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 1id3_1_H DATA FIRST_RESID 35 DATA SEQUENCE VRKETYSSYI YKVLKQTHPD TGISQKSMSI LNSFVNDIFE RIATEASKLA DATA SEQUENCE AYNKKSTISA REIQTAVRLI LPGELAKHAV SEGTRAVTKY SSSTQA 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 35 V HA 0.000 nan 4.120 nan 0.000 0.244 35 V C 0.000 176.083 176.094 -0.018 0.000 1.182 35 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 35 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 36 R N 4.948 125.436 120.500 -0.020 0.000 2.441 36 R HA 0.640 4.981 4.340 0.002 0.000 0.284 36 R C -1.068 175.214 176.300 -0.031 0.000 1.070 36 R CA -0.556 55.529 56.100 -0.024 0.000 1.047 36 R CB 1.501 31.787 30.300 -0.023 0.000 1.016 36 R HN 0.462 nan 8.270 nan 0.000 0.477 37 K N 2.991 123.371 120.400 -0.033 0.000 2.443 37 K HA 0.227 4.548 4.320 0.002 0.000 0.252 37 K C -1.343 175.227 176.600 -0.051 0.000 0.933 37 K CA -0.633 55.627 56.287 -0.044 0.000 0.792 37 K CB 2.000 34.478 32.500 -0.037 0.000 1.185 37 K HN 0.911 nan 8.250 nan 0.000 0.425 38 E N 0.986 121.138 120.200 -0.079 0.000 2.244 38 E HA 0.618 4.969 4.350 0.002 0.000 0.266 38 E C -0.144 176.366 176.600 -0.151 0.000 0.914 38 E CA -0.958 55.384 56.400 -0.095 0.000 0.794 38 E CB 1.679 31.313 29.700 -0.110 0.000 1.210 38 E HN 0.599 nan 8.360 nan 0.000 0.414 39 T N -1.830 112.642 114.554 -0.136 0.000 2.645 39 T HA 0.297 4.648 4.350 0.002 0.000 0.273 39 T C -0.196 174.373 174.700 -0.218 0.000 0.960 39 T CA -0.673 61.328 62.100 -0.166 0.000 1.051 39 T CB 0.281 69.145 68.868 -0.005 0.000 1.366 39 T HN 0.522 nan 8.240 nan 0.000 0.536 40 Y N -0.084 120.223 120.300 0.011 0.000 2.458 40 Y HA 0.308 4.859 4.550 0.002 0.000 0.256 40 Y C 2.832 178.866 175.900 0.223 0.000 1.159 40 Y CA -0.277 57.828 58.100 0.009 0.000 1.261 40 Y CB 0.026 38.451 38.460 -0.058 0.000 1.119 40 Y HN 0.565 nan 8.280 nan 0.000 0.524 41 S N 0.391 116.270 115.700 0.298 0.000 2.389 41 S HA -0.322 4.149 4.470 0.002 0.000 0.229 41 S C 2.246 177.011 174.600 0.275 0.000 1.048 41 S CA 2.266 60.614 58.200 0.246 0.000 1.117 41 S CB -0.704 62.578 63.200 0.137 0.000 1.020 41 S HN 0.649 nan 8.310 nan 0.000 0.430 42 S N 1.366 117.203 115.700 0.227 0.000 2.380 42 S HA -0.266 4.205 4.470 0.002 0.000 0.229 42 S C 1.649 176.324 174.600 0.125 0.000 1.050 42 S CA 2.091 60.337 58.200 0.078 0.000 1.100 42 S CB -1.237 61.889 63.200 -0.123 0.000 0.984 42 S HN 0.552 nan 8.310 nan 0.000 0.434 43 Y N 2.379 122.767 120.300 0.148 0.000 2.014 43 Y HA -0.126 4.425 4.550 0.001 0.000 0.270 43 Y C 2.727 178.721 175.900 0.156 0.000 1.145 43 Y CA 0.615 58.804 58.100 0.148 0.000 1.106 43 Y CB -1.257 37.301 38.460 0.163 0.000 0.968 43 Y HN 0.104 nan 8.280 nan 0.000 0.484 44 I N -0.482 120.311 120.570 0.371 0.000 2.141 44 I HA -0.422 3.749 4.170 0.002 0.000 0.243 44 I C 2.297 178.545 176.117 0.218 0.000 1.035 44 I CA 2.040 63.489 61.300 0.248 0.000 1.302 44 I CB -1.772 36.368 38.000 0.234 0.000 1.006 44 I HN 0.341 nan 8.210 nan 0.000 0.413 45 Y N 1.567 121.935 120.300 0.113 0.000 2.145 45 Y HA -0.241 4.310 4.550 0.002 0.000 0.286 45 Y C 2.698 178.630 175.900 0.052 0.000 1.145 45 Y CA 2.012 60.154 58.100 0.071 0.000 1.148 45 Y CB -0.215 38.275 38.460 0.051 0.000 0.981 45 Y HN 0.098 nan 8.280 nan 0.000 0.507 46 K N -0.729 119.774 120.400 0.171 0.000 2.057 46 K HA -0.153 4.168 4.320 0.002 0.000 0.207 46 