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 1t2t_1_A DATA FIRST_RESID 149 DATA SEQUENCE KFCKCGVRIQ TSAYTCSKCR NRSGENNSFF NHKHSDITKS KISEKMKGKK DATA SEQUENCE PSNIKKISCD GVIFDCAADA ARHFKISSGL VTYRVKSDKW NWFYIN 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 149 K HA 0.000 nan 4.320 nan 0.000 0.191 149 K C 0.000 176.327 176.600 -0.455 0.000 0.988 149 K CA 0.000 56.121 56.287 -0.276 0.000 0.838 149 K CB 0.000 32.432 32.500 -0.113 0.000 1.064 150 F N 1.963 121.900 119.950 -0.022 0.000 2.450 150 F HA 0.481 5.007 4.527 -0.003 0.000 0.332 150 F C 0.703 176.475 175.800 -0.046 0.000 1.093 150 F CA -0.633 57.349 58.000 -0.029 0.000 1.003 150 F CB 1.536 40.520 39.000 -0.025 0.000 1.151 150 F HN 0.517 nan 8.300 nan 0.000 0.474 151 C N 3.723 123.099 119.300 0.126 0.000 2.500 151 C HA 0.239 4.697 4.460 -0.003 0.000 0.367 151 C C 1.933 176.938 174.990 0.024 0.000 1.283 151 C CA -0.702 58.330 59.018 0.023 0.000 2.456 151 C CB 0.574 28.313 27.740 -0.003 0.000 2.457 151 C HN 1.060 nan 8.230 nan 0.000 0.632 152 K N 1.512 121.888 120.400 -0.039 0.000 2.152 152 K HA -0.168 4.151 4.320 -0.003 0.000 0.206 152 K C 1.681 178.270 176.600 -0.018 0.000 1.048 152 K CA 2.377 58.642 56.287 -0.037 0.000 0.933 152 K CB -0.925 31.534 32.500 -0.069 0.000 0.721 152 K HN 0.864 nan 8.250 nan 0.000 0.447 153 C N -1.148 118.145 119.300 -0.011 0.000 2.472 153 C HA 0.425 4.884 4.460 -0.003 0.000 0.278 153 C C 1.883 176.879 174.990 0.010 0.000 1.447 153 C CA -0.015 59.001 59.018 -0.004 0.000 1.773 153 C CB -0.900 26.840 27.740 -0.002 0.000 1.793 153 C HN 0.773 nan 8.230 nan 0.000 0.544 154 G N 0.305 109.126 108.800 0.035 0.000 2.391 154 G HA2 -0.137 3.822 3.960 -0.003 0.000 0.204 154 G HA3 -0.137 3.822 3.960 -0.003 0.000 0.204 154 G C 0.211 175.213 174.900 0.169 0.000 1.012 154 G CA 0.371 45.504 45.100 0.055 0.000 0.651 154 G HN 1.636 nan 8.290 nan 0.000 0.494 155 V N 0.928 120.917 119.914 0.124 0.000 2.963 155 V HA 0.659 4.777 4.120 -0.003 0.000 0.306 155 V C 0.776 176.947 176.094 0.129 0.000 1.077 155 V CA -0.161 62.217 62.300 0.130 0.000 1.124 155 V CB 0.738 32.594 31.823 0.055 0.000 0.987 155 V HN 0.753 nan 8.190 nan 0.000 0.487 156 R N 5.112 125.638 120.500 0.043 0.000 2.298 156 R HA 0.683 5.021 4.340 -0.003 0.000 0.310 156 R C -0.182 176.047 176.300 -0.117 0.000 1.068 156 R CA -0.421 55.575 56.100 -0.172 0.000 0.957 156 R CB 0.268 30.375 30.300 -0.322 0.000 1.003 156 R HN 0.894 nan 8.270 nan 0.000 0.454 157 I N -1.392 119.102 120.570 -0.127 0.000 3.023 157 I HA 0.309 4.478 4.170 -0.003 0.000 0.312 157 I C -0.268 175.795 176.117 -0.091 0.000 1.056 157 I CA -1.919 59.333 61.300 -0.079 0.000 1.033 157 I CB 1.867 39.838 38.000 -0.049 0.000 1.233 157 I HN 0.550 nan 8.210 nan 0.000 0.462 158 Q N 0.738 120.504 119.800 -0.056 0.000 2.364 158 Q HA 0.124 4.462 4.340 -0.003 0.000 0.267 158 Q C 1.098 177.076 176.000 -0.036 0.000 0.999 158 Q CA 0.174 55.950 55.803 -0.046 0.000 0.886 158 Q CB 0.614 29.338 28.738 -0.024 0.000 1.243 158 Q HN 0.859 nan 8.270 nan 0.000 0.415 159 T N -0.708 113.823 114.554 -0.038 0.000 2.760 159 T HA -0.257 4.092 4.350 -0.003 0.000 0.269 159 T C 1.645 176.350 174.700 0.007 0.000 1.047 159 T CA 1.884 63.971 62.100 -0.021 0.000 1.139 159 T CB -0.504 68.353 68.868 -0.018 0.000 0.855 159 T HN 0.688 nan 8.240 nan 0.000 0.471 160 S N 1.583 117.289 115.700 0.011 0.000 2.461 160 S HA 0.478 4.947 4.470 -0.003 0.000 0.228 160 S C 1.191 175.822 