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 3mtk_1_B DATA FIRST_RESID 186 DATA SEQUENCE KLEFLAFYDE LTGLPNKNSL IRWLNLKVSQ XDCIDTYLIF LEVRDLEKLN DATA SEQUENCE VTYGYDLVDE LIIHISKRIK DIAGEGNKAF KIGFDRFAII CKSENISDFI DATA SEQUENCE ERXLSQLLLP YNVNGNLIRV NFNIGAAQIE XXXXAAANLX RRCDLALIKA DATA SEQUENCE KEEGLNEYVI FKPXIEIQ 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 186 K HA 0.000 nan 4.320 nan 0.000 0.191 186 K C 0.000 176.695 176.600 0.158 0.000 0.988 186 K CA 0.000 56.343 56.287 0.093 0.000 0.838 186 K CB 0.000 32.570 32.500 0.116 0.000 1.064 187 L N 2.026 123.334 121.223 0.142 0.000 2.162 187 L HA 0.281 4.627 4.340 0.010 0.000 0.205 187 L C 1.710 178.685 176.870 0.175 0.000 1.086 187 L CA 1.567 56.486 54.840 0.132 0.000 0.778 187 L CB -0.240 41.875 42.059 0.094 0.000 0.928 187 L HN 0.873 nan 8.230 nan 0.000 0.446 188 E N -0.881 119.460 120.200 0.234 0.000 2.204 188 E HA -0.268 4.088 4.350 0.010 0.000 0.194 188 E C 2.052 178.921 176.600 0.448 0.000 0.989 188 E CA 0.975 57.580 56.400 0.342 0.000 0.824 188 E CB -0.189 29.719 29.700 0.346 0.000 0.756 188 E HN 0.538 nan 8.360 nan 0.000 0.477 189 F N 0.332 120.437 119.950 0.258 0.000 2.259 189 F HA -0.095 4.438 4.527 0.011 0.000 0.298 189 F C 1.868 177.828 175.800 0.267 0.000 1.088 189 F CA 0.544 58.727 58.000 0.305 0.000 1.358 189 F CB 0.113 39.171 39.000 0.098 0.000 1.040 189 F HN 0.026 nan 8.300 nan 0.000 0.505 190 L N -0.194 121.188 121.223 0.264 0.000 2.341 190 L HA 0.165 4.511 4.340 0.010 0.000 0.214 190 L C 2.364 179.208 176.870 -0.043 0.000 1.115 190 L CA 1.317 56.227 54.840 0.115 0.000 0.820 190 L CB -1.163 40.975 42.059 0.131 0.000 0.944 190 L HN 0.199 nan 8.230 nan 0.000 0.452 191 A N -1.834 120.929 122.820 -0.096 0.000 1.903 191 A HA 0.008 4.333 4.320 0.010 0.000 0.213 191 A C 1.486 178.688 177.584 -0.636 0.000 1.185 191 A CA 0.986 52.782 52.037 -0.402 0.000 0.628 191 A CB -0.326 18.347 19.000 -0.546 0.000 0.830 191 A HN 0.313 nan 8.150 nan 0.000 0.446 192 F N -2.454 117.426 119.950 -0.117 0.000 2.688 192 F HA 0.408 4.941 4.527 0.010 0.000 0.310 192 F C -0.602 174.731 175.800 -0.780 0.000 1.098 192 F CA -0.527 57.250 58.000 -0.371 0.000 1.228 192 F CB 0.325 39.078 39.000 -0.412 0.000 1.042 192 F HN 0.057 nan 8.300 nan 0.000 0.557 193 Y N -0.616 119.540 120.300 -0.241 0.000 2.524 193 Y HA 0.353 4.909 4.550 0.011 0.000 0.347 193 Y C -0.600 175.033 175.900 -0.446 0.000 1.005 193 Y CA -2.053 55.766 58.100 -0.468 0.000 1.025 193 Y CB 1.378 39.207 38.460 -1.052 0.000 1.275 193 Y HN -0.211 nan 8.280 nan 0.000 0.460 194 D N 1.546 121.887 120.400 -0.098 0.000 2.280 194 D HA 0.122 4.768 4.640 0.010 0.000 0.243 194 D C 0.829 177.165 176.300 0.059 0.000 1.129 194 D CA 0.016 53.999 54.000 -0.027 0.000 0.848 194 D CB 1.070 41.867 40.800 -0.004 0.000 1.107 194 D HN 0.705 nan 8.370 nan 0.000 0.471 195 E N 2.794 123.079 120.200 0.143 0.000 2.007 195 E HA -0.194 4.162 4.350 0.010 0.000 0.194 195 E C 1.823 178.554 176.600 0.218 0.000 0.999 195 E CA 0.719 57.301 56.400 0.304 0.000 0.811 195 E CB -0.022 29.843 29.700 0.274 0.000 0.762 195 E HN 0.593 nan 8.360 nan 0.000 0.450 196 L N 0.573 121.886 121.223 0.149 0.000 2.051 196 L HA -0.206 4.139 4.340 0.010 0.000 0.214 196 L C 2.407 179.354 176.870 0.128 0.000 1.076 196 L CA 2.439 57.355 54.840 0.125 0.000 0.758 196 L CB -0.697 41.427 42.059 0.108 0.000 0.890 196 L HN 0.177 nan 8.230 nan 0.000 0.433 197 T N -1.936 112.694 114.554 0.127 0.000 3.037 197 T HA 0.251 4.607 4.350 0.010 0.000 0.252 197 T C 1.263 176.052 174.700 0.148 0.000 1.073 197 T CA 0.742 62.925 62.100 0.139 0.000 1.091 197 T CB -0.030 68.928 68.868 0.149 0.000 0.935 197 T HN 0.740 nan 8.240 nan 0.000 0.488 198 G N 1.106 110.012 108.800 0.177 0.000 2.184 198 G HA2 -0.213 3.753 3.960 0.010 0.000 0.264 198 G HA3 -0.213 3.753 3.960 0.010 0.000 0.264 198 G C 0.131 175.138 174.900 0.179 0.000 0.975 198 G CA 0.434 45.659 45.100 0.207 0.000 0.642 198 G HN 0.547 nan 8.290 nan 0.000 0.536 199 L N 1.105 122.412 121.223 0.140 0.000 2.439 199 L HA 0.394 4.740 4.340 0.010 0.000 0.261 199 L C -1.723 175.201 176.870 0.090 0.000 1.153 199 L CA -2.103 52.796 54.840 0.098 0.000 0.808 199 L CB 0.676 42.786 42.059 0.084 0.000 1.126 199 L HN -0.119 nan 8.230 nan 0.000 0.460 200 P HA 0.016 nan 4.420 nan 0.000 0.268 200 P C -1.099 176.195 177.300 -0.010 0.000 1.205 200 P CA -0.081 62.874 63.100 -0.242 0.000 0.771 200 P CB 0.289 31.765 31.700 -0.373 0.000 0.858 201 N N 1.786 120.449 118.700 -0.061 0.000 2.514 201 N HA 0.176 4.922 4.740 0.010 0.000 0.299 201 N C 1.013 176.582 175.510 0.099 0.000 1.292 201 N CA -0.815 52.246 53.050 0.019 0.000 0.963 201 N CB 0.622 39.069 38.487 -0.066 0.000 1.124 201 N HN 0.181 nan 8.380 nan 0.000 0.580 202 K N -0.301 120.114 120.400 0.024 0.000 2.147 202 K HA -0.116 4.210 4.320 0.010 0.000 0.205 202 K C 1.238 177.859 176.600 0.036 0.000 1.049 202 K CA 1.260 57.552 56.287 0.008 0.000 0.936 202 K CB -0.127 32.356 32.500 -0.028 0.000 0.722 202 K HN 0.434 nan 8.250 nan 0.000 0.446 203 N N 0.150 118.876 118.700 0.044 0.000 2.188 203 N HA -0.081 4.665 4.740 0.010 0.000 0.184 203 N C 1.665 177.368 175.510 0.322 0.000 1.018 203 N CA 1.135 54.246 53.050 0.102 0.000 0.858 203 N CB -0.112 38.303 38.487 -0.119 0.000 0.989 203 N HN 0.099 nan 8.380 nan 0.000 0.426 204 S N 1.208 117.116 115.700 0.347 0.000 