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 1gqm_1_I DATA FIRST_RESID 1 DATA SEQUENCE TKLEEHLEGI VNIFHQYSVR KGHFDTLSKG ELKQLLTKEL ANTIKNIKDK DATA SEQUENCE AVIDEIFQGL DANQDEQVDF QEFISLVAIA LKAAHYH 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 0.000 174.673 174.700 -0.046 0.000 1.109 1 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 2 K N 0.067 120.439 120.400 -0.046 0.000 1.991 2 K HA 0.275 4.595 4.320 -0.000 0.000 0.207 2 K C 2.156 178.691 176.600 -0.108 0.000 1.045 2 K CA 1.290 57.514 56.287 -0.106 0.000 0.937 2 K CB -0.689 31.788 32.500 -0.039 0.000 0.720 2 K HN 0.462 nan 8.250 nan 0.000 0.438 3 L N 1.677 122.906 121.223 0.009 0.000 2.051 3 L HA -0.248 4.092 4.340 -0.000 0.000 0.214 3 L C 1.798 178.693 176.870 0.041 0.000 1.076 3 L CA 2.013 56.897 54.840 0.072 0.000 0.758 3 L CB -0.801 41.297 42.059 0.065 0.000 0.890 3 L HN 0.370 nan 8.230 nan 0.000 0.433 4 E N -0.657 119.546 120.200 0.004 0.000 2.110 4 E HA -0.223 4.126 4.350 -0.000 0.000 0.193 4 E C 1.992 178.586 176.600 -0.010 0.000 0.988 4 E CA 1.239 57.643 56.400 0.007 0.000 0.804 4 E CB 0.051 29.751 29.700 0.000 0.000 0.745 4 E HN 0.567 nan 8.360 nan 0.000 0.458 5 E N -0.297 119.855 120.200 -0.079 0.000 2.072 5 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 5 E C 2.000 178.542 176.600 -0.097 0.000 0.985 5 E CA 0.813 57.139 56.400 -0.124 0.000 0.801 5 E CB -0.014 29.558 29.700 -0.213 0.000 0.750 5 E HN 0.359 nan 8.360 nan 0.000 0.452 6 H N 0.436 119.534 119.070 0.047 0.000 2.423 6 H HA -0.037 4.519 4.556 -0.000 0.000 0.297 6 H C 2.251 177.620 175.328 0.068 0.000 1.075 6 H CA 0.810 56.892 56.048 0.057 0.000 1.342 6 H CB -0.095 29.698 29.762 0.052 0.000 1.395 6 H HN 0.160 nan 8.280 nan 0.000 0.530 7 L N 0.294 121.617 121.223 0.166 0.000 2.027 7 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 7 L C 2.510 179.453 176.870 0.121 0.000 1.074 7 L CA 1.218 56.139 54.840 0.135 0.000 0.745 7 L CB -0.473 41.645 42.059 0.099 0.000 0.898 7 L HN 0.240 nan 8.230 nan 0.000 0.433 8 E N 0.221 120.470 120.200 0.081 0.000 2.118 8 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 8 E C 2.095 178.748 176.600 0.089 0.000 0.992 8 E CA 1.125 57.562 56.400 0.062 0.000 0.804 8 E CB -0.111 29.610 29.700 0.035 0.000 0.741 8 E HN 0.543 nan 8.360 nan 0.000 0.458 9 G N 1.302 110.172 108.800 0.116 0.000 2.433 9 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 9 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 9 G C 1.580 176.585 174.900 0.176 0.000 1.186 9 G CA 0.777 45.964 45.100 0.145 0.000 0.779 9 G HN 0.187 nan 8.290 nan 0.000 0.543 10 I N 0.362 121.054 120.570 0.202 0.000 2.163 10 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 10 I C 2.796 179.091 176.117 0.296 0.000 1.085 10 I CA 0.642 62.102 61.300 0.266 0.000 1.347 10 I CB -0.449 37.704 38.000 0.255 0.000 1.044 10 I HN 0.033 nan 8.210 nan 0.000 0.408 11 V N 1.270 121.298 119.914 0.190 0.000 2.255 11 V HA -0.298 3.821 4.120 -0.000 0.000 0.247 11 V C 2.251 178.350 176.094 0.009 0.000 1.051 11 V CA 2.104 64.409 62.300 0.009 0.000 1.018 11 V CB -0.817 