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 2hwv_1_A DATA FIRST_RESID 132 DATA SEQUENCE SHMTIGDLTI HPDAYMVSKR GEKIELTHRE FELLYYLAKH IGQVMTREHL DATA SEQUENCE LQTVWGYDYF GDVRTVDVTV RRLREKIEDS PSHPTYLVTR RGVGYYLRNP DATA SEQUENCE E 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 132 S HA 0.000 nan 4.470 nan 0.000 0.327 132 S C 0.000 174.621 174.600 0.035 0.000 1.055 132 S CA 0.000 58.274 58.200 0.123 0.000 1.107 132 S CB 0.000 63.287 63.200 0.145 0.000 0.593 133 H N 4.036 123.157 119.070 0.085 0.000 2.742 133 H HA 0.486 4.993 4.556 -0.081 0.000 0.302 133 H C -0.112 175.206 175.328 -0.017 0.000 1.069 133 H CA 0.263 56.331 56.048 0.035 0.000 1.446 133 H CB 0.635 30.431 29.762 0.058 0.000 1.462 133 H HN 0.450 nan 8.280 nan 0.000 0.499 134 M N 1.786 121.401 119.600 0.026 0.000 2.501 134 M HA 0.227 4.672 4.480 -0.058 0.000 0.293 134 M C -0.218 176.051 176.300 -0.052 0.000 1.192 134 M CA -0.851 54.435 55.300 -0.023 0.000 0.886 134 M CB 2.890 35.447 32.600 -0.072 0.000 1.710 134 M HN 0.511 nan 8.290 nan 0.000 0.457 135 T N -0.271 114.262 114.554 -0.034 0.000 2.863 135 T HA 0.829 5.144 4.350 -0.058 0.000 0.285 135 T C -0.836 173.862 174.700 -0.002 0.000 1.009 135 T CA -0.667 61.417 62.100 -0.025 0.000 0.989 135 T CB 1.178 70.041 68.868 -0.008 0.000 1.004 135 T HN 0.436 nan 8.240 nan 0.000 0.455 136 I N 3.205 123.789 120.570 0.023 0.000 2.521 136 I HA 0.584 4.719 4.170 -0.058 0.000 0.277 136 I C 1.127 177.368 176.117 0.206 0.000 1.054 136 I CA 0.169 61.523 61.300 0.090 0.000 1.117 136 I CB 0.957 39.015 38.000 0.097 0.000 1.217 136 I HN 1.212 nan 8.210 nan 0.000 0.469 137 G N 4.623 113.525 108.800 0.170 0.000 2.660 137 G HA2 -0.350 3.575 3.960 -0.058 0.000 0.321 137 G HA3 -0.350 3.575 3.960 -0.058 0.000 0.321 137 G C 0.737 175.738 174.900 0.168 0.000 1.246 137 G CA 0.768 45.988 45.100 0.200 0.000 1.000 137 G HN 0.491 nan 8.290 nan 0.000 0.550 138 D N 1.134 121.673 120.400 0.231 0.000 2.363 138 D HA 0.165 4.770 4.640 -0.058 0.000 0.226 138 D C 1.239 177.519 176.300 -0.034 0.000 1.020 138 D CA 0.378 54.431 54.000 0.088 0.000 0.892 138 D CB -0.063 40.802 40.800 0.108 0.000 0.900 138 D HN 0.371 nan 8.370 nan 0.000 0.531 139 L N 0.303 121.466 121.223 -0.100 0.000 2.312 139 L HA 0.331 4.637 4.340 -0.058 0.000 0.281 139 L C 0.281 177.103 176.870 -0.079 0.000 1.070 139 L CA -0.078 54.670 54.840 -0.154 0.000 0.805 139 L CB 1.545 43.445 42.059 -0.264 0.000 1.174 139 L HN -0.311 nan 8.230 nan 0.000 0.434 140 T N 3.912 118.418 114.554 -0.080 0.000 2.840 140 T HA 0.551 4.867 4.350 -0.058 0.000 0.287 140 T C -0.206 174.412 174.700 -0.138 0.000 0.991 140 T CA -0.319 61.707 62.100 -0.122 0.000 0.964 140 T CB 1.212 69.998 68.868 -0.136 0.000 0.954 140 T HN 0.262 nan 8.240 nan 0.000 0.438 141 I N 4.279 124.766 120.570 -0.139 0.000 2.331 141 I HA 0.354 4.490 4.170 -0.058 0.000 0.292 141 I C 0.284 176.314 176.117 -0.146 0.000 0.998 141 I CA -0.767 60.509 61.300 -0.040 0.000 1.267 141 I CB 0.769 38.787 38.000 0.031 0.000 1.386 141 I HN 0.496 nan 8.210 nan 0.000 0.476 142 H N 7.007 126.131 119.070 0.090 0.000 2.616 142 H HA 0.324 4.896 4.556 0.026 0.000 0.353 142 H C -1.758 173.511 175.328 -0.099 0.000 1.170 142 H CA -1.844 54.172 56.048 -0.054 0.000 1.212 142 H CB 1.902 31.672 29.762 0.013 0.000 1.653 142 H HN 0.370 nan 8.280 nan 0.000 0.537 143 P HA -0.033 nan 4.420 nan 0.000 0.245 143 P C 0.703 177.872 177.300 -0.219 0.000 1.206 143 P CA 0.493 63.502 63.100 -0.151 0.000 0.781 143 P CB 0.409 31.988 31.700 -0.202 0.000 0.994 144 D N 0.295 120.594 120.400 -0.169 0.000 2.178 144 