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 2zmf_1_A DATA FIRST_RESID 246 DATA SEQUENCE QTELNDFLLD VSKTYFDNIV AIDSLLEHIX IYAKNLVNAD RCALFQVDHK DATA SEQUENCE NKELYSDLFD IGEEKEGKPV FKKTKEIRFS IEKGIAGQVA RTGEVLNIPD DATA SEQUENCE AYADPRFNRE VDLYTGYTTR NILCXPIVSR GSVIGVVQXV NKISGSAFSK DATA SEQUENCE TDENNFKXFA VFCALALHCA NXYHRIR 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 246 Q HA 0.000 nan 4.340 nan 0.000 0.214 246 Q C 0.000 176.046 176.000 0.076 0.000 1.003 246 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 246 Q CB 0.000 28.786 28.738 0.081 0.000 1.108 247 T N 2.201 116.796 114.554 0.067 0.000 2.665 247 T HA -0.199 4.152 4.350 0.001 0.000 0.268 247 T C 0.774 175.528 174.700 0.090 0.000 1.035 247 T CA 2.183 64.322 62.100 0.064 0.000 1.151 247 T CB -0.024 68.876 68.868 0.053 0.000 0.862 247 T HN 0.665 nan 8.240 nan 0.000 0.438 248 E N 0.564 120.840 120.200 0.128 0.000 2.077 248 E HA -0.085 4.265 4.350 0.001 0.000 0.193 248 E C 2.146 178.888 176.600 0.238 0.000 0.989 248 E CA 0.833 57.353 56.400 0.201 0.000 0.800 248 E CB -0.281 29.565 29.700 0.242 0.000 0.746 248 E HN 0.275 nan 8.360 nan 0.000 0.452 249 L N 1.537 122.898 121.223 0.229 0.000 2.017 249 L HA -0.178 4.163 4.340 0.001 0.000 0.208 249 L C 1.583 178.492 176.870 0.065 0.000 1.073 249 L CA 1.721 56.650 54.840 0.148 0.000 0.745 249 L CB -0.434 41.738 42.059 0.188 0.000 0.894 249 L HN -0.022 nan 8.230 nan 0.000 0.432 250 N N 0.524 119.262 118.700 0.063 0.000 2.036 250 N HA -0.247 4.494 4.740 0.001 0.000 0.199 250 N C 1.553 177.064 175.510 0.002 0.000 1.036 250 N CA 1.940 55.007 53.050 0.027 0.000 0.870 250 N CB -0.779 37.726 38.487 0.029 0.000 1.055 250 N HN 0.432 nan 8.380 nan 0.000 0.436 251 D N -0.224 120.190 120.400 0.023 0.000 2.116 251 D HA -0.171 4.469 4.640 0.001 0.000 0.193 251 D C 1.812 178.089 176.300 -0.038 0.000 0.998 251 D CA 0.723 54.727 54.000 0.006 0.000 0.836 251 D CB -0.565 40.263 40.800 0.047 0.000 0.951 251 D HN 0.309 nan 8.370 nan 0.000 0.449 252 F N 0.762 120.567 119.950 -0.243 0.000 2.146 252 F HA -0.181 4.347 4.527 0.001 0.000 0.298 252 F C 2.011 177.624 175.800 -0.311 0.000 1.096 252 F CA 0.742 58.493 58.000 -0.415 0.000 1.275 252 F CB 0.004 38.431 39.000 -0.956 0.000 1.008 252 F HN -0.134 nan 8.300 nan 0.000 0.480 253 L N 0.657 121.708 121.223 -0.287 0.000 2.046 253 L HA -0.208 4.132 4.340 0.001 0.000 0.208 253 L C 2.276 179.000 176.870 -0.243 0.000 1.077 253 L CA 1.583 56.247 54.840 -0.293 0.000 0.747 253 L CB -1.355 40.649 42.059 -0.091 0.000 0.896 253 L HN 0.263 nan 8.230 nan 0.000 0.432 254 L N -0.979 120.140 121.223 -0.173 0.000 2.131 254 L HA -0.217 4.123 4.340 0.001 0.000 0.210 254 L C 2.090 178.849 176.870 -0.185 0.000 1.092 254 L CA 0.995 55.752 54.840 -0.138 0.000 0.759 254 L CB -0.551 41.454 42.059 -0.090 0.000 0.903 254 L HN 0.269 nan 8.230 nan 0.000 0.435 255 D N -0.375 119.844 120.400 -0.302 0.000 2.162 255 D HA -0.118 4.522 4.640 0.001 0.000 0.203 255 D C 2.299 178.358 176.300 -0.403 0.000 0.967 255 D CA 1.555 55.312 54.000 -0.406 0.000 0.840 255 D CB -0.092 40.289 40.800 -0.698 0.000 0.972 255 D HN 0.313 nan 8.370 nan 0.000 0.482 256 V N 0.236 119.861 119.914 -0.481 0.000 2.407 256 V HA -0.192 3.929 4.120 0.001 0.000 0.248 256 V C 2.153 178.272 176.094 0.041 0.000 1.055 256 V CA 2.167 64.315 62.300 -0.254 0.000 1.049 256 V CB -0.861 30.774 31.823 -0.314 0.000 0.662 256 V HN 0.091 nan 8.190 nan 0.000 0.455 257 S N -0.058 115.638 115.700 -0.005 0.000 2.395 257 S HA -0.030 4.440 4.470 0.001 0.000 0.225 257 S C 1.896 176.570 174.600 0.124 0.000 1.027 257 S CA 0.941 59.194 58.200 0.089 0.000 0.965 257 S CB -0.418 62.785 63.200 0.006 0.000 0.812 257 S HN 0.508 nan 8.310 nan 0.000 0.482 258 K N 1.750 122.177 120.400 0.045 0.000 2.063 258 K HA 0.019 4.339 4.320 0.001 0.000 0.208 258 K C 2.295 178.978 176.600 0.138 0.000 1.048 258 K CA 1.784 58.127 56.287 0.094 0.000 0.928 258 K CB -1.209 31.309 32.500 0.030 0.000 0.713 258 K HN 0.406 nan 8.250 nan 0.000 0.442 259 T N -0.244 114.354 114.554 0.073 0.000 2.684 259 T HA -0.159 4.191 4.350 0.001 0.000 0.267 259 T C 1.526 176.201 174.700 -0.041 0.000 1.036 259 T CA 1.628 63.740 62.100 0.019 0.000 1.148 259 T CB -0.424 68.435 68.868 -0.015 0.000 0.863 259 T HN 0.179 nan 8.240 nan 0.000 0.436 260 Y N -0.161 120.155 120.300 0.027 0.000 2.293 260 Y HA 0.046 4.596 4.550 0.000 0.000 0.291 260 Y C 2.017 177.923 175.900 0.009 0.000 1.137 260 Y CA 0.624 58.717 58.100 -0.012 0.000 1.202 260 Y CB -0.424 38.019 38.460 -0.028 0.000 0.990 260 Y HN 0.218 nan 8.280 nan 0.000 0.537 261 F N 0.843 120.849 119.950 0.093 0.000 2.186 261 F HA -0.172 4.355 4.527 0.000 0.000 0.299 261 F C 1.696 177.502 175.800 0.011 0.000 1.090 261 F CA 1.618 59.640 58.000 0.037 0.000 1.307 261 F CB -0.141 38.872 39.000 0.021 0.000 1.019 261 F HN -0.045 nan 8.300 nan 0.000 0.489 262 D N -0.463 119.938 120.400 0.001 0.000 2.271 262 D HA -0.007 4.633 4.640 0.001 0.000 0.206 262 D C 0.239 176.472 176.300 -0.111 0.000 0.967 262 D CA 0.518 54.471 54.000 -0.078 0.000 0.867 262 D CB -0.128 40.698 40.800 0.043 0.000 0.960 262 D HN 0.268 nan 8.370 nan 0.000 0.509 263 N N 0.149 118.791 118.700 -0.097 0.000 2.430 263 N HA 0.254 4.994 4.740 0.001 0.000 0.298 263 N C 0.974 176.422 175.510 -0.103 0.000 1.130 263 N CA -0.408 52.584 53.050 -0.097 0.000 0.894 263 N CB 2.478 40.901 38.487 -0.108 0.000 1.209 263 N HN -0.146 nan 8.380 nan 0.000 0.503 264 I N 0.519 121.042 120.570 -0.078 0.000 2.339 264 I HA -0.064 4.106 4.170 0.001 0.000 0.245 264 I C 0.521 176.611 176.117 -0.045 0.000 1.096 264 I CA 0.937 62.202 61.300 -0.058 0.000 1.408 264 I CB 0.343 38.324 38.000 -0.032 0.000 1.092 264 I HN 0.198 nan 8.210 nan 0.000 0.423 265 V N 1.312 121.200 119.914 -0.043 