2.371 204 S HA -0.041 4.435 4.470 0.010 0.000 0.224 204 S C 1.936 176.688 174.600 0.254 0.000 1.029 204 S CA 0.314 58.698 58.200 0.307 0.000 0.978 204 S CB -0.220 63.083 63.200 0.172 0.000 0.833 204 S HN 0.209 nan 8.310 nan 0.000 0.466 205 L N 2.068 123.325 121.223 0.056 0.000 2.046 205 L HA -0.004 4.342 4.340 0.010 0.000 0.208 205 L C 1.860 178.687 176.870 -0.072 0.000 1.077 205 L CA 1.634 56.243 54.840 -0.384 0.000 0.747 205 L CB -0.535 41.192 42.059 -0.552 0.000 0.896 205 L HN 0.278 nan 8.230 nan 0.000 0.432 206 I N -0.803 119.781 120.570 0.024 0.000 2.252 206 I HA -0.259 3.917 4.170 0.010 0.000 0.245 206 I C 2.741 178.909 176.117 0.086 0.000 1.102 206 I CA 1.379 62.710 61.300 0.052 0.000 1.385 206 I CB -0.397 37.640 38.000 0.063 0.000 1.064 206 I HN 0.309 nan 8.210 nan 0.000 0.414 207 R N 0.710 121.299 120.500 0.149 0.000 2.073 207 R HA -0.238 4.108 4.340 0.010 0.000 0.234 207 R C 2.432 178.818 176.300 0.143 0.000 1.134 207 R CA 1.804 57.989 56.100 0.143 0.000 0.952 207 R CB -0.504 29.885 30.300 0.149 0.000 0.850 207 R HN 0.525 nan 8.270 nan 0.000 0.433 208 W N 1.358 122.659 121.300 0.002 0.000 2.358 208 W HA -0.218 4.447 4.660 0.009 0.000 0.303 208 W C 1.608 178.122 176.519 -0.008 0.000 1.208 208 W CA 1.217 58.572 57.345 0.018 0.000 1.274 208 W CB -0.249 29.275 29.460 0.106 0.000 1.138 208 W HN 0.185 nan 8.180 nan 0.000 0.515 209 L N 0.950 122.208 121.223 0.059 0.000 1.994 209 L HA -0.304 4.042 4.340 0.010 0.000 0.208 209 L C 2.141 178.947 176.870 -0.107 0.000 1.071 209 L CA 1.529 56.339 54.840 -0.050 0.000 0.745 209 L CB -1.259 40.792 42.059 -0.014 0.000 0.892 209 L HN -0.084 nan 8.230 nan 0.000 0.431 210 N N -0.196 118.468 118.700 -0.061 0.000 2.635 210 N HA -0.139 4.607 4.740 0.010 0.000 0.191 210 N C 1.402 176.847 175.510 -0.108 0.000 1.155 210 N CA 0.906 53.917 53.050 -0.065 0.000 0.927 210 N CB 0.123 38.595 38.487 -0.025 0.000 0.976 210 N HN 0.232 nan 8.380 nan 0.000 0.448 211 L N 0.615 121.727 121.223 -0.185 0.000 2.546 211 L HA 0.182 4.528 4.340 0.010 0.000 0.182 211 L C 1.692 178.365 176.870 -0.330 0.000 1.167 211 L CA 1.151 55.844 54.840 -0.245 0.000 0.845 211 L CB -0.407 41.481 42.059 -0.286 0.000 1.134 211 L HN -0.308 nan 8.230 nan 0.000 0.500 212 K N 0.050 120.118 120.400 -0.554 0.000 2.280 212 K HA 0.001 4.326 4.320 0.010 0.000 0.202 212 K C 1.964 178.395 176.600 -0.280 0.000 1.047 212 K CA 1.150 57.133 56.287 -0.506 0.000 0.942 212 K CB -0.511 31.513 32.500 -0.793 0.000 0.739 212 K HN 0.262 nan 8.250 nan 0.000 0.457 213 V N 1.229 121.006 119.914 -0.228 0.000 2.720 213 V HA -0.192 3.934 4.120 0.010 0.000 0.256 213 V C 2.013 178.034 176.094 -0.120 0.000 1.082 213 V CA 1.563 63.777 62.300 -0.143 0.000 1.101 213 V CB -0.415 31.340 31.823 -0.112 0.000 0.693 213 V HN 0.236 nan 8.190 nan 0.000 0.479 214 S N -0.596 115.025 115.700 -0.131 0.000 2.406 214 S HA -0.038 4.438 4.470 0.010 0.000 0.228 214 S C 0.989 175.532 174.600 -0.095 0.000 1.020 214 S CA 0.754 58.893 58.200 -0.101 0.000 0.965 214 S CB -0.093 63.048 63.200 -0.099 0.000 0.798 214 S HN 0.827 nan 8.310 nan 0.000 0.488 218 C N -1.259 117.995 119.300 -0.077 0.000 4.723 218 C HA 0.489 4.955 4.460 0.010 0.000 0.390 218 C C -0.375 174.568 174.990 -0.078 0.000 1.782 218 C CA -0.434 58.537 59.018 -0.079 0.000 1.895 218 C CB -0.628 27.076 27.740 -0.060 0.000 2.881 218 C HN 0.432 nan 8.230 nan 0.000 0.600 219 I N 2.851 123.378 120.570 -0.071 0.000 2.503 219 I HA 0.376 4.552 4.170 0.010 0.000 0.282 219 I C -0.818 175.270 176.117 -0.049 0.000 1.059 219 I CA -0.021 61.246 61.300 -0.055 0.000 1.081 219 I CB 1.245 39.228 38.000 -0.028 0.000 1.210 219 I HN 0.111 nan 8.210 nan 0.000 0.450 220 D N 3.117 123.481 120.400 -0.060 0.000 2.751 220 D HA -0.133 4.513 4.640 0.010 0.000 0.233 220 D C -0.140 176.173 176.300 0.022 0.000 1.149 220 D CA 1.150 55.166 54.000 0.028 0.000 0.682 220 D CB -0.652 40.198 40.800 0.084 0.000 1.068 220 D HN 0.489 nan 8.370 nan 0.000 0.429 221 T N 0.405 114.838 114.554 -0.202 0.000 2.823 221 T HA 0.582 4.937 4.350 0.010 0.000 0.279 221 T C -0.279 174.221 174.700 -0.333 0.000 0.998 221 T CA -0.408 61.619 62.100 -0.122 0.000 0.994 221 T CB 1.379 70.196 68.868 -0.084 0.000 0.960 221 T HN -0.038 nan 8.240 nan 0.000 0.448 222 Y N 1.043 121.325 120.300 -0.030 0.000 2.553 222 Y HA 0.649 5.204 4.550 0.009 0.000 0.347 222 Y C -0.579 175.324 175.900 0.005 0.000 1.019 222 Y CA -1.476 56.615 58.100 -0.014 0.000 1.032 222 Y CB 1.417 39.868 38.460 -0.016 0.000 1.284 222 Y HN 0.460 nan 8.280 nan 0.000 0.466 223 L N 3.760 125.077 121.223 0.156 0.000 2.282 223 L HA 0.664 5.010 4.340 0.010 0.000 0.288 223 L C -1.276 175.652 176.870 0.096 0.000 1.033 223 L CA -0.392 54.503 54.840 0.093 0.000 0.807 223 L CB 0.366 42.414 42.059 -0.020 0.000 1.209 223 L HN 0.528 nan 8.230 nan 0.000 0.423 224 I N 5.518 126.193 120.570 0.176 0.000 2.406 224 I HA 0.323 4.499 4.170 0.010 0.000 0.290 224 I C -0.982 175.378 176.117 0.404 0.000 0.999 224 I CA -0.486 60.942 61.300 0.213 0.000 1.124 224 I CB 1.361 39.488 38.000 0.211 0.000 1.289 224 I HN 0.393 nan 8.210 nan 0.000 0.441 225 F N 6.532 126.565 119.950 0.138 0.000 2.420 225 F HA 0.525 5.056 4.527 0.007 0.000 0.342 225 F C -0.125 175.770 175.800 0.159 0.000 1.113 225 F CA -1.087 57.000 58.000 0.145 0.000 1.059 225 F CB 1.421 40.495 39.000 0.122 0.000 1.128 225 F HN 