174.600 0.052 0.000 1.005 160 S CA 0.060 58.278 58.200 0.030 0.000 0.942 160 S CB -0.487 62.726 63.200 0.021 0.000 0.776 160 S HN 0.901 nan 8.310 nan 0.000 0.514 161 A N 1.317 124.161 122.820 0.039 0.000 2.454 161 A HA 0.434 4.753 4.320 -0.003 0.000 0.260 161 A C 0.464 178.102 177.584 0.089 0.000 1.106 161 A CA -0.441 51.630 52.037 0.057 0.000 0.780 161 A CB -0.223 18.789 19.000 0.020 0.000 1.044 161 A HN 0.399 nan 8.150 nan 0.000 0.498 162 Y N 2.720 123.022 120.300 0.004 0.000 2.516 162 Y HA 0.110 4.658 4.550 -0.003 0.000 0.291 162 Y C 0.337 176.243 175.900 0.010 0.000 1.131 162 Y CA 1.653 59.757 58.100 0.007 0.000 1.281 162 Y CB 0.321 38.786 38.460 0.008 0.000 1.013 162 Y HN 0.639 nan 8.280 nan 0.000 0.554 163 T N -1.516 113.001 114.554 -0.061 0.000 2.770 163 T HA 0.263 4.612 4.350 -0.003 0.000 0.323 163 T C -0.989 173.693 174.700 -0.029 0.000 1.683 163 T CA -0.742 61.291 62.100 -0.111 0.000 1.024 163 T CB 0.123 68.928 68.868 -0.106 0.000 1.557 163 T HN 0.270 nan 8.240 nan 0.000 0.494 164 C N 1.038 120.319 119.300 -0.030 0.000 2.705 164 C HA 0.591 5.049 4.460 -0.003 0.000 0.365 164 C C 2.508 177.499 174.990 0.002 0.000 1.353 164 C CA 0.460 59.472 59.018 -0.011 0.000 2.339 164 C CB -0.175 27.561 27.740 -0.008 0.000 2.576 164 C HN 1.155 nan 8.230 nan 0.000 0.716 165 S N 0.668 116.372 115.700 0.006 0.000 2.419 165 S HA -0.202 4.266 4.470 -0.003 0.000 0.233 165 S C 1.705 176.311 174.600 0.010 0.000 1.016 165 S CA 1.592 59.799 58.200 0.011 0.000 0.974 165 S CB -0.465 62.741 63.200 0.009 0.000 0.786 165 S HN 0.913 nan 8.310 nan 0.000 0.492 166 K N 0.762 121.165 120.400 0.005 0.000 2.217 166 K HA 0.201 4.520 4.320 -0.003 0.000 0.202 166 K C 1.643 178.245 176.600 0.003 0.000 1.051 166 K CA 1.254 57.544 56.287 0.004 0.000 0.952 166 K CB -0.886 31.616 32.500 0.003 0.000 0.736 166 K HN 0.543 nan 8.250 nan 0.000 0.453 167 C N 0.449 119.748 119.300 -0.000 0.000 2.634 167 C HA 0.268 4.726 4.460 -0.003 0.000 0.268 167 C C 0.892 175.886 174.990 0.007 0.000 1.322 167 C CA -0.691 58.325 59.018 -0.004 0.000 1.737 167 C CB -0.900 26.827 27.740 -0.022 0.000 1.976 167 C HN 0.394 nan 8.230 nan 0.000 0.547 168 R N 3.071 123.582 120.500 0.018 0.000 2.485 168 R HA -0.060 4.279 4.340 -0.003 0.000 0.304 168 R C -0.105 176.215 176.300 0.034 0.000 0.934 168 R CA 0.563 56.686 56.100 0.039 0.000 1.102 168 R CB -0.011 30.314 30.300 0.042 0.000 0.906 168 R HN 0.396 nan 8.270 nan 0.000 0.407 169 N N 3.644 122.370 118.700 0.042 0.000 2.458 169 N HA 0.060 4.798 4.740 -0.003 0.000 0.270 169 N C -0.346 175.176 175.510 0.021 0.000 1.102 169 N CA 0.096 53.161 53.050 0.025 0.000 0.967 169 N CB 0.863 39.363 38.487 0.022 0.000 1.078 169 N HN 0.609 nan 8.380 nan 0.000 0.471 170 R N 0.819 121.326 120.500 0.012 0.000 2.600 170 R HA 0.238 4.577 4.340 -0.003 0.000 0.392 170 R C -0.354 175.950 176.300 0.006 0.000 1.032 170 R CA -0.349 55.761 56.100 0.017 0.000 1.139 170 R CB 0.607 30.923 30.300 0.026 0.000 1.400 170 R HN 0.303 nan 8.270 nan 0.000 0.566 171 S N 0.252 115.942 115.700 -0.018 0.000 2.578 171 S HA 0.598 5.066 4.470 -0.003 0.000 0.283 171 S C 0.817 175.355 174.600 -0.104 0.000 1.195 171 S CA 0.016 58.196 58.200 -0.034 0.000 1.050 171 S CB 1.687 64.871 63.200 -0.027 0.000 1.012 171 S HN 0.513 nan 8.310 nan 0.000 0.511 172 G N 3.013 111.744 108.800 -0.116 0.000 2.634 172 G HA2 -0.377 3.581 3.960 -0.003 0.000 0.309 172 G HA3 -0.377 3.581 3.960 -0.003 0.000 0.309 172 