0.000 2.357 265 V HA 0.384 4.504 4.120 0.001 0.000 0.281 265 V C 0.801 176.843 176.094 -0.088 0.000 1.015 265 V CA -0.364 61.916 62.300 -0.035 0.000 0.827 265 V CB 1.083 32.910 31.823 0.006 0.000 1.018 265 V HN 0.242 nan 8.190 nan 0.000 0.432 266 A N 4.711 127.427 122.820 -0.173 0.000 2.121 266 A HA -0.056 4.265 4.320 0.001 0.000 0.218 266 A C 2.028 179.501 177.584 -0.186 0.000 1.154 266 A CA 0.878 52.741 52.037 -0.291 0.000 0.679 266 A CB -0.245 18.292 19.000 -0.772 0.000 0.795 266 A HN 0.652 nan 8.150 nan 0.000 0.458 267 I N 0.980 121.488 120.570 -0.103 0.000 2.093 267 I HA -0.321 3.850 4.170 0.001 0.000 0.239 267 I C 1.735 177.845 176.117 -0.011 0.000 1.026 267 I CA 2.435 63.715 61.300 -0.032 0.000 1.295 267 I CB -0.917 37.080 38.000 -0.005 0.000 1.007 267 I HN 0.352 nan 8.210 nan 0.000 0.401 268 D N -0.327 120.062 120.400 -0.020 0.000 2.117 268 D HA -0.155 4.485 4.640 0.001 0.000 0.197 268 D C 2.348 178.637 176.300 -0.018 0.000 0.987 268 D CA 1.610 55.605 54.000 -0.009 0.000 0.829 268 D CB -0.270 40.523 40.800 -0.012 0.000 0.961 268 D HN 0.330 nan 8.370 nan 0.000 0.460 269 S N -0.241 115.431 115.700 -0.047 0.000 2.368 269 S HA -0.073 4.397 4.470 0.001 0.000 0.224 269 S C 2.146 176.739 174.600 -0.012 0.000 1.029 269 S CA 0.534 58.684 58.200 -0.083 0.000 0.988 269 S CB -0.317 62.837 63.200 -0.077 0.000 0.838 269 S HN 0.166 nan 8.310 nan 0.000 0.462 270 L N 0.518 121.767 121.223 0.043 0.000 2.012 270 L HA -0.119 4.222 4.340 0.001 0.000 0.210 270 L C 2.481 179.473 176.870 0.204 0.000 1.073 270 L CA 0.951 55.886 54.840 0.158 0.000 0.748 270 L CB -0.490 41.634 42.059 0.108 0.000 0.891 270 L HN 0.333 nan 8.230 nan 0.000 0.431 271 L N -0.319 120.980 121.223 0.126 0.000 2.046 271 L HA -0.212 4.129 4.340 0.001 0.000 0.208 271 L C 2.504 179.442 176.870 0.113 0.000 1.077 271 L CA 1.716 56.625 54.840 0.114 0.000 0.747 271 L CB -0.579 41.520 42.059 0.067 0.000 0.896 271 L HN 0.222 nan 8.230 nan 0.000 0.432 272 E N -1.580 118.679 120.200 0.098 0.000 2.072 272 E HA -0.236 4.115 4.350 0.001 0.000 0.191 272 E C 2.080 178.770 176.600 0.150 0.000 0.985 272 E CA 1.323 57.805 56.400 0.136 0.000 0.801 272 E CB -0.118 29.604 29.700 0.037 0.000 0.750 272 E HN 0.643 nan 8.360 nan 0.000 0.452 273 H N 0.105 119.262 119.070 0.145 0.000 2.357 273 H HA -0.022 4.534 4.556 0.001 0.000 0.301 273 H C 1.093 176.552 175.328 0.217 0.000 1.082 273 H CA 0.219 56.384 56.048 0.195 0.000 1.342 273 H CB 0.170 30.060 29.762 0.212 0.000 1.389 273 H HN 0.025 nan 8.280 nan 0.000 0.511 277 Y N 2.778 122.994 120.300 -0.140 0.000 2.163 277 Y HA -0.030 4.521 4.550 0.001 0.000 0.288 277 Y C 2.387 178.080 175.900 -0.345 0.000 1.136 277 Y CA 2.066 59.984 58.100 -0.303 0.000 1.147 277 Y CB -0.326 37.700 38.460 -0.724 0.000 0.987 277 Y HN 0.153 nan 8.280 nan 0.000 0.509 278 A N 0.709 123.180 122.820 -0.581 0.000 1.883 278 A HA -0.260 4.060 4.320 0.001 0.000 0.217 278 A C 2.360 179.807 177.584 -0.227 0.000 1.186 278 A CA 2.120 53.842 52.037 -0.525 0.000 0.624 278 A CB -0.894 17.830 19.000 -0.460 0.000 0.822 278 A HN 0.532 nan 8.150 nan 0.000 0.444 279 K N -0.515 119.806 120.400 -0.132 0.000 2.009 279 K HA -0.269 4.052 4.320 0.001 0.000 0.210 279 K C 2.036 178.607 176.600 -0.048 0.000 1.049 279 K CA 1.987 58.246 56.287 -0.045 0.000 0.929 279 K CB -0.293 32.228 32.500 0.034 0.000 0.714 279 K HN 0.481 nan 8.250 nan 0.000 0.440 280 N N 0.484 119.135 118.700 -0.082 0.000 2.166 280 N HA -0.172 4.568 4.740 0.001 0.000 0.186 280 N C 1.736 177.175 175.510 -0.118 0.000 1.019 280 N CA 0.953 53.960 53.050 -0.071 0.000 0.856 280 N CB -0.155 38.304 38.487 -0.047 0.000 0.993 280 N HN 0.183 nan 8.380 nan 0.000 0.426 281 L N 0.264 121.334 121.223 -0.255 0.000 2.017 281 L HA -0.037 4.303 4.340 0.001 0.000 0.208 281 L C 1.916 178.744 176.870 -0.069 0.000 1.073 281 L CA 1.502 56.204 54.840 -0.230 0.000 0.745 281 L CB -0.633 41.191 42.059 -0.391 0.000 0.894 281 L HN 0.268 nan 8.230 nan 0.000 0.432 282 V N -2.635 117.262 119.914 -0.029 0.000 3.649 282 V HA 0.170 4.290 4.120 0.001 0.000 0.275 282 V C 0.368 176.569 176.094 0.178 0.000 1.281 282 V CA 0.318 62.657 62.300 0.064 0.000 1.143 282 V CB -1.241 30.552 31.823 -0.050 0.000 0.892 282 V HN 0.694 nan 8.190 nan 0.000 0.441 283 N N 0.556 119.313 118.700 0.094 0.000 2.727 283 N HA -0.164 4.576 4.740 0.001 0.000 0.251 283 N C 0.237 175.847 175.510 0.167 0.000 1.040 283 N CA 1.011 54.118 53.050 0.095 0.000 0.712 283 N CB -1.407 37.113 38.487 0.055 0.000 0.912 283 N HN 1.002 nan 8.380 nan 0.000 0.545 284 A N -0.212 122.727 122.820 0.198 0.000 2.293 284 A HA 0.377 4.698 4.320 0.001 0.000 0.302 284 A C 1.104 178.771 177.584 0.139 0.000 1.119 284 A CA -0.129 52.070 52.037 0.271 0.000 0.823 284 A CB 0.874 20.022 19.000 0.248 0.000 1.097 284 A HN 0.224 nan 8.150 nan 0.000 0.491 285 D N -0.034 120.447 120.400 0.135 0.000 2.249 285 D HA 0.036 4.677 4.640 0.001 0.000 0.205 285 D C 0.759 177.104 176.300 0.076 0.000 0.962 285 D CA 1.265 55.331 54.000 0.110 0.000 0.860 285 D CB 0.217 41.108 40.800 0.151 0.000 0.955 285 D HN 0.522 nan 8.370 nan 0.000 0.505 286 R N -1.589 118.939 120.500 0.048 0.000 2.795 286 R HA 0.600 4.941 4.340 0.001 0.000 0.268 286 R C -1.126 175.102 176.300 -0.120 0.000 1.041 286 R CA -0.702 55.347 56.100 -0.085 0.000 0.927 286 R CB 1.866 32.010 30.300 -0.259 0.000 1.235 286 R HN 0.227 nan 8.270 nan 0.000 0.463 287 C N -1.488 117.651 119.300 -0.269 0.000 3.306 287 C HA 0.970 5.430 4.460 0.001 0.000 0.335 287 C C -1.306 173.388 174.990 -0.493 0.000 1.382 287 C CA -0.762 58.071 59.018 -0.309 0.000 1.254 287 C CB 1.407 28.981 27.740 -0.277 0.000 1.555 287 C HN 1.028 nan 8.230 nan 0.000 0.463 288 A N 0.503 123.084 122.820 -0.399 0.000 2.604 288 A HA 0.837 5.157 4.320 0.001 0.000 