D HA -0.003 4.603 4.640 -0.058 0.000 0.202 144 D C 0.713 176.822 176.300 -0.319 0.000 0.974 144 D CA 0.564 54.444 54.000 -0.199 0.000 0.841 144 D CB 0.151 40.875 40.800 -0.126 0.000 0.953 144 D HN 0.117 nan 8.370 nan 0.000 0.478 145 A N -0.621 121.959 122.820 -0.400 0.000 2.594 145 A HA 0.490 4.776 4.320 -0.058 0.000 0.291 145 A C -1.747 175.367 177.584 -0.782 0.000 1.105 145 A CA -0.876 50.871 52.037 -0.482 0.000 0.694 145 A CB 0.670 19.547 19.000 -0.205 0.000 1.291 145 A HN 0.089 nan 8.150 nan 0.000 0.410 146 Y N 1.619 121.605 120.300 -0.523 0.000 2.568 146 Y HA 0.463 4.979 4.550 -0.056 0.000 0.338 146 Y C 0.646 176.445 175.900 -0.168 0.000 1.245 146 Y CA 0.519 58.261 58.100 -0.597 0.000 1.667 146 Y CB -0.312 37.943 38.460 -0.341 0.000 1.568 146 Y HN 0.714 nan 8.280 nan 0.000 0.471 147 M N 0.328 119.966 119.600 0.065 0.000 2.833 147 M HA 0.762 5.208 4.480 -0.058 0.000 0.270 147 M C -2.381 174.074 176.300 0.259 0.000 1.209 147 M CA -1.100 54.300 55.300 0.167 0.000 0.826 147 M CB 2.127 34.775 32.600 0.080 0.000 1.657 147 M HN 0.001 nan 8.290 nan 0.000 0.492 148 V N 0.697 120.710 119.914 0.165 0.000 2.876 148 V HA 0.830 4.915 4.120 -0.058 0.000 0.312 148 V C -1.176 174.960 176.094 0.070 0.000 1.085 148 V CA -0.206 62.163 62.300 0.113 0.000 0.945 148 V CB 2.712 34.566 31.823 0.053 0.000 1.017 148 V HN 1.018 nan 8.190 nan 0.000 0.428 149 S N 5.140 120.873 115.700 0.055 0.000 2.509 149 S HA 0.627 5.062 4.470 -0.058 0.000 0.297 149 S C -0.798 173.798 174.600 -0.006 0.000 1.118 149 S CA -0.648 57.580 58.200 0.046 0.000 1.074 149 S CB 1.318 64.578 63.200 0.101 0.000 1.038 149 S HN 0.714 nan 8.310 nan 0.000 0.498 150 K N 2.082 122.477 120.400 -0.008 0.000 2.668 150 K HA 0.273 4.558 4.320 -0.058 0.000 0.246 150 K C -0.767 175.831 176.600 -0.002 0.000 0.976 150 K CA -0.476 55.791 56.287 -0.033 0.000 0.902 150 K CB 0.458 32.919 32.500 -0.066 0.000 1.172 150 K HN 0.729 nan 8.250 nan 0.000 0.452 151 R N 2.256 122.761 120.500 0.009 0.000 3.322 151 R HA -0.254 4.052 4.340 -0.058 0.000 0.253 151 R C 0.624 176.938 176.300 0.024 0.000 0.987 151 R CA 0.877 56.990 56.100 0.021 0.000 0.666 151 R CB -1.903 28.411 30.300 0.023 0.000 1.072 151 R HN 1.170 nan 8.270 nan 0.000 0.447 152 G N -0.302 108.516 108.800 0.030 0.000 2.176 152 G HA2 -0.375 3.550 3.960 -0.058 0.000 0.253 152 G HA3 -0.375 3.550 3.960 -0.058 0.000 0.253 152 G C -0.098 174.820 174.900 0.029 0.000 0.979 152 G CA 0.440 45.560 45.100 0.032 0.000 0.641 152 G HN 0.566 nan 8.290 nan 0.000 0.530 153 E N 0.818 121.034 120.200 0.025 0.000 2.175 153 E HA 0.563 4.879 4.350 -0.058 0.000 0.278 153 E C -0.006 176.612 176.600 0.029 0.000 0.969 153 E CA -0.788 55.626 56.400 0.023 0.000 0.796 153 E CB 0.520 30.230 29.700 0.016 0.000 1.104 153 E HN 0.301 nan 8.360 nan 0.000 0.395 154 K N 4.376 124.795 120.400 0.033 0.000 2.183 154 K HA 0.427 4.712 4.320 -0.058 0.000 0.274 154 K C -0.586 176.036 176.600 0.036 0.000 1.009 154 K CA -0.458 55.854 56.287 0.042 0.000 0.888 154 K CB 1.249 33.774 32.500 0.042 0.000 1.078 154 K HN 0.454 nan 8.250 nan 0.000 0.459 155 I N 2.116 122.712 120.570 0.043 0.000 2.410 155 I HA 0.126 4.262 4.170 -0.058 0.000 0.286 155 I C -0.003 176.151 176.117 0.061 0.000 1.009 155 I CA -0.668 60.656 61.300 0.041 0.000 1.111 155 I CB 1.739 39.757 38.000 0.029 0.000 1.262 155 I HN 0.600 nan 8.210 nan 0.000 0.443 156 E N 6.849 127.081 120.200 0.055 0.000 2.384 156 E HA 0.349 4.664 4.350 -0.058 0.000 0.266 156 E C -1.303 175.348 176.600 0.085 0.000 1.012 156 E CA -0.141 56.301 56.400 0.069 0.000 0.901 156 E CB 0.785 