K C 1.922 178.522 176.600 0.001 0.000 1.049 46 K CA 1.687 58.008 56.287 0.057 0.000 0.931 46 K CB -0.392 32.141 32.500 0.054 0.000 0.714 46 K HN 0.194 nan 8.250 nan 0.000 0.440 47 V N 1.866 121.810 119.914 0.051 0.000 2.343 47 V HA -0.247 3.874 4.120 0.002 0.000 0.247 47 V C 2.197 178.291 176.094 0.000 0.000 1.051 47 V CA 1.496 63.820 62.300 0.041 0.000 1.036 47 V CB -0.538 31.334 31.823 0.082 0.000 0.654 47 V HN 0.286 nan 8.190 nan 0.000 0.451 48 L N 0.467 121.673 121.223 -0.028 0.000 1.970 48 L HA -0.156 4.185 4.340 0.002 0.000 0.212 48 L C 2.423 179.235 176.870 -0.095 0.000 1.071 48 L CA 2.081 56.888 54.840 -0.055 0.000 0.751 48 L CB -0.953 41.037 42.059 -0.115 0.000 0.889 48 L HN 0.096 nan 8.230 nan 0.000 0.432 49 K N 0.004 120.271 120.400 -0.220 0.000 2.103 49 K HA -0.202 4.119 4.320 0.002 0.000 0.207 49 K C 2.071 178.612 176.600 -0.098 0.000 1.048 49 K CA 1.781 57.948 56.287 -0.200 0.000 0.930 49 K CB -0.556 31.762 32.500 -0.303 0.000 0.716 49 K HN 0.625 nan 8.250 nan 0.000 0.444 50 Q N -0.078 119.679 119.800 -0.072 0.000 1.978 50 Q HA -0.185 4.156 4.340 0.002 0.000 0.211 50 Q C 2.148 178.102 176.000 -0.077 0.000 1.013 50 Q CA 2.581 58.353 55.803 -0.052 0.000 0.869 50 Q CB -0.455 28.266 28.738 -0.029 0.000 0.953 50 Q HN 0.327 nan 8.270 nan 0.000 0.415 51 T N -0.157 114.343 114.554 -0.089 0.000 2.732 51 T HA -0.068 4.283 4.350 0.002 0.000 0.261 51 T C 0.498 174.998 174.700 -0.333 0.000 1.040 51 T CA 0.995 62.974 62.100 -0.202 0.000 1.145 51 T CB -0.045 68.713 68.868 -0.183 0.000 0.866 51 T HN 0.261 nan 8.240 nan 0.000 0.427 52 H N 0.771 119.815 119.070 -0.042 0.000 2.697 52 H HA 0.258 4.815 4.556 0.002 0.000 0.270 52 H C -1.972 173.319 175.328 -0.062 0.000 1.188 52 H CA -1.968 54.056 56.048 -0.041 0.000 1.322 52 H CB 1.668 31.410 29.762 -0.034 0.000 1.405 52 H HN 0.156 nan 8.280 nan 0.000 0.502 53 P HA -0.139 nan 4.420 nan 0.000 0.215 53 P C 0.653 177.954 177.300 0.000 0.000 1.157 53 P CA 1.238 64.330 63.100 -0.012 0.000 0.868 53 P CB 0.450 32.143 31.700 -0.012 0.000 0.788 54 D N -0.378 120.038 120.400 0.027 0.000 2.767 54 D HA 0.199 4.840 4.640 0.002 0.000 0.241 54 D C -0.672 175.639 176.300 0.019 0.000 1.187 54 D CA 0.281 54.294 54.000 0.022 0.000 0.999 54 D CB -0.747 40.068 40.800 0.025 0.000 1.042 54 D HN -0.100 nan 8.370 nan 0.000 0.510 55 T N -0.534 114.023 114.554 0.006 0.000 3.105 55 T HA 0.624 4.975 4.350 0.002 0.000 0.321 55 T C -0.036 174.655 174.700 -0.014 0.000 1.135 55 T CA -0.669 61.428 62.100 -0.006 0.000 1.053 55 T CB 1.646 70.505 68.868 -0.014 0.000 1.133 55 T HN 0.167 nan 8.240 nan 0.000 0.463 56 G N 1.372 110.181 108.800 0.015 0.000 2.932 56 G HA2 0.867 4.828 3.960 0.002 0.000 0.283 56 G HA3 0.867 4.828 3.960 0.002 0.000 0.283 56 G C -1.476 173.466 174.900 0.070 0.000 1.336 56 G CA -0.668 44.467 45.100 0.059 0.000 1.056 56 G HN 0.798 nan 8.290 nan 0.000 0.522 57 I N 0.687 121.336 120.570 0.131 0.000 2.548 57 I HA 0.380 4.552 4.170 0.002 0.000 0.287 57 I C 0.486 176.664 176.117 0.101 0.000 1.103 57 I CA -0.685 60.682 61.300 0.112 0.000 1.049 57 I CB 1.820 39.906 38.000 0.142 0.000 1.232 57 I HN 0.692 nan 8.210 nan 0.000 0.429 58 S N 6.054 121.793 115.700 0.065 0.000 2.580 58 S HA 0.085 4.556 4.470 0.002 0.000 0.266 58 S C 0.974 175.604 174.600 0.050 0.000 1.354 58 S CA -0.028 58.202 58.200 0.049 0.000 1.008 58 S CB 1.345 64.565 