0.295 288 A C -1.935 175.433 177.584 -0.360 0.000 1.067 288 A CA -0.352 51.397 52.037 -0.480 0.000 0.683 288 A CB 1.445 20.115 19.000 -0.550 0.000 1.281 288 A HN 2.213 nan 8.150 nan 0.000 0.407 289 L N 1.062 122.037 121.223 -0.414 0.000 2.333 289 L HA 0.874 5.215 4.340 0.001 0.000 0.280 289 L C -1.758 174.876 176.870 -0.393 0.000 1.004 289 L CA -0.409 54.274 54.840 -0.262 0.000 0.820 289 L CB 0.674 42.627 42.059 -0.177 0.000 1.247 289 L HN 0.530 nan 8.230 nan 0.000 0.416 290 F N 2.996 122.892 119.950 -0.091 0.000 2.458 290 F HA 0.603 5.131 4.527 0.001 0.000 0.330 290 F C 0.304 175.919 175.800 -0.309 0.000 1.082 290 F CA -0.529 57.355 58.000 -0.192 0.000 0.995 290 F CB 1.536 40.439 39.000 -0.161 0.000 1.170 290 F HN 0.387 nan 8.300 nan 0.000 0.478 291 Q N 1.505 121.050 119.800 -0.426 0.000 2.222 291 Q HA 0.440 4.780 4.340 0.001 0.000 0.252 291 Q C -0.749 174.921 176.000 -0.550 0.000 0.926 291 Q CA -0.786 54.676 55.803 -0.567 0.000 0.899 291 Q CB 2.454 30.687 28.738 -0.843 0.000 1.250 291 Q HN 0.378 nan 8.270 nan 0.000 0.441 292 V N 2.455 122.173 119.914 -0.326 0.000 2.385 292 V HA 0.035 4.155 4.120 0.001 0.000 0.269 292 V C 0.061 176.025 176.094 -0.217 0.000 1.043 292 V CA -0.473 61.629 62.300 -0.331 0.000 0.906 292 V CB 1.166 32.711 31.823 -0.463 0.000 0.995 292 V HN 0.589 nan 8.190 nan 0.000 0.467 293 D N 3.987 124.360 120.400 -0.045 0.000 2.422 293 D HA 0.119 4.760 4.640 0.001 0.000 0.227 293 D C 1.182 177.459 176.300 -0.039 0.000 1.190 293 D CA -0.032 54.028 54.000 0.100 0.000 0.905 293 D CB 0.428 41.332 40.800 0.173 0.000 1.034 293 D HN 0.555 nan 8.370 nan 0.000 0.507 294 H N 2.915 122.014 119.070 0.049 0.000 2.326 294 H HA -0.102 4.455 4.556 0.000 0.000 0.301 294 H C 1.369 176.707 175.328 0.018 0.000 1.081 294 H CA 1.166 57.229 56.048 0.023 0.000 1.334 294 H CB 0.476 30.249 29.762 0.018 0.000 1.385 294 H HN 0.312 nan 8.280 nan 0.000 0.504 295 K N 0.898 121.383 120.400 0.142 0.000 2.059 295 K HA -0.131 4.189 4.320 0.001 0.000 0.212 295 K C 1.650 178.275 176.600 0.043 0.000 1.050 295 K CA 1.407 57.739 56.287 0.074 0.000 0.927 295 K CB -0.193 32.337 32.500 0.051 0.000 0.714 295 K HN 0.304 nan 8.250 nan 0.000 0.447 296 N N 0.472 119.189 118.700 0.028 0.000 2.353 296 N HA 0.034 4.774 4.740 0.001 0.000 0.185 296 N C -0.690 174.821 175.510 0.002 0.000 1.098 296 N CA 0.201 53.256 53.050 0.007 0.000 0.872 296 N CB 0.378 38.860 38.487 -0.009 0.000 0.970 296 N HN 0.202 nan 8.380 nan 0.000 0.467 297 K N 0.799 121.200 120.400 0.002 0.000 3.125 297 K HA -0.171 4.150 4.320 0.001 0.000 0.268 297 K C -0.766 175.810 176.600 -0.041 0.000 1.078 297 K CA 0.743 57.021 56.287 -0.015 0.000 0.775 297 K CB -1.578 30.925 32.500 0.005 0.000 1.253 297 K HN 0.419 nan 8.250 nan 0.000 0.486 298 E N -0.021 120.143 120.200 -0.060 0.000 2.359 298 E HA 0.589 4.939 4.350 0.001 0.000 0.266 298 E C -0.467 176.033 176.600 -0.165 0.000 0.920 298 E CA -1.055 55.284 56.400 -0.102 0.000 0.788 298 E CB 1.629 31.292 29.700 -0.062 0.000 1.279 298 E HN 0.068 nan 8.360 nan 0.000 0.438 299 L N 1.951 122.963 121.223 -0.352 0.000 2.322 299 L HA 0.522 4.862 4.340 0.001 0.000 0.279 299 L C -0.987 175.713 176.870 -0.283 0.000 1.036 299 L CA -0.799 53.782 54.840 -0.433 0.000 0.807 299 L CB 0.516 42.097 42.059 -0.796 0.000 1.226 299 L HN 0.539 nan 8.230 nan 0.000 0.433 300 Y N -0.336 119.880 120.300 -0.139 0.000 2.524 300 Y HA 0.648 5.199 4.550 0.000 0.000 0.347 300 Y C -0.089 175.887 175.900 0.127 0.000 1.005 300 Y CA -1.387 56.693 58.100 -0.034 0.000 1.025 300 Y CB 1.064 39.486 38.460 -0.063 0.000 1.275 300 Y HN 0.566 nan 8.280 nan 0.000 0.460 301 S N 0.592 116.428 115.700 0.227 0.000 2.579 301 S HA 0.149 4.619 4.470 0.001 0.000 0.275 301 S C -0.236 174.357 174.600 -0.012 0.000 1.345 301 S CA 0.574 58.752 58.200 -0.037 0.000 1.031 301 S CB 1.512 64.660 63.200 -0.087 0.000 0.892 301 S HN 0.944 nan 8.310 nan 0.000 0.529 302 D N 1.017 121.346 120.400 -0.119 0.000 3.165 302 D HA 0.222 4.863 4.640 0.001 0.000 0.264 302 D C -0.266 176.021 176.300 -0.021 0.000 1.363 302 D CA 0.229 54.211 54.000 -0.031 0.000 1.166 302 D CB -0.030 40.722 40.800 -0.081 0.000 1.291 302 D HN 0.595 nan 8.370 nan 0.000 0.390 303 L N 1.157 122.327 121.223 -0.089 0.000 2.333 303 L HA 0.484 4.825 4.340 0.001 0.000 0.280 303 L C -1.154 175.652 176.870 -0.107 0.000 1.004 303 L CA -0.876 53.931 54.840 -0.055 0.000 0.820 303 L CB 2.374 44.375 42.059 -0.096 0.000 1.247 303 L HN -0.022 nan 8.230 nan 0.000 0.416 304 F N 2.542 122.383 119.950 -0.181 0.000 2.716 304 F HA 0.267 4.794 4.527 0.000 0.000 0.354 304 F C -0.096 175.656 175.800 -0.081 0.000 1.168 304 F CA -0.820 57.064 58.000 -0.194 0.000 1.045 304 F CB 1.157 40.083 39.000 -0.123 0.000 1.311 304 F HN 0.400 nan 8.300 nan 0.000 0.477 305 D N 5.723 125.939 120.400 -0.307 0.000 2.417 305 D HA 0.096 4.736 4.640 0.001 0.000 0.250 305 D C 0.718 176.943 176.300 -0.126 0.000 1.166 305 D CA 0.227 54.201 54.000 -0.043 0.000 0.881 305 D CB 0.784 41.515 40.800 -0.115 0.000 1.164 305 D HN 0.607 nan 8.370 nan 0.000 0.467 306 I N 0.491 121.083 120.570 0.037 0.000 3.816 306 I HA 0.423 4.593 4.170 0.001 0.000 0.334 306 I C 1.160 177.287 176.117 0.017 0.000 1.551 306 I CA -0.533 60.778 61.300 0.020 0.000 1.153 306 I CB 0.102 38.166 38.000 0.106 0.000 1.197 306 I HN 0.474 nan 8.210 nan 0.000 0.439 307 G N 1.084 109.895 108.800 0.018 0.000 2.166 307 G HA2 -0.279 3.681 3.960 0.001 0.000 0.260 307 G HA3 -0.279 3.681 3.960 0.001 0.000 0.260 307 G C -0.044 174.879 174.900 0.038 0.000 0.986 307 G CA 0.211 45.332 45.100 0.036 0.000 0.683 307 G HN 0.671 nan 8.290 nan 0.000 0.527 308 E N 0.452 120.675 120.200 0.039 0.000 2.283 308 E HA 0.462 4.812 4.350 0.001 0.000 0.278 308 E C 0.036 176.632 176.600 -0.006 0.000 1.027 