30.515 29.700 0.051 0.000 0.967 156 E HN 0.483 nan 8.360 nan 0.000 0.435 157 L N 3.347 124.647 121.223 0.129 0.000 2.342 157 L HA 0.369 4.675 4.340 -0.058 0.000 0.271 157 L C 0.604 177.549 176.870 0.124 0.000 1.008 157 L CA -1.108 53.819 54.840 0.145 0.000 0.818 157 L CB 1.861 44.065 42.059 0.242 0.000 1.296 157 L HN 0.689 nan 8.230 nan 0.000 0.427 158 T N -3.760 110.837 114.554 0.072 0.000 2.748 158 T HA 0.049 4.364 4.350 -0.058 0.000 0.304 158 T C 1.194 175.901 174.700 0.013 0.000 1.041 158 T CA 0.025 62.132 62.100 0.011 0.000 1.033 158 T CB 0.416 69.275 68.868 -0.015 0.000 0.995 158 T HN 0.574 nan 8.240 nan 0.000 0.536 159 H N 0.510 119.361 119.070 -0.365 0.000 2.289 159 H HA -0.094 4.428 4.556 -0.056 0.000 0.296 159 H C 2.658 177.871 175.328 -0.192 0.000 1.091 159 H CA 1.375 57.127 56.048 -0.492 0.000 1.274 159 H CB 0.115 29.550 29.762 -0.545 0.000 1.364 159 H HN 0.401 nan 8.280 nan 0.000 0.490 160 R N 1.080 121.523 120.500 -0.094 0.000 2.081 160 R HA -0.105 4.200 4.340 -0.058 0.000 0.235 160 R C 2.143 178.351 176.300 -0.152 0.000 1.131 160 R CA 0.965 56.905 56.100 -0.266 0.000 0.960 160 R CB -0.467 29.653 30.300 -0.300 0.000 0.856 160 R HN 0.590 nan 8.270 nan 0.000 0.436 161 E N -0.227 119.968 120.200 -0.010 0.000 2.058 161 E HA -0.193 4.122 4.350 -0.058 0.000 0.194 161 E C 1.763 178.411 176.600 0.079 0.000 0.997 161 E CA 1.244 57.668 56.400 0.040 0.000 0.801 161 E CB -0.278 29.464 29.700 0.069 0.000 0.746 161 E HN 0.185 nan 8.360 nan 0.000 0.450 162 F N 2.020 121.987 119.950 0.028 0.000 2.102 162 F HA -0.177 4.304 4.527 -0.077 0.000 0.298 162 F C 2.022 177.869 175.800 0.079 0.000 1.105 162 F CA 1.661 59.716 58.000 0.091 0.000 1.239 162 F CB 0.018 39.152 39.000 0.223 0.000 0.991 162 F HN -0.079 nan 8.300 nan 0.000 0.474 163 E N 0.039 120.314 120.200 0.125 0.000 2.085 163 E HA -0.255 4.060 4.350 -0.058 0.000 0.194 163 E C 2.050 178.621 176.600 -0.048 0.000 0.994 163 E CA 1.455 57.858 56.400 0.004 0.000 0.801 163 E CB -0.450 29.197 29.700 -0.089 0.000 0.743 163 E HN 0.381 nan 8.360 nan 0.000 0.453 164 L N 0.890 122.047 121.223 -0.111 0.000 1.994 164 L HA -0.147 4.158 4.340 -0.058 0.000 0.208 164 L C 2.203 179.085 176.870 0.020 0.000 1.071 164 L CA 1.415 56.229 54.840 -0.044 0.000 0.745 164 L CB -0.614 41.414 42.059 -0.052 0.000 0.892 164 L HN 0.142 nan 8.230 nan 0.000 0.431 165 L N -1.369 119.823 121.223 -0.052 0.000 2.012 165 L HA -0.259 4.046 4.340 -0.058 0.000 0.210 165 L C 2.410 179.211 176.870 -0.114 0.000 1.073 165 L CA 2.021 56.811 54.840 -0.082 0.000 0.748 165 L CB -1.025 40.962 42.059 -0.119 0.000 0.891 165 L HN 0.458 nan 8.230 nan 0.000 0.431 166 Y N -1.592 118.489 120.300 -0.364 0.000 2.181 166 Y HA -0.335 4.173 4.550 -0.070 0.000 0.288 166 Y C 2.520 178.364 175.900 -0.093 0.000 1.146 166 Y CA 2.133 60.028 58.100 -0.341 0.000 1.164 166 Y CB -0.520 37.602 38.460 -0.563 0.000 0.982 166 Y HN 0.371 nan 8.280 nan 0.000 0.515 167 Y N 0.188 120.507 120.300 0.031 0.000 2.128 167 Y HA -0.283 4.232 4.550 -0.058 0.000 0.284 167 Y C 2.082 178.033 175.900 0.084 0.000 1.154 167 Y CA 1.999 60.140 58.100 0.069 0.000 1.149 167 Y CB -0.544 37.930 38.460 0.024 0.000 0.976 167 Y HN 0.125 nan 8.280 nan 0.000 0.505 168 L N -0.658 120.602 121.223 0.061 0.000 2.083 168 L HA -0.215 4.091 4.340 -0.058 0.000 0.209 168 L C 2.777 179.621 176.870 -0.043 0.000 1.083 168 L CA 1.045 55.905 54.840 0.034 0.000 0.752 168 L CB -1.036 41.078 42.059 0.092 0.000 0.899 168 L HN 0.313 nan 8.230 nan 0.000 0.433 169 A N -0.024 122.719 122.820 -0.127 0.000 1.908 169 A HA -0.217 4.069 4.320 -0.058 0.000 0.218 169 A C 2.321 179.746 177.584 -0.265 0.000 1.181 169 A CA 1.586 53.502 52.037 -0.201 0.000 0.627 169 A CB -0.349 18.469 19.000 -0.302 0.000 0.818 169 A HN 0.228 nan 8.150 nan 0.000 0.445 170 K N -0.715 119.471 120.400 -0.357 0.000 2.147 170 K HA -0.128 4.157 4.320 -0.058 0.000 0.205 170 K C 0.260 176.578 176.600 -0.470 0.000 1.049 170 K CA 1.267 57.315 56.287 -0.398 0.000 0.936 170 K CB -0.303 31.973 32.500 -0.374 0.000 0.722 170 K HN 0.722 nan 8.250 nan 0.000 0.446 171 H N -0.435 118.454 119.070 -0.300 0.000 2.507 171 H HA 0.205 4.726 4.556 -0.059 0.000 0.281 171 H C -0.454 174.815 175.328 -0.098 0.000 1.160 171 H CA -0.748 55.175 56.048 -0.208 0.000 0.981 171 H CB -0.264 29.332 29.762 -0.277 0.000 1.665 171 H HN 0.010 nan 8.280 nan 0.000 0.554 172 I N 0.719 121.267 120.570 -0.037 0.000 2.906 172 I HA 0.047 4.182 4.170 -0.058 0.000 0.302 172 I C 1.423 177.571 176.117 0.052 0.000 1.220 172 I CA 1.393 62.703 61.300 0.016 0.000 1.441 172 I CB 0.150 38.138 38.000 -0.021 0.000 1.336 172 I HN 0.673 nan 8.210 nan 0.000 0.565 173 G N 4.643 113.525 108.800 0.138 0.000 2.186 173 G HA2 -0.324 3.602 3.960 -0.058 0.000 0.266 173 G HA3 -0.324 3.602 3.960 -0.058 0.000 0.266 173 G C 0.253 175.133 174.900 -0.033 0.000 0.982 173 G CA 0.588 45.753 45.100 0.109 0.000 0.670 173 G HN 0.741 nan 8.290 nan 0.000 0.533 174 Q N -0.124 119.703 119.800 0.044 0.000 2.274 174 Q HA 0.538 4.844 4.340 -0.058 0.000 0.256 174 Q C 0.140 176.183 176.000 0.072 0.000 0.927 174 Q CA -0.775 55.040 55.803 0.021 0.000 0.939 174 Q CB 2.458 31.247 28.738 0.085 0.000 1.201 174 Q HN 0.134 nan 8.270 nan 0.000 0.426 175 V N 4.456 124.362 119.914 -0.013 0.000 2.508 175 V HA 0.120 4.205 4.120 -0.058 0.000 0.281 175 V C 0.123 176.285 176.094 0.114 0.000 1.041 175 V CA 0.260 62.604 62.300 0.073 0.000 1.016 175 V CB 0.397 32.209 31.823 -0.018 0.000 0.984 175 V HN 0.736 nan 8.190 nan 0.000 0.478 176 M N 4.695 124.415 119.600 0.200 0.000 2.167 176 M HA 0.321 4.767 4.480 -0.058 0.000 0.333 176 M C 0.328 176.753 176.300 0.208 0.000 1.030 176 M CA -0.357 55.088 55.300 0.242 0.000 0.963 176 M CB 1.678 34.495 32.600 0.362 0.000 1.589 176 M HN 0.803 nan 8.290 nan 0.000 0.431 177 T N 0.582 115.233 114.554 0.163 0.000 2.856 177 T HA 0.254 4.570 4.350 -0.058 0.000 0.306 177 T C 1.139 175.924 174.700 0.141 0.000 1.062 177 T CA -0.192 61.970 62.100 0.104 0.000 1.083 177 T CB 1.200 70.110 68.868 0.071 0.000 0.984 177 T HN 0.723 nan 8.240 nan 0.000 0.542 178 R N 0.694 121.237 120.500 0.072 0.000 2.096 178 R HA -0.047 4.258 4.340 -0.058 0.000 0.235 178 R C 2.597 178.892 176.300 -0.008 0.000 1.127 178 R CA 1.347 57.483 56.100 0.061 0.000 0.968 178 R CB -0.208 30.099 30.300 0.011 0.000 0.861 178 R HN 0.653 nan 8.270 nan 0.000 0.440 179 E N -0.099 120.072 120.200 -0.048 0.000 2.077 179 E HA -0.210 4.106 4.350 -0.058 0.000 0.193 179 E C 1.874 178.525 176.600 0.086 0.000 0.989 179 E CA 1.321 57.667 56.400 -0.090 0.000 0.800 179 E CB -0.341 29.269 29.700 -0.151 0.000 0.746 179 E HN 0.450 nan 8.360 nan 0.000 0.452 180 H N 0.835 119.935 119.070 0.050 0.000 2.353 180 H HA 0.002 4.523 4.556 -0.058 0.000 0.300 180 H C 2.153 177.505 175.328 0.039 0.000 1.090 180 H CA 1.398 57.487 56.048 0.068 0.000 1.327 180 H CB -0.308 29.500 29.762 0.078 0.000 1.383 180 H HN 0.027 nan 8.280 nan 0.000 0.508 181 L N -0.418 120.792 121.223 -0.023 0.000 2.017 181 L HA -0.174 4.131 4.340 -0.058 0.000 0.208 181 L C 2.604 179.538 176.870 0.107 0.000 1.073 181 L CA 1.090 55.914 54.840 -0.027 0.000 0.745 181 L CB -0.527 41.641 42.059 0.182 