G C 0.752 175.229 174.900 -0.706 0.000 1.265 172 G CA 0.770 45.693 45.100 -0.294 0.000 0.998 172 G HN 0.907 nan 8.290 nan 0.000 0.551 173 E N 0.801 120.342 120.200 -1.099 0.000 2.396 173 E HA -0.123 4.225 4.350 -0.003 0.000 0.200 173 E C 1.670 178.000 176.600 -0.449 0.000 1.023 173 E CA 1.407 56.990 56.400 -1.360 0.000 0.857 173 E CB -0.279 28.979 29.700 -0.736 0.000 0.775 173 E HN 0.502 nan 8.360 nan 0.000 0.525 174 N N 0.977 119.521 118.700 -0.261 0.000 2.463 174 N HA -0.050 4.688 4.740 -0.003 0.000 0.181 174 N C 0.244 175.752 175.510 -0.004 0.000 1.078 174 N CA 0.142 53.143 53.050 -0.082 0.000 0.902 174 N CB -0.153 38.302 38.487 -0.053 0.000 0.970 174 N HN 0.221 nan 8.380 nan 0.000 0.451 175 N N 1.164 119.875 118.700 0.019 0.000 2.513 175 N HA 0.032 4.770 4.740 -0.003 0.000 0.268 175 N C 0.442 176.039 175.510 0.144 0.000 1.180 175 N CA 0.167 53.276 53.050 0.098 0.000 0.948 175 N CB 0.898 39.472 38.487 0.145 0.000 1.083 175 N HN -0.083 nan 8.380 nan 0.000 0.455 176 S N 2.560 118.324 115.700 0.108 0.000 2.500 176 S HA -0.084 4.384 4.470 -0.003 0.000 0.239 176 S C 0.741 175.366 174.600 0.042 0.000 0.989 176 S CA 0.530 58.782 58.200 0.086 0.000 0.951 176 S CB -0.158 63.079 63.200 0.061 0.000 0.759 176 S HN 0.621 nan 8.310 nan 0.000 0.523 177 F N 0.963 120.839 119.950 -0.123 0.000 2.698 177 F HA 0.433 4.958 4.527 -0.004 0.000 0.304 177 F C 0.015 175.777 175.800 -0.064 0.000 1.108 177 F CA -1.765 56.030 58.000 -0.341 0.000 1.263 177 F CB 0.113 38.966 39.000 -0.245 0.000 1.013 177 F HN 0.044 nan 8.300 nan 0.000 0.532 178 F N 2.157 122.090 119.950 -0.027 0.000 2.518 178 F HA 0.147 4.673 4.527 -0.002 0.000 0.359 178 F C 1.346 177.150 175.800 0.008 0.000 1.118 178 F CA 0.520 58.518 58.000 -0.003 0.000 1.287 178 F CB 0.057 39.069 39.000 0.020 0.000 1.132 178 F HN 0.358 nan 8.300 nan 0.000 0.587 179 N N 1.551 119.618 118.700 -1.055 0.000 2.815 179 N HA -0.297 4.441 4.740 -0.003 0.000 0.247 179 N C -0.318 174.869 175.510 -0.538 0.000 1.030 179 N CA 0.656 53.169 53.050 -0.895 0.000 0.881 179 N CB -1.123 36.764 38.487 -1.000 0.000 1.134 179 N HN 0.675 nan 8.380 nan 0.000 0.582 180 H N 0.274 118.894 119.070 -0.750 0.000 2.509 180 H HA 0.338 4.892 4.556 -0.003 0.000 0.359 180 H C 0.165 175.095 175.328 -0.664 0.000 1.253 180 H CA -0.022 55.525 56.048 -0.835 0.000 1.373 180 H CB 1.004 29.809 29.762 -1.596 0.000 1.555 180 H HN -0.071 nan 8.280 nan 0.000 0.586 181 K N 1.096 121.299 120.400 -0.327 0.000 2.375 181 K HA 0.272 4.590 4.320 -0.003 0.000 0.249 181 K C -0.453 176.150 176.600 0.006 0.000 0.942 181 K CA -0.785 55.411 56.287 -0.152 0.000 0.806 181 K CB 1.885 34.329 32.500 -0.094 0.000 1.227 181 K HN 0.580 nan 8.250 nan 0.000 0.430 182 H N 0.226 119.394 119.070 0.163 0.000 2.481 182 H HA 0.201 4.755 4.556 -0.003 0.000 0.339 182 H C 0.380 175.769 175.328 0.102 0.000 1.131 182 H CA -0.126 56.038 56.048 0.193 0.000 1.301 182 H CB 1.346 31.207 29.762 0.164 0.000 1.476 182 H HN 0.640 nan 8.280 nan 0.000 0.529 183 S N 1.076 116.920 115.700 0.241 0.000 2.624 183 S HA 0.025 4.493 4.470 -0.003 0.000 0.263 183 S C 0.667 175.320 174.600 0.090 0.000 1.287 183 S CA -0.667 57.609 58.200 0.127 0.000 0.990 183 S CB 0.856 64.117 63.200 0.101 0.000 0.950 183 S HN 0.472 nan 8.310 nan 0.000 0.561 184 D N 0.419 120.853 120.400 0.056 0.000 2.218 184 D HA 0.011 4.650 4.640 -0.003 0.000 0.204 184 D C 1.512 177.825 176.300 0.021 0.000 0.976 184 D CA 0.916 54.937 