63.200 0.033 0.000 0.898 58 S HN 0.756 nan 8.310 nan 0.000 0.555 59 Q N 1.678 121.500 119.800 0.037 0.000 2.014 59 Q HA -0.152 4.189 4.340 0.002 0.000 0.207 59 Q C 2.163 178.185 176.000 0.036 0.000 0.993 59 Q CA 2.160 57.982 55.803 0.032 0.000 0.850 59 Q CB -0.755 27.995 28.738 0.021 0.000 0.916 59 Q HN 0.892 nan 8.270 nan 0.000 0.417 60 K N -0.059 120.359 120.400 0.029 0.000 2.032 60 K HA -0.125 4.196 4.320 0.002 0.000 0.209 60 K C 2.274 178.897 176.600 0.037 0.000 1.048 60 K CA 1.503 57.807 56.287 0.029 0.000 0.927 60 K CB -0.043 32.469 32.500 0.020 0.000 0.712 60 K HN 0.064 nan 8.250 nan 0.000 0.441 61 S N 0.831 116.554 115.700 0.037 0.000 2.381 61 S HA -0.264 4.207 4.470 0.002 0.000 0.230 61 S C 1.780 176.419 174.600 0.064 0.000 1.052 61 S CA 1.975 60.200 58.200 0.042 0.000 1.068 61 S CB -0.311 62.914 63.200 0.043 0.000 0.918 61 S HN 0.317 nan 8.310 nan 0.000 0.448 62 M N 1.531 121.178 119.600 0.077 0.000 2.229 62 M HA 0.015 4.496 4.480 0.002 0.000 0.264 62 M C 2.153 178.510 176.300 0.095 0.000 1.063 62 M CA 1.410 56.770 55.300 0.100 0.000 1.114 62 M CB -0.697 31.963 32.600 0.100 0.000 1.387 62 M HN 0.228 nan 8.290 nan 0.000 0.420 63 S N -0.234 115.510 115.700 0.072 0.000 2.383 63 S HA -0.047 4.424 4.470 0.002 0.000 0.227 63 S C 1.837 176.484 174.600 0.078 0.000 1.026 63 S CA 1.297 59.537 58.200 0.067 0.000 0.981 63 S CB -0.443 62.785 63.200 0.047 0.000 0.818 63 S HN 0.601 nan 8.310 nan 0.000 0.472 64 I N 0.907 121.519 120.570 0.071 0.000 2.233 64 I HA -0.094 4.077 4.170 0.002 0.000 0.243 64 I C 2.152 178.340 176.117 0.118 0.000 1.093 64 I CA 0.950 62.294 61.300 0.073 0.000 1.380 64 I CB -0.379 37.643 38.000 0.037 0.000 1.067 64 I HN 0.268 nan 8.210 nan 0.000 0.413 65 L N 0.745 122.043 121.223 0.125 0.000 2.191 65 L HA -0.203 4.138 4.340 0.002 0.000 0.212 65 L C 2.220 179.217 176.870 0.212 0.000 1.103 65 L CA 1.154 56.109 54.840 0.191 0.000 0.769 65 L CB -0.600 41.555 42.059 0.160 0.000 0.908 65 L HN 0.336 nan 8.230 nan 0.000 0.438 66 N N -0.524 118.279 118.700 0.172 0.000 2.135 66 N HA -0.142 4.599 4.740 0.002 0.000 0.186 66 N C 1.897 177.507 175.510 0.166 0.000 1.027 66 N CA 1.473 54.635 53.050 0.186 0.000 0.849 66 N CB 0.089 38.676 38.487 0.167 0.000 1.002 66 N HN 0.068 nan 8.380 nan 0.000 0.425 67 S N -0.173 115.615 115.700 0.147 0.000 2.399 67 S HA -0.092 4.379 4.470 0.002 0.000 0.231 67 S C 1.571 176.272 174.600 0.168 0.000 1.022 67 S CA 0.679 58.957 58.200 0.130 0.000 0.983 67 S CB -0.548 62.717 63.200 0.108 0.000 0.803 67 S HN 0.446 nan 8.310 nan 0.000 0.480 68 F N 3.057 123.021 119.950 0.024 0.000 2.095 68 F HA -0.133 4.395 4.527 0.002 0.000 0.298 68 F C 2.129 177.924 175.800 -0.008 0.000 1.104 68 F CA 0.912 58.917 58.000 0.008 0.000 1.232 68 F CB -0.915 38.086 39.000 0.002 0.000 0.987 68 F HN -0.013 nan 8.300 nan 0.000 0.475 69 V N 1.392 121.192 119.914 -0.190 0.000 2.261 69 V HA -0.351 3.770 4.120 0.002 0.000 0.246 69 V C 2.369 178.341 176.094 -0.204 0.000 1.047 69 V CA 2.265 64.323 62.300 -0.402 0.000 1.015 69 V CB -0.957 30.545 31.823 -0.535 0.000 0.642 69 V HN 0.393 nan 8.190 nan 0.000 0.446 70 N N 0.128 118.815 118.700 -0.023 0.000 2.104 70 N HA -0.211 4.530 4.740 0.002 0.000 0.190 70 N C 1.736 177.289 175.510 0.072 0.000 1.024 70 N CA 1.755 54.845 53.050 0.067 0.000 0.853 70 N CB -0.483 38.050 38.487 0.077 0.000 1.008 70 N HN 