469 103 Q N 0.402 120.191 119.800 -0.018 0.000 2.938 103 Q HA 0.240 4.580 4.340 0.000 0.000 0.343 103 Q C 0.971 176.961 176.000 -0.017 0.000 1.185 103 Q CA -0.154 55.639 55.803 -0.015 0.000 0.939 103 Q CB 0.232 28.960 28.738 -0.017 0.000 1.480 103 Q HN 0.550 nan 8.270 nan 0.000 0.442 104 L N 0.514 121.728 121.223 -0.015 0.000 1.972 104 L HA 0.111 4.451 4.340 0.000 0.000 0.209 104 L C -0.900 175.965 176.870 -0.009 0.000 1.125 104 L CA 0.101 54.933 54.840 -0.013 0.000 0.784 104 L CB -0.826 41.226 42.059 -0.012 0.000 0.902 104 L HN 0.390 nan 8.230 nan 0.000 0.444 105 P HA 0.000 nan 4.420 nan 0.000 0.216 105 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 105 P CB 0.000 31.698 31.700 -0.004 0.000 0.726