30.928 31.823 -0.129 0.000 0.641 11 V HN 0.452 nan 8.190 nan 0.000 0.445 12 N N -0.054 118.699 118.700 0.089 0.000 2.061 12 N HA -0.165 4.575 4.740 -0.000 0.000 0.193 12 N C 1.636 177.242 175.510 0.161 0.000 1.030 12 N CA 1.668 54.793 53.050 0.125 0.000 0.856 12 N CB -0.462 38.093 38.487 0.114 0.000 1.023 12 N HN 0.384 nan 8.380 nan 0.000 0.424 13 I N 0.365 121.057 120.570 0.205 0.000 2.286 13 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 13 I C 2.062 178.358 176.117 0.297 0.000 1.115 13 I CA 0.671 62.131 61.300 0.267 0.000 1.392 13 I CB -0.345 37.833 38.000 0.297 0.000 1.065 13 I HN 0.056 nan 8.210 nan 0.000 0.418 14 F N 0.884 120.865 119.950 0.051 0.000 2.095 14 F HA -0.295 4.232 4.527 -0.000 0.000 0.298 14 F C 2.561 178.350 175.800 -0.018 0.000 1.104 14 F CA 2.014 59.933 58.000 -0.135 0.000 1.232 14 F CB -0.528 38.323 39.000 -0.249 0.000 0.987 14 F HN 0.165 nan 8.300 nan 0.000 0.475 15 H N -0.919 118.263 119.070 0.187 0.000 2.389 15 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 15 H C 2.226 177.528 175.328 -0.043 0.000 1.081 15 H CA 1.036 57.108 56.048 0.042 0.000 1.345 15 H CB -0.251 29.593 29.762 0.136 0.000 1.393 15 H HN 0.405 nan 8.280 nan 0.000 0.520 16 Q N 0.146 119.997 119.800 0.086 0.000 2.217 16 Q HA -0.231 4.108 4.340 -0.000 0.000 0.209 16 Q C 0.935 176.759 176.000 -0.293 0.000 0.988 16 Q CA 1.712 57.457 55.803 -0.097 0.000 0.878 16 Q CB 0.071 28.737 28.738 -0.120 0.000 0.909 16 Q HN 0.618 nan 8.270 nan 0.000 0.424 17 Y N -1.540 118.685 120.300 -0.124 0.000 2.503 17 Y HA 0.032 4.581 4.550 -0.000 0.000 0.277 17 Y C 2.605 178.369 175.900 -0.227 0.000 1.102 17 Y CA 0.696 58.693 58.100 -0.173 0.000 1.261 17 Y CB 0.303 38.643 38.460 -0.200 0.000 1.096 17 Y HN 0.204 nan 8.280 nan 0.000 0.546 18 S N -0.467 115.122 115.700 -0.184 0.000 2.461 18 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 18 S C 1.824 176.363 174.600 -0.102 0.000 1.005 18 S CA 0.908 58.984 58.200 -0.206 0.000 0.942 18 S CB -1.122 61.906 63.200 -0.287 0.000 0.776 18 S HN 0.241 nan 8.310 nan 0.000 0.514 19 V N 0.578 120.466 119.914 -0.045 0.000 2.515 19 V HA -0.056 4.064 4.120 -0.000 0.000 0.250 19 V C 2.624 178.620 176.094 -0.162 0.000 1.058 19 V CA 1.468 63.754 62.300 -0.023 0.000 1.064 19 V CB -1.198 30.662 31.823 0.062 0.000 0.675 19 V HN 0.302 nan 8.190 nan 0.000 0.461 20 R N 0.807 121.223 120.500 -0.140 0.000 2.096 20 R HA -0.036 4.304 4.340 -0.000 0.000 0.240 20 R C 0.773 176.963 176.300 -0.185 0.000 1.139 20 R CA 1.479 57.494 56.100 -0.142 0.000 0.952 20 R CB -0.100 30.133 30.300 -0.111 0.000 0.854 20 R HN 0.522 nan 8.270 nan 0.000 0.436 21 K N -1.237 119.034 120.400 -0.214 0.000 2.482 21 K HA 0.364 4.684 4.320 -0.000 0.000 0.257 21 K C 0.001 176.416 176.600 -0.309 0.000 0.969 21 K CA -0.144 56.004 56.287 -0.231 0.000 0.842 21 K CB 2.342 34.742 32.500 -0.166 0.000 1.359 21 K HN 0.237 nan 8.250 nan 0.000 0.441 22 G N 1.438 110.056 108.800 -0.305 0.000 2.582 22 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.288 22 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.288 22 G C -0.383 