0.222 nan 8.300 nan 0.000 0.475 226 L N 3.501 124.930 121.223 0.344 0.000 2.376 226 L HA 0.398 4.744 4.340 0.010 0.000 0.275 226 L C -0.618 176.435 176.870 0.304 0.000 0.987 226 L CA -0.415 54.607 54.840 0.303 0.000 0.828 226 L CB 1.859 44.081 42.059 0.272 0.000 1.249 226 L HN 0.619 nan 8.230 nan 0.000 0.409 227 E N 3.313 123.677 120.200 0.274 0.000 2.183 227 E HA 0.468 4.823 4.350 0.010 0.000 0.271 227 E C -1.451 175.262 176.600 0.187 0.000 0.919 227 E CA -0.769 55.746 56.400 0.192 0.000 0.781 227 E CB 2.002 31.776 29.700 0.124 0.000 1.140 227 E HN 0.329 nan 8.360 nan 0.000 0.402 228 V N 5.365 125.315 119.914 0.060 0.000 2.406 228 V HA 0.319 4.445 4.120 0.010 0.000 0.272 228 V C 0.307 176.285 176.094 -0.194 0.000 1.043 228 V CA -0.722 61.453 62.300 -0.209 0.000 0.915 228 V CB 0.850 32.556 31.823 -0.195 0.000 0.988 228 V HN 0.634 nan 8.190 nan 0.000 0.466 229 R N 2.816 123.165 120.500 -0.251 0.000 2.500 229 R HA 0.256 4.602 4.340 0.010 0.000 0.275 229 R C 0.266 176.494 176.300 -0.121 0.000 1.051 229 R CA -0.455 55.568 56.100 -0.127 0.000 1.088 229 R CB 0.184 30.435 30.300 -0.082 0.000 1.063 229 R HN 0.823 nan 8.270 nan 0.000 0.511 230 D N 1.318 121.685 120.400 -0.056 0.000 2.701 230 D HA -0.187 4.459 4.640 0.010 0.000 0.235 230 D C 0.939 177.217 176.300 -0.038 0.000 1.155 230 D CA 0.375 54.353 54.000 -0.036 0.000 0.649 230 D CB -0.432 40.346 40.800 -0.036 0.000 1.050 230 D HN 0.273 nan 8.370 nan 0.000 0.425 231 L N 0.528 121.736 121.223 -0.026 0.000 2.201 231 L HA -0.118 4.228 4.340 0.010 0.000 0.212 231 L C 2.338 179.228 176.870 0.033 0.000 1.105 231 L CA 1.741 56.576 54.840 -0.008 0.000 0.775 231 L CB -0.155 41.908 42.059 0.007 0.000 0.913 231 L HN 0.136 nan 8.230 nan 0.000 0.440 232 E N -0.884 119.344 120.200 0.047 0.000 2.077 232 E HA -0.254 4.102 4.350 0.010 0.000 0.193 232 E C 2.028 178.604 176.600 -0.039 0.000 0.989 232 E CA 1.121 57.532 56.400 0.018 0.000 0.800 232 E CB 0.034 29.751 29.700 0.027 0.000 0.746 232 E HN 0.278 nan 8.360 nan 0.000 0.452 233 K N 0.460 120.838 120.400 -0.037 0.000 2.097 233 K HA -0.107 4.219 4.320 0.010 0.000 0.205 233 K C 1.911 178.457 176.600 -0.091 0.000 1.050 233 K CA 0.597 56.847 56.287 -0.062 0.000 0.938 233 K CB -0.330 32.141 32.500 -0.049 0.000 0.718 233 K HN -0.013 nan 8.250 nan 0.000 0.442 234 L N 1.255 122.444 121.223 -0.056 0.000 2.017 234 L HA -0.162 4.184 4.340 0.010 0.000 0.208 234 L C 1.531 178.358 176.870 -0.072 0.000 1.073 234 L CA 1.739 56.576 54.840 -0.006 0.000 0.745 234 L CB -1.089 40.996 42.059 0.044 0.000 0.894 234 L HN 0.281 nan 8.230 nan 0.000 0.432 235 N N -1.262 117.333 118.700 -0.175 0.000 2.149 235 N HA -0.179 4.567 4.740 0.010 0.000 0.188 235 N C 1.814 177.102 175.510 -0.371 0.000 1.019 235 N CA 1.191 53.975 53.050 -0.445 0.000 0.857 235 N CB -0.021 38.001 38.487 -0.775 0.000 0.997 235 N HN 0.101 nan 8.380 nan 0.000 0.426 236 V N 0.328 120.112 119.914 -0.218 0.000 2.358 236 V HA -0.200 3.926 4.120 0.010 0.000 0.246 236 V C 2.075 178.083 176.094 -0.144 0.000 1.047 236 V CA 1.711 63.933 62.300 -0.129 0.000 1.035 236 V CB -0.633 31.139 31.823 -0.086 0.000 0.658 236 V HN 0.406 nan 8.190 nan 0.000 0.452 237 T N -0.930 113.493 114.554 -0.218 0.000 2.706 237 T HA -0.109 4.246 4.350 0.010 0.000 0.255 237 T C 1.713 176.196 174.700 -0.362 0.000 1.048 237 T CA 1.679 63.565 62.100 -0.357 0.000 1.153 237 T CB -0.304 68.206 68.868 -0.597 0.000 0.865 237 T HN 0.453 nan 8.240 nan 0.000 0.414 238 Y N 1.283 121.538 120.300 -0.075 0.000 2.523 238 Y HA 0.419 4.974 4.550 0.009 0.000 0.279 238 Y C 1.584 177.450 175.900 -0.058 0.000 1.139 238 Y CA -0.034 58.029 58.100 -0.061 0.000 1.296 238 Y CB -0.370 38.050 38.460 -0.067 0.000 1.045 238 Y HN 0.438 nan 8.280 nan 0.000 0.538 239 G N -1.164 107.646 108.800 0.016 0.000 2.690 239 G HA2 -0.260 3.705 3.960 0.010 0.000 0.686 239 G HA3 -0.260 3.705 3.960 0.010 0.000 0.686 239 G C -0.186 174.703 174.900 -0.019 0.000 1.277 239 G CA -0.480 44.637 45.100 0.028 0.000 0.799 239 G HN 0.135 nan 8.290 nan 0.000 0.613 240 Y N 0.261 120.599 120.300 0.063 0.000 2.200 240 Y HA -0.046 4.509 4.550 0.009 0.000 0.290 240 Y C 2.788 178.725 175.900 0.062 0.000 1.137 240 Y CA 1.947 60.089 58.100 0.070 0.000 1.163 240 Y CB -0.106 38.387 38.460 0.054 0.000 0.988 240 Y HN 0.601 nan 8.280 nan 0.000 0.518 241 D N 0.013 120.530 120.400 0.196 0.000 2.133 241 D HA -0.186 4.460 4.640 0.010 0.000 0.195 241 D C 2.185 178.522 176.300 0.062 0.000 0.997 241 D CA 1.276 55.346 54.000 0.116 0.000 0.840 241 D CB -0.493 40.360 40.800 0.088 0.000 0.947 241 D HN 0.246 nan 8.370 nan 0.000 0.452 242 L N 0.748 121.996 121.223 0.042 0.000 2.046 242 L HA -0.122 4.224 4.340 0.010 0.000 0.208 242 L C 2.276 179.104 176.870 -0.069 0.000 1.077 242 L CA 1.238 56.063 54.840 -0.025 0.000 0.747 242 L CB -0.421 41.629 42.059 -0.015 0.000 0.896 242 L HN -0.146 nan 8.230 nan 0.000 0.432 243 V N -0.230 119.668 119.914 -0.026 0.000 2.515 243 V HA -0.260 3.866 4.120 0.010 0.000 0.250 243 V C 2.223 178.297 176.094 -0.034 0.000 1.058 243 V CA 1.727 63.996 62.300 -0.052 0.000 1.064 243 V CB -0.746 31.057 31.823 -0.032 0.000 0.675 243 V HN 0.439 nan 8.190 nan 0.000 0.461 244 D N -0.164 120.258 120.400 0.036 0.000 2.104 244 D HA -0.156 4.490 4.640 0.010 0.000 0.194 244 D C 2.328 178.634 176.300 0.009 0.000 0.994 244 D CA 1.128 55.162 54.000 