0.000 0.894 181 L HN 0.287 nan 8.230 nan 0.000 0.432 182 L N -0.627 120.659 121.223 0.105 0.000 1.990 182 L HA -0.301 4.005 4.340 -0.058 0.000 0.213 182 L C 2.806 179.780 176.870 0.173 0.000 1.072 182 L CA 1.599 56.517 54.840 0.129 0.000 0.755 182 L CB -0.577 41.447 42.059 -0.059 0.000 0.889 182 L HN 0.341 nan 8.230 nan 0.000 0.432 183 Q N -0.991 118.872 119.800 0.105 0.000 2.096 183 Q HA -0.189 4.117 4.340 -0.058 0.000 0.204 183 Q C 2.120 178.122 176.000 0.003 0.000 0.982 183 Q CA 2.119 57.990 55.803 0.114 0.000 0.850 183 Q CB -0.210 28.618 28.738 0.150 0.000 0.901 183 Q HN 0.561 nan 8.270 nan 0.000 0.422 184 T N -0.197 114.236 114.554 -0.201 0.000 2.894 184 T HA -0.023 4.292 4.350 -0.058 0.000 0.258 184 T C 1.964 176.480 174.700 -0.306 0.000 1.043 184 T CA 0.962 62.847 62.100 -0.359 0.000 1.141 184 T CB 0.044 68.387 68.868 -0.875 0.000 0.873 184 T HN 0.024 nan 8.240 nan 0.000 0.449 185 V N -0.578 119.164 119.914 -0.287 0.000 2.825 185 V HA 0.092 4.178 4.120 -0.058 0.000 0.246 185 V C 1.917 177.734 176.094 -0.463 0.000 1.068 185 V CA 0.571 62.623 62.300 -0.414 0.000 1.088 185 V CB -0.292 31.174 31.823 -0.594 0.000 0.733 185 V HN 0.548 nan 8.190 nan 0.000 0.468 186 W N -0.020 121.115 121.300 -0.276 0.000 2.720 186 W HA 0.326 4.953 4.660 -0.055 0.000 0.301 186 W C 1.808 178.199 176.519 -0.213 0.000 1.097 186 W CA 1.252 58.322 57.345 -0.459 0.000 1.573 186 W CB -0.409 28.518 29.460 -0.889 0.000 1.160 186 W HN 0.322 nan 8.180 nan 0.000 0.520 187 G N -2.097 106.873 108.800 0.283 0.000 2.691 187 G HA2 -0.072 3.854 3.960 -0.058 0.000 0.169 187 G HA3 -0.072 3.854 3.960 -0.058 0.000 0.169 187 G C 0.604 175.750 174.900 0.410 0.000 1.638 187 G CA 0.119 45.393 45.100 0.289 0.000 0.822 187 G HN 0.084 nan 8.290 nan 0.000 0.768 188 Y N 2.027 122.466 120.300 0.231 0.000 2.102 188 Y HA -0.171 4.344 4.550 -0.058 0.000 0.280 188 Y C 2.277 178.293 175.900 0.195 0.000 1.178 188 Y CA 2.621 60.831 58.100 0.183 0.000 1.146 188 Y CB 0.137 38.657 38.460 0.101 0.000 0.968 188 Y HN 0.209 nan 8.280 nan 0.000 0.504 189 D N -1.434 119.165 120.400 0.331 0.000 2.378 189 D HA -0.153 4.453 4.640 -0.058 0.000 0.222 189 D C 0.962 177.244 176.300 -0.031 0.000 0.980 189 D CA 1.077 55.143 54.000 0.110 0.000 0.907 189 D CB -0.286 40.526 40.800 0.020 0.000 0.899 189 D HN 0.502 nan 8.370 nan 0.000 0.527 190 Y N -0.738 119.609 120.300 0.077 0.000 2.458 190 Y HA 0.149 4.666 4.550 -0.055 0.000 0.256 190 Y C 0.522 176.405 175.900 -0.029 0.000 1.159 190 Y CA -0.808 57.295 58.100 0.004 0.000 1.261 190 Y CB -0.146 38.311 38.460 -0.006 0.000 1.119 190 Y HN -0.185 nan 8.280 nan 0.000 0.524 191 F N 1.099 121.036 119.950 -0.022 0.000 2.623 191 F HA 0.290 4.782 4.527 -0.058 0.000 0.383 191 F C 1.411 177.161 175.800 -0.083 0.000 1.077 191 F CA 1.444 59.393 58.000 -0.085 0.000 1.268 191 F CB 0.455 39.340 39.000 -0.191 0.000 1.053 191 F HN 0.330 nan 8.300 nan 0.000 0.571 192 G N 3.595 112.052 108.800 -0.573 0.000 2.199 192 G HA2 -0.302 3.624 3.960 -0.058 0.000 0.254 192 G HA3 -0.302 3.624 3.960 -0.058 0.000 0.254 192 G C 0.217 174.992 174.900 -0.208 0.000 0.982 192 G CA 0.213 45.103 45.100 -0.350 0.000 0.632 192 G HN 0.636 nan 8.290 nan 0.000 0.529 193 D N 1.419 121.710 120.400 -0.182 0.000 3.085 193 D HA 0.323 4.928 4.640 -0.058 0.000 0.243 193 D C 2.228 178.396 176.300 -0.220 0.000 1.232 193 D CA 0.480 54.383 54.000 -0.162 0.000 0.913 193 D CB 0.221 40.951 40.800 -0.118 0.000 1.108 193 D HN 0.643 nan 8.370 nan 0.000 0.468 194 V N -1.471 118.324 119.914 -0.199 0.000 2.469 194 V HA -0.245 3.841 4.120 -0.058 0.000 0.251 