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 1ice_1_A DATA FIRST_RESID 131 DATA SEQUENCE GNVKLCSLEE AQRIWKQKSA EIYPIMDKSS RTRLALIICN EEFDSIPRRT DATA SEQUENCE GAEVDITGMT MLLQNLGYSV DVKKNLTASD MTTELEAFAH RPEHKTSDST DATA SEQUENCE FLVFMSHGIR EGICGKKHSE QVPDILQLNA IFNMLNTKNC PSLKDKPKVI DATA SEQUENCE IIQACRGDSP GVVWFKD 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 131 G HA2 0.000 nan 3.960 nan 0.000 0.244 131 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 131 G C 0.000 174.897 174.900 -0.005 0.000 0.946 131 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 132 N N -0.531 118.166 118.700 -0.006 0.000 2.268 132 N HA 0.184 4.924 4.740 0.000 0.000 0.204 132 N C 0.275 175.783 175.510 -0.003 0.000 1.124 132 N CA 0.017 53.064 53.050 -0.005 0.000 0.838 132 N CB 0.524 39.007 38.487 -0.007 0.000 0.994 132 N HN 0.305 nan 8.380 nan 0.000 0.489 133 V N 1.162 121.075 119.914 -0.002 0.000 2.539 133 V HA 0.212 4.332 4.120 0.000 0.000 0.292 133 V C 0.589 176.687 176.094 0.007 0.000 1.045 133 V CA -1.003 61.298 62.300 0.003 0.000 0.945 133 V CB 1.517 33.342 31.823 0.003 0.000 0.993 133 V HN 0.069 nan 8.190 nan 0.000 0.464 134 K N 4.519 124.925 120.400 0.010 0.000 2.378 134 K HA 0.285 4.605 4.320 0.000 0.000 0.288 134 K C -0.590 176.019 176.600 0.015 0.000 1.057 134 K CA -0.301 55.994 56.287 0.012 0.000 0.971 134 K CB 0.122 32.630 32.500 0.014 0.000 0.975 134 K HN 0.554 nan 8.250 nan 0.000 0.475 135 L N 4.681 125.911 121.223 0.012 0.000 2.367 135 L HA 0.106 4.446 4.340 0.000 0.000 0.275 135 L C 0.265 177.145 176.870 0.016 0.000 1.129 135 L CA -0.898 53.950 54.840 0.013 0.000 0.839 135 L CB 0.789 42.853 42.059 0.007 0.000 1.133 135 L HN 0.695 nan 8.230 nan 0.000 0.453 136 C N 3.213 122.525 119.300 0.020 0.000 2.662 136 C HA 0.059 4.519 4.460 0.000 0.000 0.402 136 C C 1.088 176.087 174.990 0.016 0.000 1.397 136 C CA -0.381 58.651 59.018 0.023 0.000 1.575 136 C CB -1.143 26.615 27.740 0.030 0.000 2.406 136 C HN 0.833 nan 8.230 nan 0.000 0.609 137 S N 3.562 119.271 115.700 0.016 0.000 2.584 137 S HA 0.064 4.534 4.470 0.000 0.000 0.270 137 S C 1.087 175.695 174.600 0.013 0.000 1.346 137 S CA -0.747 57.460 58.200 0.012 0.000 1.018 137 S CB 0.454 63.661 63.200 0.012 0.000 0.899 137 S HN 0.701 nan 8.310 nan 0.000 0.542 138 L N 2.123 123.351 121.223 0.008 0.000 2.083 138 L HA -0.154 4.186 4.340 0.000 0.000 0.209 138 L C 2.398 179.278 176.870 0.016 0.000 1.083 138 L CA 1.779 56.623 54.840 0.007 0.000 0.752 138 L CB -1.064 40.995 42.059 -0.000 0.000 0.899 138 L HN 0.897 nan 8.230 nan 0.000 0.433 139 E N -1.069 119.142 120.200 0.019 0.000 2.077 139 E HA -0.274 4.076 4.350 0.000 0.000 0.193 139 E C 1.777 178.399 176.600 0.035 0.000 0.989 139 E CA 1.526 57.941 56.400 0.026 0.000 0.800 139 E CB -0.648 29.065 29.700 0.022 0.000 0.746 139 E HN 0.635 nan 8.360 nan 0.000 0.452 140 E N 1.437 121.657 120.200 0.033 0.000 2.033 140 E HA -0.242 4.108 4.350 0.000 0.000 0.199 140 E C 2.276 178.909 176.600 0.054 0.000 1.011 140 E CA 1.407 57.831 56.400 0.040 0.000 0.815 140 E CB -0.306 29.415 29.700 0.034 0.000 0.755 140 E HN 0.414 nan 8.360 nan 0.000 0.451 141 A N 1.165 124.016 122.820 0.051 0.000 1.892 141 A HA -0.329 3.991 4.320 0.000 0.000 0.218 141 A C 2.183 179.826 177.584 0.099 0.000 1.188 141 A CA 2.073 54.150 52.037 0.068 0.000 0.631 141 A CB -0.677 18.346 19.000 0.038 0.000 0.822 141 A HN 0.160 nan 8.150 nan 0.000 0.447 142 Q N -0.271 119.576 119.800 0.078 0.000 2.061 142 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 142 Q C 2.194 178.274 176.000 0.133 0.000 0.984 142 Q CA 2.072 57.939 55.803 0.106 0.000 0.846 142 Q CB -0.320 28.458 28.738 0.066 0.000 0.902 142 Q HN 0.667 nan 8.270 nan 0.000 0.421 143 R N -0.539 120.015 120.500 0.091 0.000 2.117 143 R HA -0.124 4.216 4.340 0.000 0.000 0.243 143 R C 2.240 178.593 176.300 0.088 0.000 1.143 143 R CA 1.620 57.766 56.100 0.076 0.000 0.968 143 R CB -0.378 29.953 30.300 0.052 0.000 0.863 143 R HN 0.381 nan 8.270 nan 0.000 0.444 144 I N -0.977 119.661 120.570 0.113 0.000 2.333 144 I HA -0.254 3.916 4.170 0.000 0.000 0.246 144 I C 2.374 178.592 176.117 0.169 0.000 1.106 144 I CA 0.848 62.218 61.300 0.117 0.000 1.411 144 I CB -0.420 37.654 38.000 0.124 0.000 1.082 144 I HN 0.383 nan 8.210 nan 0.000 0.420 145 W N 2.806 124.113 121.300 0.012 0.000 2.378 145 W HA -0.300 4.361 4.660 0.000 0.000 0.313 145 W C 2.747 179.268 176.519 0.005 0.000 1.197 145 W CA 2.443 59.794 57.345 0.010 0.000 1.304 145 W CB -0.063 29.404 29.460 0.012 0.000 1.148 145 W HN 0.048 nan 8.180 nan 0.000 0.494 146 K N 0.947 121.453 120.400 0.178 0.000 2.160 146 K HA -0.277 4.043 4.320 0.000 0.000 0.206 146 K C 1.832 178.404 176.600 -0.046 0.000 1.047 146 K CA 2.080 58.392 56.287 0.041 0.000 0.930 146 K CB -1.189 31.363 32.500 0.088 0.000 0.720 146 K HN 0.605 nan 8.250 nan 0.000 0.450 147 Q N -0.131 119.652 119.800 -0.027 0.000 1.969 147 Q HA -0.055 4.285 4.340 0.000 0.000 0.198 147 Q C 1.230 177.167 176.000 -0.105 0.000 0.978 147 Q CA 1.608 57.383 55.803 -0.047 0.000 0.830 147 Q CB 0.140 28.869 28.738 -0.015 0.000 0.896 147 Q HN 0.599 nan 8.270 nan 0.000 0.431 148 K N -0.330 119.989 120.400 -0.136 0.000 2.414 148 K HA 0.235 4.555 4.320 0.000 0.000 0.204 148 K C 1.759 178.162 176.600 -0.329 0.000 1.026 148 K CA 0.468 56.648 56.287 -0.179 0.000 1.108 148 K CB 0.654 33.087 32.500 -0.113 0.000 0.855 148 K HN 0.259 nan 8.250 nan 0.000 0.517 149 S N 2.069 117.427 115.700 -0.569 0.000 2.441 149 S HA -0.314 4.156 4.470 0.000 0.000 0.249 149 S C 2.093 176.261 174.600 -0.720 0.000 1.097 149 S CA 2.330 59.880 58.200 -1.084 0.000 1.080 149 S CB -0.457 61.972 63.200 -1.284 0.000 0.914 149 S HN 0.395 nan 8.310 nan 0.000 0.464 150 A N -0.362 122.214 122.820 -0.407 0.000 2.119 150 A HA 0.151 4.472 4.320 0.000 0.000 0.217 150 A C 1.495 178.946 177.584 -0.221 0.000 1.153 150 A CA 1.151 53.030 52.037 -0.265 