308 E CA -0.167 56.245 56.400 0.021 0.000 0.843 308 E CB 0.891 30.606 29.700 0.026 0.000 1.062 308 E HN 0.517 nan 8.360 nan 0.000 0.401 309 E N 2.263 122.455 120.200 -0.014 0.000 2.238 309 E HA 0.300 4.650 4.350 0.001 0.000 0.267 309 E C -1.006 175.573 176.600 -0.035 0.000 0.887 309 E CA -0.705 55.675 56.400 -0.033 0.000 0.769 309 E CB 1.951 31.642 29.700 -0.017 0.000 1.187 309 E HN 0.122 nan 8.360 nan 0.000 0.416 310 K N 2.486 122.854 120.400 -0.053 0.000 2.425 310 K HA 0.088 4.409 4.320 0.001 0.000 0.259 310 K C -0.796 175.784 176.600 -0.034 0.000 0.978 310 K CA -0.334 55.928 56.287 -0.041 0.000 0.883 310 K CB 0.965 33.434 32.500 -0.051 0.000 1.110 310 K HN 0.587 nan 8.250 nan 0.000 0.436 311 E N 1.837 122.025 120.200 -0.019 0.000 2.183 311 E HA -0.330 4.020 4.350 0.001 0.000 0.196 311 E C 0.416 177.011 176.600 -0.008 0.000 1.364 311 E CA 0.680 57.074 56.400 -0.011 0.000 0.700 311 E CB -2.067 27.629 29.700 -0.008 0.000 1.106 311 E HN 1.023 nan 8.360 nan 0.000 0.347 312 G N 0.635 109.431 108.800 -0.008 0.000 2.279 312 G HA2 -0.360 3.601 3.960 0.001 0.000 0.223 312 G HA3 -0.360 3.601 3.960 0.001 0.000 0.223 312 G C 0.147 175.045 174.900 -0.003 0.000 1.015 312 G CA 0.467 45.568 45.100 0.000 0.000 0.621 312 G HN 0.843 nan 8.290 nan 0.000 0.506 313 K N 1.091 121.479 120.400 -0.020 0.000 2.316 313 K HA 0.729 5.049 4.320 0.001 0.000 0.251 313 K C -2.958 173.584 176.600 -0.098 0.000 0.934 313 K CA -2.342 53.922 56.287 -0.038 0.000 0.802 313 K CB 2.812 35.298 32.500 -0.023 0.000 1.171 313 K HN 0.065 nan 8.250 nan 0.000 0.426 314 P HA -0.058 nan 4.420 nan 0.000 0.265 314 P C -0.455 176.556 177.300 -0.482 0.000 1.193 314 P CA -0.360 62.600 63.100 -0.234 0.000 0.765 314 P CB 0.606 32.206 31.700 -0.165 0.000 0.823 315 V N 2.800 122.496 119.914 -0.363 0.000 2.547 315 V HA 0.489 4.609 4.120 0.001 0.000 0.299 315 V C 0.235 176.157 176.094 -0.287 0.000 1.040 315 V CA -0.708 61.358 62.300 -0.390 0.000 0.913 315 V CB 0.785 32.511 31.823 -0.161 0.000 0.992 315 V HN 0.345 nan 8.190 nan 0.000 0.449 316 F N 1.066 121.006 119.950 -0.016 0.000 2.483 316 F HA 0.572 5.100 4.527 0.001 0.000 0.329 316 F C 0.405 176.213 175.800 0.013 0.000 1.064 316 F CA -1.020 56.972 58.000 -0.012 0.000 0.986 316 F CB 1.786 40.770 39.000 -0.027 0.000 1.218 316 F HN 0.388 nan 8.300 nan 0.000 0.484 317 K N 2.016 122.569 120.400 0.254 0.000 2.201 317 K HA 0.165 4.485 4.320 0.001 0.000 0.278 317 K C -0.587 176.102 176.600 0.149 0.000 1.027 317 K CA -0.611 55.777 56.287 0.169 0.000 0.909 317 K CB 0.778 33.383 32.500 0.174 0.000 1.062 317 K HN 0.448 nan 8.250 nan 0.000 0.465 318 K N 3.261 123.722 120.400 0.102 0.000 2.273 318 K HA 0.177 4.498 4.320 0.001 0.000 0.287 318 K C -1.244 175.390 176.600 0.056 0.000 1.089 318 K CA 0.047 56.379 56.287 0.076 0.000 0.909 318 K CB 1.108 33.645 32.500 0.061 0.000 1.123 318 K HN 0.672 nan 8.250 nan 0.000 0.473 319 T N 3.150 117.733 114.554 0.048 0.000 3.041 319 T HA 0.236 4.586 4.350 0.001 0.000 0.321 319 T C 0.158 174.875 174.700 0.028 0.000 1.184 319 T CA -0.707 61.407 62.100 0.022 0.000 1.050 319 T CB 1.413 70.276 68.868 -0.008 0.000 1.159 319 T HN 0.397 nan 8.240 nan 0.000 0.469 320 K N 1.041 121.464 120.400 0.038 0.000 2.397 320 K HA 0.121 4.442 4.320 0.001 0.000 0.202 320 K C 1.703 178.322 176.600 0.032 0.000 1.022 320 K CA -0.058 56.284 56.287 0.093 0.000 1.141 320 K CB 0.576 33.103 32.500 0.045 0.000 0.857 320 K HN 0.689 nan 8.250 nan 0.000 0.514 321 E N 1.339 121.524 120.200 -0.024 0.000 2.204 321 E HA -0.098 4.253 4.350 0.001 0.000 0.194 321 E C 0.059 176.618 176.600 -0.068 0.000 0.989 321 E CA 0.577 56.942 56.400 -0.058 0.000 0.824 321 E CB 0.139 29.797 29.700 -0.069 0.000 0.756 321 E HN 0.173 nan 8.360 nan 0.000 0.477 322 I N 2.243 122.782 120.570 -0.052 0.000 2.347 322 I HA 0.153 4.323 4.170 0.001 0.000 0.294 322 I C 0.128 176.328 176.117 0.139 0.000 1.090 322 I CA 0.237 61.564 61.300 0.045 0.000 1.314 322 I CB 0.627 38.663 38.000 0.060 0.000 1.423 322 I HN 0.036 nan 8.210 nan 0.000 0.503 323 R N 8.009 128.570 120.500 0.102 0.000 2.574 323 R HA 0.703 5.043 4.340 0.001 0.000 0.288 323 R C -1.657 174.684 176.300 0.068 0.000 1.004 323 R CA -0.502 55.598 56.100 0.001 0.000 0.895 323 R CB 1.319 31.621 30.300 0.003 0.000 1.191 323 R HN 0.507 nan 8.270 nan 0.000 0.444 324 F N -0.065 119.874 119.950 -0.018 0.000 2.741 324 F HA 0.449 4.977 4.527 0.000 0.000 0.313 324 F C -0.616 175.150 175.800 -0.056 0.000 1.153 324 F CA -1.241 56.725 58.000 -0.056 0.000 0.931 324 F CB 1.080 40.026 39.000 -0.090 0.000 1.335 324 F HN 0.354 nan 8.300 nan 0.000 0.460 325 S N 1.150 116.970 115.700 0.199 0.000 2.560 325 S HA 0.117 4.587 4.470 0.001 0.000 0.284 325 S C 1.017 175.674 174.600 0.095 0.000 1.327 325 S CA -0.400 57.852 58.200 0.087 0.000 1.055 325 S CB 0.352 63.592 63.200 0.066 0.000 0.868 325 S HN 0.841 nan 8.310 nan 0.000 0.506 326 I N 2.758 123.326 120.570 -0.003 0.000 2.800 326 I HA -0.082 4.088 4.170 0.001 0.000 0.266 326 I C 1.395 177.530 176.117 0.031 0.000 1.249 326 I CA 1.109 62.399 61.300 -0.015 0.000 1.458 326 I CB -0.053 37.918 38.000 -0.049 0.000 1.093 326 I HN 0.679 nan 8.210 nan 0.000 0.466 327 E N 1.099 121.325 120.200 0.042 0.000 2.481 327 E HA 0.033 4.383 4.350 0.001 0.000 0.195 327 E C 0.197 176.817 176.600 0.032 0.000 1.047 327 E CA 0.461 56.880 56.400 0.032 0.000 0.867 327 E CB 0.050 29.762 29.700 0.020 0.000 0.858 327 E HN 0.487 nan 8.360 nan 0.000 0.513 328 K N 0.121 120.563 120.400 0.070 0.000 2.156 328 K HA 0.513 4.833 4.320 0.001 0.000 0.254 328 K C 0.273 176.863 176.600 -0.017 0.000 0.950 328 K CA -0.047 56.238 56.287 -0.003 0.000 0.849 328 K CB 2.043 34.508 32.500 -0.060 0.000 1.100 328 K HN 0.086 nan 8.250 nan 0.000 0.434 329 G N 1.478 110.208 