174.291 174.900 -0.377 0.000 1.247 22 G CA -0.009 44.894 45.100 -0.329 0.000 0.972 22 G HN 0.797 nan 8.290 nan 0.000 0.557 23 H N 0.436 119.440 119.070 -0.110 0.000 3.001 23 H HA 0.223 4.779 4.556 -0.000 0.000 0.334 23 H C 1.296 176.575 175.328 -0.081 0.000 1.034 23 H CA 0.166 56.189 56.048 -0.042 0.000 1.420 23 H CB -0.073 29.724 29.762 0.058 0.000 1.405 23 H HN 0.364 nan 8.280 nan 0.000 0.593 24 F N 1.006 121.004 119.950 0.080 0.000 2.365 24 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 24 F C 1.322 177.143 175.800 0.033 0.000 1.090 24 F CA 1.179 59.187 58.000 0.014 0.000 1.408 24 F CB -0.011 38.976 39.000 -0.022 0.000 1.060 24 F HN 0.540 nan 8.300 nan 0.000 0.534 25 D N -2.099 118.483 120.400 0.303 0.000 2.398 25 D HA 0.084 4.724 4.640 -0.000 0.000 0.210 25 D C 0.477 177.053 176.300 0.460 0.000 1.094 25 D CA 0.340 54.545 54.000 0.342 0.000 0.839 25 D CB -0.621 40.343 40.800 0.274 0.000 0.963 25 D HN 0.154 nan 8.370 nan 0.000 0.506 26 T N -1.840 112.918 114.554 0.339 0.000 2.907 26 T HA 0.620 4.970 4.350 -0.000 0.000 0.292 26 T C -0.389 174.370 174.700 0.098 0.000 1.043 26 T CA -0.983 61.319 62.100 0.337 0.000 1.003 26 T CB 1.788 70.930 68.868 0.458 0.000 1.084 26 T HN -0.033 nan 8.240 nan 0.000 0.483 27 L N 3.237 124.516 121.223 0.095 0.000 2.265 27 L HA 0.458 4.798 4.340 -0.000 0.000 0.288 27 L C 1.105 178.040 176.870 0.108 0.000 1.058 27 L CA -0.704 54.138 54.840 0.004 0.000 0.809 27 L CB 1.251 43.323 42.059 0.022 0.000 1.179 27 L HN 0.992 nan 8.230 nan 0.000 0.429 28 S N 2.072 117.772 115.700 -0.001 0.000 2.645 28 S HA 0.165 4.635 4.470 -0.000 0.000 0.266 28 S C 0.986 175.507 174.600 -0.132 0.000 1.258 28 S CA -0.668 57.522 58.200 -0.017 0.000 0.990 28 S CB 1.456 64.586 63.200 -0.117 0.000 0.967 28 S HN 0.701 nan 8.310 nan 0.000 0.556 29 K N 1.004 121.095 120.400 -0.515 0.000 2.044 29 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 29 K C 2.077 178.450 176.600 -0.377 0.000 1.049 29 K CA 1.871 57.597 56.287 -0.934 0.000 0.927 29 K CB -1.298 30.533 32.500 -1.116 0.000 0.713 29 K HN 0.794 nan 8.250 nan 0.000 0.443 30 G N 0.768 109.420 108.800 -0.247 0.000 2.480 30 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 30 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 30 G C 1.137 175.985 174.900 -0.087 0.000 1.200 30 G CA 1.177 46.192 45.100 -0.141 0.000 0.782 30 G HN 0.525 nan 8.290 nan 0.000 0.554 31 E N -0.043 120.113 120.200 -0.074 0.000 2.085 31 E HA -0.148 4.201 4.350 -0.000 0.000 0.194 31 E C 2.395 178.983 176.600 -0.020 0.000 0.994 31 E CA 0.965 57.355 56.400 -0.015 0.000 0.801 31 E CB -0.236 29.440 29.700 -0.040 0.000 0.743 31 E HN 0.356 nan 8.360 nan 0.000 0.453 32 L N 1.813 123.017 121.223 -0.031 0.000 2.083 32 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 32 L C 2.268 179.119 176.870 -0.030 0.000 1.083 32 L CA 1.815 56.657 54.840 0.004 0.000 0.752 32 L CB -0.285 41.870 42.059 0.160 0.000 0.899 32 L HN -0.068 nan 8.230 nan 0.000 0.433 33 K N -0.907 119.462 120.400 -0.052 0.000 2.057 33 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 33 K C 