0.535 nan 8.380 nan 0.000 0.424 71 D N 1.565 121.989 120.400 0.041 0.000 2.103 71 D HA -0.133 4.508 4.640 0.002 0.000 0.190 71 D C 1.935 178.249 176.300 0.023 0.000 0.997 71 D CA 0.869 54.901 54.000 0.054 0.000 0.833 71 D CB -0.049 40.812 40.800 0.101 0.000 0.961 71 D HN 0.059 nan 8.370 nan 0.000 0.447 72 I N 0.385 120.904 120.570 -0.085 0.000 2.252 72 I HA -0.182 3.989 4.170 0.002 0.000 0.245 72 I C 2.532 178.614 176.117 -0.059 0.000 1.102 72 I CA 0.535 61.759 61.300 -0.127 0.000 1.385 72 I CB -1.515 36.285 38.000 -0.332 0.000 1.064 72 I HN 0.058 nan 8.210 nan 0.000 0.414 73 F N 2.327 122.173 119.950 -0.174 0.000 2.063 73 F HA -0.349 4.178 4.527 0.001 0.000 0.298 73 F C 2.641 178.398 175.800 -0.072 0.000 1.109 73 F CA 2.468 60.396 58.000 -0.120 0.000 1.212 73 F CB -0.088 38.864 39.000 -0.080 0.000 0.973 73 F HN 0.057 nan 8.300 nan 0.000 0.480 74 E N 0.448 120.873 120.200 0.376 0.000 2.051 74 E HA -0.210 4.141 4.350 0.002 0.000 0.192 74 E C 2.305 178.932 176.600 0.044 0.000 0.991 74 E CA 1.483 58.026 56.400 0.238 0.000 0.799 74 E CB -0.215 29.587 29.700 0.170 0.000 0.748 74 E HN 0.235 nan 8.360 nan 0.000 0.449 75 R N 0.291 120.801 120.500 0.017 0.000 2.136 75 R HA -0.215 4.126 4.340 0.002 0.000 0.242 75 R C 2.510 178.773 176.300 -0.062 0.000 1.131 75 R CA 1.993 58.082 56.100 -0.018 0.000 0.937 75 R CB -1.146 29.141 30.300 -0.022 0.000 0.863 75 R HN 0.380 nan 8.270 nan 0.000 0.435 76 I N 0.493 120.991 120.570 -0.120 0.000 2.113 76 I HA -0.241 3.930 4.170 0.002 0.000 0.238 76 I C 2.688 178.688 176.117 -0.194 0.000 1.070 76 I CA 1.424 62.623 61.300 -0.167 0.000 1.332 76 I CB -0.739 37.121 38.000 -0.233 0.000 1.044 76 I HN 0.160 nan 8.210 nan 0.000 0.402 77 A N 0.496 123.139 122.820 -0.296 0.000 1.986 77 A HA -0.220 4.101 4.320 0.002 0.000 0.220 77 A C 2.345 179.857 177.584 -0.119 0.000 1.171 77 A CA 2.581 54.465 52.037 -0.255 0.000 0.640 77 A CB -1.080 17.727 19.000 -0.322 0.000 0.811 77 A HN 0.475 nan 8.150 nan 0.000 0.451 78 T N -0.805 113.701 114.554 -0.079 0.000 2.809 78 T HA -0.072 4.279 4.350 0.002 0.000 0.260 78 T C 1.901 176.554 174.700 -0.079 0.000 1.039 78 T CA 1.179 63.245 62.100 -0.056 0.000 1.141 78 T CB -0.196 68.657 68.868 -0.024 0.000 0.869 78 T HN 0.401 nan 8.240 nan 0.000 0.437 79 E N 1.295 121.452 120.200 -0.072 0.000 2.110 79 E HA -0.057 4.294 4.350 0.002 0.000 0.193 79 E C 2.413 178.958 176.600 -0.091 0.000 0.988 79 E CA 1.105 57.466 56.400 -0.065 0.000 0.804 79 E CB -0.402 29.274 29.700 -0.039 0.000 0.745 79 E HN 0.463 nan 8.360 nan 0.000 0.458 80 A N 0.464 123.226 122.820 -0.098 0.000 1.877 80 A HA -0.200 4.121 4.320 0.002 0.000 0.216 80 A C 2.446 179.960 177.584 -0.116 0.000 1.186 80 A CA 2.174 54.152 52.037 -0.099 0.000 0.620 80 A CB -0.909 18.025 19.000 -0.109 0.000 0.822 80 A HN 0.308 nan 8.150 nan 0.000 0.443 81 S N -0.304 115.325 115.700 -0.118 0.000 2.365 81 S HA -0.247 4.224 4.470 0.002 0.000 0.225 81 S C 2.040 176.515 174.600 -0.208 0.000 1.039 81 S CA 2.033 60.158 58.200 -0.126 0.000 1.033 81 S CB -0.366 62.776 63.200 -0.097 0.000 0.887 81 S HN 0.611 nan 8.310 nan 0.000 0.447 82 K N 0.389 120.618 120.400 -0.286 0.000 2.097 82 K HA 0.002 4.323 4.320 0.002 0.000 0.205 82 K C 2.152 178.273 176.600 -0.798 0.000 1.050 82 K CA 1.127 57.046 56.287 -0.614 0.000 0.938 82 K CB -0.376 31.782 32.500 -0.570 0.000 0.718 82 K HN 0.376 nan 