108.800 -0.117 0.000 2.781 329 G HA2 -0.212 3.748 3.960 0.001 0.000 0.683 329 G HA3 -0.212 3.748 3.960 0.001 0.000 0.683 329 G C 0.505 175.408 174.900 0.005 0.000 1.390 329 G CA -0.791 44.232 45.100 -0.128 0.000 0.850 329 G HN 0.426 nan 8.290 nan 0.000 0.557 330 I N 0.740 121.346 120.570 0.060 0.000 2.226 330 I HA -0.160 4.011 4.170 0.001 0.000 0.245 330 I C 3.326 179.485 176.117 0.070 0.000 1.100 330 I CA 2.616 63.971 61.300 0.091 0.000 1.374 330 I CB -2.027 36.057 38.000 0.139 0.000 1.057 330 I HN 0.943 nan 8.210 nan 0.000 0.413 331 A N 1.226 124.077 122.820 0.052 0.000 1.917 331 A HA -0.159 4.162 4.320 0.001 0.000 0.219 331 A C 2.541 180.130 177.584 0.008 0.000 1.182 331 A CA 2.132 54.170 52.037 0.001 0.000 0.633 331 A CB -1.396 17.491 19.000 -0.188 0.000 0.819 331 A HN 0.438 nan 8.150 nan 0.000 0.448 332 G N -0.968 107.869 108.800 0.062 0.000 2.421 332 G HA2 -0.262 3.698 3.960 0.001 0.000 0.216 332 G HA3 -0.262 3.698 3.960 0.001 0.000 0.216 332 G C 1.584 176.503 174.900 0.031 0.000 1.171 332 G CA 1.345 46.473 45.100 0.047 0.000 0.775 332 G HN 0.596 nan 8.290 nan 0.000 0.543 333 Q N 0.350 120.173 119.800 0.039 0.000 2.045 333 Q HA -0.120 4.220 4.340 0.001 0.000 0.206 333 Q C 2.528 178.553 176.000 0.042 0.000 0.991 333 Q CA 2.215 58.042 55.803 0.039 0.000 0.851 333 Q CB -0.654 28.111 28.738 0.046 0.000 0.911 333 Q HN 0.265 nan 8.270 nan 0.000 0.418 334 V N 0.667 120.611 119.914 0.049 0.000 2.358 334 V HA -0.207 3.914 4.120 0.001 0.000 0.246 334 V C 2.300 178.419 176.094 0.040 0.000 1.047 334 V CA 1.625 63.958 62.300 0.055 0.000 1.035 334 V CB -1.218 30.651 31.823 0.078 0.000 0.658 334 V HN 0.552 nan 8.190 nan 0.000 0.452 335 A N -0.008 122.823 122.820 0.019 0.000 1.972 335 A HA -0.216 4.104 4.320 0.001 0.000 0.219 335 A C 2.355 179.949 177.584 0.017 0.000 1.169 335 A CA 1.720 53.756 52.037 -0.001 0.000 0.635 335 A CB -0.417 18.550 19.000 -0.055 0.000 0.810 335 A HN 0.549 nan 8.150 nan 0.000 0.446 336 R N -1.175 119.338 120.500 0.023 0.000 2.161 336 R HA -0.012 4.328 4.340 0.001 0.000 0.213 336 R C 1.903 178.226 176.300 0.039 0.000 1.055 336 R CA 1.574 57.693 56.100 0.032 0.000 0.996 336 R CB -0.104 30.213 30.300 0.027 0.000 0.901 336 R HN 0.713 nan 8.270 nan 0.000 0.456 337 T N -5.085 109.492 114.554 0.040 0.000 2.955 337 T HA 0.233 4.583 4.350 0.001 0.000 0.251 337 T C 1.385 176.111 174.700 0.043 0.000 1.002 337 T CA 0.438 62.562 62.100 0.040 0.000 0.970 337 T CB 1.145 70.036 68.868 0.038 0.000 1.091 337 T HN 0.277 nan 8.240 nan 0.000 0.495 338 G N 1.629 110.458 108.800 0.047 0.000 2.159 338 G HA2 -0.243 3.718 3.960 0.001 0.000 0.256 338 G HA3 -0.243 3.718 3.960 0.001 0.000 0.256 338 G C -0.179 174.752 174.900 0.053 0.000 0.977 338 G CA 0.209 45.339 45.100 0.050 0.000 0.652 338 G HN 0.688 nan 8.290 nan 0.000 0.531 339 E N -0.633 119.600 120.200 0.055 0.000 2.408 339 E HA 0.404 4.755 4.350 0.001 0.000 0.259 339 E C 0.152 176.799 176.600 0.079 0.000 1.110 339 E CA -0.083 56.354 56.400 0.061 0.000 0.929 339 E CB 1.283 31.018 29.700 0.058 0.000 0.971 339 E HN 0.119 nan 8.360 nan 0.000 0.438 340 V N 4.059 124.026 119.914 0.088 0.000 2.357 340 V HA 0.278 4.398 4.120 0.001 0.000 0.284 340 V C -0.211 175.957 176.094 0.124 0.000 1.018 340 V CA -0.472 61.906 62.300 0.131 0.000 0.841 340 V CB 0.600 32.507 31.823 0.139 0.000 0.991 340 V HN 0.423 nan 8.190 nan 0.000 0.437 341 L N 4.074 125.375 121.223 0.130 0.000 2.334 341 L HA 0.641 4.981 4.340 0.001 0.000 0.273 341 L C -0.252 176.657 176.870 0.065 0.000 1.013 341 L CA -0.623 54.271 54.840 0.090 0.000 0.816 341 L CB 1.925 44.032 42.059 0.080 0.000 1.278 341 L HN 0.528 nan 8.230 nan 0.000 0.431 342 N N 3.002 121.732 118.700 0.051 0.000 2.524 342 N HA 0.371 5.111 4.740 0.001 0.000 0.261 342 N C -1.261 174.284 175.510 0.058 0.000 0.998 342 N CA -0.437 52.638 53.050 0.042 0.000 0.915 342 N CB 0.932 39.448 38.487 0.049 0.000 1.187 342 N HN 0.354 nan 8.380 nan 0.000 0.507 343 I N 5.852 126.462 120.570 0.067 0.000 2.307 343 I HA 0.322 4.492 4.170 0.001 0.000 0.289 343 I C -1.420 174.718 176.117 0.036 0.000 1.021 343 I CA -2.208 59.119 61.300 0.045 0.000 1.224 343 I CB 1.259 39.282 38.000 0.038 0.000 1.376 343 I HN 0.395 nan 8.210 nan 0.000 0.470 344 P HA -0.030 nan 4.420 nan 0.000 0.225 344 P C 0.172 177.438 177.300 -0.056 0.000 1.156 344 P CA 0.999 64.089 63.100 -0.017 0.000 0.787 344 P CB 0.724 32.414 31.700 -0.016 0.000 0.802 345 D N -0.993 119.374 120.400 -0.055 0.000 2.328 345 D HA 0.372 5.012 4.640 0.001 0.000 0.243 345 D C 0.840 177.083 176.300 -0.096 0.000 1.324 345 D CA -0.540 53.415 54.000 -0.075 0.000 0.966 345 D CB 0.963 41.732 40.800 -0.051 0.000 1.324 345 D HN -0.174 nan 8.370 nan 0.000 0.549 346 A N 2.661 125.372 122.820 -0.181 0.000 1.902 346 A HA -0.194 4.127 4.320 0.001 0.000 0.217 346 A C 1.384 178.702 177.584 -0.444 0.000 1.181 346 A CA 1.252 53.028 52.037 -0.434 0.000 0.623 346 A CB -0.597 17.894 19.000 -0.848 0.000 0.818 346 A HN 0.589 nan 8.150 nan 0.000 0.443 347 Y N -0.284 119.747 120.300 -0.448 0.000 2.439 347 Y HA 0.087 4.638 4.550 0.001 0.000 0.292 347 Y C 2.712 178.588 175.900 -0.041 0.000 1.130 347 Y CA 0.193 58.189 58.100 -0.173 0.000 1.254 347 Y CB -0.513 37.898 38.460 -0.083 0.000 1.000 347 Y HN 0.331 nan 8.280 nan 0.000 0.554 348 A N -0.878 121.986 122.820 0.075 0.000 2.119 348 A HA -0.100 4.220 4.320 0.001 0.000 0.217 348 A C 0.863 178.472 177.584 0.043 0.000 1.153 348 A CA 0.696 52.763 52.037 0.049 0.000 0.692 348 A CB -0.330 18.681 19.000 0.018 0.000 0.799 348 A HN 0.202 nan 8.150 nan 0.000 0.458 349 D N 0.025 120.448 120.400 0.038 0.000 2.316 349 D HA 0.203 4.843 4.640 0.001 0.000 0.245 349 D C -1.642 174.711 176.300 0.088 0.000 1.171 349 D CA -1.731 52.301 54.000 0.053 0.000 0.856 349 D