0.057 0.000 0.830 244 D CB -0.160 40.698 40.800 0.097 0.000 0.959 244 D HN 0.324 nan 8.370 nan 0.000 0.452 245 E N 0.391 120.574 120.200 -0.029 0.000 2.077 245 E HA -0.125 4.231 4.350 0.010 0.000 0.193 245 E C 2.308 178.791 176.600 -0.195 0.000 0.989 245 E CA 0.090 56.448 56.400 -0.070 0.000 0.800 245 E CB -0.433 29.192 29.700 -0.125 0.000 0.746 245 E HN 0.326 nan 8.360 nan 0.000 0.452 246 L N 0.767 121.832 121.223 -0.263 0.000 1.990 246 L HA -0.230 4.116 4.340 0.010 0.000 0.213 246 L C 2.283 179.033 176.870 -0.199 0.000 1.072 246 L CA 1.262 55.902 54.840 -0.333 0.000 0.755 246 L CB -0.324 41.555 42.059 -0.300 0.000 0.889 246 L HN 0.140 nan 8.230 nan 0.000 0.432 247 I N 0.172 120.680 120.570 -0.103 0.000 2.194 247 I HA -0.367 3.809 4.170 0.010 0.000 0.246 247 I C 2.612 178.800 176.117 0.118 0.000 1.093 247 I CA 1.756 63.061 61.300 0.009 0.000 1.355 247 I CB -0.872 37.121 38.000 -0.011 0.000 1.046 247 I HN 0.342 nan 8.210 nan 0.000 0.413 248 I N -0.138 120.501 120.570 0.116 0.000 2.179 248 I HA -0.327 3.849 4.170 0.010 0.000 0.242 248 I C 2.646 178.887 176.117 0.208 0.000 1.088 248 I CA 1.368 62.772 61.300 0.173 0.000 1.357 248 I CB -0.610 37.500 38.000 0.182 0.000 1.051 248 I HN 0.225 nan 8.210 nan 0.000 0.409 249 H N 0.604 119.680 119.070 0.010 0.000 2.319 249 H HA -0.131 4.431 4.556 0.010 0.000 0.299 249 H C 2.241 177.591 175.328 0.036 0.000 1.092 249 H CA 1.608 57.682 56.048 0.044 0.000 1.302 249 H CB -0.424 29.390 29.762 0.087 0.000 1.373 249 H HN 0.272 nan 8.280 nan 0.000 0.497 250 I N 0.177 120.773 120.570 0.043 0.000 2.226 250 I HA -0.293 3.883 4.170 0.010 0.000 0.245 250 I C 2.434 178.448 176.117 -0.172 0.000 1.100 250 I CA 1.616 62.885 61.300 -0.052 0.000 1.374 250 I CB -0.355 37.577 38.000 -0.113 0.000 1.057 250 I HN 0.329 nan 8.210 nan 0.000 0.413 251 S N 0.663 116.298 115.700 -0.108 0.000 2.399 251 S HA -0.182 4.294 4.470 0.010 0.000 0.231 251 S C 1.929 176.483 174.600 -0.077 0.000 1.022 251 S CA 0.867 58.976 58.200 -0.152 0.000 0.983 251 S CB -0.350 62.999 63.200 0.248 0.000 0.803 251 S HN 0.401 nan 8.310 nan 0.000 0.480 252 K N 0.942 121.334 120.400 -0.013 0.000 2.057 252 K HA 0.045 4.371 4.320 0.010 0.000 0.206 252 K C 2.583 179.157 176.600 -0.043 0.000 1.050 252 K CA 1.062 57.336 56.287 -0.021 0.000 0.935 252 K CB -0.184 32.301 32.500 -0.024 0.000 0.715 252 K HN 0.321 nan 8.250 nan 0.000 0.439 253 R N 1.099 121.580 120.500 -0.030 0.000 2.073 253 R HA -0.072 4.274 4.340 0.010 0.000 0.234 253 R C 2.205 178.444 176.300 -0.103 0.000 1.134 253 R CA 1.348 57.420 56.100 -0.047 0.000 0.952 253 R CB -0.207 30.102 30.300 0.014 0.000 0.850 253 R HN 0.135 nan 8.270 nan 0.000 0.433 254 I N 0.627 121.097 120.570 -0.167 0.000 2.286 254 I HA -0.284 3.892 4.170 0.010 0.000 0.248 254 I C 2.403 178.460 176.117 -0.101 0.000 1.115 254 I CA 1.289 62.471 61.300 -0.197 0.000 1.392 254 I CB -0.192 37.572 38.000 -0.393 0.000 1.065 254 I HN 0.200 nan 8.210 nan 0.000 0.418 255 K N 0.626 120.978 120.400 -0.081 0.000 2.288 255 K HA -0.212 4.114 4.320 0.010 0.000 0.201 255 K C 1.905 178.487 176.600 -0.031 0.000 1.048 255 K CA 1.169 57.433 56.287 -0.039 0.000 0.956 255 K CB -0.020 32.464 32.500 -0.028 0.000 0.746 255 K HN 0.269 nan 8.250 nan 0.000 0.461 256 D N 0.965 121.339 120.400 -0.044 0.000 2.123 256 D HA -0.137 4.509 4.640 0.010 0.000 0.200 256 D C 1.875 178.157 176.300 -0.029 0.000 0.976 256 D CA 1.434 55.411 54.000 -0.039 0.000 0.831 256 D CB 0.068 40.837 40.800 -0.053 0.000 0.974 256 D HN 0.414 nan 8.370 nan 0.000 0.469 257 I N -1.036 119.506 120.570 -0.047 0.000 2.353 257 I HA -0.017 4.159 4.170 0.010 0.000 0.248 257 I C 2.431 178.604 176.117 0.093 0.000 1.119 257 I CA 1.238 62.516 61.300 -0.037 0.000 1.417 257 I CB -0.571 37.344 38.000 -0.141 0.000 1.078 257 I HN -0.094 nan 8.210 nan 0.000 0.421 258 A N 1.228 124.101 122.820 0.088 0.000 2.066 258 A HA 0.351 4.677 4.320 0.010 0.000 0.218 258 A C 1.708 179.342 177.584 0.082 0.000 1.157 258 A CA 1.025 53.143 52.037 0.135 0.000 0.670 258 A CB -1.214 17.843 19.000 0.095 0.000 0.804 258 A HN 0.822 nan 8.150 nan 0.000 0.453 259 G N -0.714 108.112 108.800 0.043 0.000 2.601 259 G HA2 -0.289 3.677 3.960 0.010 0.000 0.261 259 G HA3 -0.289 3.677 3.960 0.010 0.000 0.261 259 G C 0.242 175.142 174.900 -0.000 0.000 1.289 259 G CA 0.389 45.502 45.100 0.021 0.000 0.920 259 G HN 0.427 nan 8.290 nan 0.000 0.571 260 E N 0.161 120.358 120.200 -0.005 0.000 2.473 260 E HA 0.260 4.616 4.350 0.010 0.000 0.204 260 E C 2.367 178.958 176.600 -0.015 0.000 0.994 260 E CA 0.511 56.897 56.400 -0.023 0.000 0.945 260 E CB 0.355 30.042 29.700 -0.022 0.000 0.990 260 E HN 0.673 nan 8.360 nan 0.000 0.493 261 G N 0.888 109.692 108.800 0.007 0.000 2.494 261 G HA2 -0.058 3.907 3.960 0.010 0.000 0.216 261 G HA3 -0.058 3.907 3.960 0.010 0.000 0.216 261 G C 0.574 175.492 174.900 0.030 0.000 1.140 261 G CA 0.111 45.223 45.100 0.020 0.000 0.801 261 G HN 0.077 nan 8.290 nan 0.000 0.536 262 N N -0.139 118.577 118.700 0.027 0.000 2.404 262 N HA 0.416 5.162 4.740 0.010 0.000 0.297 262 N C -0.831 174.690 175.510 0.018 0.000 1.163 262 N CA -0.773 52.306 53.050 0.048 0.000 0.864 262 N CB 1.433 39.954 38.487 0.056 0.000 1.247 262 N HN -0.155 nan 8.380 nan 0.000 0.510 263 K N 1.029 121.460 120.400 0.052 0.000 2.138 263 K HA 0.574 4.900 4.320 0.010 0.000 0.263 263 K C -0.976 