194 V C 2.209 178.219 176.094 -0.139 0.000 1.064 194 V CA 1.059 63.254 62.300 -0.175 0.000 1.066 194 V CB -0.430 31.311 31.823 -0.136 0.000 0.667 194 V HN 0.190 nan 8.190 nan 0.000 0.461 195 R N 0.293 120.720 120.500 -0.122 0.000 2.105 195 R HA -0.142 4.163 4.340 -0.058 0.000 0.239 195 R C 2.484 178.705 176.300 -0.131 0.000 1.135 195 R CA 2.129 58.173 56.100 -0.093 0.000 0.967 195 R CB -0.804 29.451 30.300 -0.075 0.000 0.861 195 R HN 0.656 nan 8.270 nan 0.000 0.442 196 T N 0.576 114.997 114.554 -0.221 0.000 2.720 196 T HA -0.131 4.185 4.350 -0.058 0.000 0.268 196 T C 1.921 176.389 174.700 -0.386 0.000 1.037 196 T CA 1.579 63.482 62.100 -0.329 0.000 1.144 196 T CB -0.184 68.359 68.868 -0.543 0.000 0.864 196 T HN 0.029 nan 8.240 nan 0.000 0.444 197 V N 2.082 121.732 119.914 -0.441 0.000 2.261 197 V HA -0.184 3.901 4.120 -0.058 0.000 0.246 197 V C 2.392 178.431 176.094 -0.091 0.000 1.047 197 V CA 1.839 64.000 62.300 -0.231 0.000 1.015 197 V CB -0.662 31.112 31.823 -0.081 0.000 0.642 197 V HN 0.407 nan 8.190 nan 0.000 0.446 198 D N 0.197 120.576 120.400 -0.034 0.000 2.123 198 D HA -0.147 4.458 4.640 -0.058 0.000 0.196 198 D C 2.153 178.427 176.300 -0.043 0.000 0.992 198 D CA 1.397 55.401 54.000 0.007 0.000 0.833 198 D CB -0.402 40.437 40.800 0.065 0.000 0.954 198 D HN 0.337 nan 8.370 nan 0.000 0.455 199 V N 0.857 120.748 119.914 -0.039 0.000 2.427 199 V HA -0.185 3.901 4.120 -0.058 0.000 0.248 199 V C 2.443 178.534 176.094 -0.006 0.000 1.051 199 V CA 1.767 64.055 62.300 -0.020 0.000 1.048 199 V CB -0.610 31.205 31.823 -0.013 0.000 0.666 199 V HN 0.226 nan 8.190 nan 0.000 0.456 200 T N -0.148 114.419 114.554 0.021 0.000 2.777 200 T HA -0.141 4.174 4.350 -0.058 0.000 0.266 200 T C 1.983 176.678 174.700 -0.008 0.000 1.040 200 T CA 1.487 63.634 62.100 0.078 0.000 1.141 200 T CB -0.173 68.862 68.868 0.279 0.000 0.868 200 T HN 0.264 nan 8.240 nan 0.000 0.444 201 V N 1.827 121.672 119.914 -0.115 0.000 2.287 201 V HA -0.232 3.854 4.120 -0.058 0.000 0.248 201 V C 2.673 178.683 176.094 -0.141 0.000 1.053 201 V CA 1.992 64.143 62.300 -0.248 0.000 1.027 201 V CB -0.640 30.779 31.823 -0.673 0.000 0.646 201 V HN 0.405 nan 8.190 nan 0.000 0.447 202 R N 0.050 120.492 120.500 -0.096 0.000 2.083 202 R HA -0.206 4.100 4.340 -0.058 0.000 0.237 202 R C 2.527 178.810 176.300 -0.028 0.000 1.137 202 R CA 1.946 58.018 56.100 -0.047 0.000 0.951 202 R CB -0.271 30.013 30.300 -0.027 0.000 0.851 202 R HN 0.441 nan 8.270 nan 0.000 0.434 203 R N 0.291 120.781 120.500 -0.016 0.000 2.081 203 R HA -0.119 4.186 4.340 -0.058 0.000 0.235 203 R C 2.511 178.809 176.300 -0.003 0.000 1.131 203 R CA 1.601 57.700 56.100 -0.001 0.000 0.960 203 R CB -0.456 29.852 30.300 0.015 0.000 0.856 203 R HN 0.301 nan 8.270 nan 0.000 0.436 204 L N 0.351 121.567 121.223 -0.012 0.000 2.012 204 L HA -0.216 4.090 4.340 -0.058 0.000 0.210 204 L C 2.667 179.526 176.870 -0.019 0.000 1.073 204 L CA 1.521 56.353 54.840 -0.014 0.000 0.748 204 L CB -0.296 41.745 42.059 -0.030 0.000 0.891 204 L HN 0.191 nan 8.230 nan 0.000 0.431 205 R N -0.224 120.260 120.500 -0.026 0.000 2.081 205 R HA -0.192 4.113 4.340 -0.058 0.000 0.235 205 R C 2.128 178.426 176.300 -0.003 0.000 1.131 205 R CA 1.533 57.625 56.100 -0.013 0.000 0.960 205 R CB -0.288 30.001 30.300 -0.018 0.000 0.856 205 R HN 0.436 nan 8.270 nan 0.000 0.436 206 E N 0.406 120.603 120.200 -0.006 0.000 2.160 206 E HA -0.191 4.124 4.350 -0.058 0.000 0.195 206 E C 1.806 178.408 176.600 0.004 0.000 0.991 206 E CA 1.235 57.635 56.400 0.000 0.000 0.810 206 E CB 0.125 29.825 29.700 -0.000 0.000 0.742 206 E HN 0.298 nan 8.360 nan 0.000 0.466 207 K N 0.114 120.515 120.400 0.002 0.000 2.137 207 K HA 0.009 4.294 4.320 -0.058 0.000 0.202 207 K C 2.234 178.828 176.600 -0.010 0.000 1.052 207 K CA 1.044 57.333 56.287 0.003 0.000 0.961 207 K CB 0.149 32.656 32.500 0.012 0.000 0.741 207 K HN 0.240 nan 8.250 nan 0.000 0.452 208 I N -1.938 118.618 120.570 -0.023 0.000 4.035 208 I HA 0.147 4.283 4.170 -0.058 0.000 0.321 208 I C -0.089 175.992 176.117 -0.059 0.000 1.289 208 I CA -0.176 61.085 61.300 -0.066 0.000 1.236 208 I CB 0.399 38.334 38.000 -0.108 0.000 1.076 208 I HN -0.200 nan 8.210 nan 0.000 0.418 209 E N 2.545 122.748 120.200 0.005 0.000 2.249 209 E HA 0.076 4.391 4.350 -0.058 0.000 0.280 209 E C -0.053 176.586 176.600 0.064 0.000 1.016 209 E CA -0.225 56.215 56.400 0.068 0.000 0.830 209 E CB 1.385 31.134 29.700 0.082 0.000 1.081 209 E HN 0.188 nan 8.360 nan 0.000 0.395 210 D N 1.199 121.658 120.400 0.099 0.000 2.126 210 D HA -0.140 4.465 4.640 -0.058 0.000 0.190 210 D C 0.603 176.948 176.300 0.076 0.000 1.001 210 D CA 1.580 55.630 54.000 0.084 0.000 0.841 210 D CB 0.098 40.960 40.800 0.102 0.000 0.949 210 D HN 0.382 nan 8.370 nan 0.000 0.446 211 S N -0.672 115.085 115.700 0.094 0.000 2.718 211 S HA 0.432 4.867 4.470 -0.058 0.000 0.294 211 S C -2.373 172.274 174.600 0.078 0.000 1.157 211 S CA -1.335 56.925 58.200 0.100 0.000 1.121 211 S CB 2.631 65.927 63.200 0.160 0.000 1.015 211 S HN -0.252 nan 8.310 nan 0.000 0.479 212 P HA -0.160 nan 4.420 nan 0.000 0.217 212 P C 1.639 178.912 177.300 -0.045 0.000 1.148 212 P CA 1.483 64.586 63.100 0.005 0.000 0.828 212 P CB -0.008 31.690 31.700 -0.003 0.000 0.783 213 S N -2.417 113.217 115.700 -0.110 0.000 2.489 213 S HA -0.098 4.338 4.470 -0.058 0.000 0.228 213 S C 0.540 174.802 174.600 -0.564 0.000 0.995 213 S CA 0.486 58.500 58.200 -0.310 0.000 0.934 213 S CB -1.117 61.864 63.200 -0.365 0.000 0.771 213 S HN 0.296 nan 8.310 nan 0.000 0.522 214 H N 2.244 121.327 119.070 0.020 0.000 2.336 214 H HA 0.446 4.966 4.556 -0.059 0.000 0.230 214 H C -2.810 172.529 175.328 0.018 0.000 1.426 214 H CA -1.802 54.256 56.048 0.017 0.000 1.359 214 H CB 0.551 30.321 29.762 0.013 0.000 1.555 214 H HN 0.345 nan 8.280 nan 0.000 0.512 215 P HA -0.005 nan 4.420 nan 0.000 0.269 215 P C 0.786 178.107 177.300 0.035 0.000 1.209 215 P CA 0.025 63.161 63.100 0.059 0.000 0.776 215 P CB 1.758 33.476 31.700 0.031 0.000 0.876 216 T N -2.220 112.349 114.554 0.025 0.000 2.969 216 T HA 0.135 4.450 4.350 -0.058 0.000 0.258 216 T C 1.181 175.752 174.700 -0.215 0.000 0.962 216 T CA 0.217 62.261 62.100 -0.094 0.000 0.903 216 T CB -0.538 68.248 68.868 -0.137 0.000 1.177 216 T HN 0.157 nan 8.240 nan 0.000 0.511 217 Y N 1.045 121.318 120.300 -0.045 0.000 2.266 217 Y HA 0.517 5.047 4.550 -0.033 0.000 0.294 217 Y C 1.056 176.893 175.900 -0.105 0.000 1.127 217 Y CA 0.009 58.076 58.100 -0.056 0.000 1.140 217 Y CB 0.428 38.867 38.460 -0.035 0.000 1.071 217 Y HN 0.145 nan 8.280 nan 0.000 0.525 218 L N 1.814 123.079 121.223 0.070 0.000 2.283 218 L HA 0.480 4.785 4.340 -0.058 0.000 0.281 218 L C -1.457 175.367 176.870 -0.076 0.000 1.033 218 L CA -0.446 54.379 54.840 -0.025 0.000 0.848 218 L CB 0.425 42.479 42.059 -0.007 0.000 1.226 218 L HN -0.150 nan 8.230 nan 0.000 0.429 219 V N 2.593 122.358 119.914 -0.248 0.000 2.715 219 V HA 0.425 4.511 4.120 -0.058 0.000 0.310 219 V C 0.203 176.213 176.094 -0.140 0.000 1.054 219 V CA -0.559 61.571 62.300 -0.284 0.000 0.928 219 V CB 2.252 33.755 31.823 -0.532 0.000 1.007 219 V HN 0.614 nan 8.190 nan 0.000 0.437 220 