CB 1.428 42.256 40.800 0.048 0.000 1.090 349 D HN 0.081 nan 8.370 nan 0.000 0.476 350 P HA -0.071 nan 4.420 nan 0.000 0.225 350 P C 0.924 178.250 177.300 0.042 0.000 1.148 350 P CA 0.623 63.752 63.100 0.049 0.000 0.779 350 P CB 0.451 32.169 31.700 0.030 0.000 0.780 351 R N -1.582 118.952 120.500 0.057 0.000 2.200 351 R HA 0.072 4.413 4.340 0.001 0.000 0.208 351 R C 1.005 177.335 176.300 0.049 0.000 1.033 351 R CA -0.225 55.899 56.100 0.040 0.000 1.000 351 R CB -0.601 29.727 30.300 0.048 0.000 0.906 351 R HN 0.163 nan 8.270 nan 0.000 0.462 352 F N 2.636 122.541 119.950 -0.076 0.000 2.623 352 F HA -0.038 4.490 4.527 0.000 0.000 0.383 352 F C 0.287 175.982 175.800 -0.176 0.000 1.077 352 F CA -0.629 57.301 58.000 -0.117 0.000 1.268 352 F CB 0.237 39.162 39.000 -0.126 0.000 1.053 352 F HN -0.150 nan 8.300 nan 0.000 0.571 353 N N 5.812 124.003 118.700 -0.848 0.000 2.558 353 N HA 0.147 4.887 4.740 0.001 0.000 0.233 353 N C 0.846 175.525 175.510 -1.385 0.000 1.038 353 N CA -0.206 52.285 53.050 -0.931 0.000 0.934 353 N CB 0.293 38.291 38.487 -0.815 0.000 1.175 353 N HN 0.812 nan 8.380 nan 0.000 0.512 354 R N 2.249 121.982 120.500 -1.279 0.000 2.285 354 R HA 0.002 4.343 4.340 0.001 0.000 0.213 354 R C 0.918 176.973 176.300 -0.408 0.000 1.068 354 R CA 0.881 56.431 56.100 -0.916 0.000 1.004 354 R CB 0.248 30.238 30.300 -0.517 0.000 0.873 354 R HN 0.631 nan 8.270 nan 0.000 0.467 355 E N -0.404 119.564 120.200 -0.386 0.000 2.160 355 E HA -0.175 4.176 4.350 0.001 0.000 0.195 355 E C 1.759 178.316 176.600 -0.071 0.000 0.991 355 E CA 1.463 57.744 56.400 -0.198 0.000 0.810 355 E CB 0.186 29.740 29.700 -0.243 0.000 0.742 355 E HN 0.183 nan 8.360 nan 0.000 0.466 356 V N 1.472 121.325 119.914 -0.101 0.000 2.270 356 V HA -0.238 3.882 4.120 0.001 0.000 0.245 356 V C 1.702 177.938 176.094 0.235 0.000 1.043 356 V CA 1.941 64.317 62.300 0.127 0.000 1.014 356 V CB -0.451 31.490 31.823 0.196 0.000 0.645 356 V HN 0.165 nan 8.190 nan 0.000 0.447 357 D N 0.111 120.638 120.400 0.211 0.000 2.123 357 D HA -0.139 4.501 4.640 0.001 0.000 0.196 357 D C 1.985 178.413 176.300 0.213 0.000 0.992 357 D CA 0.977 55.150 54.000 0.287 0.000 0.833 357 D CB -0.306 40.713 40.800 0.365 0.000 0.954 357 D HN 0.166 nan 8.370 nan 0.000 0.455 358 L N -0.017 121.296 121.223 0.150 0.000 2.083 358 L HA -0.181 4.159 4.340 0.001 0.000 0.209 358 L C 2.128 179.097 176.870 0.164 0.000 1.083 358 L CA 1.389 56.306 54.840 0.127 0.000 0.752 358 L CB -1.203 40.899 42.059 0.071 0.000 0.899 358 L HN 0.163 nan 8.230 nan 0.000 0.433 359 Y N 0.560 120.894 120.300 0.057 0.000 2.184 359 Y HA -0.192 4.359 4.550 0.001 0.000 0.290 359 Y C 2.698 178.650 175.900 0.086 0.000 1.129 359 Y CA 1.990 60.123 58.100 0.056 0.000 1.144 359 Y CB -0.461 38.022 38.460 0.038 0.000 0.995 359 Y HN 0.334 nan 8.280 nan 0.000 0.513 360 T N -3.499 111.043 114.554 -0.020 0.000 3.014 360 T HA 0.206 4.556 4.350 0.001 0.000 0.263 360 T C 1.864 176.570 174.700 0.010 0.000 1.078 360 T CA 0.907 62.954 62.100 -0.089 0.000 1.135 360 T CB -0.648 68.326 68.868 0.178 0.000 0.895 360 T HN 0.691 nan 8.240 nan 0.000 0.480 361 G N 0.362 109.213 108.800 0.086 0.000 2.179 361 G HA2 -0.294 3.667 3.960 0.001 0.000 0.260 361 G HA3 -0.294 3.667 3.960 0.001 0.000 0.260 361 G C -0.079 174.920 174.900 0.166 0.000 0.977 361 G CA 0.253 45.414 45.100 0.101 0.000 0.641 361 G HN 0.793 nan 8.290 nan 0.000 0.533 362 Y N 1.560 121.917 120.300 0.095 0.000 2.301 362 Y HA 0.554 5.104 4.550 0.000 0.000 0.328 362 Y C 0.448 176.434 175.900 0.144 0.000 1.242 362 Y CA 0.461 58.625 58.100 0.107 0.000 1.323 362 Y CB 1.357 39.896 38.460 0.131 0.000 1.266 362 Y HN 0.059 nan 8.280 nan 0.000 0.527 363 T N 4.275 118.592 114.554 -0.396 0.000 2.788 363 T HA 0.200 4.550 4.350 0.001 0.000 0.296 363 T C -0.624 173.936 174.700 -0.233 0.000 1.009 363 T CA -0.622 61.371 62.100 -0.179 0.000 0.949 363 T CB 0.525 69.252 68.868 -0.236 0.000 0.946 363 T HN 0.614 nan 8.240 nan 0.000 0.453 364 T N 4.330 119.003 114.554 0.198 0.000 2.761 364 T HA 0.240 4.590 4.350 0.001 0.000 0.296 364 T C 1.255 175.973 174.700 0.031 0.000 0.934 364 T CA -0.442 61.786 62.100 0.213 0.000 1.091 364 T CB 1.132 70.232 68.868 0.387 0.000 0.896 364 T HN 0.482 nan 8.240 nan 0.000 0.515 365 R N 2.380 122.842 120.500 -0.062 0.000 2.164 365 R HA 0.189 4.529 4.340 0.001 0.000 0.198 365 R C 0.025 176.253 176.300 -0.120 0.000 1.028 365 R CA 0.311 56.329 56.100 -0.136 0.000 1.083 365 R CB 0.303 30.497 30.300 -0.177 0.000 1.026 365 R HN 0.571 nan 8.270 nan 0.000 0.514 366 N N 0.222 118.878 118.700 -0.073 0.000 2.225 366 N HA 0.476 5.217 4.740 0.001 0.000 0.298 366 N C -1.451 174.171 175.510 0.185 0.000 1.076 366 N CA -0.540 52.495 53.050 -0.024 0.000 0.792 366 N CB 2.800 41.129 38.487 -0.263 0.000 1.498 366 N HN -0.095 nan 8.380 nan 0.000 0.474 367 I N 1.730 122.431 120.570 0.219 0.000 2.534 367 I HA 0.327 4.497 4.170 0.001 0.000 0.288 367 I C -1.166 174.976 176.117 0.042 0.000 1.077 367 I CA -0.645 60.763 61.300 0.179 0.000 1.051 367 I CB 2.026 40.102 38.000 0.127 0.000 1.234 367 I HN 0.272 nan 8.210 nan 0.000 0.425 368 L N 5.515 126.568 121.223 -0.284 0.000 2.282 368 L HA 0.579 4.919 4.340 0.001 0.000 0.288 368 L C -0.400 176.279 176.870 -0.319 0.000 1.033 368 L CA -0.265 54.233 54.840 -0.570 0.000 0.807 368 L CB 1.749 42.922 42.059 -1.477 0.000 1.209 368 L HN 0.683 nan 8.230 nan 0.000 0.423 372 I N 1.589 122.184 120.570 0.041 0.000 2.321 372 I HA 0.425 4.595 4.170 0.001 0.000 0.291 372 I C 0.596 176.742 176.117 0.049 0.000 0.998 372 I CA -0.889 60.436 61.300 0.041 0.000 1.227 372 I CB 1.316 39.336 38.000 0.033 0.000 1.368 372 I HN 0.326 nan 8.210 nan 0.000 0.466 373 V N 2.884 122.830 119.914 0.053 0.000 2.680 373 V HA 0.864 4.984 4.120 0.001 0.000 