175.624 176.600 0.000 0.000 0.965 263 K CA -0.592 55.642 56.287 -0.088 0.000 0.868 263 K CB 1.951 34.363 32.500 -0.146 0.000 1.083 263 K HN 0.569 nan 8.250 nan 0.000 0.443 264 A N 3.185 125.860 122.820 -0.242 0.000 2.331 264 A HA 0.775 5.101 4.320 0.010 0.000 0.320 264 A C -1.208 176.223 177.584 -0.256 0.000 1.138 264 A CA -0.611 51.401 52.037 -0.042 0.000 0.790 264 A CB 0.283 19.280 19.000 -0.004 0.000 1.206 264 A HN 0.521 nan 8.150 nan 0.000 0.470 265 F N 0.756 120.786 119.950 0.133 0.000 2.576 265 F HA 0.626 5.160 4.527 0.011 0.000 0.313 265 F C 0.164 176.026 175.800 0.104 0.000 1.078 265 F CA -0.937 57.116 58.000 0.089 0.000 0.921 265 F CB 2.424 41.455 39.000 0.050 0.000 1.232 265 F HN 0.425 nan 8.300 nan 0.000 0.459 266 K N 2.948 123.443 120.400 0.160 0.000 2.347 266 K HA 0.467 4.793 4.320 0.010 0.000 0.262 266 K C 0.009 176.547 176.600 -0.105 0.000 1.052 266 K CA -0.221 55.982 56.287 -0.139 0.000 0.946 266 K CB 0.126 32.514 32.500 -0.187 0.000 1.220 266 K HN 0.697 nan 8.250 nan 0.000 0.450 267 I N 0.052 120.528 120.570 -0.157 0.000 3.968 267 I HA 0.487 4.663 4.170 0.010 0.000 0.328 267 I C 0.637 176.655 176.117 -0.165 0.000 1.290 267 I CA -0.467 60.748 61.300 -0.142 0.000 1.163 267 I CB 0.706 38.590 38.000 -0.194 0.000 1.024 267 I HN 0.447 nan 8.210 nan 0.000 0.413 268 G N 0.048 108.727 108.800 -0.202 0.000 2.645 268 G HA2 0.253 4.219 3.960 0.010 0.000 0.292 268 G HA3 0.253 4.219 3.960 0.010 0.000 0.292 268 G C -0.602 174.232 174.900 -0.110 0.000 1.415 268 G CA -0.463 44.565 45.100 -0.121 0.000 0.785 268 G HN -0.002 nan 8.290 nan 0.000 0.483 269 F N 0.793 120.662 119.950 -0.135 0.000 2.171 269 F HA 0.009 4.541 4.527 0.008 0.000 0.300 269 F C 1.672 177.392 175.800 -0.134 0.000 1.090 269 F CA 2.254 60.187 58.000 -0.112 0.000 1.293 269 F CB 0.404 39.370 39.000 -0.056 0.000 1.013 269 F HN 0.362 nan 8.300 nan 0.000 0.486 270 D N -0.802 119.421 120.400 -0.294 0.000 2.599 270 D HA 0.150 4.795 4.640 0.010 0.000 0.249 270 D C 0.110 176.304 176.300 -0.177 0.000 1.313 270 D CA -0.233 53.565 54.000 -0.337 0.000 0.815 270 D CB -0.464 40.225 40.800 -0.186 0.000 1.077 270 D HN 0.267 nan 8.370 nan 0.000 0.492 271 R N 0.057 120.400 120.500 -0.261 0.000 2.561 271 R HA 0.575 4.921 4.340 0.010 0.000 0.297 271 R C -1.612 174.497 176.300 -0.318 0.000 0.969 271 R CA -0.550 55.440 56.100 -0.183 0.000 0.879 271 R CB 1.173 31.347 30.300 -0.210 0.000 1.178 271 R HN -0.165 nan 8.270 nan 0.000 0.445 272 F N 1.449 121.384 119.950 -0.025 0.000 2.575 272 F HA 0.789 5.322 4.527 0.009 0.000 0.330 272 F C 0.086 175.932 175.800 0.077 0.000 1.056 272 F CA -0.622 57.402 58.000 0.039 0.000 0.964 272 F CB 2.422 41.471 39.000 0.082 0.000 1.258 272 F HN 0.595 nan 8.300 nan 0.000 0.484 273 A N 2.012 125.069 122.820 0.395 0.000 2.475 273 A HA 0.909 5.235 4.320 0.010 0.000 0.301 273 A C -1.377 176.487 177.584 0.467 0.000 1.059 273 A CA -0.564 51.720 52.037 0.412 0.000 0.710 273 A CB 1.349 20.545 19.000 0.326 0.000 1.288 273 A HN 0.679 nan 8.150 nan 0.000 0.408 274 I N 1.404 122.213 120.570 0.398 0.000 2.722 274 I HA 0.412 4.588 4.170 0.010 0.000 0.295 274 I C -1.147 175.143 176.117 0.289 0.000 1.161 274 I CA -0.406 61.104 61.300 0.350 0.000 1.032 274 I CB 2.319 40.481 38.000 0.271 0.000 1.244 274 I HN 0.549 nan 8.210 nan 0.000 0.421 275 I N 4.897 125.635 120.570 0.280 0.000 2.493 275 I HA 0.596 4.772 4.170 0.010 0.000 0.298 275 I C -0.560 175.634 176.117 0.128 0.000 0.998 275 I CA -0.539 60.890 61.300 0.215 0.000 1.137 275 I CB 1.800 39.969 38.000 0.281 0.000 1.310 275 I HN 0.678 nan 8.210 nan 0.000 0.445 276 C N 3.432 122.768 119.300 0.060 0.000 3.239 276 C HA 0.636 5.102 4.460 0.010 0.000 0.329 276 C C -1.225 173.733 174.990 -0.054 0.000 1.252 276 C CA -1.164 57.805 59.018 -0.082 0.000 1.323 276 C CB 1.638 29.158 27.740 -0.366 0.000 1.663 276 C HN 0.903 nan 8.230 nan 0.000 0.487 277 K N 1.651 121.991 120.400 -0.099 0.000 2.274 277 K HA 0.814 5.140 4.320 0.010 0.000 0.262 277 K C -0.781 175.764 176.600 -0.092 0.000 0.961 277 K CA -0.070 56.198 56.287 -0.031 0.000 0.833 277 K CB 1.823 34.316 32.500 -0.013 0.000 1.102 277 K HN 0.892 nan 8.250 nan 0.000 0.436 278 S N 2.059 117.757 115.700 -0.004 0.000 2.543 278 S HA 0.123 4.599 4.470 0.010 0.000 0.273 278 S C -0.587 174.043 174.600 0.050 0.000 1.152 278 S CA -0.721 57.453 58.200 -0.043 0.000 0.910 278 S CB 1.451 64.538 63.200 -0.188 0.000 1.105 278 S HN 0.742 nan 8.310 nan 0.000 0.465 279 E N 2.251 122.471 120.200 0.034 0.000 2.403 279 E HA 0.146 4.501 4.350 0.010 0.000 0.187 279 E C -0.254 176.371 176.600 0.041 0.000 1.073 279 E CA -0.053 56.377 56.400 0.050 0.000 0.888 279 E CB 0.053 29.775 29.700 0.036 0.000 1.035 279 E HN 0.389 nan 8.360 nan 0.000 0.471 280 N N 0.635 119.347 118.700 0.020 0.000 3.091 280 N HA 0.007 4.753 4.740 0.010 0.000 0.185 280 N C -0.154 175.341 175.510 -0.025 0.000 1.398 280 N CA -0.063 52.991 53.050 0.007 0.000 0.938 280 N CB -0.189 38.312 38.487 0.024 0.000 1.605 280 N HN -0.012 nan 8.380 nan 0.000 0.597 281 I N 0.908 121.396 120.570 -0.136 0.000 2.208 281 I HA -0.219 3.957 4.170 0.010 0.000 0.245 281 I C 2.192 178.227 176.117 -0.136 0.000 1.097 281 I CA 2.226 63.375 61.300 -0.252 0.000 1.363 281 I CB -0.232 37.295 38.000 -0.787 0.000 1.051 281 I HN 0.570 nan 8.210 nan 0.000 0.413 282 S N -0.632 115.005 115.700 -0.104 0.000 