54.000 0.035 0.000 0.853 184 D CB -0.291 40.524 40.800 0.026 0.000 0.939 184 D HN 0.539 nan 8.370 nan 0.000 0.481 185 I N 0.306 120.890 120.570 0.024 0.000 2.162 185 I HA -0.231 3.937 4.170 -0.003 0.000 0.238 185 I C 2.165 178.278 176.117 -0.007 0.000 1.076 185 I CA 1.078 62.385 61.300 0.011 0.000 1.353 185 I CB -0.512 37.499 38.000 0.017 0.000 1.063 185 I HN -0.018 nan 8.210 nan 0.000 0.408 186 T N 1.022 115.574 114.554 -0.004 0.000 2.699 186 T HA -0.229 4.120 4.350 -0.003 0.000 0.268 186 T C 1.874 176.506 174.700 -0.114 0.000 1.036 186 T CA 1.472 63.532 62.100 -0.067 0.000 1.147 186 T CB -0.252 68.575 68.868 -0.069 0.000 0.862 186 T HN 0.283 nan 8.240 nan 0.000 0.446 187 K N 0.876 121.237 120.400 -0.064 0.000 2.032 187 K HA -0.101 4.217 4.320 -0.003 0.000 0.209 187 K C 2.785 179.358 176.600 -0.045 0.000 1.048 187 K CA 1.529 57.783 56.287 -0.056 0.000 0.927 187 K CB -0.382 32.120 32.500 0.003 0.000 0.712 187 K HN 0.251 nan 8.250 nan 0.000 0.441 188 S N 1.061 116.745 115.700 -0.026 0.000 2.368 188 S HA -0.169 4.300 4.470 -0.003 0.000 0.225 188 S C 1.760 176.341 174.600 -0.031 0.000 1.030 188 S CA 1.393 59.581 58.200 -0.021 0.000 0.999 188 S CB -0.008 63.186 63.200 -0.011 0.000 0.844 188 S HN 0.197 nan 8.310 nan 0.000 0.459 189 K N 0.610 120.985 120.400 -0.041 0.000 1.978 189 K HA -0.064 4.254 4.320 -0.003 0.000 0.214 189 K C 2.101 178.669 176.600 -0.053 0.000 1.049 189 K CA 1.905 58.164 56.287 -0.045 0.000 0.939 189 K CB -0.578 31.889 32.500 -0.054 0.000 0.721 189 K HN 0.429 nan 8.250 nan 0.000 0.441 190 I N 1.046 121.569 120.570 -0.079 0.000 2.145 190 I HA -0.371 3.797 4.170 -0.003 0.000 0.244 190 I C 2.742 178.830 176.117 -0.049 0.000 1.075 190 I CA 1.281 62.534 61.300 -0.078 0.000 1.332 190 I CB -0.565 37.367 38.000 -0.113 0.000 1.033 190 I HN 0.238 nan 8.210 nan 0.000 0.410 191 S N 0.557 116.232 115.700 -0.041 0.000 2.369 191 S HA -0.262 4.206 4.470 -0.003 0.000 0.225 191 S C 2.035 176.622 174.600 -0.020 0.000 1.043 191 S CA 1.899 60.084 58.200 -0.025 0.000 1.074 191 S CB -0.272 62.917 63.200 -0.019 0.000 0.962 191 S HN 0.386 nan 8.310 nan 0.000 0.433 192 E N 0.932 121.119 120.200 -0.021 0.000 2.118 192 E HA -0.084 4.264 4.350 -0.003 0.000 0.195 192 E C 2.041 178.631 176.600 -0.017 0.000 0.992 192 E CA 0.983 57.373 56.400 -0.017 0.000 0.804 192 E CB -0.266 29.424 29.700 -0.016 0.000 0.741 192 E HN 0.605 nan 8.360 nan 0.000 0.458 193 K N -0.421 119.966 120.400 -0.022 0.000 2.418 193 K HA 0.097 4.416 4.320 -0.003 0.000 0.195 193 K C 1.560 178.149 176.600 -0.018 0.000 1.035 193 K CA 0.263 56.538 56.287 -0.021 0.000 1.003 193 K CB 0.205 32.689 32.500 -0.027 0.000 0.793 193 K HN 0.056 nan 8.250 nan 0.000 0.494 194 M N 0.616 120.206 119.600 -0.018 0.000 2.492 194 M HA 0.075 4.553 4.480 -0.003 0.000 0.255 194 M C 0.143 176.437 176.300 -0.009 0.000 1.139 194 M CA 0.478 55.770 55.300 -0.014 0.000 1.096 194 M CB -0.107 32.483 32.600 -0.015 0.000 1.360 194 M HN -0.157 nan 8.290 nan 0.000 0.480 195 K N 0.608 121.002 120.400 -0.009 0.000 2.451 195 K HA 0.271 4.589 4.320 -0.003 0.000 0.280 195 K C 1.138 177.736 176.600 -0.003 0.000 1.020 195 K CA 0.838 57.122 56.287 -0.005 0.000 1.008 195 K CB 0.193 32.690 32.500 -0.005 0.000 0.917 195 K HN 0.457 nan 8.250 nan 0.000 0.478 196 G N 2.354 111.153 108.800 -0.000 0.000 2.213 196 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.236 196 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.236 