0.000 0.692 150 A CB 0.016 18.908 19.000 -0.179 0.000 0.799 150 A HN 0.618 nan 8.150 nan 0.000 0.458 151 E N -0.862 119.200 120.200 -0.229 0.000 2.989 151 E HA 0.421 4.771 4.350 0.000 0.000 0.207 151 E C -1.190 175.280 176.600 -0.218 0.000 0.989 151 E CA -0.136 56.144 56.400 -0.201 0.000 1.186 151 E CB 0.439 30.048 29.700 -0.152 0.000 1.141 151 E HN 0.552 nan 8.360 nan 0.000 0.454 152 I N 0.217 120.656 120.570 -0.218 0.000 2.730 152 I HA 0.289 4.460 4.170 0.000 0.000 0.298 152 I C -1.055 175.004 176.117 -0.096 0.000 1.089 152 I CA -1.056 60.169 61.300 -0.125 0.000 1.041 152 I CB 1.684 39.673 38.000 -0.018 0.000 1.235 152 I HN -0.089 nan 8.210 nan 0.000 0.423 153 Y N 6.741 127.105 120.300 0.107 0.000 2.425 153 Y HA 0.261 4.811 4.550 0.000 0.000 0.331 153 Y C -1.815 174.197 175.900 0.186 0.000 1.157 153 Y CA -1.713 56.457 58.100 0.116 0.000 1.372 153 Y CB -0.048 38.465 38.460 0.088 0.000 1.253 153 Y HN 0.287 nan 8.280 nan 0.000 0.536 154 P HA 0.160 nan 4.420 nan 0.000 0.279 154 P C -0.718 176.689 177.300 0.178 0.000 1.239 154 P CA -0.072 63.201 63.100 0.290 0.000 0.789 154 P CB 1.183 33.034 31.700 0.252 0.000 0.933 155 I N 3.767 124.393 120.570 0.093 0.000 2.336 155 I HA 0.291 4.461 4.170 0.000 0.000 0.292 155 I C 1.158 177.267 176.117 -0.014 0.000 0.991 155 I CA -0.833 60.492 61.300 0.041 0.000 1.227 155 I CB 0.834 38.849 38.000 0.025 0.000 1.366 155 I HN 0.351 nan 8.210 nan 0.000 0.466 156 M N 3.484 123.079 119.600 -0.008 0.000 2.198 156 M HA 0.041 4.522 4.480 0.000 0.000 0.315 156 M C 0.178 176.449 176.300 -0.049 0.000 1.134 156 M CA -0.108 55.175 55.300 -0.027 0.000 1.171 156 M CB 0.344 32.933 32.600 -0.018 0.000 1.413 156 M HN 0.420 nan 8.290 nan 0.000 0.467 157 D N 0.898 121.267 120.400 -0.053 0.000 2.424 157 D HA 0.021 4.661 4.640 0.000 0.000 0.244 157 D C 0.669 176.936 176.300 -0.055 0.000 1.134 157 D CA 0.405 54.369 54.000 -0.059 0.000 0.881 157 D CB 0.891 41.658 40.800 -0.054 0.000 1.191 157 D HN 0.452 nan 8.370 nan 0.000 0.445 158 K N 1.352 121.718 120.400 -0.057 0.000 2.281 158 K HA -0.129 4.191 4.320 0.000 0.000 0.203 158 K C 1.526 178.096 176.600 -0.050 0.000 1.046 158 K CA 1.217 57.471 56.287 -0.056 0.000 0.938 158 K CB 0.128 32.597 32.500 -0.052 0.000 0.737 158 K HN 0.394 nan 8.250 nan 0.000 0.458 159 S N -0.418 115.256 115.700 -0.044 0.000 2.419 159 S HA -0.093 4.377 4.470 0.000 0.000 0.233 159 S C 1.419 175.997 174.600 -0.037 0.000 1.016 159 S CA 1.334 59.511 58.200 -0.038 0.000 0.974 159 S CB 0.086 63.265 63.200 -0.034 0.000 0.786 159 S HN 0.441 nan 8.310 nan 0.000 0.492 160 S N -0.008 115.668 115.700 -0.040 0.000 2.661 160 S HA 0.168 4.638 4.470 0.000 0.000 0.275 160 S C 0.371 174.948 174.600 -0.039 0.000 1.075 160 S CA -0.823 57.355 58.200 -0.036 0.000 1.251 160 S CB 0.097 63.279 63.200 -0.031 0.000 1.167 160 S HN 0.579 nan 8.310 nan 0.000 0.648 161 R N 2.385 122.857 120.500 -0.046 0.000 2.694 161 R HA 0.430 4.770 4.340 0.000 0.000 0.268 161 R C -0.721 175.546 176.300 -0.054 0.000 1.061 161 R CA 0.325 56.397 56.100 -0.047 0.000 1.133 161 R CB -0.397 29.868 30.300 -0.058 0.000 1.020 161 R HN 0.128 nan 8.270 nan 0.000 0.475 162 T N 0.503 115.030 114.554 -0.046 0.000 3.154 162 T HA 0.311 4.661 4.350 0.000 0.000 0.381 162 T C -0.072 174.605 174.700 -0.039 0.000 1.368 162 T CA -0.941 61.130 62.100 -0.049 0.000 1.155 162 T CB 0.380 69.219 68.868 -0.049 0.000 1.120 162 T HN 0.515 nan 8.240 nan 0.000 0.570 163 R N 2.259 122.715 120.500 -0.073 0.000 2.267 163 R HA 0.508 4.848 4.340 0.000 0.000 0.319 163 R C -0.419 175.951 176.300 0.116 0.000 1.067 163 R CA -0.440 55.627 56.100 -0.056 0.000 0.936 163 R CB 0.721 30.766 30.300 -0.424 0.000 1.006 163 R HN 0.573 nan 8.270 nan 0.000 0.452 164 L N 2.271 123.672 121.223 0.296 0.000 2.325 164 L HA 0.683 5.023 4.340 0.000 0.000 0.278 164 L C -0.231 177.004 176.870 0.608 0.000 1.023 164 L CA -0.533 54.536 54.840 0.382 0.000 0.811 164 L CB 1.892 44.088 42.059 0.228 0.000 1.249 164 L HN 0.696 nan 8.230 nan 0.000 0.431 165 A N 2.964 126.058 122.820 0.456 0.000 2.479 165 A HA 0.874 5.194 4.320 0.000 0.000 0.296 165 A C -1.824 175.800 177.584 0.067 0.000 1.121 165 A CA -0.493 51.691 52.037 0.245 0.000 0.743 165 A CB 1.990 21.005 19.000 0.024 0.000 1.323 165 A HN 0.489 nan 8.150 nan 0.000 0.415 166 L N 0.967 122.052 121.223 -0.231 0.000 2.438 166 L HA 0.685 5.026 4.340 0.000 0.000 0.270 166 L C -1.546 175.090 176.870 -0.391 0.000 0.972 166 L CA -0.156 54.439 54.840 -0.409 0.000 0.831 166 L CB 1.378 42.869 42.059 -0.947 0.000 1.273 166 L HN 0.600 nan 8.230 nan 0.000 0.405 167 I N 6.356 126.749 120.570 -0.295 0.000 2.362 167 I HA 0.439 4.609 4.170 0.000 0.000 0.289 167 I C -0.596 175.338 176.117 -0.305 0.000 0.994 167 I CA -0.434 60.691 61.300 -0.292 0.000 1.158 167 I CB 1.439 39.333 38.000 -0.177 0.000 1.315 167 I HN 0.512 nan 8.210 nan 0.000 0.451 168 I N 5.957 126.288 120.570 -0.399 0.000 2.433 168 I HA 0.397 4.567 4.170 0.000 0.000 0.292 168 I C -0.692 175.336 176.117 -0.147 0.000 1.001 168 I CA -0.553 60.595 61.300 -0.255 0.000 1.119 168 I CB 2.152 39.996 38.000 -0.260 0.000 1.289 168 I HN 0.531 nan 8.210 nan 0.000 0.438 169 C N 5.932 125.175 119.300 -0.095 0.000 2.516 169 C HA 0.479 4.939 4.460 0.000 0.000 0.338 169 C C -1.031 173.906 174.990 -0.087 0.000 1.132 169 C CA -0.573 58.407 59.018 -0.064 0.000 1.310 169 C CB 0.645 28.344 27.740 -0.068 0.000 1.898 169 C HN 0.707 nan 8.230 nan 0.000 0.452 170 N N 3.534 122.178 118.700 -0.093 0.000 2.469 170 N HA 0.266 5.007 4.740 0.000 0.000 0.253 170 N C 0.460 175.842 175.510 -0.213 0.000 0.970 170 N CA -0.078 52.805 53.050 -0.279 0.000 0.940 170 N CB 1.762 39.930 38.487 -0.531 0.000 1.128 170 N HN 0.902 nan 8.380 nan 0.000 0.503 171 E N 1.496 121.594 120.200 -0.172 0.000 2.206 171 E HA 0.046 4.396 4.350 0.000 0.000 0.195 171 E C -0.555 176.063 176.600 0.030 0.000 0.935 171 E CA 0.368 56.756 56.400 -0.020 0.000 0.875 171 E CB 0.375 30.068 29.700 -0.011 0.000 0.841 171 E HN 0.398 nan 8.360 nan 0.000 0.477 172 E N 0.164 120.314 120.200 -0.084 0.000 2.200 172 E HA 0.289 4.639 4.350 0.000 0.000 0.283 172 E C -1.336 175.208 176.600 -0.093 0.000 1.015 172 E CA -0.174 56.226 56.400 -0.001 0.000 0.819 172 E CB 0.806 30.498 29.700 -0.013 0.000 1.081 172 E HN 0.036 nan 8.360 nan 0.000 0.397 173 F N 1.030 121.016 119.950 0.060 0.000 2.557 173 F HA 0.262 4.789 4.527 0.000 0.000 0.336 173 F C 1.195 177.030 175.800 0.058 0.000 1.058 173 F CA -0.592 57.455 58.000 0.078 0.000 0.988 173 F CB 1.454 40.532 39.000 0.130 0.000 1.275 173 F HN 0.400 nan 8.300 nan 0.000 0.488 174 D N -0.663 119.897 120.400 0.267 0.000 2.249 174 D HA 0.001 4.642 4.640 0.000 0.000 0.205 174 D C 1.267 177.635 176.300 0.113 0.000 0.962 174 D CA 1.053 55.138 54.000 0.142 0.000 0.860 174 D CB 0.294 41.156 40.800 0.103 0.000 0.955 174 D HN 0.378 nan 8.370 nan 0.000 0.505 175 S N -0.450 115.321 115.700 0.119 0.000 2.930 175 S HA 0.196 4.666 4.470 0.000 0.000 0.253 175 S C 0.993 175.610 174.600 0.029 0.000 1.083 175 S CA -0.487 57.742 58.200 0.049 0.000 0.836 175 S CB 0.951 64.153 63.200 0.005 0.000 0.814 175 S HN 0.244 nan 8.310 nan 0.000 0.467 176 I N 2.271 122.855 120.570 0.023 0.000 2.532 176 I HA 0.507 4.678 4.170 0.000 0.000 0.292 176 I C -2.802 173.326 176.117 0.018 0.000 1.014 176 I CA -2.408 58.855 61.300 -0.062 0.000 1.340 176 I CB 0.809 38.677 38.000 -0.220 0.000 1.422 176 I HN -0.093 nan 8.210 nan 0.000 0.528 177 P HA 0.082 nan 4.420 nan 0.000 0.271 177 P C -0.605 176.814 177.300 0.198 0.000 1.216 177 P CA -0.311 62.847 63.100 0.096 0.000 0.771 177 P CB 0.719 32.451 31.700 0.054 0.000 0.864 178 R N 3.502 124.116 120.500 0.190 0.000 2.523 178 R HA -0.063 4.278 4.340 0.000 0.000 0.281 178 R C 0.247 176.641 176.300 0.157 0.000 0.969 178 R CA 0.215 56.440 56.100 0.209 0.000 1.093 178 R CB 0.124 30.503 30.300 0.133 0.000 0.917 178 R HN 0.421 nan 8.270 nan 0.000 0.408 179 R N 3.332 123.923 120.500 0.151 0.000 3.688 179 R HA 0.043 4.383 4.340 0.000 0.000 0.194 179 R C -0.222 176.102 176.300 0.041 0.000 1.677 179 R CA 0.006 56.136 56.100 0.050 0.000 1.351 179 R CB 0.137 30.431 30.300 -0.010 0.000 1.338 179 R HN 0.541 nan 8.270 nan 0.000 0.731 180 T N 0.717 115.298 114.554 0.045 0.000 2.908 180 T HA 0.139 4.490 4.350 0.000 0.000 0.301 180 T C 1.467 176.178 174.700 0.018 0.000 1.019 180 T CA 1.344 63.462 62.100 0.030 0.000 1.152 180 T CB 1.032 69.919 68.868 0.031 0.000 0.966 180 T HN 0.859 nan 8.240 nan 0.000 0.540 181 G N 1.890 110.697 108.800 0.011 0.000 2.253 181 G HA2 -0.192 3.768 3.960 0.000 0.000 0.209 181 G HA3 -0.192 3.768 3.960 0.000 0.000 0.209 181 G C 1.223 176.122 174.900 -0.001 0.000 0.997 181 G CA 0.218 45.321 45.100 0.005 0.000 0.640 181 G HN 0.978 nan 8.290 nan 0.000 0.496 182 A N 0.577 123.396 122.820 -0.001 0.000 1.940 182 A HA 0.103 4.423 4.320 0.000 0.000 0.219 182 A C 1.894 179.469 177.584 -0.014 0.000 1.176 182 A CA 2.537 54.569 52.037 -0.009 0.000 0.631 182 A CB -0.425 18.570 19.000 -0.008 0.000 0.814 182 A HN 0.743 nan 8.150 nan 0.000 0.446 183 E N -0.146 120.047 120.200 -0.012 0.000 2.070 183 E HA -0.167 4.183 4.350 0.000 0.000 0.197 183 E C 1.830 178.420 176.600 -0.016 0.000 1.004 183 E CA 1.727 58.118 56.400 -0.015 0.000 0.805 183 E CB -0.360 29.333 29.700 -0.011 0.000 0.744 183 E HN 0.306 nan 8.360 nan 0.000 0.451 184 V N 1.420 121.327 119.914 -0.012 0.000 2.332 184 V HA -0.291 3.829 4.120 0.000 0.000 0.248 184 V C 1.771 177.855 176.094 -0.016 0.000 1.055 184 V CA 2.160 64.452 62.300 -0.012 0.000 1.038 184 V CB -0.653 31.166 31.823 -0.007 0.000 0.651 184 V HN 0.315 nan 8.190 nan 0.000 0.450 185 D N 0.209 120.599 120.400 -0.016 0.000 2.084 185 D HA -0.139 4.501 4.640 0.000 0.000 0.194 185 D C 2.109 178.390 176.300 -0.030 0.000 0.990 185 D CA 1.550 55.537 54.000 -0.020 0.000 0.826 185 D CB -0.297 40.493 40.800 -0.017 0.000 0.971 185 D HN 0.407 nan 8.370 nan 0.000 0.453 186 I N 1.052 121.602 120.570 -0.034 0.000 2.127 186 I HA -0.271 3.899 4.170 0.000 0.000 0.241 186 I C 2.348 178.441 176.117 -0.040 0.000 1.075 186 I CA 1.307 62.581 61.300 -0.043 0.000 1.334 186 I CB -0.639 37.336 38.000 -0.043 0.000 1.040 186 I HN -0.014 nan 8.210 nan 0.000 0.405 187 T N 0.539 115.075 114.554 -0.031 0.000 2.759 187 T HA -0.128 4.223 4.350 0.000 0.000 0.269 187 T C 1.883 176.565 174.700 -0.030 0.000 1.042 187 T CA 1.442 63.525 62.100 -0.028 0.000 1.140 187 T CB -0.741 68.114 68.868 -0.021 0.000 0.864 187 T HN 0.617 nan 8.240 nan 0.000 0.455 188 G N 1.554 110.336 108.800 -0.030 0.000 2.434 188 G HA2 -0.155 3.805 3.960 0.000 0.000 0.214 188 G HA3 -0.155 3.805 3.960 0.000 0.000 0.214 188 G C 1.530 176.403 174.900 -0.045 0.000 1.202 188 G CA 0.603 45.684 45.100 -0.032 0.000 0.788 188 G HN 0.273 nan 8.290 nan 0.000 0.539 189 M N 0.877 120.445 119.600 -0.053 0.000 2.175 189 M HA -0.028 4.453 4.480 0.000 0.000 0.264 189 M C 2.725 178.973 176.300 -0.086 0.000 1.063 189 M CA 1.323 56.577 55.300 -0.077 0.000 1.119 189 M CB -1.619 30.935 32.600 -0.077 0.000 1.377 189 M HN 0.171 nan 8.290 nan 0.000 0.415 190 T N 0.855 115.369 114.554 -0.068 0.000 2.635 190 T HA -0.198 4.153 4.350 0.000 0.000 0.267 190 T C 1.802 176.473 174.700 -0.048 0.000 1.040 190 T CA 1.570 63.636 62.100 -0.058 0.000 1.156 190 T CB -0.189 68.654 68.868 -0.043 0.000 0.863 190 T HN 0.155 nan 8.240 nan 0.000 0.430 191 M N 0.463 120.038 119.600 -0.042 0.000 2.175 191 M HA 0.112 4.592 4.480 0.000 0.000 0.264 191 M C 1.942 178.218 176.300 -0.040 0.000 1.063 191 M CA 0.915 56.196 55.300 -0.033 0.000 1.119 191 M CB -0.798 31.785 32.600 -0.028 0.000 1.377 191 M HN 0.195 nan 8.290 nan 0.000 0.415 192 L N -0.448 120.739 121.223 -0.060 0.000 1.976 192 L HA -0.164 4.176 4.340 0.000 0.000 0.209 192 L C 2.064 178.874 176.870 -0.099 0.000 1.071 192 L CA 1.844 56.637 54.840 -0.078 0.000 0.746 192 L CB -0.785 41.213 42.059 -0.102 0.000 0.890 192 L HN 0.298 nan 8.230 nan 0.000 0.432 193 L N -0.785 120.348 121.223 -0.150 0.000 2.012 193 L HA -0.286 4.054 4.340 0.000 0.000 0.210 193 L C 2.693 179.600 176.870 0.062 0.000 1.073 193 L CA 1.807 56.542 54.840 -0.175 0.000 0.748 193 L CB -0.742 41.159 42.059 -0.265 0.000 0.891 193 L HN 0.472 nan 8.230 nan 0.000 0.431 194 Q N 0.340 120.159 119.800 0.032 0.000 1.998 194 Q HA -0.294 4.046 4.340 0.000 0.000 0.209 194 Q C 2.119 178.135 176.000 0.027 0.000 1.002 194 Q CA 2.236 58.065 55.803 0.043 0.000 0.858 194 Q CB -0.155 28.590 28.738 0.010 0.000 0.932 194 Q HN 0.440 nan 8.270 nan 0.000 0.416 195 N N -0.119 118.583 118.700 0.003 0.000 2.111 195 N HA -0.232 4.508 4.740 0.000 0.000 0.197 195 N C 1.680 177.195 175.510 0.010 0.000 1.011 195 N CA 1.558 54.606 53.050 -0.002 0.000 0.880 195 N CB -0.247 38.232 38.487 -0.013 0.000 1.031 195 N HN 0.323 nan 8.380 nan 0.000 0.444 196 L N -0.613 120.632 121.223 0.037 0.000 2.552 196 L HA 0.023 4.363 4.340 0.000 0.000 0.227 196 L C 1.352 178.252 176.870 0.050 0.000 1.146 196 L CA 0.542 55.429 54.840 0.079 0.000 0.858 196 L CB 0.057 42.177 42.059 0.102 0.000 0.969 196 L HN 0.333 nan 8.230 nan 0.000 0.451 197 G N -1.987 106.803 108.800 -0.015 0.000 2.173 197 G HA2 -0.199 3.761 3.960 0.000 0.000 0.142 197 G HA3 -0.199 3.761 3.960 0.000 0.000 0.142 197 G C -0.345 174.333 174.900 -0.370 0.000 1.019 197 G CA -0.782 44.193 45.100 -0.208 0.000 0.699 197 G HN 0.121 nan 8.290 nan 0.000 0.495 198 Y N 1.314 121.601 120.300 -0.022 0.000 2.457 198 Y HA 0.693 5.244 4.550 0.000 0.000 0.333 198 Y C 0.790 176.691 175.900 0.002 0.000 1.119 198 Y CA -0.645 57.460 58.100 0.007 0.000 1.143 198 Y CB 1.974 40.437 38.460 0.004 0.000 1.230 198 Y HN 0.096 nan 8.280 nan 0.000 0.469 199 S N 1.359 117.140 115.700 0.135 0.000 2.525 199 S HA 0.531 5.001 4.470 0.000 0.000 0.278 199 S C -0.757 173.925 174.600 0.137 0.000 1.234 199 S CA -0.833 57.425 58.200 0.097 0.000 1.058 199 S CB 1.021 64.254 63.200 0.054 0.000 0.983 199 S HN 0.348 nan 8.310 nan 0.000 0.495 200 V N 3.128 123.092 119.914 0.083 0.000 2.334 200 V HA 0.257 4.378 4.120 0.000 0.000 0.281 200 V C -0.523 175.593 176.094 0.037 0.000 1.016 200 V CA -0.879 61.455 62.300 0.057 0.000 0.832 200 V CB 1.103 32.935 31.823 0.014 0.000 0.999 200 V HN 0.751 nan 8.190 nan 0.000 0.439 201 D N 3.406 123.836 120.400 0.050 0.000 2.351 201 D HA 0.388 5.028 4.640 0.000 0.000 0.251 201 D C -0.284 175.989 176.300 -0.046 0.000 1.137 201 D CA 0.201 54.211 54.000 0.017 0.000 0.879 201 D CB 1.645 42.474 40.800 0.049 0.000 1.181 201 D HN 0.314 nan 8.370 nan 0.000 0.448 202 V N 4.264 124.150 119.914 -0.047 0.000 2.398 202 V HA 0.361 4.482 4.120 0.000 0.000 0.286 202 V C 0.073 176.126 176.094 -0.068 0.000 1.026 202 V CA -0.647 61.610 62.300 -0.072 0.000 0.868 202 V CB 1.254 33.043 31.823 -0.057 0.000 0.982 202 V HN 0.353 nan 8.190 nan 0.000 0.443 203 K N 4.404 124.749 120.400 -0.090 0.000 2.316 203 K HA 0.675 4.995 4.320 0.000 0.000 0.251 203 K C -0.875 175.676 176.600 -0.081 0.000 0.934 203 K CA -0.713 55.531 56.287 -0.072 0.000 0.802 203 K CB 2.850 35.309 32.500 -0.069 0.000 1.171 203 K HN 0.632 nan 8.250 nan 0.000 0.426 204 K N 1.202 121.560 120.400 -0.071 0.000 2.395 204 K HA 0.389 4.709 4.320 0.000 0.000 0.247 204 K C -0.546 175.997 176.600 -0.096 0.000 0.973 204 K CA -1.073 55.164 56.287 -0.084 0.000 0.828 204 K CB 1.134 33.589 32.500 -0.076 0.000 1.272 204 K HN 0.445 nan 8.250 nan 0.000 0.439 205 N N 1.260 119.874 118.700 -0.144 0.000 2.667 205 N HA -0.198 4.542 4.740 0.000 0.000 0.263 205 N C -0.804 174.624 175.510 -0.135 0.000 1.038 205 N CA 0.834 53.767 53.050 -0.195 0.000 0.749 205 N CB -1.264 37.124 38.487 -0.164 0.000 0.892 205 N HN 0.491 nan 8.380 nan 0.000 0.546 206 L N -0.798 120.358 121.223 -0.111 0.000 2.585 206 L HA 0.608 4.948 4.340 0.000 0.000 0.260 206 L C 1.037 177.888 176.870 -0.032 0.000 1.085 206 L CA -0.661 54.148 54.840 -0.051 0.000 0.913 206 L CB 1.106 43.152 42.059 -0.021 0.000 1.638 206 L HN 0.022 nan 8.230 nan 0.000 0.531 207 T N -1.074 113.485 114.554 0.008 0.000 2.906 207 T HA 0.387 4.737 4.350 0.000 0.000 0.295 207 T C 0.676 175.404 174.700 0.047 0.000 1.061 207 T CA 0.073 62.193 62.100 0.034 0.000 1.000 207 T CB 1.944 70.831 68.868 0.032 0.000 1.103 207 T HN 0.646 nan 8.240 nan 0.000 0.486 208 A N 1.777 124.631 122.820 0.057 0.000 1.940 208 A HA -0.170 4.151 4.320 0.000 0.000 0.221 208 A C 2.269 179.880 177.584 0.044 0.000 1.190 208 A CA 2.869 54.934 52.037 0.048 0.000 0.647 208 A CB -1.098 17.926 19.000 0.041 0.000 0.821 208 A HN 0.801 nan 8.150 nan 0.000 0.457 209 S N 0.402 116.127 115.700 0.042 0.000 2.355 209 S HA -0.146 4.324 4.470 0.000 0.000 0.222 209 S C 1.532 176.156 174.600 0.040 0.000 1.031 209 S CA 1.183 59.406 58.200 0.039 0.000 0.993 209 S CB -0.567 62.654 63.200 0.036 0.000 0.859 209 S HN 0.633 nan 8.310 nan 0.000 0.453 210 D N 1.891 122.313 120.400 0.035 0.000 2.104 210 D HA -0.081 4.559 4.640 0.000 0.000 0.194 210 D C 1.945 178.270 176.300 0.040 0.000 0.994 210 D CA 1.151 55.170 54.000 0.031 0.000 0.830 210 D CB -0.415 40.396 40.800 0.018 0.000 0.959 210 D HN 0.360 nan 8.370 nan 0.000 0.452 211 M N 0.436 120.067 119.600 0.051 0.000 2.080 211 M HA -0.163 4.317 4.480 0.000 0.000 0.260 211 M C 2.344 178.693 176.300 0.083 0.000 1.068 211 M CA 1.502 56.850 55.300 0.080 0.000 1.109 211 M CB -0.541 32.127 32.600 0.114 0.000 1.342 211 M HN -0.029 nan 8.290 nan 0.000 0.405 212 T N 0.103 114.696 114.554 0.066 0.000 2.652 212 T HA -0.159 4.191 4.350 0.000 0.000 0.267 212 T C 1.766 176.503 174.700 0.062 0.000 1.039 212 T CA 2.068 64.204 62.100 0.060 0.000 1.153 212 T CB -0.496 68.400 68.868 0.046 0.000 0.863 212 T HN 0.434 nan 8.240 nan 0.000 0.428 213 T N 2.105 116.693 114.554 0.058 0.000 2.652 213 T HA -0.124 4.226 4.350 0.000 0.000 0.267 213 