2.383 282 S HA -0.280 4.196 4.470 0.010 0.000 0.229 282 S C 1.941 176.484 174.600 -0.096 0.000 1.030 282 S CA 1.639 59.798 58.200 -0.068 0.000 1.002 282 S CB -0.925 62.319 63.200 0.073 0.000 0.829 282 S HN 0.650 nan 8.310 nan 0.000 0.467 283 D N 0.240 120.621 120.400 -0.033 0.000 2.117 283 D HA -0.078 4.567 4.640 0.010 0.000 0.198 283 D C 1.624 177.890 176.300 -0.057 0.000 0.982 283 D CA 1.004 54.985 54.000 -0.031 0.000 0.828 283 D CB -0.394 40.409 40.800 0.005 0.000 0.967 283 D HN 0.385 nan 8.370 nan 0.000 0.464 284 F N 1.045 120.905 119.950 -0.150 0.000 2.046 284 F HA -0.141 4.391 4.527 0.009 0.000 0.297 284 F C 2.052 177.731 175.800 -0.203 0.000 1.123 284 F CA 1.582 59.492 58.000 -0.150 0.000 1.199 284 F CB -0.450 38.465 39.000 -0.143 0.000 0.972 284 F HN 0.001 nan 8.300 nan 0.000 0.474 285 I N 0.145 120.604 120.570 -0.185 0.000 2.194 285 I HA -0.328 3.848 4.170 0.010 0.000 0.246 285 I C 2.307 178.141 176.117 -0.471 0.000 1.093 285 I CA 1.855 62.917 61.300 -0.396 0.000 1.355 285 I CB -0.623 37.031 38.000 -0.576 0.000 1.046 285 I HN 0.285 nan 8.210 nan 0.000 0.413 286 E N 0.378 120.335 120.200 -0.405 0.000 2.051 286 E HA -0.126 4.230 4.350 0.010 0.000 0.192 286 E C 1.231 177.693 176.600 -0.230 0.000 0.991 286 E CA 0.750 56.999 56.400 -0.251 0.000 0.799 286 E CB 0.026 29.655 29.700 -0.119 0.000 0.748 286 E HN 0.410 nan 8.360 nan 0.000 0.449 290 S N 0.027 115.630 115.700 -0.162 0.000 2.383 290 S HA -0.214 4.262 4.470 0.010 0.000 0.229 290 S C 1.551 176.060 174.600 -0.151 0.000 1.030 290 S CA 1.673 59.798 58.200 -0.125 0.000 1.002 290 S CB -0.350 62.784 63.200 -0.109 0.000 0.829 290 S HN 0.570 nan 8.310 nan 0.000 0.467 291 Q N 0.912 120.595 119.800 -0.196 0.000 2.123 291 Q HA 0.146 4.492 4.340 0.010 0.000 0.199 291 Q C 2.305 178.173 176.000 -0.220 0.000 0.966 291 Q CA 1.250 56.934 55.803 -0.199 0.000 0.845 291 Q CB -0.429 28.181 28.738 -0.214 0.000 0.907 291 Q HN 0.544 nan 8.270 nan 0.000 0.439 292 L N -0.029 121.020 121.223 -0.290 0.000 2.131 292 L HA -0.121 4.225 4.340 0.010 0.000 0.206 292 L C 1.979 178.773 176.870 -0.128 0.000 1.087 292 L CA 0.242 54.863 54.840 -0.366 0.000 0.767 292 L CB -0.255 41.227 42.059 -0.961 0.000 0.917 292 L HN 0.233 nan 8.230 nan 0.000 0.441 293 L N -0.085 121.087 121.223 -0.086 0.000 2.191 293 L HA -0.067 4.279 4.340 0.010 0.000 0.212 293 L C 0.957 177.842 176.870 0.024 0.000 1.103 293 L CA 0.972 55.872 54.840 0.100 0.000 0.769 293 L CB -0.985 41.107 42.059 0.055 0.000 0.908 293 L HN 0.121 nan 8.230 nan 0.000 0.438 294 L N 0.923 122.080 121.223 -0.109 0.000 2.540 294 L HA 0.043 4.389 4.340 0.010 0.000 0.276 294 L C -1.605 175.075 176.870 -0.317 0.000 1.212 294 L CA -0.936 53.798 54.840 -0.176 0.000 0.893 294 L CB -0.791 41.145 42.059 -0.204 0.000 1.138 294 L HN -0.012 nan 8.230 nan 0.000 0.491 295 P HA -0.078 nan 4.420 nan 0.000 0.271 295 P C -1.446 175.611 177.300 -0.405 0.000 1.212 295 P CA 0.558 63.560 63.100 -0.163 0.000 0.788 295 P CB 0.247 31.910 31.700 -0.062 0.000 0.865 296 Y N -0.217 120.094 120.300 0.019 0.000 2.485 296 Y HA 0.412 4.968 4.550 0.010 0.000 0.345 296 Y C 0.369 176.270 175.900 0.002 0.000 0.998 296 Y CA -0.416 57.704 58.100 0.033 0.000 1.059 296 Y CB 1.357 39.828 38.460 0.018 0.000 1.234 296 Y HN 0.209 nan 8.280 nan 0.000 0.461 297 N N 1.298 120.108 118.700 0.182 0.000 2.621 297 N HA 0.446 5.192 4.740 0.010 0.000 0.237 297 N C -1.713 173.868 175.510 0.118 0.000 0.997 297 N CA -0.381 52.730 53.050 0.101 0.000 0.918 297 N CB 1.282 39.815 38.487 0.076 0.000 1.122 297 N HN 0.235 nan 8.380 nan 0.000 0.510 298 V N 2.244 122.136 119.914 -0.036 0.000 2.293 298 V HA 0.344 4.470 4.120 0.010 0.000 0.275 298 V C 0.561 176.602 176.094 -0.088 0.000 1.021 298 V CA -0.949 61.257 62.300 -0.156 0.000 0.815 298 V CB 0.443 32.065 31.823 -0.335 0.000 1.025 298 V HN 0.872 nan 8.190 nan 0.000 0.448 299 N N 4.259 122.953 118.700 -0.011 0.000 2.727 299 N HA -0.189 4.556 4.740 0.010 0.000 0.251 299 N C 1.144 176.651 175.510 -0.005 0.000 1.040 299 N CA 1.611 54.660 53.050 -0.002 0.000 0.712 299 N CB -1.078 37.399 38.487 -0.016 0.000 0.912 299 N HN 1.592 nan 8.380 nan 0.000 0.545 300 G N -0.831 107.973 108.800 0.007 0.000 2.228 300 G HA2 -0.385 3.580 3.960 0.010 0.000 0.270 300 G HA3 -0.385 3.580 3.960 0.010 0.000 0.270 300 G C 0.038 174.934 174.900 -0.006 0.000 0.976 300 G CA 0.510 45.614 45.100 0.006 0.000 0.636 300 G HN 0.698 nan 8.290 nan 0.000 0.542 301 N N 0.292 118.970 118.700 -0.037 0.000 2.458 301 N HA 0.395 5.141 4.740 0.010 0.000 0.270 301 N C -0.476 174.990 175.510 -0.073 0.000 1.102 301 N CA -0.225 52.784 53.050 -0.068 0.000 0.967 301 N CB 1.636 40.018 38.487 -0.176 0.000 1.078 301 N HN 0.162 nan 8.380 nan 0.000 0.471 302 L N 4.292 125.497 121.223 -0.030 0.000 2.260 302 L HA 0.450 4.796 4.340 0.010 0.000 0.289 302 L C -0.384 176.481 176.870 -0.008 0.000 1.057 302 L CA -0.187 54.649 54.840 -0.007 0.000 0.811 302 L CB 0.251 42.319 42.059 0.014 0.000 1.184 302 L HN 0.405 nan 8.230 nan 0.000 0.429 303 I N 5.294 125.862 120.570 -0.003 0.000 2.382 303 I HA 0.405 4.581 4.170 0.010 0.000 0.286 303 I C 0.020 176.228 176.117 0.152 0.000 1.002 303 I CA -0.720 60.591 61.300 0.017 0.000 1.135 303 I CB 1.175 39.082 38.000 -0.156 0.000 1.288 303 I HN 0.458 nan 8.210 nan 0.000 0.448 304 R N 5.328 125.910 120.500 0.137 0.000 2.297 304 R