2.004 178.582 176.600 -0.037 0.000 1.049 33 K CA 1.865 58.127 56.287 -0.042 0.000 0.931 33 K CB -0.146 32.321 32.500 -0.055 0.000 0.714 33 K HN 0.554 nan 8.250 nan 0.000 0.440 34 Q N 0.740 120.528 119.800 -0.020 0.000 2.046 34 Q HA -0.153 4.186 4.340 -0.000 0.000 0.200 34 Q C 2.332 178.252 176.000 -0.134 0.000 0.975 34 Q CA 1.499 57.317 55.803 0.026 0.000 0.836 34 Q CB -0.187 28.653 28.738 0.171 0.000 0.896 34 Q HN 0.392 nan 8.270 nan 0.000 0.428 35 L N 0.699 121.670 121.223 -0.420 0.000 1.989 35 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 35 L C 2.191 178.847 176.870 -0.357 0.000 1.071 35 L CA 1.298 55.580 54.840 -0.930 0.000 0.749 35 L CB -0.235 41.331 42.059 -0.822 0.000 0.890 35 L HN 0.226 nan 8.230 nan 0.000 0.431 36 L N -0.269 120.864 121.223 -0.150 0.000 1.989 36 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 36 L C 2.772 179.618 176.870 -0.041 0.000 1.071 36 L CA 2.121 56.932 54.840 -0.049 0.000 0.749 36 L CB -1.203 40.857 42.059 0.001 0.000 0.890 36 L HN 0.525 nan 8.230 nan 0.000 0.431 37 T N -2.944 111.588 114.554 -0.037 0.000 2.881 37 T HA -0.230 4.120 4.350 -0.000 0.000 0.270 37 T C 1.821 176.525 174.700 0.008 0.000 1.068 37 T CA 1.452 63.548 62.100 -0.007 0.000 1.131 37 T CB -0.049 68.820 68.868 0.003 0.000 0.871 37 T HN 0.270 nan 8.240 nan 0.000 0.479 38 K N 0.071 120.474 120.400 0.004 0.000 2.262 38 K HA 0.115 4.435 4.320 -0.000 0.000 0.200 38 K C 2.251 178.877 176.600 0.044 0.000 1.058 38 K CA 0.225 56.541 56.287 0.049 0.000 0.974 38 K CB 0.401 32.975 32.500 0.123 0.000 0.910 38 K HN 0.119 nan 8.250 nan 0.000 0.484 39 E N 0.340 120.544 120.200 0.006 0.000 2.299 39 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 39 E C 0.745 177.365 176.600 0.033 0.000 0.998 39 E CA 0.643 57.061 56.400 0.031 0.000 0.851 39 E CB 0.473 30.178 29.700 0.009 0.000 0.795 39 E HN 0.159 nan 8.360 nan 0.000 0.492 40 L N -0.386 120.848 121.223 0.018 0.000 3.069 40 L HA 0.315 4.655 4.340 -0.000 0.000 0.271 40 L C 1.583 178.473 176.870 0.033 0.000 1.201 40 L CA -0.048 54.810 54.840 0.030 0.000 1.015 40 L CB 0.036 42.109 42.059 0.024 0.000 1.371 40 L HN -0.099 nan 8.230 nan 0.000 0.574 41 A N 0.069 122.905 122.820 0.028 0.000 2.042 41 A HA -0.179 4.141 4.320 -0.000 0.000 0.222 41 A C 1.464 179.068 177.584 0.033 0.000 1.167 41 A CA 1.758 53.811 52.037 0.027 0.000 0.649 41 A CB -0.397 18.617 19.000 0.024 0.000 0.809 41 A HN 0.566 nan 8.150 nan 0.000 0.457 42 N N -1.287 117.436 118.700 0.038 0.000 2.380 42 N HA 0.105 4.845 4.740 -0.000 0.000 0.255 42 N C 0.098 175.666 175.510 0.097 0.000 1.158 42 N CA 0.505 53.578 53.050 0.040 0.000 0.878 42 N CB 0.895 39.379 38.487 -0.006 0.000 1.138 42 N HN 0.377 nan 8.380 nan 0.000 0.509 43 T N -0.315 114.303 114.554 0.106 0.000 3.176 43 T HA 0.340 4.690 4.350 -0.000 0.000 0.259 43 T C 0.643 175.396 174.700 0.088 0.000 0.978 43 T CA 0.211 62.401 62.100 0.150 0.000 1.050 43 T CB 1.122 70.058 68.868 0.115 0.000 1.136 43 T HN 0.016 nan 8.240 nan 0.000 0.465 44 I N 3.429 124.030 120.570 0.051 0.000 2.339 44 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 