T C 1.994 176.738 174.700 0.073 0.000 1.039 213 T CA 1.109 63.246 62.100 0.062 0.000 1.153 213 T CB -0.322 68.577 68.868 0.051 0.000 0.863 213 T HN 0.325 nan 8.240 nan 0.000 0.428 214 E N 1.017 121.257 120.200 0.066 0.000 2.097 214 E HA -0.093 4.257 4.350 0.000 0.000 0.196 214 E C 2.295 178.961 176.600 0.110 0.000 1.000 214 E CA 0.900 57.345 56.400 0.074 0.000 0.804 214 E CB -0.549 29.172 29.700 0.035 0.000 0.740 214 E HN 0.475 nan 8.360 nan 0.000 0.454 215 L N 0.750 122.031 121.223 0.098 0.000 2.046 215 L HA -0.178 4.162 4.340 0.000 0.000 0.208 215 L C 2.403 179.347 176.870 0.123 0.000 1.077 215 L CA 1.223 56.136 54.840 0.123 0.000 0.747 215 L CB -0.327 41.793 42.059 0.102 0.000 0.896 215 L HN 0.105 nan 8.230 nan 0.000 0.432 216 E N -0.111 120.131 120.200 0.071 0.000 2.150 216 E HA -0.191 4.159 4.350 0.000 0.000 0.193 216 E C 2.244 178.850 176.600 0.009 0.000 0.985 216 E CA 1.003 57.406 56.400 0.004 0.000 0.814 216 E CB -0.058 29.670 29.700 0.047 0.000 0.752 216 E HN 0.509 nan 8.360 nan 0.000 0.466 217 A N 1.063 123.952 122.820 0.116 0.000 1.873 217 A HA -0.166 4.154 4.320 0.000 0.000 0.215 217 A C 1.934 179.608 177.584 0.149 0.000 1.186 217 A CA 0.854 52.983 52.037 0.153 0.000 0.616 217 A CB -0.734 18.348 19.000 0.136 0.000 0.823 217 A HN 0.274 nan 8.150 nan 0.000 0.442 218 F N 1.142 121.113 119.950 0.035 0.000 2.120 218 F HA -0.174 4.353 4.527 0.000 0.000 0.300 218 F C 2.549 178.429 175.800 0.134 0.000 1.095 218 F CA 1.155 59.203 58.000 0.081 0.000 1.249 218 F CB -0.395 38.646 39.000 0.068 0.000 0.995 218 F HN 0.251 nan 8.300 nan 0.000 0.480 219 A N -1.119 121.746 122.820 0.074 0.000 2.032 219 A HA -0.259 4.061 4.320 0.000 0.000 0.221 219 A C 1.647 179.149 177.584 -0.136 0.000 1.165 219 A CA 2.115 54.087 52.037 -0.109 0.000 0.645 219 A CB -1.249 17.583 19.000 -0.280 0.000 0.807 219 A HN 0.697 nan 8.150 nan 0.000 0.453 220 H N -1.435 117.657 119.070 0.036 0.000 2.551 220 H HA 0.167 4.723 4.556 0.000 0.000 0.271 220 H C 0.138 175.425 175.328 -0.068 0.000 0.984 220 H CA -0.700 55.348 56.048 -0.000 0.000 1.164 220 H CB 0.325 30.091 29.762 0.006 0.000 1.437 220 H HN 0.161 nan 8.280 nan 0.000 0.550 221 R N 2.514 122.957 120.500 -0.095 0.000 2.484 221 R HA -0.029 4.312 4.340 0.000 0.000 0.293 221 R C -1.650 174.504 176.300 -0.245 0.000 1.023 221 R CA -1.121 54.825 56.100 -0.256 0.000 1.037 221 R CB 0.254 30.210 30.300 -0.573 0.000 0.951 221 R HN 0.339 nan 8.270 nan 0.000 0.418 222 P HA -0.155 nan 4.420 nan 0.000 0.218 222 P C 0.356 177.577 177.300 -0.133 0.000 1.148 222 P CA 1.232 64.274 63.100 -0.097 0.000 0.822 222 P CB 0.373 32.031 31.700 -0.069 0.000 0.784 223 E N -1.027 119.044 120.200 -0.216 0.000 2.160 223 E HA -0.217 4.133 4.350 0.000 0.000 0.195 223 E C 2.117 178.630 176.600 -0.147 0.000 0.991 223 E CA 0.961 57.249 56.400 -0.188 0.000 0.810 223 E CB -0.709 28.860 29.700 -0.217 0.000 0.742 223 E HN 0.409 nan 8.360 nan 0.000 0.466 224 H N 0.809 119.811 119.070 -0.113 0.000 2.357 224 H HA -0.118 4.438 4.556 0.000 0.000 0.296 224 H C 1.841 177.135 175.328 -0.056 0.000 1.108 224 H CA 1.291 57.279 56.048 -0.100 0.000 1.273 224 H CB -0.132 29.546 29.762 -0.140 0.000 1.367 224 H HN 0.136 nan 8.280 nan 0.000 0.498 225 K N -0.010 120.429 120.400 0.065 0.000 2.173 225 K HA -0.107 4.213 4.320 0.000 0.000 0.207 225 K C 1.118 177.730 176.600 0.020 0.000 1.046 225 K CA 1.814 58.121 56.287 0.033 0.000 0.929 225 K CB 0.018 32.525 32.500 0.011 0.000 0.720 225 K HN 0.397 nan 8.250 nan 0.000 0.453 226 T N -1.762 112.796 114.554 0.007 0.000 3.243 226 T HA 0.167 4.517 4.350 0.000 0.000 0.264 226 T C 0.140 174.844 174.700 0.006 0.000 1.000 226 T CA -0.528 61.572 62.100 0.000 0.000 0.901 226 T CB 0.644 69.503 68.868 -0.016 0.000 1.083 226 T HN -0.110 nan 8.240 nan 0.000 0.559 227 S N 1.537 117.257 115.700 0.034 0.000 2.681 227 S HA 0.463 4.933 4.470 0.000 0.000 0.299 227 S C 0.077 174.701 174.600 0.040 0.000 1.113 227 S CA -0.631 57.596 58.200 0.046 0.000 1.013 227 S CB 1.227 64.500 63.200 0.122 0.000 1.076 227 S HN 0.463 nan 8.310 nan 0.000 0.534 228 D N 0.074 120.497 120.400 0.038 0.000 2.433 228 D HA 0.220 4.860 4.640 0.000 0.000 0.211 228 D C 0.340 176.657 176.300 0.028 0.000 1.114 228 D CA -0.001 54.020 54.000 0.035 0.000 0.837 228 D CB 0.045 40.869 40.800 0.040 0.000 0.984 228 D HN 0.392 nan 8.370 nan 0.000 0.505 229 S N -2.188 113.562 115.700 0.084 0.000 2.727 229 S HA 0.718 5.188 4.470 0.000 0.000 0.278 229 S C -0.747 173.955 174.600 0.170 0.000 1.186 229 S CA -0.709 57.531 58.200 0.067 0.000 0.836 229 S CB 2.229 65.511 63.200 0.138 0.000 1.186 229 S HN 0.025 nan 8.310 nan 0.000 0.499 230 T N -0.367 114.230 114.554 0.072 0.000 2.792 230 T HA 0.709 5.059 4.350 0.000 0.000 0.303 230 T C -2.279 172.363 174.700 -0.097 0.000 1.310 230 T CA -0.497 61.717 62.100 0.190 0.000 1.007 230 T CB 1.034 70.012 68.868 0.184 0.000 1.335 230 T HN 0.488 nan 8.240 nan 0.000 0.504 231 F N 2.120 121.974 119.950 -0.160 0.000 2.507 231 F HA 0.673 5.200 4.527 0.000 0.000 0.328 231 F C -0.763 174.898 175.800 -0.233 0.000 1.136 231 F CA -0.687 57.159 58.000 -0.257 0.000 0.930 231 F CB 1.576 40.303 39.000 -0.455 0.000 1.166 231 F HN 0.297 nan 8.300 nan 0.000 0.436 232 L N 4.385 125.552 121.223 -0.093 0.000 2.334 232 L HA 0.805 5.145 4.340 0.000 0.000 0.276 232 L C -0.764 175.984 176.870 -0.203 0.000 1.014 232 L CA -0.805 53.883 54.840 -0.252 0.000 0.815 232 L CB 1.839 43.738 42.059 -0.266 0.000 1.268 232 L HN 0.240 nan 8.230 nan 0.000 0.428 233 V N 2.427 122.120 119.914 -0.367 0.000 2.531 233 V HA 0.514 4.634 4.120 0.000 0.000 0.301 233 V C -0.854 174.975 176.094 -0.443 0.000 1.034 233 V CA -0.510 61.658 62.300 -0.220 0.000 0.865 233 V CB 1.593 33.335 31.823 -0.136 0.000 0.995 233 V HN 0.389 nan 8.190 nan 0.000 0.424 234 F N 4.244 124.166 119.950 -0.046 0.000 2.495 234 F HA 0.772 5.299 4.527 0.000 0.000 0.327 234 F C 0.123 175.910 