8.250 nan 0.000 0.442 83 L N 0.894 121.920 121.223 -0.328 0.000 1.943 83 L HA -0.272 4.069 4.340 0.002 0.000 0.215 83 L C 2.661 179.494 176.870 -0.062 0.000 1.074 83 L CA 1.551 56.340 54.840 -0.085 0.000 0.759 83 L CB -0.774 41.273 42.059 -0.019 0.000 0.888 83 L HN 0.207 nan 8.230 nan 0.000 0.433 84 A N -0.124 122.650 122.820 -0.076 0.000 1.881 84 A HA -0.348 3.973 4.320 0.002 0.000 0.219 84 A C 2.486 180.044 177.584 -0.044 0.000 1.215 84 A CA 2.640 54.651 52.037 -0.044 0.000 0.648 84 A CB -1.230 17.738 19.000 -0.053 0.000 0.832 84 A HN 0.523 nan 8.150 nan 0.000 0.455 85 A N -1.393 121.357 122.820 -0.118 0.000 1.884 85 A HA -0.217 4.104 4.320 0.002 0.000 0.219 85 A C 2.067 179.659 177.584 0.013 0.000 1.197 85 A CA 2.076 54.053 52.037 -0.100 0.000 0.637 85 A CB -1.065 17.811 19.000 -0.207 0.000 0.827 85 A HN 0.646 nan 8.150 nan 0.000 0.450 86 Y N 0.127 120.424 120.300 -0.005 0.000 2.315 86 Y HA -0.095 4.456 4.550 0.002 0.000 0.288 86 Y C 1.130 177.027 175.900 -0.004 0.000 1.154 86 Y CA 0.923 59.020 58.100 -0.005 0.000 1.229 86 Y CB -0.344 38.112 38.460 -0.006 0.000 0.980 86 Y HN 0.331 nan 8.280 nan 0.000 0.540 87 N N 0.444 119.233 118.700 0.149 0.000 2.635 87 N HA 0.062 4.803 4.740 0.002 0.000 0.307 87 N C -0.217 175.323 175.510 0.049 0.000 1.433 87 N CA -0.068 53.033 53.050 0.084 0.000 0.973 87 N CB 0.178 38.706 38.487 0.068 0.000 1.304 87 N HN 0.221 nan 8.380 nan 0.000 0.507 88 K N 0.314 120.744 120.400 0.049 0.000 3.034 88 K HA -0.257 4.064 4.320 0.002 0.000 0.255 88 K C 0.164 176.775 176.600 0.018 0.000 0.903 88 K CA 0.941 57.246 56.287 0.030 0.000 0.667 88 K CB -0.856 31.660 32.500 0.027 0.000 1.335 88 K HN 0.386 nan 8.250 nan 0.000 0.479 89 K N 0.452 120.860 120.400 0.014 0.000 2.235 89 K HA 0.237 4.558 4.320 0.002 0.000 0.266 89 K C 0.153 176.750 176.600 -0.004 0.000 0.980 89 K CA -0.399 55.891 56.287 0.006 0.000 0.849 89 K CB 1.201 33.705 32.500 0.006 0.000 1.098 89 K HN -0.075 nan 8.250 nan 0.000 0.445 90 S N 2.061 117.759 115.700 -0.003 0.000 2.710 90 S HA 0.069 4.540 4.470 0.002 0.000 0.224 90 S C -0.494 174.100 174.600 -0.010 0.000 0.948 90 S CA -0.110 58.086 58.200 -0.007 0.000 0.949 90 S CB 0.191 63.389 63.200 -0.003 0.000 0.778 90 S HN 0.678 nan 8.310 nan 0.000 0.498 91 T N 1.595 116.142 114.554 -0.011 0.000 2.903 91 T HA 0.460 4.811 4.350 0.002 0.000 0.299 91 T C -0.933 173.754 174.700 -0.021 0.000 1.093 91 T CA -0.559 61.533 62.100 -0.013 0.000 1.002 91 T CB 1.503 70.367 68.868 -0.007 0.000 1.127 91 T HN -0.112 nan 8.240 nan 0.000 0.488 92 I N 3.477 124.032 120.570 -0.025 0.000 2.330 92 I HA 0.321 4.492 4.170 0.002 0.000 0.286 92 I C 1.153 177.251 176.117 -0.030 0.000 1.025 92 I CA -0.285 60.994 61.300 -0.036 0.000 1.197 92 I CB 0.539 38.511 38.000 -0.047 0.000 1.358 92 I HN 0.848 nan 8.210 nan 0.000 0.467 93 S N 5.826 121.510 115.700 -0.027 0.000 2.495 93 S HA 0.620 5.092 4.470 0.002 0.000 0.273 93 S C 1.160 175.741 174.600 -0.031 0.000 1.156 93 S CA 0.167 58.355 58.200 -0.020 0.000 1.032 93 S CB 1.088 64.281 63.200 -0.011 0.000 1.160 93 S HN 0.537 nan 8.310 nan 0.000 0.489 94 A N -0.152 122.654 122.820 -0.024 0.000 2.044 94 A HA 0.270 4.591 4.320 0.002 0.000 0.213 94 A C 2.201 179.768 177.584 -0.029 0.000 1.169 94 A CA 0.591 52.608 52.037 -0.033 0.000 0.724 94 A CB -0.713 18.273 19.000 -0.023 0.000 0.840 94 A HN 0.799 nan 8.150 nan 