44 I C 0.149 176.284 176.117 0.030 0.000 0.994 44 I CA -0.837 60.479 61.300 0.026 0.000 1.191 44 I CB 1.509 39.516 38.000 0.012 0.000 1.343 44 I HN 0.183 nan 8.210 nan 0.000 0.458 45 K N 6.945 127.362 120.400 0.029 0.000 2.550 45 K HA -0.081 4.239 4.320 -0.000 0.000 0.280 45 K C 0.447 177.059 176.600 0.021 0.000 0.987 45 K CA 0.571 56.875 56.287 0.029 0.000 1.048 45 K CB 0.084 32.600 32.500 0.027 0.000 0.879 45 K HN 0.751 nan 8.250 nan 0.000 0.491 46 N N 1.859 120.572 118.700 0.021 0.000 2.693 46 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 46 N C 0.477 175.996 175.510 0.015 0.000 1.119 46 N CA 0.407 53.467 53.050 0.017 0.000 0.717 46 N CB -0.776 37.719 38.487 0.014 0.000 1.071 46 N HN 0.601 nan 8.380 nan 0.000 0.555 47 I N 0.881 121.461 120.570 0.017 0.000 2.953 47 I HA -0.203 3.967 4.170 -0.000 0.000 0.271 47 I C 1.519 177.643 176.117 0.013 0.000 1.286 47 I CA 1.568 62.878 61.300 0.016 0.000 1.449 47 I CB 0.021 38.032 38.000 0.017 0.000 1.086 47 I HN 0.144 nan 8.210 nan 0.000 0.483 48 K N 0.068 120.476 120.400 0.012 0.000 2.426 48 K HA 0.056 4.376 4.320 -0.000 0.000 0.193 48 K C 0.040 176.644 176.600 0.007 0.000 1.028 48 K CA 0.037 56.329 56.287 0.009 0.000 1.047 48 K CB -0.078 32.427 32.500 0.009 0.000 0.821 48 K HN 0.294 nan 8.250 nan 0.000 0.513 49 D N 1.835 122.240 120.400 0.009 0.000 2.350 49 D HA 0.017 4.657 4.640 -0.000 0.000 0.249 49 D C 0.780 177.084 176.300 0.006 0.000 1.119 49 D CA 0.057 54.062 54.000 0.007 0.000 0.886 49 D CB 1.539 42.344 40.800 0.008 0.000 1.195 49 D HN -0.135 nan 8.370 nan 0.000 0.437 50 K N 1.773 122.175 120.400 0.003 0.000 2.032 50 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 50 K C 1.724 178.328 176.600 0.007 0.000 1.048 50 K CA 1.208 57.495 56.287 0.000 0.000 0.927 50 K CB -0.042 32.456 32.500 -0.004 0.000 0.712 50 K HN 0.475 nan 8.250 nan 0.000 0.441 51 A N 0.673 123.499 122.820 0.009 0.000 1.908 51 A HA -0.139 4.180 4.320 -0.000 0.000 0.218 51 A C 2.265 179.861 177.584 0.021 0.000 1.181 51 A CA 1.796 53.842 52.037 0.015 0.000 0.627 51 A CB -0.618 18.389 19.000 0.012 0.000 0.818 51 A HN 0.162 nan 8.150 nan 0.000 0.445 52 V N -0.019 119.906 119.914 0.018 0.000 2.427 52 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 52 V C 2.374 178.488 176.094 0.033 0.000 1.051 52 V CA 1.829 64.142 62.300 0.022 0.000 1.048 52 V CB -0.720 31.113 31.823 0.017 0.000 0.666 52 V HN 0.560 nan 8.190 nan 0.000 0.456 53 I N 0.386 120.974 120.570 0.031 0.000 2.179 53 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 53 I C 2.344 178.506 176.117 0.075 0.000 1.088 53 I CA 1.665 62.991 61.300 0.043 0.000 1.357 53 I CB -0.422 37.587 38.000 0.015 0.000 1.051 53 I HN 0.342 nan 8.210 nan 0.000 0.409 54 D N 0.603 121.038 120.400 0.058 0.000 2.092 54 D HA -0.248 4.392 4.640 -0.000 0.000 0.193 54 D C 1.975 178.350 176.300 0.125 0.000 0.994 54 D CA 1.279 55.333 54.000 0.091 0.000 0.828 54 D CB -0.461 40.373 40.800 0.057 0.000 0.963 54 D HN 0.341 nan 8.370 nan 0.000 0.450 55 E N 0.029 120.275 120.200 0.076 0.000 2.086 55 E HA -0.191 4.159 4.350 -0.000 