HA 0.616 4.962 4.340 0.010 0.000 0.308 304 R C -0.695 175.688 176.300 0.137 0.000 1.029 304 R CA -0.492 55.697 56.100 0.148 0.000 0.929 304 R CB 1.743 32.102 30.300 0.100 0.000 1.046 304 R HN 0.552 nan 8.270 nan 0.000 0.461 305 V N 0.063 120.082 119.914 0.174 0.000 2.925 305 V HA 0.545 4.670 4.120 0.010 0.000 0.311 305 V C -0.836 175.250 176.094 -0.014 0.000 1.104 305 V CA -1.097 61.206 62.300 0.004 0.000 0.954 305 V CB 2.327 34.054 31.823 -0.161 0.000 1.022 305 V HN 0.750 nan 8.190 nan 0.000 0.427 306 N N 2.389 120.988 118.700 -0.168 0.000 2.459 306 N HA 0.884 5.630 4.740 0.010 0.000 0.288 306 N C -1.388 173.945 175.510 -0.295 0.000 1.186 306 N CA -0.430 52.603 53.050 -0.028 0.000 0.917 306 N CB 1.706 40.211 38.487 0.028 0.000 1.219 306 N HN 0.661 nan 8.380 nan 0.000 0.525 307 F N -0.674 119.311 119.950 0.058 0.000 2.790 307 F HA 0.562 5.094 4.527 0.009 0.000 0.337 307 F C -0.196 175.647 175.800 0.071 0.000 1.163 307 F CA -0.818 57.220 58.000 0.063 0.000 0.997 307 F CB 1.343 40.380 39.000 0.062 0.000 1.437 307 F HN 0.245 nan 8.300 nan 0.000 0.512 308 N N 0.287 119.175 118.700 0.313 0.000 2.405 308 N HA 0.604 5.349 4.740 0.010 0.000 0.274 308 N C -1.884 173.762 175.510 0.226 0.000 1.170 308 N CA -0.330 52.851 53.050 0.219 0.000 0.848 308 N CB 2.983 41.562 38.487 0.154 0.000 1.629 308 N HN 0.430 nan 8.380 nan 0.000 0.481 309 I N 0.291 120.989 120.570 0.212 0.000 2.647 309 I HA 0.530 4.705 4.170 0.010 0.000 0.295 309 I C 0.156 176.387 176.117 0.190 0.000 1.078 309 I CA -0.829 60.594 61.300 0.206 0.000 1.048 309 I CB 2.474 40.565 38.000 0.152 0.000 1.239 309 I HN 0.490 nan 8.210 nan 0.000 0.421 310 G N 3.821 112.733 108.800 0.188 0.000 2.609 310 G HA2 0.778 4.744 3.960 0.010 0.000 0.308 310 G HA3 0.778 4.744 3.960 0.010 0.000 0.308 310 G C -1.347 173.603 174.900 0.083 0.000 1.369 310 G CA -0.393 44.773 45.100 0.109 0.000 0.958 310 G HN 0.761 nan 8.290 nan 0.000 0.499 311 A N 0.891 123.738 122.820 0.043 0.000 2.423 311 A HA 1.026 5.352 4.320 0.010 0.000 0.304 311 A C -0.297 177.364 177.584 0.128 0.000 1.104 311 A CA -0.314 51.766 52.037 0.072 0.000 0.757 311 A CB 2.025 21.071 19.000 0.076 0.000 1.313 311 A HN 2.185 nan 8.150 nan 0.000 0.423 312 A N 0.616 123.541 122.820 0.175 0.000 2.459 312 A HA 0.629 4.955 4.320 0.010 0.000 0.296 312 A C -0.695 177.002 177.584 0.188 0.000 1.039 312 A CA -0.431 51.734 52.037 0.214 0.000 0.698 312 A CB 1.046 20.116 19.000 0.116 0.000 1.261 312 A HN 0.909 nan 8.150 nan 0.000 0.405 313 Q N 2.303 122.181 119.800 0.129 0.000 2.281 313 Q HA 0.289 4.634 4.340 0.010 0.000 0.267 313 Q C -0.494 175.387 176.000 -0.197 0.000 1.053 313 Q CA -0.072 55.572 55.803 -0.265 0.000 0.905 313 Q CB 0.083 28.659 28.738 -0.271 0.000 1.195 313 Q HN 0.657 nan 8.270 nan 0.000 0.398 314 I N 4.823 125.254 120.570 -0.232 0.000 3.051 314 I HA -0.155 4.021 4.170 0.010 0.000 0.290 314 I C 0.304 176.341 176.117 -0.133 0.000 1.166 314 I CA 0.672 61.886 61.300 -0.143 0.000 1.479 314 I CB -0.308 37.620 38.000 -0.120 0.000 1.505 314 I HN 0.647 nan 8.210 nan 0.000 0.654 321 A N 0.773 123.582 122.820 -0.019 0.000 1.902 321 A HA 0.237 4.563 4.320 0.010 0.000 0.217 321 A C 2.407 179.993 177.584 0.002 0.000 1.181 321 A CA 2.471 54.502 52.037 -0.011 0.000 0.623 321 A CB -1.024 17.976 19.000 0.000 0.000 0.818 321 A HN 1.672 nan 8.150 nan 0.000 0.443 322 A N 0.626 123.451 122.820 0.007 0.000 1.873 322 A HA -0.306 4.020 4.320 0.010 0.000 0.218 322 A C 1.883 179.473 177.584 0.010 0.000 1.193 322 A CA 2.082 54.129 52.037 0.017 0.000 0.629 322 A CB -1.111 17.896 19.000 0.012 0.000 0.826 322 A HN 0.738 nan 8.150 nan 0.000 0.447 323 N N -0.681 118.014 118.700 -0.009 0.000 2.149 323 N HA -0.009 4.737 4.740 0.010 0.000 0.188 323 N C 0.927 176.416 175.510 -0.035 0.000 1.019 323 N CA 0.350 53.386 53.050 -0.023 0.000 0.857 323 N CB -0.262 38.204 38.487 -0.035 0.000 0.997 323 N HN 0.474 nan 8.380 nan 0.000 0.426 327 R N 0.664 121.160 120.500 -0.007 0.000 2.090 327 R HA 0.035 4.381 4.340 0.010 0.000 0.228 327 R C 1.536 177.919 176.300 0.138 0.000 1.110 327 R CA 1.709 57.822 56.100 0.021 0.000 0.973 327 R CB -0.095 30.179 30.300 -0.044 0.000 0.869 327 R HN 0.220 nan 8.270 nan 0.000 0.440 328 C N 0.349 119.580 119.300 -0.114 0.000 2.457 328 C HA -0.057 4.409 4.460 0.010 0.000 0.278 328 C C 2.196 177.167 174.990 -0.032 0.000 1.309 328 C CA 0.953 59.790 59.018 -0.302 0.000 1.735 328 C CB -0.626 26.350 27.740 -1.273 0.000 1.992 328 C HN 0.609 nan 8.230 nan 0.000 0.493 329 D N 0.242 120.718 120.400 0.126 0.000 2.144 329 D HA -0.123 4.523 4.640 0.010 0.000 0.199 329 D C 2.081 178.522 176.300 0.235 0.000 0.984 329 D CA 0.921 55.127 54.000 0.344 0.000 0.834 329 D CB -0.272 40.730 40.800 0.337 0.000 0.955 329 D HN 0.421 nan 8.370 nan 0.000 0.465 330 L N -0.218 121.141 121.223 0.227 0.000 2.056 330 L HA -0.074 4.272 4.340 0.010 0.000 0.207 330 L C 2.298 179.333 176.870 0.275 0.000 1.078 330 L CA 1.297 56.293 54.840 0.262 0.000 0.749 330 L CB -0.393 41.845 42.059 0.300 0.000 0.901 330 L HN 0.131 nan 8.230 nan 0.000 0.433 331 A N -0.399 122.583 122.820 0.269 0.000 1.933 331 A HA -0.242 4.084 4.320 0.010 0.000 0.218 331 A C 2.082 179.642 177.584 -0.040 0.000 1.175 331 A CA 1.601 53.541 52.037 -0.163 0.000 0.628 331 A CB -0.656 18.152 19.000 -0.321 0.000 0.814 331 A HN 0.419 nan 8.150 nan 0.000 0.444 332 