0.000 0.463 95 R N 0.029 120.518 120.500 -0.019 0.000 2.105 95 R HA -0.183 4.158 4.340 0.002 0.000 0.239 95 R C 1.774 178.062 176.300 -0.021 0.000 1.135 95 R CA 1.913 58.005 56.100 -0.014 0.000 0.967 95 R CB -0.121 30.175 30.300 -0.006 0.000 0.861 95 R HN 0.513 nan 8.270 nan 0.000 0.442 96 E N 0.251 120.434 120.200 -0.028 0.000 2.015 96 E HA -0.123 4.228 4.350 0.002 0.000 0.191 96 E C 1.809 178.378 176.600 -0.053 0.000 0.991 96 E CA 1.164 57.542 56.400 -0.037 0.000 0.802 96 E CB -0.128 29.545 29.700 -0.045 0.000 0.759 96 E HN 0.204 nan 8.360 nan 0.000 0.447 97 I N 1.407 121.935 120.570 -0.069 0.000 2.381 97 I HA -0.306 3.865 4.170 0.002 0.000 0.255 97 I C 2.194 178.269 176.117 -0.071 0.000 1.140 97 I CA 1.500 62.745 61.300 -0.091 0.000 1.404 97 I CB -0.907 37.031 38.000 -0.104 0.000 1.075 97 I HN 0.283 nan 8.210 nan 0.000 0.433 98 Q N 0.387 120.158 119.800 -0.048 0.000 1.946 98 Q HA -0.142 4.199 4.340 0.002 0.000 0.199 98 Q C 2.212 178.195 176.000 -0.027 0.000 0.979 98 Q CA 2.318 58.101 55.803 -0.034 0.000 0.834 98 Q CB -0.135 28.590 28.738 -0.021 0.000 0.899 98 Q HN 0.431 nan 8.270 nan 0.000 0.431 99 T N 1.656 116.199 114.554 -0.019 0.000 2.685 99 T HA -0.250 4.101 4.350 0.002 0.000 0.268 99 T C 1.793 176.484 174.700 -0.015 0.000 1.034 99 T CA 1.510 63.604 62.100 -0.009 0.000 1.149 99 T CB -0.500 68.369 68.868 0.001 0.000 0.860 99 T HN 0.437 nan 8.240 nan 0.000 0.449 100 A N 1.397 124.199 122.820 -0.030 0.000 1.837 100 A HA -0.132 4.189 4.320 0.002 0.000 0.216 100 A C 2.594 180.153 177.584 -0.040 0.000 1.210 100 A CA 2.067 54.080 52.037 -0.041 0.000 0.632 100 A CB -1.370 17.587 19.000 -0.071 0.000 0.843 100 A HN 0.316 nan 8.150 nan 0.000 0.448 101 V N -0.014 119.868 119.914 -0.054 0.000 2.311 101 V HA -0.385 3.736 4.120 0.002 0.000 0.256 101 V C 2.693 178.771 176.094 -0.027 0.000 1.077 101 V CA 2.761 65.032 62.300 -0.048 0.000 1.067 101 V CB -0.897 30.896 31.823 -0.049 0.000 0.659 101 V HN 0.612 nan 8.190 nan 0.000 0.451 102 R N -0.865 119.624 120.500 -0.019 0.000 2.075 102 R HA -0.080 4.261 4.340 0.002 0.000 0.232 102 R C 2.236 178.533 176.300 -0.006 0.000 1.126 102 R CA 1.489 57.584 56.100 -0.008 0.000 0.963 102 R CB -0.234 30.063 30.300 -0.004 0.000 0.858 102 R HN 0.472 nan 8.270 nan 0.000 0.435 103 L N -0.279 120.941 121.223 -0.005 0.000 2.023 103 L HA -0.154 4.187 4.340 0.002 0.000 0.205 103 L C 2.049 178.917 176.870 -0.002 0.000 1.073 103 L CA 0.869 55.709 54.840 0.001 0.000 0.745 103 L CB -0.363 41.701 42.059 0.008 0.000 0.900 103 L HN 0.138 nan 8.230 nan 0.000 0.435 104 I N -0.342 120.222 120.570 -0.010 0.000 2.127 104 I HA -0.214 3.957 4.170 0.002 0.000 0.241 104 I C 1.164 177.278 176.117 -0.004 0.000 1.075 104 I CA 1.188 62.482 61.300 -0.010 0.000 1.334 104 I CB -0.517 37.467 38.000 -0.026 0.000 1.040 104 I HN -0.003 nan 8.210 nan 0.000 0.405 105 L N 0.985 122.202 121.223 -0.009 0.000 2.395 105 L HA 0.250 4.591 4.340 0.002 0.000 0.269 105 L C -2.012 174.855 176.870 -0.005 0.000 1.133 105 L CA -1.740 53.098 54.840 -0.004 0.000 0.812 105 L CB 0.017 42.071 42.059 -0.009 0.000 1.125 105 L HN -0.076 nan 8.230 nan 0.000 0.452 106 P HA 0.104 nan 4.420 nan 0.000 0.275 106 P C 0.568 177.855 177.300 -0.023 0.000 1.266 106 P CA -0.206 62.887 63.100 -0.012 0.000 0.793 106 P CB 0.579 32.272 31.700 -0.012 0.000 1.074 107 G N 0.686 109.473 108.800 -0.022 