0.000 0.200 55 E C 2.295 178.936 176.600 0.067 0.000 1.012 55 E CA 0.869 57.304 56.400 0.057 0.000 0.812 55 E CB -0.154 29.566 29.700 0.033 0.000 0.743 55 E HN 0.263 nan 8.360 nan 0.000 0.453 56 I N -0.032 120.585 120.570 0.079 0.000 2.202 56 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 56 I C 2.208 178.394 176.117 0.115 0.000 1.091 56 I CA 0.750 62.094 61.300 0.074 0.000 1.368 56 I CB -0.245 37.797 38.000 0.070 0.000 1.058 56 I HN 0.164 nan 8.210 nan 0.000 0.410 57 F N 1.658 121.620 119.950 0.020 0.000 2.095 57 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 57 F C 2.631 178.447 175.800 0.027 0.000 1.104 57 F CA 1.683 59.701 58.000 0.029 0.000 1.232 57 F CB -0.271 38.743 39.000 0.024 0.000 0.987 57 F HN 0.067 nan 8.300 nan 0.000 0.475 58 Q N -0.084 119.767 119.800 0.085 0.000 2.224 58 Q HA -0.041 4.299 4.340 -0.000 0.000 0.203 58 Q C 2.473 178.423 176.000 -0.084 0.000 0.970 58 Q CA 1.232 57.023 55.803 -0.020 0.000 0.865 58 Q CB -1.090 27.684 28.738 0.060 0.000 0.922 58 Q HN 0.559 nan 8.270 nan 0.000 0.445 59 G N 0.141 108.906 108.800 -0.058 0.000 2.430 59 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.216 59 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.216 59 G C 1.485 176.329 174.900 -0.094 0.000 1.146 59 G CA 0.002 45.064 45.100 -0.064 0.000 0.793 59 G HN 0.234 nan 8.290 nan 0.000 0.537 60 L N 0.232 121.380 121.223 -0.125 0.000 2.179 60 L HA 0.104 4.444 4.340 -0.000 0.000 0.208 60 L C 1.110 177.880 176.870 -0.166 0.000 1.096 60 L CA 0.405 55.175 54.840 -0.118 0.000 0.779 60 L CB -0.054 41.962 42.059 -0.070 0.000 0.922 60 L HN 0.060 nan 8.230 nan 0.000 0.443 61 D N 0.796 121.019 120.400 -0.295 0.000 2.801 61 D HA 0.167 4.807 4.640 -0.000 0.000 0.232 61 D C 1.324 177.534 176.300 -0.149 0.000 1.128 61 D CA 0.257 54.090 54.000 -0.279 0.000 1.003 61 D CB 0.769 41.277 40.800 -0.487 0.000 1.110 61 D HN 0.151 nan 8.370 nan 0.000 0.477 62 A N 2.893 125.655 122.820 -0.098 0.000 1.927 62 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 62 A C 1.862 179.419 177.584 -0.044 0.000 1.185 62 A CA 1.771 53.771 52.037 -0.062 0.000 0.639 62 A CB -0.480 18.491 19.000 -0.048 0.000 0.820 62 A HN 0.610 nan 8.150 nan 0.000 0.451 63 N N -1.266 117.413 118.700 -0.036 0.000 2.383 63 N HA -0.029 4.711 4.740 -0.000 0.000 0.192 63 N C -0.131 175.372 175.510 -0.010 0.000 1.141 63 N CA 0.795 53.835 53.050 -0.017 0.000 0.851 63 N CB -0.129 38.356 38.487 -0.005 0.000 0.976 63 N HN 0.432 nan 8.380 nan 0.000 0.465 64 Q N 0.266 120.052 119.800 -0.024 0.000 2.481 64 Q HA -0.159 4.181 4.340 -0.000 0.000 0.272 64 Q C -0.620 175.396 176.000 0.027 0.000 1.157 64 Q CA 1.398 57.199 55.803 -0.004 0.000 0.935 64 Q CB -2.203 26.538 28.738 0.005 0.000 1.338 64 Q HN 0.833 nan 8.270 nan 0.000 0.494 65 D N -0.385 120.036 120.400 0.035 0.000 2.336 65 D HA 0.073 4.713 4.640 -0.000 0.000 0.228 65 D C 0.293 176.673 176.300 0.133 0.000 1.120 65 D CA 0.023 54.067 54.000 0.074 0.000 0.839 65 D CB 0.388 41.229 40.800 0.068 0.000 0.932 65 D HN 0.127 nan 8.370 nan 0.000 0.509 66 E N -0.794 119.495 120.200 0.147 