0.309 373 V C -0.241 175.882 176.094 0.048 0.000 1.052 373 V CA -0.540 61.793 62.300 0.054 0.000 0.908 373 V CB 1.885 33.740 31.823 0.055 0.000 1.001 373 V HN 0.768 nan 8.190 nan 0.000 0.431 374 S N 3.517 119.239 115.700 0.037 0.000 2.603 374 S HA 0.576 5.046 4.470 0.001 0.000 0.274 374 S C 0.027 174.623 174.600 -0.007 0.000 1.168 374 S CA -0.730 57.477 58.200 0.013 0.000 0.963 374 S CB 1.007 64.211 63.200 0.007 0.000 1.078 374 S HN 0.990 nan 8.310 nan 0.000 0.477 375 R N 2.929 123.413 120.500 -0.027 0.000 3.416 375 R HA -0.210 4.130 4.340 0.001 0.000 0.263 375 R C 1.052 177.340 176.300 -0.020 0.000 1.053 375 R CA 0.825 56.902 56.100 -0.038 0.000 0.705 375 R CB -2.220 28.049 30.300 -0.052 0.000 1.124 375 R HN 1.624 nan 8.270 nan 0.000 0.444 376 G N -1.382 107.420 108.800 0.002 0.000 2.162 376 G HA2 -0.347 3.613 3.960 0.001 0.000 0.260 376 G HA3 -0.347 3.613 3.960 0.001 0.000 0.260 376 G C 0.014 174.918 174.900 0.006 0.000 0.976 376 G CA 0.410 45.515 45.100 0.008 0.000 0.655 376 G HN 0.469 nan 8.290 nan 0.000 0.533 377 S N -1.138 114.565 115.700 0.006 0.000 2.568 377 S HA 0.647 5.117 4.470 0.001 0.000 0.293 377 S C 0.143 174.787 174.600 0.075 0.000 1.089 377 S CA -0.545 57.668 58.200 0.022 0.000 0.945 377 S CB 2.605 65.769 63.200 -0.060 0.000 1.077 377 S HN 0.696 nan 8.310 nan 0.000 0.485 378 V N 3.695 123.680 119.914 0.117 0.000 2.439 378 V HA 0.163 4.284 4.120 0.001 0.000 0.271 378 V C 0.976 177.175 176.094 0.175 0.000 1.040 378 V CA 0.097 62.465 62.300 0.113 0.000 1.002 378 V CB -0.073 31.799 31.823 0.083 0.000 1.000 378 V HN 0.874 nan 8.190 nan 0.000 0.477 379 I N 1.849 122.494 120.570 0.125 0.000 4.057 379 I HA 0.697 4.867 4.170 0.001 0.000 0.334 379 I C 0.769 176.887 176.117 0.002 0.000 1.308 379 I CA 0.183 61.561 61.300 0.130 0.000 1.125 379 I CB 0.501 38.570 38.000 0.115 0.000 1.034 379 I HN 0.602 nan 8.210 nan 0.000 0.401 380 G N 0.353 109.151 108.800 -0.004 0.000 2.576 380 G HA2 0.595 4.555 3.960 0.001 0.000 0.290 380 G HA3 0.595 4.555 3.960 0.001 0.000 0.290 380 G C -1.876 173.036 174.900 0.020 0.000 1.442 380 G CA -0.462 44.623 45.100 -0.024 0.000 0.792 380 G HN -0.119 nan 8.290 nan 0.000 0.491 381 V N -0.081 119.871 119.914 0.064 0.000 2.733 381 V HA 0.609 4.729 4.120 0.001 0.000 0.306 381 V C -0.515 175.684 176.094 0.176 0.000 1.084 381 V CA -0.693 61.682 62.300 0.126 0.000 0.905 381 V CB 1.845 33.747 31.823 0.132 0.000 1.010 381 V HN 0.699 nan 8.190 nan 0.000 0.424 382 V N 5.100 125.105 119.914 0.152 0.000 2.459 382 V HA 0.545 4.665 4.120 0.001 0.000 0.295 382 V C -0.137 176.114 176.094 0.261 0.000 1.029 382 V CA -0.363 62.026 62.300 0.149 0.000 0.874 382 V CB 1.724 33.592 31.823 0.074 0.000 0.985 382 V HN 0.968 nan 8.190 nan 0.000 0.438 386 N N 1.661 120.488 118.700 0.212 0.000 2.454 386 N HA -0.134 4.606 4.740 0.001 0.000 0.280 386 N C -0.637 174.727 175.510 -0.243 0.000 1.515 386 N CA 0.553 53.574 53.050 -0.048 0.000 0.892 386 N CB -0.221 38.310 38.487 0.072 0.000 0.892 386 N HN 0.887 nan 8.380 nan 0.000 0.475 387 K N 2.861 122.805 120.400 -0.760 0.000 2.419 387 K HA 0.230 4.550 4.320 0.001 0.000 0.282 387 K C 0.167 176.608 176.600 -0.266 0.000 1.056 387 K CA 0.012 55.894 56.287 -0.675 0.000 1.035 387 K CB 0.126 32.137 32.500 -0.815 0.000 0.921 387 K HN 0.471 nan 8.250 nan 0.000 0.472 388 I N 4.669 125.166 120.570 -0.121 0.000 2.598 388 I HA -0.134 4.036 4.170 0.001 0.000 0.284 388 I C 0.315 176.383 176.117 -0.081 0.000 1.140 388 I CA 0.512 61.770 61.300 -0.069 0.000 1.420 388 I CB 0.275 38.265 38.000 -0.017 0.000 1.387 388 I HN 0.951 nan 8.210 nan 0.000 0.553 389 S N 3.198 118.850 115.700 -0.080 0.000 3.348 389 S HA -0.159 4.311 4.470 0.001 0.000 0.366 389 S C 0.040 174.587 174.600 -0.088 0.000 0.953 389 S CA 0.217 58.371 58.200 -0.076 0.000 1.255 389 S CB -2.091 61.079 63.200 -0.052 0.000 0.906 389 S HN 1.140 nan 8.310 nan 0.000 0.495 390 G N -0.121 108.602 108.800 -0.127 0.000 2.725 390 G HA2 0.676 4.637 3.960 0.001 0.000 0.288 390 G HA3 0.676 4.637 3.960 0.001 0.000 0.288 390 G C 0.295 175.096 174.900 -0.165 0.000 1.399 390 G CA -0.164 44.854 45.100 -0.137 0.000 0.859 390 G HN 1.040 nan 8.290 nan 0.000 0.479 391 S N -1.575 114.036 115.700 -0.149 0.000 2.517 391 S HA 0.616 5.086 4.470 0.001 0.000 0.214 391 S C 0.791 175.283 174.600 -0.180 0.000 0.991 391 S CA 1.034 59.146 58.200 -0.146 0.000 0.906 391 S CB 0.121 63.259 63.200 -0.103 0.000 0.789 391 S HN 2.068 nan 8.310 nan 0.000 0.513 392 A N 0.080 122.767 122.820 -0.222 0.000 2.583 392 A HA 0.595 4.916 4.320 0.001 0.000 0.292 392 A C -1.262 176.149 177.584 -0.287 0.000 1.045 392 A CA -0.980 50.911 52.037 -0.244 0.000 0.672 392 A CB -0.145 18.793 19.000 -0.103 0.000 1.283 392 A HN 0.278 nan 8.150 nan 0.000 0.419 393 F N 2.201 122.113 119.950 -0.063 0.000 2.538 393 F HA 0.352 4.880 4.527 0.000 0.000 0.371 393 F C 1.683 177.454 175.800 -0.049 0.000 1.087 393 F CA 1.199 59.159 58.000 -0.067 0.000 1.250 393 F CB 0.974 39.913 39.000 -0.101 0.000 1.110 393 F HN 0.674 nan 8.300 nan 0.000 0.570 394 S N 2.503 118.293 115.700 0.150 0.000 2.634 394 S HA 0.187 4.657 4.470 0.001 0.000 0.261 394 S C 1.144 175.787 174.600 0.071 0.000 1.271 394 S CA -0.804 57.440 58.200 0.074 0.000 0.985 394 S CB 1.335 64.563 63.200 0.047 0.000 0.968 394 S HN 0.680 nan 8.310 nan 0.000 0.568 395 K N 0.481 120.906 120.400 0.042 0.000 2.097 395 K HA -0.044 4.277 4.320 0.001 0.000 0.206 395 K C 2.057 178.673 176.600 0.028 0.000 1.049 395 K CA 2.104 58.411 56.287 0.033 0.000 0.933 395 K CB -1.160 31.353 32.500 0.022 0.000 0.717 395 K HN 0.758 nan 8.250 nan 0.000 0.442 396 T N 1.353 115.922 114.554 0.025 0.000 2.684 396 T HA -0.143 4.208 4.350 0.001 0.000 0.267 396 T C 1.102 175.812 174.700 0.017 0.000 1.036 396 T CA 1.669 