0.000 3.206 107 G HA2 -0.364 3.597 3.960 0.002 0.000 0.215 107 G HA3 -0.364 3.597 3.960 0.002 0.000 0.215 107 G C 1.358 176.232 174.900 -0.044 0.000 1.165 107 G CA 1.257 46.343 45.100 -0.024 0.000 0.754 107 G HN 0.538 nan 8.290 nan 0.000 0.999 108 E N -0.390 119.766 120.200 -0.073 0.000 2.273 108 E HA -0.078 4.273 4.350 0.002 0.000 0.198 108 E C 2.336 178.754 176.600 -0.303 0.000 1.002 108 E CA 0.700 57.011 56.400 -0.149 0.000 0.828 108 E CB -0.250 29.349 29.700 -0.168 0.000 0.747 108 E HN 0.325 nan 8.360 nan 0.000 0.491 109 L N -1.110 119.998 121.223 -0.192 0.000 2.375 109 L HA 0.250 4.592 4.340 0.002 0.000 0.215 109 L C 1.826 178.663 176.870 -0.054 0.000 1.108 109 L CA 1.183 55.927 54.840 -0.159 0.000 0.830 109 L CB -0.208 41.801 42.059 -0.084 0.000 0.959 109 L HN 0.147 nan 8.230 nan 0.000 0.457 110 A N -1.052 121.749 122.820 -0.031 0.000 2.021 110 A HA -0.104 4.217 4.320 0.002 0.000 0.216 110 A C 2.298 179.899 177.584 0.029 0.000 1.163 110 A CA 1.127 53.164 52.037 -0.001 0.000 0.676 110 A CB -0.269 18.729 19.000 -0.004 0.000 0.818 110 A HN 0.357 nan 8.150 nan 0.000 0.453 111 K N -0.346 120.082 120.400 0.047 0.000 1.963 111 K HA -0.192 4.129 4.320 0.002 0.000 0.216 111 K C 1.852 178.565 176.600 0.188 0.000 1.045 111 K CA 1.725 58.083 56.287 0.118 0.000 0.954 111 K CB -0.499 32.108 32.500 0.178 0.000 0.732 111 K HN 0.707 nan 8.250 nan 0.000 0.442 112 H N -0.242 118.829 119.070 0.003 0.000 2.394 112 H HA -0.187 4.370 4.556 0.002 0.000 0.297 112 H C 2.054 177.381 175.328 -0.002 0.000 1.113 112 H CA 0.703 56.753 56.048 0.003 0.000 1.277 112 H CB -0.074 29.693 29.762 0.008 0.000 1.370 112 H HN 0.418 nan 8.280 nan 0.000 0.506 113 A N 1.015 123.909 122.820 0.122 0.000 1.829 113 A HA -0.170 4.152 4.320 0.002 0.000 0.216 113 A C 2.728 180.331 177.584 0.031 0.000 1.207 113 A CA 1.822 53.889 52.037 0.050 0.000 0.622 113 A CB -1.104 17.905 19.000 0.015 0.000 0.846 113 A HN 0.197 nan 8.150 nan 0.000 0.447 114 V N -0.041 119.888 119.914 0.025 0.000 2.313 114 V HA -0.305 3.816 4.120 0.002 0.000 0.253 114 V C 2.763 178.865 176.094 0.013 0.000 1.070 114 V CA 2.508 64.816 62.300 0.012 0.000 1.057 114 V CB -1.110 30.722 31.823 0.015 0.000 0.653 114 V HN 0.659 nan 8.190 nan 0.000 0.450 115 S N -0.859 114.856 115.700 0.024 0.000 2.380 115 S HA -0.240 4.231 4.470 0.002 0.000 0.217 115 S C 2.061 176.663 174.600 0.004 0.000 1.036 115 S CA 1.646 59.850 58.200 0.007 0.000 1.050 115 S CB -0.396 62.798 63.200 -0.009 0.000 1.016 115 S HN 0.629 nan 8.310 nan 0.000 0.419 116 E N 0.419 120.624 120.200 0.008 0.000 2.208 116 E HA -0.167 4.184 4.350 0.002 0.000 0.202 116 E C 1.951 178.551 176.600 -0.001 0.000 1.014 116 E CA 1.291 57.694 56.400 0.005 0.000 0.819 116 E CB -1.044 28.664 29.700 0.014 0.000 0.735 116 E HN 0.610 nan 8.360 nan 0.000 0.469 117 G N 0.526 109.323 108.800 -0.005 0.000 2.464 117 G HA2 -0.283 3.678 3.960 0.002 0.000 0.214 117 G HA3 -0.283 3.678 3.960 0.002 0.000 0.214 117 G C 1.700 176.595 174.900 -0.008 0.000 1.218 117 G CA 2.074 47.164 45.100 -0.016 0.000 0.794 117 G HN 0.455 nan 8.290 nan 0.000 0.542 118 T N -0.904 113.649 114.554 -0.002 0.000 2.897 118 T HA -0.035 4.316 4.350 0.002 0.000 0.271 118 T C 2.239 176.947 174.700 0.014 0.000 1.084 118 T CA 1.310 63.413 62.100 0.006 0.000 1.123 118 T CB -0.197 68.675 68.868 0.006 0.000 0.865 118 T HN 0.294 nan 