0.000 3.170 66 E HA -0.192 4.158 4.350 -0.000 0.000 0.284 66 E C -0.398 176.439 176.600 0.395 0.000 0.967 66 E CA 0.807 57.385 56.400 0.295 0.000 0.919 66 E CB -1.518 28.319 29.700 0.228 0.000 1.469 66 E HN 0.572 nan 8.360 nan 0.000 0.444 67 Q N -0.639 119.306 119.800 0.242 0.000 2.397 67 Q HA 0.567 4.906 4.340 -0.000 0.000 0.275 67 Q C -0.333 175.754 176.000 0.145 0.000 1.090 67 Q CA -0.737 55.233 55.803 0.278 0.000 0.809 67 Q CB 2.763 31.698 28.738 0.330 0.000 1.362 67 Q HN -0.042 nan 8.270 nan 0.000 0.431 68 V N 3.166 123.209 119.914 0.215 0.000 2.311 68 V HA 0.138 4.257 4.120 -0.000 0.000 0.275 68 V C -0.184 176.089 176.094 0.298 0.000 1.022 68 V CA -0.668 61.735 62.300 0.172 0.000 0.830 68 V CB 1.034 32.981 31.823 0.208 0.000 1.012 68 V HN 0.729 nan 8.190 nan 0.000 0.452 69 D N 2.797 123.348 120.400 0.251 0.000 2.451 69 D HA 0.137 4.777 4.640 -0.000 0.000 0.259 69 D C 0.997 177.440 176.300 0.239 0.000 1.201 69 D CA -0.715 53.476 54.000 0.319 0.000 1.028 69 D CB 0.712 41.651 40.800 0.233 0.000 1.095 69 D HN 0.200 nan 8.370 nan 0.000 0.539 70 F N -0.047 119.889 119.950 -0.024 0.000 2.171 70 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 70 F C 2.207 177.960 175.800 -0.079 0.000 1.090 70 F CA 1.487 59.302 58.000 -0.308 0.000 1.293 70 F CB -0.101 38.635 39.000 -0.439 0.000 1.013 70 F HN 0.189 nan 8.300 nan 0.000 0.486 71 Q N 0.250 120.033 119.800 -0.027 0.000 2.124 71 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 71 Q C 2.098 178.023 176.000 -0.125 0.000 0.977 71 Q CA 1.709 57.458 55.803 -0.091 0.000 0.850 71 Q CB -0.596 28.139 28.738 -0.004 0.000 0.901 71 Q HN 0.560 nan 8.270 nan 0.000 0.429 72 E N -0.182 119.989 120.200 -0.048 0.000 2.204 72 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 72 E C 1.517 178.101 176.600 -0.027 0.000 0.989 72 E CA 0.341 56.721 56.400 -0.032 0.000 0.824 72 E CB -0.148 29.560 29.700 0.013 0.000 0.756 72 E HN 0.282 nan 8.360 nan 0.000 0.477 73 F N 0.743 120.545 119.950 -0.246 0.000 2.407 73 F HA -0.048 4.479 4.527 -0.000 0.000 0.299 73 F C 1.778 177.380 175.800 -0.330 0.000 1.097 73 F CA 0.542 58.398 58.000 -0.241 0.000 1.422 73 F CB 0.196 39.034 39.000 -0.271 0.000 1.067 73 F HN -0.065 nan 8.300 nan 0.000 0.539 74 I N -0.405 119.896 120.570 -0.447 0.000 2.264 74 I HA -0.328 3.842 4.170 -0.000 0.000 0.248 74 I C 2.297 178.207 176.117 -0.346 0.000 1.111 74 I CA 1.323 62.353 61.300 -0.450 0.000 1.382 74 I CB -0.509 37.284 38.000 -0.345 0.000 1.060 74 I HN 0.059 nan 8.210 nan 0.000 0.418 75 S N 0.703 116.246 115.700 -0.262 0.000 2.399 75 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 75 S C 1.883 176.331 174.600 -0.254 0.000 1.022 75 S CA 1.085 59.160 58.200 -0.209 0.000 0.983 75 S CB -0.316 62.795 63.200 -0.148 0.000 0.803 75 S HN 0.350 nan 8.310 nan 0.000 0.480 76 L N 1.623 122.630 121.223 -0.361 0.000 2.156 76 L HA 0.033 4.372 4.340 -0.000 0.000 0.208 76 L C 2.022 178.641 176.870 -0.419 0.000 1.095 76 L CA 1.235 55.852 54.840 -0.372 0.000 0.770 76 L CB -0.362 41.475 42.059 -0.370 0.000 0.914 76 L HN 0.099 nan 8.230 nan 0.000 0.439 