63.778 62.100 0.015 0.000 1.148 396 T CB -0.470 68.406 68.868 0.014 0.000 0.863 396 T HN 0.304 nan 8.240 nan 0.000 0.436 397 D N 0.856 121.282 120.400 0.043 0.000 2.106 397 D HA -0.136 4.504 4.640 0.001 0.000 0.191 397 D C 2.117 178.429 176.300 0.020 0.000 0.997 397 D CA 1.316 55.342 54.000 0.043 0.000 0.834 397 D CB -0.471 40.400 40.800 0.118 0.000 0.956 397 D HN 0.558 nan 8.370 nan 0.000 0.448 398 E N 0.311 120.528 120.200 0.029 0.000 2.058 398 E HA -0.211 4.139 4.350 0.001 0.000 0.194 398 E C 1.718 178.357 176.600 0.065 0.000 0.997 398 E CA 1.144 57.571 56.400 0.046 0.000 0.801 398 E CB 0.102 29.830 29.700 0.046 0.000 0.746 398 E HN 0.103 nan 8.360 nan 0.000 0.450 399 N N 0.856 119.570 118.700 0.023 0.000 2.166 399 N HA -0.119 4.621 4.740 0.001 0.000 0.186 399 N C 1.467 176.935 175.510 -0.071 0.000 1.019 399 N CA 0.913 53.957 53.050 -0.009 0.000 0.856 399 N CB -0.478 38.000 38.487 -0.015 0.000 0.993 399 N HN 0.221 nan 8.380 nan 0.000 0.426 400 N N 0.280 118.921 118.700 -0.099 0.000 2.166 400 N HA -0.097 4.643 4.740 0.001 0.000 0.186 400 N C 1.490 176.776 175.510 -0.373 0.000 1.019 400 N CA 0.481 53.351 53.050 -0.299 0.000 0.856 400 N CB -0.416 37.946 38.487 -0.209 0.000 0.993 400 N HN 0.180 nan 8.380 nan 0.000 0.426 401 F N 1.775 121.621 119.950 -0.173 0.000 2.206 401 F HA 0.061 4.588 4.527 0.000 0.000 0.298 401 F C 1.204 177.001 175.800 -0.005 0.000 1.090 401 F CA 0.712 58.717 58.000 0.008 0.000 1.323 401 F CB 0.051 39.048 39.000 -0.005 0.000 1.028 401 F HN -0.178 nan 8.300 nan 0.000 0.492 405 A N 0.644 123.458 122.820 -0.009 0.000 1.908 405 A HA -0.114 4.206 4.320 0.001 0.000 0.218 405 A C 1.946 179.577 177.584 0.079 0.000 1.181 405 A CA 2.449 54.479 52.037 -0.013 0.000 0.627 405 A CB -0.919 18.050 19.000 -0.052 0.000 0.818 405 A HN 0.186 nan 8.150 nan 0.000 0.445 406 V N -1.598 118.373 119.914 0.095 0.000 2.379 406 V HA -0.177 3.943 4.120 0.001 0.000 0.245 406 V C 2.217 178.404 176.094 0.155 0.000 1.044 406 V CA 1.736 64.094 62.300 0.097 0.000 1.036 406 V CB -1.023 30.841 31.823 0.068 0.000 0.664 406 V HN 0.609 nan 8.190 nan 0.000 0.453 407 F N 0.680 120.685 119.950 0.092 0.000 2.087 407 F HA -0.317 4.210 4.527 0.000 0.000 0.299 407 F C 2.433 178.319 175.800 0.142 0.000 1.100 407 F CA 2.331 60.422 58.000 0.150 0.000 1.226 407 F CB -0.404 38.754 39.000 0.263 0.000 0.983 407 F HN 0.153 nan 8.300 nan 0.000 0.479 408 C N 0.106 119.620 119.300 0.356 0.000 2.440 408 C HA -0.028 4.433 4.460 0.001 0.000 0.278 408 C C 3.131 178.187 174.990 0.111 0.000 1.295 408 C CA 0.907 60.064 59.018 0.232 0.000 1.738 408 C CB -1.759 26.090 27.740 0.180 0.000 1.987 408 C HN 0.650 nan 8.230 nan 0.000 0.492 409 A N 0.487 123.363 122.820 0.092 0.000 1.902 409 A HA -0.119 4.201 4.320 0.001 0.000 0.217 409 A C 2.095 179.722 177.584 0.071 0.000 1.181 409 A CA 1.517 53.600 52.037 0.076 0.000 0.623 409 A CB -0.601 18.438 19.000 0.065 0.000 0.818 409 A HN 0.604 nan 8.150 nan 0.000 0.443 410 L N -0.901 120.331 121.223 0.015 0.000 2.093 410 L HA -0.148 4.192 4.340 0.001 0.000 0.208 410 L C 3.096 179.956 176.870 -0.016 0.000 1.085 410 L CA 0.917 55.737 54.840 -0.032 0.000 0.755 410 L CB -0.508 41.481 42.059 -0.116 0.000 0.904 410 L HN 0.434 nan 8.230 nan 0.000 0.435 411 A N -0.047 122.729 122.820 -0.073 0.000 1.877 411 A HA -0.187 4.133 4.320 0.001 0.000 0.216 411 A C 2.197 179.841 177.584 0.100 0.000 1.186 411 A CA 1.349 53.385 52.037 -0.001 0.000 0.620 411 A CB -0.629 18.372 19.000 0.001 0.000 0.822 411 A HN 0.251 nan 8.150 nan 0.000 0.443 412 L N -0.773 120.505 121.223 0.092 0.000 2.083 412 L HA -0.198 4.142 4.340 0.001 0.000 0.209 412 L C 2.355 179.288 176.870 0.106 0.000 1.083 412 L CA 2.563 57.455 54.840 0.088 0.000 0.752 412 L CB -1.682 40.416 42.059 0.066 0.000 0.899 412 L HN 0.733 nan 8.230 nan 0.000 0.433 413 H N -1.461 117.627 119.070 0.030 0.000 2.353 413 H HA -0.171 4.386 4.556 0.000 0.000 0.300 413 H C 2.484 177.840 175.328 0.047 0.000 1.090 413 H CA 2.177 58.241 56.048 0.026 0.000 1.327 413 H CB 0.229 29.996 29.762 0.008 0.000 1.383 413 H HN 0.284 nan 8.280 nan 0.000 0.508 414 C N 0.454 119.923 119.300 0.281 0.000 2.425 414 C HA -0.063 4.397 4.460 0.001 0.000 0.277 414 C C 3.068 178.245 174.990 0.312 0.000 1.280 414 C CA 0.950 60.127 59.018 0.265 0.000 1.744 414 C CB -1.194 26.677 27.740 0.219 0.000 1.989 414 C HN 0.792 nan 8.230 nan 0.000 0.491 415 A N 0.615 123.582 122.820 0.246 0.000 1.873 415 A HA -0.072 4.249 4.320 0.001 0.000 0.215 415 A C 1.077 178.764 177.584 0.171 0.000 1.186 415 A CA 1.008 53.178 52.037 0.222 0.000 0.616 415 A CB -0.727 18.348 19.000 0.125 0.000 0.823 415 A HN 0.781 nan 8.150 nan 0.000 0.442 419 H N 1.466 120.645 119.070 0.181 0.000 2.431 419 H HA -0.123 4.434 4.556 0.001 0.000 0.297 419 H C 1.677 177.039 175.328 0.057 0.000 1.115 419 H CA 2.362 58.469 56.048 0.097 0.000 1.277 419 H CB 0.198 29.998 29.762 0.063 0.000 1.372 419 H HN 0.218 nan 8.280 nan 0.000 0.516 420 R N -0.455 120.098 120.500 0.089 0.000 2.280 420 R HA 0.128 4.468 4.340 0.001 0.000 0.207 420 R C -0.166 176.118 176.300 -0.027 0.000 1.043 420 R CA 0.731 56.836 56.100 0.008 0.000 1.006 420 R CB 0.365 30.676 30.300 0.019 0.000 0.885 420 R HN 0.298 nan 8.270 nan 0.000 0.467 421 I N 0.722 121.287 120.570 -0.008 0.000 2.545 421 I HA 0.394 4.564 4.170 0.001 0.000 0.292 421 I C -0.564 175.566 176.117 0.021 0.000 1.040 421 I CA -1.166 60.130 61.300 -0.006 0.000 1.068 421 I CB 2.070 40.057 38.000 -0.022 0.000 1.251 421 I HN -0.151 nan 8.210 nan 0.000 0.424 422 R N 0.000 120.500 120.500 0.000 0.000 2.786 422 R HA 0.000 4.340 4.340 0.001 0.000 0.208 422 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 422 R CB 0.000 30.278 30.300 -0.037 0.000 0.687 422 R HN 0.000 nan 8.270 nan 0.000 0.535