175.800 -0.022 0.000 1.103 234 F CA -0.661 57.316 58.000 -0.039 0.000 0.949 234 F CB 2.043 41.026 39.000 -0.028 0.000 1.142 234 F HN 0.237 nan 8.300 nan 0.000 0.457 235 M N 3.181 122.855 119.600 0.123 0.000 2.213 235 M HA 0.551 5.032 4.480 0.000 0.000 0.286 235 M C -0.610 175.746 176.300 0.093 0.000 1.008 235 M CA -0.277 55.069 55.300 0.078 0.000 0.937 235 M CB 2.260 34.872 32.600 0.019 0.000 1.600 235 M HN 0.627 nan 8.290 nan 0.000 0.450 236 S N 0.104 115.865 115.700 0.102 0.000 2.636 236 S HA 0.443 4.913 4.470 0.000 0.000 0.266 236 S C -1.344 173.303 174.600 0.078 0.000 1.147 236 S CA -0.843 57.453 58.200 0.161 0.000 0.815 236 S CB 1.134 64.484 63.200 0.249 0.000 1.119 236 S HN 0.751 nan 8.310 nan 0.000 0.470 237 H N 0.328 119.488 119.070 0.150 0.000 2.929 237 H HA 0.452 5.009 4.556 0.000 0.000 0.358 237 H C 0.699 176.013 175.328 -0.023 0.000 1.111 237 H CA 1.390 57.409 56.048 -0.049 0.000 1.409 237 H CB 0.465 30.047 29.762 -0.300 0.000 1.373 237 H HN 0.841 nan 8.280 nan 0.000 0.610 238 G N 0.472 109.328 108.800 0.094 0.000 2.690 238 G HA2 0.548 4.508 3.960 0.000 0.000 0.291 238 G HA3 0.548 4.508 3.960 0.000 0.000 0.291 238 G C -0.776 174.108 174.900 -0.028 0.000 1.403 238 G CA -0.601 44.502 45.100 0.006 0.000 0.864 238 G HN 0.644 nan 8.290 nan 0.000 0.480 239 I N -2.624 117.908 120.570 -0.063 0.000 3.445 239 I HA 0.746 4.916 4.170 0.000 0.000 0.303 239 I C 1.417 177.509 176.117 -0.041 0.000 1.129 239 I CA -1.360 59.912 61.300 -0.047 0.000 0.989 239 I CB 1.875 39.844 38.000 -0.052 0.000 1.314 239 I HN 0.487 nan 8.210 nan 0.000 0.488 240 R N 0.765 121.247 120.500 -0.030 0.000 2.152 240 R HA -0.082 4.258 4.340 0.000 0.000 0.232 240 R C 1.772 178.051 176.300 -0.035 0.000 1.117 240 R CA 1.951 58.033 56.100 -0.029 0.000 0.981 240 R CB -0.391 29.896 30.300 -0.022 0.000 0.870 240 R HN 0.825 nan 8.270 nan 0.000 0.451 241 E N -1.264 118.914 120.200 -0.037 0.000 2.152 241 E HA 0.047 4.398 4.350 0.000 0.000 0.192 241 E C 0.326 176.894 176.600 -0.053 0.000 0.983 241 E CA 0.851 57.227 56.400 -0.039 0.000 0.818 241 E CB 0.198 29.881 29.700 -0.028 0.000 0.758 241 E HN 0.446 nan 8.360 nan 0.000 0.467 242 G N -0.455 108.306 108.800 -0.066 0.000 2.360 242 G HA2 0.142 4.102 3.960 0.000 0.000 0.276 242 G HA3 0.142 4.102 3.960 0.000 0.000 0.276 242 G C -1.232 173.618 174.900 -0.083 0.000 1.256 242 G CA -0.768 44.286 45.100 -0.077 0.000 0.890 242 G HN 0.057 nan 8.290 nan 0.000 0.486 243 I N 0.541 121.059 120.570 -0.086 0.000 2.519 243 I HA 0.310 4.480 4.170 0.000 0.000 0.287 243 I C 0.328 176.420 176.117 -0.041 0.000 1.047 243 I CA -0.486 60.784 61.300 -0.050 0.000 1.381 243 I CB 1.156 39.122 38.000 -0.056 0.000 1.417 243 I HN 0.363 nan 8.210 nan 0.000 0.540 244 C N 5.320 124.622 119.300 0.002 0.000 2.499 244 C HA 0.447 4.907 4.460 0.000 0.000 0.386 244 C C 1.151 176.274 174.990 0.222 0.000 1.293 244 C CA -0.580 58.451 59.018 0.021 0.000 1.884 244 C CB -0.428 27.321 27.740 0.015 0.000 2.509 244 C HN 0.941 nan 8.230 nan 0.000 0.566 245 G N 2.522 111.425 108.800 0.172 0.000 2.599 245 G HA2 0.303 4.263 3.960 0.000 0.000 0.264 245 G HA3 0.303 4.263 3.960 0.000 0.000 0.264 245 G C 0.874 175.929 174.900 0.257 0.000 1.200 245 G CA -0.475 44.725 45.100 0.167 0.000 0.896 245 G HN 0.914 nan 8.290 nan 0.000 0.536 246 K N -0.549 119.882 120.400 0.052 0.000 2.097 246 K HA -0.096 4.225 4.320 0.000 0.000 0.206 246 K C 1.737 178.488 176.600 0.252 0.000 1.049 246 K CA 1.444 57.728 56.287 -0.005 0.000 0.933 246 K CB -0.050 32.346 32.500 -0.172 0.000 0.717 246 K HN 0.276 nan 8.250 nan 0.000 0.442 247 K N 1.947 122.455 120.400 0.180 0.000 2.551 247 K HA -0.041 4.279 4.320 0.000 0.000 0.192 247 K C -0.145 176.573 176.600 0.196 0.000 1.027 247 K CA -0.036 56.345 56.287 0.157 0.000 1.059 247 K CB -0.582 31.976 32.500 0.096 0.000 0.831 247 K HN 0.370 nan 8.250 nan 0.000 0.508 248 H N 0.395 119.573 119.070 0.180 0.000 2.928 248 H HA 0.063 4.619 4.556 0.000 0.000 0.338 248 H C -0.474 174.895 175.328 0.069 0.000 1.047 248 H CA 0.895 57.012 56.048 0.116 0.000 1.435 248 H CB 0.653 30.491 29.762 0.127 0.000 1.428 248 H HN 0.396 nan 8.280 nan 0.000 0.590 249 S N 2.619 118.020 115.700 -0.498 0.000 2.667 249 S HA 0.160 4.630 4.470 0.000 0.000 0.292 249 S C 0.729 174.943 174.600 -0.642 0.000 1.126 249 S CA -0.940 57.007 58.200 -0.422 0.000 0.881 249 S CB 1.889 64.984 63.200 -0.175 0.000 1.132 249 S HN 0.802 nan 8.310 nan 0.000 0.492 250 E N 0.434 120.426 120.200 -0.347 0.000 2.265 250 E HA -0.149 4.201 4.350 0.000 0.000 0.196 250 E C 1.594 178.109 176.600 -0.143 0.000 0.996 250 E CA 1.320 57.588 56.400 -0.221 0.000 0.832 250 E CB -0.006 29.624 29.700 -0.116 0.000 0.756 250 E HN 0.683 nan 8.360 nan 0.000 0.491 251 Q N -0.552 119.168 119.800 -0.132 0.000 2.402 251 Q HA 0.125 4.465 4.340 0.000 0.000 0.231 251 Q C 0.697 176.670 176.000 -0.045 0.000 0.888 251 Q CA 0.271 56.034 55.803 -0.067 0.000 0.938 251 Q CB 0.691 29.398 28.738 -0.051 0.000 1.086 251 Q HN 0.001 nan 8.270 nan 0.000 0.543 252 V N 4.035 123.913 119.914 -0.059 0.000 2.448 252 V HA 0.431 4.551 4.120 0.000 0.000 0.295 252 V C -2.564 173.537 176.094 0.013 0.000 1.025 252 V CA -2.097 60.197 62.300 -0.010 0.000 0.859 252 V CB 2.309 34.133 31.823 0.001 0.000 0.988 252 V HN 0.092 nan 8.190 nan 0.000 0.431 253 P HA 0.403 nan 4.420 nan 0.000 0.288 253 P C -1.307 176.148 177.300 0.257 0.000 1.267 253 P CA -0.465 62.808 63.100 0.288 0.000 0.815 253 P CB 0.947 32.771 31.700 0.207 0.000 0.989 254 D N 2.993 123.618 120.400 0.375 0.000 2.432 254 D HA 0.300 4.940 4.640 0.000 0.000 0.265 254 D C -0.999 175.339 176.300 0.064 0.000 1.160 254 D CA -0.141 53.967 54.000 0.180 0.000 0.911 254 D CB 0.024 40.949 40.800 0.208 0.000 1.052 254 D HN 0.041 nan 8.370 nan 0.000 0.508 255 I N 3.094 123.677 120.570 0.022 0.000 2.404 255 I HA 0.332 4.502 4.170 0.000 0.000 0.293 255 I C -0.265 175.839 176.117 -0.022 0.000 0.992 255 I CA -1.036 60.239 61.300 -0.043 0.000 1.149 255 I CB 1.462 39.435 38.000 -0.045 0.000 1.315 255 I HN 0.260 nan 8.210 nan 0.000 0.446 256 L N 6.233 127.432 121.223 -0.039 0.000 2.272 256 L HA 0.380 4.720 4.340 0.000 0.000 0.289 256 L C 0.132 176.955 176.870 -0.078 0.000 1.032 256 L CA -0.319 54.491 54.840 -0.050 0.000 0.810 256 L CB 1.153 43.174 42.059 -0.064 0.000 1.205 256 L HN 0.555 nan 8.230 nan 0.000 0.422 257 Q N 2.753 122.519 119.800 -0.057 0.000 2.271 257 Q HA 0.081 4.421 4.340 0.000 0.000 0.273 257 Q C 1.094 177.053 176.000 -0.069 0.000 1.051 257 Q CA 0.383 56.154 55.803 -0.053 0.000 0.901 257 Q CB 0.886 29.606 28.738 -0.030 0.000 1.174 257 Q HN 0.759 nan 8.270 nan 0.000 0.385 258 L N 4.250 125.427 121.223 -0.077 0.000 2.082 258 L HA -0.340 4.001 4.340 0.000 0.000 0.223 258 L C 1.078 177.952 176.870 0.006 0.000 1.086 258 L CA 2.667 57.467 54.840 -0.066 0.000 0.793 258 L CB -0.380 41.634 42.059 -0.075 0.000 0.896 258 L HN 0.952 nan 8.230 nan 0.000 0.441 259 N N -0.896 117.804 118.700 -0.001 0.000 2.238 259 N HA 0.156 4.896 4.740 0.000 0.000 0.222 259 N C 1.341 176.907 175.510 0.094 0.000 1.133 259 N CA 0.585 53.684 53.050 0.081 0.000 0.854 259 N CB -0.211 38.262 38.487 -0.023 0.000 1.041 259 N HN 0.440 nan 8.380 nan 0.000 0.510 260 A N 1.530 124.373 122.820 0.039 0.000 1.902 260 A HA -0.028 4.292 4.320 0.000 0.000 0.217 260 A C 2.156 179.764 177.584 0.041 0.000 1.181 260 A CA 0.953 53.008 52.037 0.030 0.000 0.623 260 A CB -0.628 18.373 19.000 0.001 0.000 0.818 260 A HN 0.302 nan 8.150 nan 0.000 0.443 261 I N -1.965 118.619 120.570 0.023 0.000 2.208 261 I HA -0.270 3.900 4.170 0.000 0.000 0.245 261 I C 2.295 178.396 176.117 -0.027 0.000 1.097 261 I CA 1.437 62.727 61.300 -0.015 0.000 1.363 261 I CB -0.424 37.504 38.000 -0.121 0.000 1.051 261 I HN 0.279 nan 8.210 nan 0.000 0.413 262 F N 1.164 121.088 119.950 -0.043 0.000 2.128 262 F HA -0.157 4.371 4.527 0.000 0.000 0.295 262 F C 2.477 178.266 175.800 -0.018 0.000 1.100 262 F CA 1.333 59.316 58.000 -0.028 0.000 1.260 262 F CB -0.735 38.244 39.000 -0.034 0.000 1.009 262 F HN 0.065 nan 8.300 nan 0.000 0.476 263 N N 0.128 118.922 118.700 0.157 0.000 2.061 263 N HA -0.221 4.520 4.740 0.000 0.000 0.193 263 N C 1.932 177.464 175.510 0.035 0.000 1.030 263 N CA 1.586 54.686 53.050 0.083 0.000 0.856 263 N CB -0.511 38.016 38.487 0.067 0.000 1.023 263 N HN 0.283 nan 8.380 nan 0.000 0.424 264 M N -0.272 119.341 119.600 0.021 0.000 2.358 264 M HA -0.091 4.389 4.480 0.000 0.000 0.264 264 M C 0.708 176.992 176.300 -0.025 0.000 1.064 264 M CA 0.923 56.223 55.300 0.000 0.000 1.093 264 M CB 0.163 32.771 32.600 0.013 0.000 1.401 264 M HN -0.004 nan 8.290 nan 0.000 0.440 265 L N -0.077 121.114 121.223 -0.053 0.000 2.857 265 L HA 0.125 4.465 4.340 0.000 0.000 0.249 265 L C 0.459 177.282 176.870 -0.078 0.000 1.172 265 L CA -0.288 54.504 54.840 -0.080 0.000 0.980 265 L CB -0.341 41.644 42.059 -0.123 0.000 1.299 265 L HN 0.263 nan 8.230 nan 0.000 0.535 266 N N -2.107 116.571 118.700 -0.037 0.000 2.288 266 N HA -0.036 4.704 4.740 0.000 0.000 0.237 266 N C 1.041 176.543 175.510 -0.012 0.000 1.311 266 N CA 0.366 53.410 53.050 -0.012 0.000 0.909 266 N CB 0.011 38.516 38.487 0.029 0.000 1.167 266 N HN -0.084 nan 8.380 nan 0.000 0.476 267 T N -1.013 113.541 114.554 0.000 0.000 2.849 267 T HA -0.197 4.153 4.350 0.000 0.000 0.270 267 T C 1.425 176.131 174.700 0.009 0.000 1.066 267 T CA 1.578 63.680 62.100 0.002 0.000 1.130 267 T CB -0.245 68.630 68.868 0.012 0.000 0.864 267 T HN 0.654 nan 8.240 nan 0.000 0.481 268 K N 1.268 121.676 120.400 0.014 0.000 1.973 268 K HA -0.064 4.256 4.320 0.000 0.000 0.210 268 K C 1.922 178.534 176.600 0.020 0.000 1.045 268 K CA 1.304 57.603 56.287 0.020 0.000 0.937 268 K CB -0.126 32.388 32.500 0.023 0.000 0.721 268 K HN 0.134 nan 8.250 nan 0.000 0.438 269 N N -0.219 118.487 118.700 0.010 0.000 2.515 269 N HA -0.073 4.667 4.740 0.000 0.000 0.185 269 N C 0.004 175.496 175.510 -0.030 0.000 1.109 269 N CA 0.618 53.667 53.050 -0.002 0.000 0.903 269 N CB 0.091 38.570 38.487 -0.013 0.000 0.969 269 N HN 0.201 nan 8.380 nan 0.000 0.450 270 C N 1.659 120.943 119.300 -0.026 0.000 3.327 270 C HA 0.271 4.731 4.460 0.000 0.000 0.192 270 C C -1.519 173.456 174.990 -0.025 0.000 1.603 270 C CA -1.321 57.671 59.018 -0.043 0.000 1.222 270 C CB 0.149 27.838 27.740 -0.086 0.000 1.981 270 C HN 0.139 nan 8.230 nan 0.000 0.563 271 P HA -0.134 nan 4.420 nan 0.000 0.217 271 P C 1.519 178.822 177.300 0.004 0.000 1.148 271 P CA 1.700 64.806 63.100 0.009 0.000 0.828 271 P CB 0.073 31.788 31.700 0.024 0.000 0.783 272 S N 0.548 116.255 115.700 0.010 0.000 2.387 272 S HA -0.135 4.336 4.470 0.000 0.000 0.230 272 S C 1.832 176.420 174.600 -0.019 0.000 1.035 272 S CA 1.151 59.360 58.200 0.015 0.000 1.014 272 S CB -1.051 62.183 63.200 0.057 0.000 0.836 272 S HN 0.215 nan 8.310 nan 0.000 0.466 273 L N 0.921 122.100 121.223 -0.073 0.000 2.700 273 L HA 0.231 4.571 4.340 0.000 0.000 0.234 273 L C 0.727 177.558 176.870 -0.065 0.000 1.156 273 L CA -0.260 54.519 54.840 -0.102 0.000 0.946 273 L CB -0.035 41.907 42.059 -0.195 0.000 1.216 273 L HN 0.168 nan 8.230 nan 0.000 0.493 274 K N 1.375 121.756 120.400 -0.031 0.000 2.543 274 K HA -0.167 4.153 4.320 0.000 0.000 0.279 274 K C -0.024 176.580 176.600 0.006 0.000 1.001 274 K CA 0.664 56.947 56.287 -0.007 0.000 1.088 274 K CB 0.268 32.773 32.500 0.009 0.000 0.863 274 K HN 0.154 nan 8.250 nan 0.000 0.488 275 D N 1.445 121.859 120.400 0.023 0.000 3.077 275 D HA -0.174 4.466 4.640 0.000 0.000 0.217 275 D C -0.958 175.365 176.300 0.037 0.000 1.162 275 D CA 1.316 55.358 54.000 0.069 0.000 0.943 275 D CB -0.710 40.146 40.800 0.093 0.000 1.122 275 D HN 0.612 nan 8.370 nan 0.000 0.413 276 K N 0.129 120.488 120.400 -0.069 0.000 2.207 276 K HA 0.529 4.849 4.320 0.000 0.000 0.255 276 K C -2.635 173.764 176.600 -0.335 