196 G C -0.032 174.868 174.900 0.002 0.000 0.991 196 G CA -0.161 44.940 45.100 0.001 0.000 0.629 196 G HN 0.521 nan 8.290 nan 0.000 0.517 197 K N 0.282 120.681 120.400 -0.001 0.000 2.098 197 K HA 0.648 4.966 4.320 -0.003 0.000 0.244 197 K C 0.032 176.633 176.600 0.001 0.000 1.014 197 K CA -0.266 56.021 56.287 -0.001 0.000 0.917 197 K CB 0.841 33.339 32.500 -0.004 0.000 1.072 197 K HN 0.076 nan 8.250 nan 0.000 0.477 198 K N 2.095 122.495 120.400 0.000 0.000 2.397 198 K HA 0.331 4.650 4.320 -0.003 0.000 0.253 198 K C -2.289 174.310 176.600 -0.003 0.000 0.932 198 K CA -1.771 54.516 56.287 0.000 0.000 0.795 198 K CB 1.638 34.141 32.500 0.004 0.000 1.159 198 K HN 0.531 nan 8.250 nan 0.000 0.424 199 P HA 0.002 nan 4.420 nan 0.000 0.273 199 P C 0.387 177.681 177.300 -0.010 0.000 1.250 199 P CA -0.215 62.880 63.100 -0.007 0.000 0.793 199 P CB 0.857 32.552 31.700 -0.009 0.000 1.011 200 S N -0.656 115.038 115.700 -0.011 0.000 2.522 200 S HA -0.091 4.377 4.470 -0.003 0.000 0.227 200 S C 1.041 175.629 174.600 -0.020 0.000 0.986 200 S CA 0.103 58.295 58.200 -0.012 0.000 0.929 200 S CB -0.864 62.330 63.200 -0.009 0.000 0.769 200 S HN 0.652 nan 8.310 nan 0.000 0.529 201 N N 2.500 121.186 118.700 -0.024 0.000 2.455 201 N HA 0.141 4.879 4.740 -0.003 0.000 0.258 201 N C 0.453 175.929 175.510 -0.056 0.000 1.158 201 N CA -0.397 52.630 53.050 -0.038 0.000 0.893 201 N CB -0.318 38.149 38.487 -0.034 0.000 1.173 201 N HN 0.698 nan 8.380 nan 0.000 0.503 202 I N -2.538 118.002 120.570 -0.049 0.000 3.110 202 I HA 0.432 4.601 4.170 -0.003 0.000 0.314 202 I C -0.292 175.766 176.117 -0.098 0.000 1.020 202 I CA -0.821 60.443 61.300 -0.060 0.000 1.169 202 I CB 0.719 38.703 38.000 -0.026 0.000 1.437 202 I HN -0.188 nan 8.210 nan 0.000 0.595 203 K N 2.308 122.632 120.400 -0.126 0.000 2.578 203 K HA 0.390 4.709 4.320 -0.003 0.000 0.250 203 K C -1.206 175.387 176.600 -0.011 0.000 0.955 203 K CA -0.786 55.392 56.287 -0.182 0.000 0.825 203 K CB 2.256 34.383 32.500 -0.622 0.000 1.151 203 K HN 0.482 nan 8.250 nan 0.000 0.432 204 K N 2.449 122.879 120.400 0.049 0.000 2.382 204 K HA 0.260 4.578 4.320 -0.003 0.000 0.275 204 K C -0.182 176.532 176.600 0.189 0.000 1.009 204 K CA 0.189 56.535 56.287 0.097 0.000 0.970 204 K CB 0.663 33.204 32.500 0.068 0.000 0.934 204 K HN 0.506 nan 8.250 nan 0.000 0.479 205 I N 0.040 120.687 120.570 0.129 0.000 2.969 205 I HA 0.199 4.367 4.170 -0.003 0.000 0.307 205 I C -1.229 174.770 176.117 -0.197 0.000 1.149 205 I CA -0.487 60.821 61.300 0.013 0.000 1.008 205 I CB 2.376 40.389 38.000 0.021 0.000 1.232 205 I HN 0.497 nan 8.210 nan 0.000 0.435 206 S N 5.085 120.462 115.700 -0.538 0.000 2.707 206 S HA 0.432 4.901 4.470 -0.003 0.000 0.312 206 S C -1.081 173.052 174.600 -0.779 0.000 1.116 206 S CA -0.534 57.280 58.200 -0.643 0.000 1.078 206 S CB 0.437 63.097 63.200 -0.901 0.000 0.997 206 S HN 0.647 nan 8.310 nan 0.000 0.477 207 C N 4.830 123.744 119.300 -0.643 0.000 2.158 207 C HA 0.353 4.811 4.460 -0.003 0.000 0.350 207 C C 0.878 175.719 174.990 -0.248 0.000 1.064 207 C CA -0.573 57.822 59.018 -1.038 0.000 1.507 207 C CB -1.582 25.518 27.740 -1.066 0.000 1.934 207 C HN 1.085 nan 8.230 nan 0.000 0.479 208 D N 1.583 121.968 120.400 -0.024 0.000 2.733 208 D HA -0.137 4.502 4.640 -0.003 0.000 0.232 208 D C 1.197 177.567 176.300 0.116 0.000 1.161 208 D CA 2.184 56.308 54.000 0.208 0.000 0.653 208 D CB -0.912 40.119 40.800 0.385 0.000 1.052 