8.240 nan 0.000 0.496 119 R N 1.019 121.525 120.500 0.011 0.000 2.070 119 R HA 0.196 4.537 4.340 0.002 0.000 0.227 119 R C 3.139 179.457 176.300 0.030 0.000 1.147 119 R CA 1.236 57.346 56.100 0.017 0.000 0.924 119 R CB -1.059 29.246 30.300 0.009 0.000 0.827 119 R HN 0.476 nan 8.270 nan 0.000 0.431 120 A N 0.772 123.607 122.820 0.025 0.000 1.985 120 A HA -0.223 4.098 4.320 0.002 0.000 0.223 120 A C 2.356 179.978 177.584 0.063 0.000 1.189 120 A CA 2.213 54.270 52.037 0.034 0.000 0.658 120 A CB -0.847 18.156 19.000 0.005 0.000 0.820 120 A HN 0.199 nan 8.150 nan 0.000 0.464 121 V N -1.004 118.939 119.914 0.048 0.000 2.323 121 V HA -0.177 3.944 4.120 0.002 0.000 0.244 121 V C 2.704 178.882 176.094 0.141 0.000 1.041 121 V CA 2.323 64.676 62.300 0.088 0.000 1.025 121 V CB -1.203 30.647 31.823 0.045 0.000 0.656 121 V HN 0.629 nan 8.190 nan 0.000 0.451 122 T N -0.230 114.373 114.554 0.083 0.000 2.684 122 T HA -0.270 4.081 4.350 0.002 0.000 0.267 122 T C 1.877 176.620 174.700 0.073 0.000 1.036 122 T CA 1.802 63.942 62.100 0.066 0.000 1.148 122 T CB -0.278 68.612 68.868 0.038 0.000 0.863 122 T HN 0.402 nan 8.240 nan 0.000 0.436 123 K N -0.150 120.296 120.400 0.077 0.000 2.519 123 K HA -0.105 4.216 4.320 0.002 0.000 0.196 123 K C 1.707 178.375 176.600 0.114 0.000 1.041 123 K CA 0.719 57.049 56.287 0.072 0.000 0.954 123 K CB -0.107 32.432 32.500 0.065 0.000 0.774 123 K HN 0.484 nan 8.250 nan 0.000 0.480 124 Y N -0.521 119.783 120.300 0.006 0.000 2.509 124 Y HA 0.179 4.730 4.550 0.001 0.000 0.270 124 Y C 1.425 177.328 175.900 0.006 0.000 1.103 124 Y CA 0.393 58.497 58.100 0.008 0.000 1.278 124 Y CB 0.466 38.932 38.460 0.009 0.000 1.087 124 Y HN -0.065 nan 8.280 nan 0.000 0.542 125 S N 0.078 115.770 115.700 -0.013 0.000 2.660 125 S HA -0.045 4.426 4.470 0.002 0.000 0.223 125 S C 1.150 175.681 174.600 -0.115 0.000 0.963 125 S CA 0.662 58.806 58.200 -0.093 0.000 0.932 125 S CB -0.652 62.551 63.200 0.005 0.000 0.775 125 S HN 0.497 nan 8.310 nan 0.000 0.531 126 S N 1.797 117.427 115.700 -0.117 0.000 2.994 126 S HA 0.068 4.539 4.470 0.002 0.000 0.247 126 S C 0.825 175.341 174.600 -0.140 0.000 1.323 126 S CA -0.442 57.705 58.200 -0.088 0.000 1.246 126 S CB -0.620 62.550 63.200 -0.051 0.000 0.994 126 S HN 0.338 nan 8.310 nan 0.000 0.484 127 S N 0.827 116.413 115.700 -0.190 0.000 3.361 127 S HA 0.161 4.632 4.470 0.002 0.000 0.246 127 S C 0.776 175.305 174.600 -0.118 0.000 1.237 127 S CA 0.102 58.175 58.200 -0.212 0.000 1.240 127 S CB -1.209 61.852 63.200 -0.232 0.000 1.154 127 S HN 0.802 nan 8.310 nan 0.000 0.461 128 T N -1.198 113.302 114.554 -0.089 0.000 2.352 128 T HA 0.276 4.627 4.350 0.002 0.000 0.186 128 T C 1.269 175.942 174.700 -0.045 0.000 0.706 128 T CA -0.049 62.017 62.100 -0.056 0.000 1.355 128 T CB -0.025 68.817 68.868 -0.043 0.000 2.156 128 T HN 0.332 nan 8.240 nan 0.000 0.441 129 Q N 2.055 121.835 119.800 -0.032 0.000 1.856 129 Q HA 0.348 4.689 4.340 0.002 0.000 0.228 129 Q C 1.317 177.304 176.000 -0.022 0.000 0.987 129 Q CA 0.700 56.489 55.803 -0.023 0.000 0.873 129 Q CB -1.175 27.553 28.738 -0.017 0.000 0.928 129 Q HN 1.441 nan 8.270 nan 0.000 0.425 130 A N 0.000 122.809 122.820 -0.019 0.000 2.254 130 A HA 0.000 4.321 4.320 0.002 0.000 0.244 130 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 130 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486