0.000 0.941 276 K CA -1.870 54.310 56.287 -0.177 0.000 0.825 276 K CB 1.691 34.130 32.500 -0.101 0.000 1.119 276 K HN -0.189 nan 8.250 nan 0.000 0.430 277 P HA 0.039 nan 4.420 nan 0.000 0.267 277 P C -1.267 175.832 177.300 -0.334 0.000 1.205 277 P CA -0.095 62.698 63.100 -0.512 0.000 0.765 277 P CB 0.381 31.711 31.700 -0.618 0.000 0.828 278 K N 2.275 122.498 120.400 -0.295 0.000 2.389 278 K HA 0.396 4.716 4.320 0.000 0.000 0.261 278 K C -0.931 175.467 176.600 -0.337 0.000 1.014 278 K CA -0.749 55.365 56.287 -0.289 0.000 0.920 278 K CB 1.228 33.578 32.500 -0.251 0.000 1.149 278 K HN 0.150 nan 8.250 nan 0.000 0.444 279 V N 5.436 125.054 119.914 -0.495 0.000 2.350 279 V HA 0.347 4.468 4.120 0.000 0.000 0.276 279 V C 0.045 175.969 176.094 -0.283 0.000 1.028 279 V CA -0.694 61.322 62.300 -0.474 0.000 0.860 279 V CB 0.660 31.938 31.823 -0.908 0.000 0.990 279 V HN 0.637 nan 8.190 nan 0.000 0.453 280 I N 6.143 126.638 120.570 -0.125 0.000 2.336 280 I HA 0.505 4.675 4.170 0.000 0.000 0.292 280 I C -0.379 175.785 176.117 0.078 0.000 0.991 280 I CA -0.257 61.046 61.300 0.004 0.000 1.227 280 I CB 1.552 39.551 38.000 -0.002 0.000 1.366 280 I HN 0.432 nan 8.210 nan 0.000 0.466 281 I N 7.241 127.892 120.570 0.134 0.000 2.465 281 I HA 0.475 4.646 4.170 0.000 0.000 0.291 281 I C -0.718 175.504 176.117 0.175 0.000 1.014 281 I CA -0.502 60.872 61.300 0.124 0.000 1.093 281 I CB 2.129 40.192 38.000 0.105 0.000 1.267 281 I HN 0.402 nan 8.210 nan 0.000 0.431 282 I N 5.620 126.269 120.570 0.131 0.000 2.497 282 I HA 0.216 4.386 4.170 0.000 0.000 0.284 282 I C -0.745 175.422 176.117 0.082 0.000 1.060 282 I CA -0.672 60.709 61.300 0.135 0.000 1.071 282 I CB 1.935 39.985 38.000 0.084 0.000 1.216 282 I HN 0.460 nan 8.210 nan 0.000 0.442 283 Q N 6.224 126.073 119.800 0.082 0.000 2.360 283 Q HA 0.796 5.136 4.340 0.000 0.000 0.254 283 Q C -1.167 174.865 176.000 0.053 0.000 0.975 283 Q CA -0.192 55.642 55.803 0.053 0.000 0.912 283 Q CB 1.391 30.152 28.738 0.038 0.000 1.212 283 Q HN 0.778 nan 8.270 nan 0.000 0.452 284 A N 2.712 125.557 122.820 0.041 0.000 2.599 284 A HA 0.535 4.856 4.320 0.000 0.000 0.294 284 A C -0.922 176.684 177.584 0.036 0.000 1.055 284 A CA -0.793 51.269 52.037 0.043 0.000 0.683 284 A CB 0.557 19.583 19.000 0.044 0.000 1.278 284 A HN 0.745 nan 8.150 nan 0.000 0.412 285 C N 0.537 119.867 119.300 0.051 0.000 2.649 285 C HA 0.480 4.940 4.460 0.000 0.000 0.377 285 C C 1.514 176.512 174.990 0.012 0.000 1.321 285 C CA -0.270 58.769 59.018 0.035 0.000 2.368 285 C CB 0.137 27.904 27.740 0.046 0.000 2.597 285 C HN 0.789 nan 8.230 nan 0.000 0.678 286 R N 0.888 121.389 120.500 0.001 0.000 2.596 286 R HA 0.367 4.707 4.340 0.000 0.000 0.369 286 R C 0.457 176.748 176.300 -0.014 0.000 1.042 286 R CA 0.405 56.498 56.100 -0.010 0.000 1.120 286 R CB 0.445 30.737 30.300 -0.013 0.000 1.353 286 R HN 1.009 nan 8.270 nan 0.000 0.564 287 G N 0.163 108.956 108.800 -0.012 0.000 2.356 287 G HA2 -0.093 3.867 3.960 0.000 0.000 0.266 287 G HA3 -0.093 3.867 3.960 0.000 0.000 0.266 287 G C -0.920 173.971 174.900 -0.015 0.000 1.312 287 G CA -0.500 44.591 45.100 -0.015 0.000 0.922 287 G HN -0.019 nan 8.290 nan 0.000 0.480 288 D N 0.110 120.501 120.400 -0.016 0.000 2.423 288 D HA 0.177 4.817 4.640 0.000 0.000 0.208 288 D C 1.042 177.332 176.300 -0.016 0.000 1.068 288 D CA 0.560 54.550 54.000 -0.017 0.000 0.860 288 D CB 0.490 41.279 40.800 -0.018 0.000 0.992 288 D HN 0.257 nan 8.370 nan 0.000 0.504 289 S N 2.732 118.422 115.700 -0.016 0.000 2.549 289 S HA 0.076 4.546 4.470 0.000 0.000 0.286 289 S C -0.898 173.686 174.600 -0.027 0.000 1.314 289 S CA -0.765 57.423 58.200 -0.020 0.000 1.062 289 S CB 1.331 64.519 63.200 -0.020 0.000 0.865 289 S HN 0.204 nan 8.310 nan 0.000 0.498 290 P HA 0.098 nan 4.420 nan 0.000 0.233 290 P C 0.964 178.228 177.300 -0.059 0.000 1.167 290 P CA 0.966 64.037 63.100 -0.047 0.000 0.770 290 P CB -0.158 31.506 31.700 -0.060 0.000 0.837 291 G N -0.143 108.622 108.800 -0.058 0.000 2.195 291 G HA2 -0.208 3.752 3.960 0.000 0.000 0.246 291 G HA3 -0.208 3.752 3.960 0.000 0.000 0.246 291 G C 0.158 175.012 174.900 -0.077 0.000 0.984 291 G CA 0.101 45.167 45.100 -0.056 0.000 0.633 291 G HN 0.626 nan 8.290 nan 0.000 0.525 292 V N -1.946 117.895 119.914 -0.122 0.000 2.769 292 V HA 0.936 5.056 4.120 0.000 0.000 0.312 292 V C 0.318 176.297 176.094 -0.191 0.000 1.058 292 V CA -0.843 61.355 62.300 -0.171 0.000 0.952 292 V CB 2.048 33.706 31.823 -0.275 0.000 1.019 292 V HN 0.869 nan 8.190 nan 0.000 0.445 293 V N 2.815 122.636 119.914 -0.155 0.000 2.864 293 V HA 0.608 4.728 4.120 0.000 0.000 0.314 293 V C -1.153 174.877 176.094 -0.107 0.000 1.073 293 V CA -0.847 61.389 62.300 -0.108 0.000 0.956 293 V CB 2.215 34.039 31.823 0.003 0.000 1.023 293 V HN 1.019 nan 8.190 nan 0.000 0.435 294 W N 5.521 126.871 121.300 0.083 0.000 2.272 294 W HA 0.545 5.205 4.660 0.000 0.000 0.318 294 W C -0.136 176.473 176.519 0.149 0.000 1.255 294 W CA -0.123 57.260 57.345 0.062 0.000 1.200 294 W CB 0.904 30.366 29.460 0.003 0.000 1.170 294 W HN 0.573 nan 8.180 nan 0.000 0.549 295 F N 0.760 120.876 119.950 0.277 0.000 2.664 295 F HA 0.712 5.239 4.527 0.000 0.000 0.329 295 F C -1.092 174.799 175.800 0.153 0.000 1.090 295 F CA -2.136 55.965 58.000 0.169 0.000 0.978 295 F CB 1.460 40.517 39.000 0.094 0.000 1.378 295 F HN 0.174 nan 8.300 nan 0.000 0.495 296 K N 1.443 121.910 120.400 0.111 0.000 2.270 296 K HA 0.464 4.784 4.320 0.000 0.000 0.255 296 K C -1.855 174.798 176.600 0.089 0.000 0.936 296 K CA -0.433 55.832 56.287 -0.037 0.000 0.809 296 K CB 1.477 33.990 32.500 0.021 0.000 1.131 296 K HN 0.922 nan 8.250 nan 0.000 0.427 297 D N 0.000 120.398 120.400 -0.003 0.000 6.856 297 D HA 0.000 4.640 4.640 0.000 0.000 0.175 297 D CA 0.000 54.019 54.000 0.031 0.000 0.868 297 D CB 0.000 40.855 40.800 0.091 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683