208 D HN 1.078 nan 8.370 nan 0.000 0.424 209 G N -2.619 106.185 108.800 0.006 0.000 3.031 209 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.198 209 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.198 209 G C 0.149 174.999 174.900 -0.084 0.000 1.242 209 G CA -0.186 44.915 45.100 0.002 0.000 0.878 209 G HN 0.774 nan 8.290 nan 0.000 0.493 210 V N 4.110 123.966 119.914 -0.096 0.000 2.439 210 V HA 0.486 4.604 4.120 -0.003 0.000 0.271 210 V C 0.968 176.821 176.094 -0.401 0.000 1.040 210 V CA 0.264 62.423 62.300 -0.234 0.000 1.002 210 V CB 0.482 32.225 31.823 -0.134 0.000 1.000 210 V HN 0.661 nan 8.190 nan 0.000 0.477 211 I N 2.301 122.566 120.570 -0.508 0.000 2.488 211 I HA 0.774 4.943 4.170 -0.003 0.000 0.299 211 I C -0.929 174.737 176.117 -0.753 0.000 0.984 211 I CA -0.228 60.800 61.300 -0.455 0.000 1.250 211 I CB 1.550 39.400 38.000 -0.250 0.000 1.389 211 I HN 0.336 nan 8.210 nan 0.000 0.488 212 F N 1.921 121.790 119.950 -0.135 0.000 2.613 212 F HA 0.382 4.909 4.527 -0.000 0.000 0.314 212 F C 0.876 176.643 175.800 -0.055 0.000 1.075 212 F CA -0.725 57.220 58.000 -0.092 0.000 0.945 212 F CB 1.243 40.192 39.000 -0.086 0.000 1.310 212 F HN 0.436 nan 8.300 nan 0.000 0.467 213 D N 0.439 120.932 120.400 0.154 0.000 2.178 213 D HA -0.038 4.601 4.640 -0.003 0.000 0.202 213 D C 0.256 176.605 176.300 0.081 0.000 0.974 213 D CA 1.354 55.404 54.000 0.084 0.000 0.841 213 D CB 0.121 40.957 40.800 0.060 0.000 0.953 213 D HN 0.457 nan 8.370 nan 0.000 0.478 214 C N -3.185 116.178 119.300 0.104 0.000 3.318 214 C HA 0.785 5.244 4.460 -0.003 0.000 0.322 214 C C 1.637 176.664 174.990 0.061 0.000 1.398 214 C CA -0.568 58.489 59.018 0.065 0.000 1.339 214 C CB 1.432 29.189 27.740 0.028 0.000 1.668 214 C HN 0.078 nan 8.230 nan 0.000 0.462 215 A N 0.645 123.507 122.820 0.070 0.000 1.933 215 A HA 0.202 4.520 4.320 -0.003 0.000 0.218 215 A C 2.258 179.824 177.584 -0.031 0.000 1.175 215 A CA 2.660 54.732 52.037 0.059 0.000 0.628 215 A CB -1.142 17.947 19.000 0.148 0.000 0.814 215 A HN 1.910 nan 8.150 nan 0.000 0.444 216 A N -0.045 122.767 122.820 -0.013 0.000 1.933 216 A HA -0.183 4.135 4.320 -0.003 0.000 0.218 216 A C 1.756 179.311 177.584 -0.049 0.000 1.175 216 A CA 1.883 53.906 52.037 -0.023 0.000 0.628 216 A CB -0.477 18.521 19.000 -0.003 0.000 0.814 216 A HN 0.473 nan 8.150 nan 0.000 0.444 217 D N 0.000 120.369 120.400 -0.052 0.000 2.123 217 D HA 0.009 4.647 4.640 -0.003 0.000 0.200 217 D C 2.294 178.368 176.300 -0.377 0.000 0.976 217 D CA 1.412 55.375 54.000 -0.062 0.000 0.831 217 D CB -0.505 40.358 40.800 0.105 0.000 0.974 217 D HN 0.396 nan 8.370 nan 0.000 0.469 218 A N 1.230 123.666 122.820 -0.640 0.000 1.908 218 A HA -0.127 4.191 4.320 -0.003 0.000 0.218 218 A C 2.311 179.678 177.584 -0.361 0.000 1.181 218 A CA 2.504 53.914 52.037 -1.044 0.000 0.627 218 A CB -0.748 17.809 19.000 -0.738 0.000 0.818 218 A HN 0.249 nan 8.150 nan 0.000 0.445 219 A N -0.527 122.180 122.820 -0.187 0.000 1.873 219 A HA -0.123 4.195 4.320 -0.003 0.000 0.215 219 A C 2.244 179.833 177.584 0.009 0.000 1.186 219 A CA 1.425 53.433 52.037 -0.049 0.000 0.616 219 A CB -0.474 18.503 19.000 -0.039 0.000 0.823 219 A HN 0.522 nan 8.150 nan 0.000 0.442 220 R N -1.691 118.802 120.500 -0.013 0.000 2.120 220 R HA -0.166 4.172 4.340 -0.003 0.000 0.234 220 R C 2.201 178.525 176.300 0.040 0.000 1.123 220 R CA 1.625 57.734 56.100 0.016 0.000 0.975 220 R CB -0.456 29.856 30.300 