T N 3.758 118.333 114.554 0.034 0.000 2.743 220 T HA 0.328 4.643 4.350 -0.058 0.000 0.293 220 T C 0.084 174.829 174.700 0.074 0.000 0.945 220 T CA -0.256 61.873 62.100 0.048 0.000 1.030 220 T CB 0.353 69.246 68.868 0.040 0.000 0.912 220 T HN 0.587 nan 8.240 nan 0.000 0.483 221 R N 3.433 124.007 120.500 0.123 0.000 2.248 221 R HA 0.171 4.476 4.340 -0.058 0.000 0.337 221 R C 0.392 176.682 176.300 -0.017 0.000 1.106 221 R CA -0.515 55.654 56.100 0.114 0.000 0.959 221 R CB 0.141 30.515 30.300 0.124 0.000 1.075 221 R HN 0.435 nan 8.270 nan 0.000 0.480 222 R N 3.208 123.701 120.500 -0.011 0.000 2.504 222 R HA -0.018 4.287 4.340 -0.058 0.000 0.291 222 R C 0.459 176.728 176.300 -0.052 0.000 0.974 222 R CA 1.779 57.856 56.100 -0.040 0.000 1.077 222 R CB 0.085 30.376 30.300 -0.014 0.000 0.926 222 R HN 1.030 nan 8.270 nan 0.000 0.407 223 G N 2.236 110.990 108.800 -0.076 0.000 2.189 223 G HA2 -0.291 3.635 3.960 -0.058 0.000 0.267 223 G HA3 -0.291 3.635 3.960 -0.058 0.000 0.267 223 G C 0.418 175.273 174.900 -0.075 0.000 0.975 223 G CA 0.445 45.504 45.100 -0.069 0.000 0.644 223 G HN 0.501 nan 8.290 nan 0.000 0.537 224 V N -1.164 118.695 119.914 -0.092 0.000 2.950 224 V HA 0.732 4.818 4.120 -0.058 0.000 0.231 224 V C 1.613 177.648 176.094 -0.098 0.000 1.205 224 V CA 1.785 64.042 62.300 -0.072 0.000 1.239 224 V CB 0.379 32.176 31.823 -0.043 0.000 1.050 224 V HN 1.634 nan 8.190 nan 0.000 0.498 225 G N -1.491 107.213 108.800 -0.161 0.000 2.441 225 G HA2 0.364 4.289 3.960 -0.058 0.000 0.225 225 G HA3 0.364 4.289 3.960 -0.058 0.000 0.225 225 G C -2.192 172.512 174.900 -0.325 0.000 1.200 225 G CA -0.499 44.456 45.100 -0.241 0.000 0.947 225 G HN 0.040 nan 8.290 nan 0.000 0.484 226 Y N -0.229 120.167 120.300 0.159 0.000 2.536 226 Y HA 0.732 5.249 4.550 -0.056 0.000 0.347 226 Y C -0.318 175.742 175.900 0.266 0.000 1.000 226 Y CA -0.763 57.434 58.100 0.161 0.000 1.051 226 Y CB 2.517 41.033 38.460 0.093 0.000 1.259 226 Y HN 0.814 nan 8.280 nan 0.000 0.468 227 Y N -0.046 120.391 120.300 0.228 0.000 2.588 227 Y HA 0.751 5.267 4.550 -0.057 0.000 0.343 227 Y C -2.147 173.829 175.900 0.126 0.000 1.065 227 Y CA -1.843 56.345 58.100 0.146 0.000 1.038 227 Y CB 0.880 39.395 38.460 0.091 0.000 1.297 227 Y HN 0.519 nan 8.280 nan 0.000 0.467 228 L N 3.950 125.279 121.223 0.176 0.000 2.325 228 L HA 0.750 5.055 4.340 -0.058 0.000 0.279 228 L C -0.369 176.592 176.870 0.152 0.000 1.054 228 L CA -0.496 54.397 54.840 0.087 0.000 0.804 228 L CB 1.072 43.179 42.059 0.079 0.000 1.200 228 L HN 0.971 nan 8.230 nan 0.000 0.436 229 R N 1.808 122.359 120.500 0.085 0.000 2.799 229 R HA 0.510 4.815 4.340 -0.058 0.000 0.270 229 R C -1.194 175.119 176.300 0.022 0.000 1.010 229 R CA -0.947 55.209 56.100 0.093 0.000 0.916 229 R CB 0.915 31.292 30.300 0.128 0.000 1.228 229 R HN 0.518 nan 8.270 nan 0.000 0.469 230 N N 2.158 120.860 118.700 0.004 0.000 2.437 230 N HA 0.205 4.911 4.740 -0.058 0.000 0.243 230 N C -1.764 173.656 175.510 -0.149 0.000 1.041 230 N CA -2.263 50.756 53.050 -0.051 0.000 0.940 230 N CB 1.208 39.704 38.487 0.015 0.000 1.133 230 N HN 0.543 nan 8.380 nan 0.000 0.506 231 P HA 0.055 nan 4.420 nan 0.000 0.245 231 P C -0.438 176.761 177.300 -0.169 0.000 1.206 231 P CA 0.561 63.494 63.100 -0.278 0.000 0.781 231 P CB 0.588 32.014 31.700 -0.456 0.000 0.994 232 E N 0.000 120.123 120.200 -0.128 0.000 2.725 232 E HA 0.000 4.315 4.350 -0.058 0.000 0.291 232 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 232 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 232 E HN 0.000 nan 8.360 nan 0.000 0.440