L N -0.026 121.254 121.223 0.094 0.000 2.093 332 L HA -0.032 4.314 4.340 0.010 0.000 0.208 332 L C 2.191 179.123 176.870 0.103 0.000 1.085 332 L CA 1.428 56.348 54.840 0.133 0.000 0.755 332 L CB -0.476 41.725 42.059 0.236 0.000 0.904 332 L HN 0.441 nan 8.230 nan 0.000 0.435 333 I N -0.736 119.900 120.570 0.110 0.000 2.179 333 I HA -0.276 3.899 4.170 0.010 0.000 0.242 333 I C 2.312 178.465 176.117 0.059 0.000 1.088 333 I CA 0.930 62.283 61.300 0.089 0.000 1.357 333 I CB -0.471 37.589 38.000 0.100 0.000 1.051 333 I HN 0.194 nan 8.210 nan 0.000 0.409 334 K N 1.117 121.544 120.400 0.045 0.000 2.063 334 K HA -0.125 4.201 4.320 0.010 0.000 0.208 334 K C 2.185 178.777 176.600 -0.013 0.000 1.048 334 K CA 1.587 57.880 56.287 0.010 0.000 0.928 334 K CB -0.666 31.818 32.500 -0.027 0.000 0.713 334 K HN 0.332 nan 8.250 nan 0.000 0.442 335 A N 2.058 124.869 122.820 -0.015 0.000 1.877 335 A HA -0.193 4.133 4.320 0.010 0.000 0.216 335 A C 2.084 179.680 177.584 0.019 0.000 1.186 335 A CA 1.728 53.761 52.037 -0.008 0.000 0.620 335 A CB -0.334 18.684 19.000 0.031 0.000 0.822 335 A HN 0.311 nan 8.150 nan 0.000 0.443 336 K N -0.313 120.112 120.400 0.041 0.000 2.097 336 K HA -0.133 4.193 4.320 0.010 0.000 0.205 336 K C 1.840 178.457 176.600 0.029 0.000 1.050 336 K CA 1.419 57.732 56.287 0.043 0.000 0.938 336 K CB -0.186 32.346 32.500 0.054 0.000 0.718 336 K HN 0.604 nan 8.250 nan 0.000 0.442 337 E N 0.807 121.021 120.200 0.025 0.000 2.204 337 E HA -0.199 4.157 4.350 0.010 0.000 0.195 337 E C 1.858 178.463 176.600 0.008 0.000 0.990 337 E CA 0.921 57.332 56.400 0.019 0.000 0.821 337 E CB 0.126 29.838 29.700 0.020 0.000 0.750 337 E HN 0.200 nan 8.360 nan 0.000 0.477 338 E N -0.222 119.977 120.200 -0.001 0.000 2.028 338 E HA 0.012 4.368 4.350 0.010 0.000 0.190 338 E C 0.575 177.173 176.600 -0.004 0.000 0.984 338 E CA 1.179 57.572 56.400 -0.013 0.000 0.800 338 E CB 0.242 29.920 29.700 -0.037 0.000 0.758 338 E HN 0.238 nan 8.360 nan 0.000 0.448 339 G N -1.861 106.943 108.800 0.007 0.000 2.337 339 G HA2 0.153 4.119 3.960 0.010 0.000 0.298 339 G HA3 0.153 4.119 3.960 0.010 0.000 0.298 339 G C -1.450 173.469 174.900 0.032 0.000 1.335 339 G CA -0.697 44.413 45.100 0.016 0.000 0.875 339 G HN 0.103 nan 8.290 nan 0.000 0.579 340 L N 0.660 121.906 121.223 0.038 0.000 2.485 340 L HA 0.196 4.542 4.340 0.010 0.000 0.275 340 L C 1.243 178.161 176.870 0.079 0.000 1.207 340 L CA 0.744 55.618 54.840 0.057 0.000 0.855 340 L CB 0.209 42.297 42.059 0.048 0.000 1.114 340 L HN 0.900 nan 8.230 nan 0.000 0.485 341 N N 0.144 118.917 118.700 0.122 0.000 2.741 341 N HA -0.210 4.535 4.740 0.010 0.000 0.251 341 N C -0.455 175.139 175.510 0.140 0.000 1.112 341 N CA 0.407 53.550 53.050 0.155 0.000 0.750 341 N CB -0.667 37.903 38.487 0.137 0.000 1.119 341 N HN 0.553 nan 8.380 nan 0.000 0.561 342 E N 0.413 120.678 120.200 0.109 0.000 2.222 342 E HA 0.559 4.915 4.350 0.010 0.000 0.272 342 E C -0.691 175.978 176.600 0.114 0.000 0.982 342 E CA -0.737 55.696 56.400 0.055 0.000 0.842 342 E CB 0.734 30.425 29.700 -0.015 0.000 1.144 342 E HN 0.259 nan 8.360 nan 0.000 0.397 343 Y N -0.145 120.154 120.300 -0.002 0.000 2.605 343 Y HA 0.830 5.386 4.550 0.010 0.000 0.343 343 Y C -1.353 174.514 175.900 -0.055 0.000 1.036 343 Y CA -1.291 56.800 58.100 -0.014 0.000 1.065 343 Y CB 1.185 39.638 38.460 -0.011 0.000 1.288 343 Y HN 0.167 nan 8.280 nan 0.000 0.481 344 V N 3.964 123.901 119.914 0.038 0.000 2.733 344 V HA 0.396 4.522 4.120 0.010 0.000 0.306 344 V C -0.967 175.069 176.094 -0.097 0.000 1.084 344 V CA -0.741 61.476 62.300 -0.138 0.000 0.905 344 V CB 1.781 33.438 31.823 -0.277 0.000 1.010 344 V HN 0.646 nan 8.190 nan 0.000 0.424 345 I N 3.978 124.504 120.570 -0.074 0.000 2.460 345 I HA 0.539 4.715 4.170 0.010 0.000 0.298 345 I C -0.708 175.382 176.117 -0.045 0.000 0.989 345 I CA -0.660 60.635 61.300 -0.010 0.000 1.173 345 I CB 1.427 39.474 38.000 0.080 0.000 1.338 345 I HN 0.363 nan 8.210 nan 0.000 0.456 346 F N 4.518 124.530 119.950 0.102 0.000 2.426 346 F HA 0.501 5.032 4.527 0.006 0.000 0.348 346 F C 0.349 176.206 175.800 0.094 0.000 1.124 346 F CA -0.864 57.180 58.000 0.074 0.000 1.008 346 F CB 1.358 40.382 39.000 0.040 0.000 1.139 346 F HN 0.253 nan 8.300 nan 0.000 0.452 347 K N 4.887 125.475 120.400 0.314 0.000 2.443 347 K HA 0.496 4.822 4.320 0.010 0.000 0.252 347 K C -2.560 174.103 176.600 0.104 0.000 0.933 347 K CA -1.776 54.622 56.287 0.186 0.000 0.792 347 K CB 2.552 35.158 32.500 0.177 0.000 1.185 347 K HN 0.263 nan 8.250 nan 0.000 0.425 351 E N 2.374 122.605 120.200 0.052 0.000 2.372 351 E HA 0.481 4.837 4.350 0.010 0.000 0.279 351 E C -1.442 175.412 176.600 0.424 0.000 0.946 351 E CA -0.955 55.559 56.400 0.191 0.000 0.769 351 E CB 2.428 32.196 29.700 0.112 0.000 1.230 351 E HN 0.698 nan 8.360 nan 0.000 0.442 352 I N 1.147 121.931 120.570 0.357 0.000 2.452 352 I HA 0.261 4.436 4.170 0.010 0.000 0.287 352 I C -0.016 176.154 176.117 0.088 0.000 1.079 352 I CA -0.086 61.319 61.300 0.174 0.000 1.387 352 I CB 0.260 38.291 38.000 0.052 0.000 1.404 352 I HN 0.688 nan 8.210 nan 0.000 0.522 353 Q N 0.000 119.834 119.800 0.057 0.000 2.315 353 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 353 Q CA 0.000 55.837 55.803 0.057 0.000 1.022 353 Q CB 0.000 28.797 28.738 0.098 0.000 1.108 353 Q HN 0.000 nan 8.270 nan 0.000 0.481