0.020 0.000 0.866 220 R HN 0.822 nan 8.270 nan 0.000 0.446 221 H N -0.204 118.844 119.070 -0.035 0.000 2.299 221 H HA -0.081 4.473 4.556 -0.002 0.000 0.302 221 H C 1.352 176.688 175.328 0.014 0.000 1.078 221 H CA 1.699 57.743 56.048 -0.006 0.000 1.323 221 H CB -0.125 29.610 29.762 -0.045 0.000 1.381 221 H HN 0.039 nan 8.280 nan 0.000 0.498 222 F N 0.720 120.568 119.950 -0.170 0.000 2.661 222 F HA 0.132 4.657 4.527 -0.004 0.000 0.298 222 F C 0.700 176.450 175.800 -0.084 0.000 1.137 222 F CA 0.637 58.575 58.000 -0.103 0.000 1.454 222 F CB 0.148 39.196 39.000 0.080 0.000 1.103 222 F HN -0.001 nan 8.300 nan 0.000 0.577 223 K N 1.185 121.637 120.400 0.086 0.000 3.353 223 K HA -0.165 4.153 4.320 -0.003 0.000 0.272 223 K C -0.540 176.090 176.600 0.049 0.000 1.071 223 K CA 0.679 56.987 56.287 0.036 0.000 0.789 223 K CB -2.325 30.174 32.500 -0.001 0.000 1.325 223 K HN 0.537 nan 8.250 nan 0.000 0.464 224 I N -3.188 117.410 120.570 0.048 0.000 3.174 224 I HA 0.540 4.709 4.170 -0.003 0.000 0.313 224 I C 0.608 176.717 176.117 -0.013 0.000 1.155 224 I CA -1.160 60.145 61.300 0.009 0.000 0.977 224 I CB 2.106 40.100 38.000 -0.010 0.000 1.248 224 I HN 0.088 nan 8.210 nan 0.000 0.453 225 S N 1.204 116.884 115.700 -0.033 0.000 2.585 225 S HA 0.198 4.666 4.470 -0.003 0.000 0.273 225 S C 0.794 175.375 174.600 -0.031 0.000 1.339 225 S CA -0.412 57.769 58.200 -0.031 0.000 1.028 225 S CB 1.300 64.475 63.200 -0.041 0.000 0.906 225 S HN 0.680 nan 8.310 nan 0.000 0.528 226 S N 2.020 117.710 115.700 -0.017 0.000 2.419 226 S HA -0.009 4.459 4.470 -0.003 0.000 0.233 226 S C 2.039 176.640 174.600 0.002 0.000 1.016 226 S CA 1.051 59.248 58.200 -0.005 0.000 0.974 226 S CB -0.808 62.394 63.200 0.003 0.000 0.786 226 S HN 0.955 nan 8.310 nan 0.000 0.492 227 G N 1.035 109.830 108.800 -0.009 0.000 2.448 227 G HA2 -0.082 3.877 3.960 -0.003 0.000 0.218 227 G HA3 -0.082 3.877 3.960 -0.003 0.000 0.218 227 G C 1.275 176.170 174.900 -0.009 0.000 1.135 227 G CA 0.280 45.380 45.100 -0.000 0.000 0.784 227 G HN 0.426 nan 8.290 nan 0.000 0.543 228 L N 0.782 121.971 121.223 -0.058 0.000 2.217 228 L HA 0.109 4.447 4.340 -0.003 0.000 0.211 228 L C 2.820 179.618 176.870 -0.119 0.000 1.107 228 L CA 0.946 55.719 54.840 -0.111 0.000 0.783 228 L CB -0.142 41.813 42.059 -0.175 0.000 0.919 228 L HN 0.067 nan 8.230 nan 0.000 0.442 229 V N -0.922 118.953 119.914 -0.066 0.000 2.295 229 V HA -0.300 3.818 4.120 -0.003 0.000 0.246 229 V C 2.433 178.521 176.094 -0.011 0.000 1.049 229 V CA 2.239 64.531 62.300 -0.014 0.000 1.024 229 V CB -1.063 30.785 31.823 0.043 0.000 0.648 229 V HN 0.497 nan 8.190 nan 0.000 0.447 230 T N -0.818 113.760 114.554 0.040 0.000 2.684 230 T HA -0.274 4.074 4.350 -0.003 0.000 0.267 230 T C 1.736 176.448 174.700 0.019 0.000 1.036 230 T CA 2.262 64.402 62.100 0.066 0.000 1.148 230 T CB -0.438 68.485 68.868 0.092 0.000 0.863 230 T HN 0.557 nan 8.240 nan 0.000 0.436 231 Y N 2.188 122.414 120.300 -0.123 0.000 2.081 231 Y HA -0.233 4.318 4.550 0.000 0.000 0.280 231 Y C 2.551 178.314 175.900 -0.228 0.000 1.163 231 Y CA 1.531 59.541 58.100 -0.151 0.000 1.135 231 Y CB -0.195 38.160 38.460 -0.175 0.000 0.970 231 Y HN 0.042 nan 8.280 nan 0.000 0.498 232 R N -0.898 119.392 120.500 -0.351 0.000 2.075 232 R HA -0.128 4.210 4.340 -0.003 0.000 0.232 232 R C 2.203 178.289 176.300 -0.358 0.000 1.126 232 R CA 1.539 57.207 56.100 -0.721 0.000 0.963 232 R CB -0.794 28.548 30.300 -1.597 