77 V N -0.017 119.574 119.914 -0.538 0.000 2.427 77 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 77 V C 2.783 178.745 176.094 -0.221 0.000 1.051 77 V CA 1.446 63.525 62.300 -0.369 0.000 1.048 77 V CB -1.329 30.290 31.823 -0.341 0.000 0.666 77 V HN 0.583 nan 8.190 nan 0.000 0.456 78 A N 0.265 122.959 122.820 -0.210 0.000 1.865 78 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 78 A C 2.191 179.694 177.584 -0.136 0.000 1.191 78 A CA 2.081 54.028 52.037 -0.151 0.000 0.623 78 A CB -0.589 18.328 19.000 -0.138 0.000 0.826 78 A HN 0.479 nan 8.150 nan 0.000 0.444 79 I N -0.173 120.311 120.570 -0.143 0.000 2.127 79 I HA -0.336 3.833 4.170 -0.000 0.000 0.241 79 I C 2.985 179.032 176.117 -0.116 0.000 1.075 79 I CA 1.329 62.555 61.300 -0.124 0.000 1.334 79 I CB -0.326 37.604 38.000 -0.117 0.000 1.040 79 I HN 0.368 nan 8.210 nan 0.000 0.405 80 A N 0.391 123.141 122.820 -0.117 0.000 1.902 80 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 80 A C 2.343 179.888 177.584 -0.065 0.000 1.181 80 A CA 1.353 53.340 52.037 -0.083 0.000 0.623 80 A CB -0.859 18.094 19.000 -0.079 0.000 0.818 80 A HN 0.402 nan 8.150 nan 0.000 0.443 81 L N -0.670 120.509 121.223 -0.074 0.000 2.083 81 L HA -0.209 4.130 4.340 -0.000 0.000 0.209 81 L C 2.686 179.534 176.870 -0.037 0.000 1.083 81 L CA 1.922 56.735 54.840 -0.045 0.000 0.752 81 L CB -0.274 41.748 42.059 -0.061 0.000 0.899 81 L HN 0.479 nan 8.230 nan 0.000 0.433 82 K N -0.116 120.239 120.400 -0.075 0.000 2.097 82 K HA -0.173 4.146 4.320 -0.000 0.000 0.205 82 K C 1.980 178.519 176.600 -0.101 0.000 1.050 82 K CA 1.273 57.511 56.287 -0.082 0.000 0.938 82 K CB 0.000 32.425 32.500 -0.125 0.000 0.718 82 K HN 0.310 nan 8.250 nan 0.000 0.442 83 A N 0.771 123.507 122.820 -0.141 0.000 1.968 83 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 83 A C 2.201 179.579 177.584 -0.344 0.000 1.169 83 A CA 1.482 53.388 52.037 -0.218 0.000 0.638 83 A CB -0.425 18.479 19.000 -0.161 0.000 0.812 83 A HN 0.434 nan 8.150 nan 0.000 0.446 84 A N -1.299 121.430 122.820 -0.151 0.000 1.929 84 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 84 A C 2.090 179.694 177.584 0.034 0.000 1.176 84 A CA 1.511 53.534 52.037 -0.024 0.000 0.628 84 A CB -0.839 18.237 19.000 0.126 0.000 0.816 84 A HN 0.727 nan 8.150 nan 0.000 0.444 85 H N -2.079 116.974 119.070 -0.028 0.000 2.495 85 H HA -0.140 4.416 4.556 -0.000 0.000 0.287 85 H C 1.747 177.125 175.328 0.084 0.000 1.033 85 H CA 1.743 57.806 56.048 0.026 0.000 1.307 85 H CB -0.151 29.616 29.762 0.009 0.000 1.401 85 H HN 0.627 nan 8.280 nan 0.000 0.555 86 Y N 2.370 122.574 120.300 -0.159 0.000 2.263 86 Y HA -0.076 4.474 4.550 -0.001 0.000 0.292 86 Y C 1.548 177.347 175.900 -0.167 0.000 1.130 86 Y CA 1.008 59.005 58.100 -0.173 0.000 1.179 86 Y CB -0.301 38.085 38.460 -0.123 0.000 0.998 86 Y HN 0.394 nan 8.280 nan 0.000 0.532 87 H N 0.000 119.145 119.070 0.125 0.000 2.539 87 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 87 H CA 0.000 56.036 56.048 -0.019 0.000 1.023 87 H CB 0.000 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