0.000 0.858 232 R HN 0.242 nan 8.270 nan 0.000 0.435 233 V N 1.565 121.364 119.914 -0.192 0.000 2.688 233 V HA -0.246 3.872 4.120 -0.003 0.000 0.256 233 V C 1.699 177.756 176.094 -0.063 0.000 1.084 233 V CA 1.753 64.002 62.300 -0.085 0.000 1.103 233 V CB -0.307 31.369 31.823 -0.245 0.000 0.688 233 V HN 0.337 nan 8.190 nan 0.000 0.480 234 K N -0.822 119.507 120.400 -0.118 0.000 2.348 234 K HA 0.141 4.460 4.320 -0.003 0.000 0.194 234 K C 1.104 177.620 176.600 -0.140 0.000 1.052 234 K CA 0.109 56.336 56.287 -0.100 0.000 1.004 234 K CB 0.368 32.806 32.500 -0.103 0.000 0.873 234 K HN 0.314 nan 8.250 nan 0.000 0.523 235 S N 2.243 117.810 115.700 -0.221 0.000 2.562 235 S HA -0.041 4.428 4.470 -0.003 0.000 0.281 235 S C 0.682 175.275 174.600 -0.012 0.000 1.333 235 S CA -0.445 57.653 58.200 -0.170 0.000 1.052 235 S CB 0.682 63.797 63.200 -0.142 0.000 0.884 235 S HN 0.325 nan 8.310 nan 0.000 0.506 236 D N 3.473 123.861 120.400 -0.020 0.000 2.349 236 D HA 0.012 4.651 4.640 -0.003 0.000 0.224 236 D C 0.947 177.242 176.300 -0.009 0.000 1.029 236 D CA 0.640 54.640 54.000 -0.000 0.000 0.879 236 D CB 0.000 40.792 40.800 -0.014 0.000 0.906 236 D HN 0.568 nan 8.370 nan 0.000 0.528 237 K N -0.961 119.431 120.400 -0.014 0.000 2.400 237 K HA 0.103 4.421 4.320 -0.003 0.000 0.194 237 K C -0.326 176.062 176.600 -0.353 0.000 1.033 237 K CA 0.171 56.358 56.287 -0.167 0.000 1.021 237 K CB 0.281 32.660 32.500 -0.201 0.000 0.808 237 K HN 0.127 nan 8.250 nan 0.000 0.505 238 W N 0.214 121.430 121.300 -0.140 0.000 2.781 238 W HA 0.260 4.920 4.660 -0.001 0.000 0.345 238 W C 0.120 176.643 176.519 0.006 0.000 1.085 238 W CA -0.985 56.257 57.345 -0.173 0.000 1.198 238 W CB 0.625 29.775 29.460 -0.517 0.000 1.423 238 W HN -0.199 nan 8.180 nan 0.000 0.532 239 N N 1.597 120.540 118.700 0.405 0.000 3.209 239 N HA 0.137 4.876 4.740 -0.003 0.000 0.309 239 N C -1.615 174.290 175.510 0.657 0.000 1.384 239 N CA -0.318 53.002 53.050 0.449 0.000 1.173 239 N CB -0.061 38.642 38.487 0.360 0.000 1.460 239 N HN 0.278 nan 8.380 nan 0.000 0.534 240 W N 2.133 123.520 121.300 0.146 0.000 2.471 240 W HA 0.419 5.076 4.660 -0.004 0.000 0.318 240 W C -0.643 175.827 176.519 -0.081 0.000 1.034 240 W CA -1.008 56.289 57.345 -0.079 0.000 1.224 240 W CB 0.102 29.460 29.460 -0.169 0.000 1.335 240 W HN 0.085 nan 8.180 nan 0.000 0.452 241 F N 0.660 120.617 119.950 0.010 0.000 2.626 241 F HA 0.648 5.174 4.527 -0.002 0.000 0.311 241 F C -1.507 174.209 175.800 -0.141 0.000 1.088 241 F CA -2.614 55.333 58.000 -0.088 0.000 0.949 241 F CB 0.914 39.922 39.000 0.014 0.000 1.322 241 F HN 0.173 nan 8.300 nan 0.000 0.461 242 Y N 2.235 122.692 120.300 0.263 0.000 2.316 242 Y HA 0.503 5.051 4.550 -0.004 0.000 0.331 242 Y C 0.405 176.467 175.900 0.270 0.000 1.083 242 Y CA -0.733 57.460 58.100 0.155 0.000 1.206 242 Y CB 1.094 39.618 38.460 0.107 0.000 1.195 242 Y HN 0.435 nan 8.280 nan 0.000 0.497 243 I N 4.401 125.186 120.570 0.359 0.000 2.529 243 I HA -0.039 4.129 4.170 -0.003 0.000 0.284 243 I C 0.409 176.643 176.117 0.195 0.000 1.082 243 I CA -0.295 61.182 61.300 0.295 0.000 1.406 243 I CB 0.210 38.322 38.000 0.188 0.000 1.405 243 I HN 0.731 nan 8.210 nan 0.000 0.548 244 N N 0.000 118.794 118.700 0.157 0.000 1.763 244 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 244 N CA 0.000 53.108 53.050 0.096 0.000 0.885 244 N CB 0.000 38.528 38.487 0.068 0.000 1.341 244 N HN 0.000 nan 8.380 nan 0.000 0.667